Gaussian 09 GINC-KIMIK2097 CBGUSER 000030829 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s4;s5;s8;s9;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2197.inp" -scrdir="/scratch/" chk=000030829.chk nprocshared=8 mem=21GB #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 000030829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 29 5 30 6 7 18 6 8 12 7 9 13 14 15 16 17 10 19 20 11 21 22 23 24 25 26 27 28 1.4283 0.9725 1.4281 0.9726 1.4566 1.4566 1.0188 1.5327 1.534 1.0962 1.5326 1.534 1.0962 1.0978 1.0979 1.098 1.0978 1.5237 1.0969 1.0957 1.5238 1.0968 1.095 1.0947 1.0945 1.0946 1.0947 1.0943 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 6 7 1 1 1 6 6 8 2 2 2 7 7 9 3 3 3 4 4 14 3 3 3 5 5 16 4 4 4 10 10 19 5 5 5 11 11 21 8 8 8 23 23 24 9 9 9 26 26 27 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 11 11 11 11 11 11 29 30 7 18 18 6 8 12 8 12 12 7 9 13 9 13 13 4 14 15 14 15 15 5 16 17 16 17 17 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.9252 107.9246 110.949 109.1061 110.077 108.2138 108.5155 107.1915 112.7852 110.0239 109.9279 108.2212 108.5258 107.25 112.7753 109.9726 109.9179 112.2046 110.2761 110.4711 109.1533 108.3573 106.1762 112.216 110.5433 110.2073 109.3681 108.1548 106.141 112.284 109.8788 110.3037 108.001 108.7756 107.4502 112.2765 109.9282 110.6305 108.0909 108.1968 107.5648 110.0666 111.5408 110.9263 107.7307 108.0339 108.4174 110.0722 111.5273 110.9364 107.7256 108.0342 108.4198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 7 7 7 18 18 18 6 6 6 18 18 18 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 7 7 7 13 13 13 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 8 12 7 9 13 4 14 15 4 14 15 5 16 17 5 16 17 3 14 15 3 14 15 3 14 15 10 19 20 10 19 20 10 19 20 3 16 17 3 16 17 3 16 17 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 61.8859 -60.8085 -179.4851 61.9297 -60.7635 -179.4661 -177.5618 60.5281 -56.5324 -56.1203 -178.0304 64.9091 -177.5622 60.0524 -56.9667 61.568 -60.8174 -177.8366 177.7153 -59.7364 55.4764 -62.2299 60.3183 175.5312 60.9013 -176.5504 -61.3375 -57.0742 63.1453 -178.5747 -176.9553 -56.7358 61.5442 59.8601 -179.9204 -61.6405 177.7089 -59.2415 55.9337 -62.2245 60.8251 176.0003 60.8489 -176.1015 -60.9263 -57.0681 63.294 -178.0535 -176.9593 -56.5972 62.0553 59.9368 -179.7011 -61.0486 -177.4468 63.031 -57.9389 61.251 -58.2712 -179.2411 -55.0761 -174.5984 64.4317 -177.4305 63.0586 -57.9121 61.1494 -58.3616 -179.3323 -55.0552 -174.5662 64.4631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5047 LenP2D= 16790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.82D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00299 0.00324 0.00366 0.00384 0.00428 0.00452 0.00944 0.01226 0.01318 0.02391 0.03517 0.03603 0.03904 0.04211 0.04267 0.04477 0.04667 0.04794 0.04851 0.05255 0.05544 0.05549 0.05616 0.05618 0.05659 0.05715 0.07699 0.07790 0.08375 0.08411 0.09132 0.09387 0.11915 0.12195 0.12313 0.12696 0.13025 0.15481 0.15992 0.16000 0.16005 0.16028 0.16041 0.16071 0.16464 0.17321 0.17660 0.19821 0.20393 0.21911 0.21946 0.22066 0.22595 0.23923 0.29025 0.29162 0.29379 0.29897 0.30210 0.31206 0.33779 0.33907 0.33925 0.33970 0.34053 0.34072 0.34108 0.34152 0.34205 0.34228 0.34271 0.34284 0.34291 0.34311 0.34327 0.34809 0.37080 0.37640 0.40122 0.41486 0.44606 0.52400 0.52873 RFO step: Lambda=-1.98750096D-07. 1 2 3 0.00250742 0.00000632 0.00000000 0.00000357 0.00000024 0.00000024 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 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 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 2.79832 1.87458 2.79965 1.87576 2.79680 2.79122 1.94529 2.92427 2.91160 2.09305 2.92149 2.91758 2.08541 2.09731 2.10972 2.12259 2.08954 2.91482 2.10142 2.09099 2.91622 2.10130 2.09523 2.08867 2.08777 2.09044 2.08834 2.08616 2.08958 1.88620 1.88619 2.01291 1.93422 1.94935 1.91301 1.95151 1.79442 1.97337 1.90830 1.91458 1.90003 1.93876 1.81081 1.98615 1.90306 1.91659 1.93991 1.88189 1.98433 1.90607 1.87990 1.86950 1.95979 1.97637 1.88886 1.89527 1.87597 1.86249 1.97408 1.89255 1.88137 1.92087 1.93391 1.85669 1.96889 1.89875 1.90245 1.92262 1.90436 1.86372 1.94236 1.93449 1.93535 1.89044 1.88021 1.87867 1.94365 1.92845 1.93320 1.89487 1.88383 1.87781 1.24114 -0.96141 -3.01397 1.10855 -1.09174 3.13326 3.00413 0.91554 -1.15441 -1.04271 -3.13130 1.08194 -2.90394 1.22493 -0.83612 1.15044 -1.00386 -3.06492 2.92785 -1.28120 0.74342 -1.16529 0.90885 2.93347 0.97320 3.04733 -1.21124 -1.12625 1.00937 3.01272 2.98777 -1.15979 0.84355 0.85279 2.98841 -1.29142 3.02320 -1.06093 0.94779 -1.08738 1.11168 3.12040 1.05867 -3.02545 -1.01674 -1.03169 1.10715 3.13328 3.09985 -1.04450 0.98163 0.96121 3.10005 -1.15700 3.05437 0.94936 -1.13617 0.93463 -1.17038 3.02728 -1.11403 3.06414 0.97861 3.05905 0.95165 -1.12750 0.93363 -1.17376 3.03027 -1.10701 3.06879 0.98964 0.00002 0.00007 -0.00007 0.00006 0.00003 0.00006 0.00003 0.00003 -0.00007 0.00005 0.00007 -0.00004 0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00006 0.00004 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00055 0.00004 -0.00052 0.00006 0.00009 0.00011 0.00009 0.00021 0.00000 0.00006 0.00024 0.00017 0.00006 0.00008 0.00007 0.00013 0.00003 0.00009 0.00000 -0.00006 0.00000 0.00010 -0.00003 0.00006 -0.00001 0.00002 0.00007 0.00002 0.00002 0.00012 0.00008 0.00003 -0.00019 -0.00018 -0.00038 0.00046 -0.00006 0.00011 0.00000 -0.00016 0.00005 0.00040 -0.00011 -0.00025 0.00006 -0.00014 0.00039 0.00014 -0.00010 -0.00026 -0.00011 -0.00008 -0.00005 0.00022 -0.00023 -0.00013 0.00026 -0.00005 0.00000 0.00005 -0.00013 0.00021 0.00009 -0.00025 0.00012 0.00010 -0.00044 -0.00005 -0.00006 0.00034 -0.00013 0.00024 -0.00031 0.00022 0.00017 -0.00018 -0.00008 0.00019 -0.00018 0.00012 0.00008 -0.00012 0.00118 0.00098 0.00099 -0.00047 -0.00047 -0.00043 -0.00078 -0.00078 -0.00071 -0.00117 -0.00117 -0.00110 0.00111 0.00116 0.00125 0.00151 0.00156 0.00165 -0.00037 -0.00013 -0.00043 0.00002 0.00026 -0.00003 -0.00010 0.00014 -0.00016 0.00014 0.00045 0.00012 0.00020 0.00050 0.00017 0.00023 0.00054 0.00021 0.00002 0.00016 0.00017 0.00040 0.00055 0.00056 0.00009 0.00023 0.00024 0.00104 0.00113 0.00135 0.00085 0.00094 0.00116 0.00106 0.00115 0.00137 0.00239 0.00203 0.00231 0.00217 0.00181 0.00209 0.00228 0.00193 0.00220 0.00235 0.00213 0.00227 0.00217 0.00195 0.00210 0.00182 0.00160 0.00175 0.00029 0.00010 0.00007 0.00008 0.00000 0.00010 0.00000 0.00003 -0.00027 0.00010 0.00008 -0.00024 0.00004 0.00004 -0.00009 0.00000 -0.00002 -0.00022 0.00014 0.00015 -0.00010 -0.00006 0.00003 -0.00010 0.00003 0.00009 -0.00007 0.00002 0.00010 0.00020 0.00009 0.00017 0.00005 0.00032 0.00019 -0.00003 0.00014 -0.00028 -0.00001 0.00003 0.00018 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 -0.00033 -0.00033 0.00043 0.00014 -0.00013 0.00024 0.00012 -0.00007 -0.00001 0.00001 -0.00015 0.00010 0.00021 0.00000 -0.00034 -0.00007 0.00020 -0.00002 -0.00004 -0.00010 -0.00021 0.00001 0.00031 0.00004 0.00012 -0.00007 -0.00002 0.00010 0.00000 -0.00014 0.00001 0.00010 -0.00004 0.00008 0.00006 -0.00021 0.00121 0.00145 0.00135 -0.00029 -0.00031 -0.00026 -0.00179 -0.00157 -0.00190 -0.00115 -0.00093 -0.00126 0.00186 0.00181 0.00173 0.00134 0.00129 0.00122 -0.00031 -0.00083 -0.00054 -0.00041 -0.00093 -0.00065 -0.00057 -0.00109 -0.00080 -0.00024 -0.00019 -0.00038 -0.00025 -0.00020 -0.00040 -0.00007 -0.00002 -0.00021 0.00011 0.00011 0.00015 0.00015 0.00015 0.00020 0.00007 0.00007 0.00011 0.00214 0.00205 0.00192 0.00198 0.00189 0.00176 0.00208 0.00199 0.00186 0.00113 0.00097 0.00120 0.00103 0.00087 0.00110 0.00098 0.00082 0.00105 0.00113 0.00096 0.00119 0.00129 0.00112 0.00134 0.00106 0.00089 0.00111 -0.00026 0.00014 -0.00045 0.00014 0.00009 0.00021 0.00009 0.00024 -0.00027 0.00016 0.00032 -0.00007 0.00009 0.00012 -0.00002 0.00013 0.00001 -0.00013 0.00014 0.00009 -0.00010 0.00004 0.00000 -0.00004 0.00002 0.00011 0.00000 0.00004 0.00012 0.00032 0.00017 0.00020 -0.00013 0.00014 -0.00019 0.00043 0.00008 -0.00016 -0.00001 -0.00013 0.00023 0.00036 -0.00013 -0.00031 0.00003 -0.00016 0.00006 -0.00020 0.00033 -0.00012 -0.00025 0.00016 0.00007 0.00015 -0.00025 -0.00012 0.00010 0.00005 0.00022 0.00006 -0.00048 0.00014 0.00029 -0.00026 0.00009 0.00000 -0.00066 -0.00004 0.00025 0.00038 -0.00001 0.00017 -0.00033 0.00032 0.00017 -0.00032 -0.00008 0.00029 -0.00022 0.00019 0.00014 -0.00033 0.00239 0.00244 0.00234 -0.00075 -0.00078 -0.00069 -0.00258 -0.00235 -0.00261 -0.00233 -0.00210 -0.00236 0.00297 0.00296 0.00298 0.00286 0.00285 0.00286 -0.00068 -0.00096 -0.00097 -0.00039 -0.00067 -0.00068 -0.00067 -0.00095 -0.00096 -0.00010 0.00026 -0.00027 -0.00005 0.00030 -0.00022 0.00016 0.00052 -0.00001 0.00013 0.00027 0.00032 0.00055 0.00070 0.00075 0.00015 0.00030 0.00035 0.00319 0.00319 0.00327 0.00283 0.00283 0.00292 0.00314 0.00314 0.00322 0.00352 0.00300 0.00351 0.00320 0.00268 0.00319 0.00326 0.00275 0.00325 0.00348 0.00309 0.00346 0.00346 0.00307 0.00344 0.00288 0.00249 0.00286 2.79806 1.87472 2.79920 1.87591 2.79689 2.79143 1.94539 2.92451 2.91133 2.09321 2.92181 2.91751 2.08551 2.09743 2.10970 2.12272 2.08955 2.91469 2.10156 2.09109 2.91613 2.10134 2.09523 2.08862 2.08779 2.09056 2.08833 2.08620 2.08971 1.88652 1.88636 2.01311 1.93409 1.94949 1.91283 1.95194 1.79449 1.97320 1.90830 1.91446 1.90026 1.93912 1.81067 1.98585 1.90309 1.91643 1.93998 1.88169 1.98466 1.90596 1.87966 1.86966 1.95986 1.97652 1.88862 1.89515 1.87607 1.86253 1.97429 1.89260 1.88089 1.92100 1.93420 1.85642 1.96898 1.89875 1.90179 1.92258 1.90461 1.86410 1.94235 1.93466 1.93502 1.89076 1.88038 1.87835 1.94358 1.92874 1.93298 1.89507 1.88397 1.87748 1.24353 -0.95897 -3.01163 1.10779 -1.09252 3.13257 3.00155 0.91319 -1.15702 -1.04504 -3.13340 1.07958 -2.90097 1.22790 -0.83315 1.15330 -1.00101 -3.06206 2.92717 -1.28216 0.74245 -1.16568 0.90817 2.93279 0.97252 3.04638 -1.21220 -1.12635 1.00964 3.01246 2.98771 -1.15949 0.84333 0.85295 2.98893 -1.29143 3.02332 -1.06065 0.94811 -1.08683 1.11238 3.12115 1.05882 -3.02515 -1.01639 -1.02850 1.11033 3.13655 3.10268 -1.04167 0.98455 0.96435 3.10319 -1.15378 3.05789 0.95236 -1.13266 0.93783 -1.16770 3.03046 -1.11077 3.06689 0.98186 3.06253 0.95475 -1.12404 0.93709 -1.17069 3.03371 -1.10413 3.07128 0.99249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000021 0.009310 0.002508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.250492e-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 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 29 5 30 6 7 18 6 8 12 7 9 13 14 15 16 17 10 19 20 11 21 22 23 24 25 26 27 28 1.4808 0.992 1.4815 0.9926 1.48 1.477 1.0294 1.5475 1.5408 1.1076 1.546 1.5439 1.1036 1.1098 1.1164 1.1232 1.1057 1.5425 1.112 1.1065 1.5432 1.112 1.1087 1.1053 1.1048 1.1062 1.1051 1.1039 1.1058 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 5 6 6 7 1 1 1 6 6 8 2 2 2 7 7 9 3 3 3 4 4 14 3 3 3 5 5 16 4 4 4 10 10 19 5 5 5 11 11 21 8 8 8 23 23 24 9 9 9 26 26 27 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 11 11 11 11 11 11 29 30 7 18 18 6 8 12 8 12 12 7 9 13 9 13 13 4 14 15 14 15 15 5 16 17 16 17 17 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.0712 108.071 115.3312 110.8228 111.6894 109.6077 111.8132 102.8125 113.0656 109.3377 109.6976 108.8638 111.0825 103.7516 113.7982 109.0373 109.8125 111.1489 107.8244 113.6939 109.2099 107.7105 107.1144 112.2875 113.2377 108.2238 108.5908 107.485 106.7126 113.1063 108.435 107.7944 110.0575 110.8048 106.3803 112.8092 108.7905 109.0025 110.1581 109.1117 106.7835 111.289 110.8382 110.8873 108.3145 107.728 107.64 111.3631 110.4923 110.7645 108.5682 107.9355 107.5905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 7 7 7 18 18 18 6 6 6 18 18 18 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 7 7 7 13 13 13 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 8 12 7 9 13 4 14 15 4 14 15 5 16 17 5 16 17 3 14 15 3 14 15 3 14 15 10 19 20 10 19 20 10 19 20 3 16 17 3 16 17 3 16 17 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 71.112 -55.0846 -172.6877 63.515 -62.5519 179.5224 172.1239 52.4563 -66.1427 -59.7428 -179.4103 61.9907 -166.3838 70.1835 -47.9064 65.9156 -57.5171 -175.607 167.7536 -73.4074 42.5948 -66.766 52.073 168.0752 55.7601 174.5991 -69.3987 -64.5292 57.8329 172.6163 171.1866 -66.4513 48.3321 48.8613 171.2235 -73.9931 173.2165 -60.7866 54.3044 -62.3023 63.6946 178.7856 60.6574 -173.3457 -58.2547 -59.1116 63.4348 179.5236 177.6082 -59.8455 56.2433 55.0735 177.6199 -66.2913 175.0027 54.3944 -65.0976 53.5504 -67.0578 173.4502 -63.8295 175.5623 56.0703 175.2704 54.5258 -64.6009 53.4931 -67.2515 173.6218 -63.4268 175.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s4;s5;s8;s9;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.196219 0.000000 3.703281 3.703281 0.000000 1.428265 6.144456 2.481560 0.000000 6.144539 1.428126 2.481657 4.963137 0.000000 2.399490 4.797953 1.456575 1.532694 3.775906 0.000000 4.798034 2.399415 1.456586 3.775888 1.532602 2.400077 0.000000 2.405091 6.583036 3.034636 1.533959 5.322577 2.554061 4.384443 0.000000 6.582967 2.405197 3.034575 5.322380 1.534032 4.384330 2.553899 5.774493 0.000000 2.885669 8.047747 4.454012 2.539164 6.741710 3.909287 5.854874 1.523715 7.027657 0.000000 8.047782 2.885718 4.454040 6.741613 2.539196 5.854862 3.909179 7.027761 1.523816 8.226674 0.000000 2.041335 6.366646 2.751849 1.096180 5.121215 2.168258 4.085529 2.168151 5.156930 2.787082 6.550347 0.000000 6.365564 2.041969 2.750800 5.119997 1.096187 4.084497 2.167530 5.155888 2.168092 6.549184 2.787523 5.367084 0.000000 2.640131 4.920913 2.105959 2.158343 4.075622 1.097807 2.663023 2.794276 4.993007 4.188258 6.401066 3.068106 4.258554 0.000000 2.594070 4.929106 2.108472 2.148151 4.083946 1.097927 2.634605 3.483958 4.562338 4.680967 6.081054 2.489332 4.636636 1.755621 0.000000 4.921391 2.639498 2.109447 4.077715 2.161177 2.663343 1.098018 4.994967 2.801470 6.403613 4.194429 4.263841 3.069559 3.035072 2.422091 0.000000 4.928659 2.594444 2.105142 4.081866 2.145380 2.633889 1.097845 4.557594 3.482286 6.076379 4.678666 4.635902 2.482662 2.421100 2.944850 1.755319 0.000000 3.944172 4.007630 1.018841 2.651585 2.707033 2.032521 2.044154 3.311695 2.697038 4.536477 4.129635 2.493203 3.088025 2.946173 2.423109 2.411788 2.953675 0.000000 2.684775 6.639645 3.366861 2.168041 5.501756 2.777474 4.508330 1.096871 6.214007 2.134906 7.447450 3.074570 5.246564 2.568078 3.754722 5.189598 4.413164 3.914705 0.000000 3.358445 6.072359 2.733820 2.172584 4.738350 2.820965 4.083570 1.095729 5.099633 2.144080 6.226144 2.519125 4.442552 3.177532 3.825087 4.833853 4.371641 2.910906 1.767647 0.000000 6.637603 2.686871 3.365344 5.499521 2.168718 4.506634 2.776996 6.212071 1.096849 7.445170 2.136145 5.245133 3.074960 5.188496 4.416696 2.575747 3.755806 2.930732 6.697581 5.677035 0.000000 6.082546 3.360280 2.743689 4.747950 2.176218 4.094035 2.829426 5.107535 1.094985 6.233187 2.136148 4.453055 2.519714 4.840731 4.388838 3.195052 3.829863 2.149774 5.686787 4.368835 1.768326 0.000000 3.896250 8.491221 5.074089 3.484771 7.178628 4.707946 6.438047 2.159821 7.505503 1.094738 8.583207 3.773937 6.825726 4.872191 5.585206 7.111669 6.597340 5.203934 2.474616 2.446164 8.047294 6.694116 0.000000 2.605578 8.696839 5.067451 2.833138 7.455929 4.235900 6.409858 2.178107 7.820049 1.094461 9.096453 3.192650 7.333122 4.385111 4.872030 6.861219 6.537181 5.223357 2.477036 3.066890 8.151352 7.083142 1.768070 0.000000 3.231751 8.268081 4.651888 2.784086 6.907730 4.230600 6.103595 2.170566 6.953737 1.094629 8.122395 2.583659 6.791711 4.748570 4.877224 6.567474 6.502736 4.489718 3.057039 2.519313 7.309215 6.060802 1.771616 1.775686 0.000000 8.491293 3.896444 5.074138 7.178527 3.484871 6.438091 4.707928 7.505512 2.159981 8.583095 1.094738 6.826856 3.774156 7.109315 6.603253 4.879768 5.583333 4.553847 8.049361 6.688178 2.475468 2.436857 8.956948 9.477495 8.342340 0.000000 8.696620 2.605713 5.067298 7.455610 2.833082 6.409612 4.235655 7.820033 2.177908 9.096309 1.094302 7.333976 3.193545 6.859486 6.540590 4.389474 4.870959 4.862731 8.153565 7.075171 2.478796 3.060608 9.477500 9.919972 9.049506 1.767885 0.000000 8.268348 3.231386 4.652074 6.907898 2.784007 6.103749 4.230461 6.954153 2.170743 8.122772 1.094577 6.793219 2.584072 6.563554 6.507129 4.753912 4.872948 4.430775 7.311974 6.054568 3.057988 2.510747 8.342837 9.050054 8.076191 1.771577 1.775542 0.000000 0.972520 7.236560 3.924351 1.959783 6.273486 2.564274 4.882441 2.562028 6.920591 3.158987 8.371555 2.846000 6.421675 2.378144 2.868793 5.081313 4.794038 4.384129 2.419584 3.567136 7.035809 6.511626 4.017566 2.768475 3.770986 8.918210 8.961770 8.533630 0.000000 7.236996 0.972568 3.924647 6.273767 1.959687 4.882763 2.564594 6.920984 2.561795 8.371822 3.158482 6.422973 2.846483 5.083095 4.795074 2.377958 2.872625 4.127876 7.037979 6.501740 2.421567 3.569836 8.918430 8.962291 8.533648 4.017266 2.767737 3.770195 7.330862 0.000000 2.2009627 0.3586697 0.3316158 -9.91546 -9.91517 -9.89397 -9.88299 -9.87652 -9.87042 -0.94511 -0.94430 -0.84211 -0.71717 -0.70271 -0.66570 -0.62509 -0.57183 -0.56793 -0.53873 -0.53656 -0.45806 -0.44484 -0.43377 -0.41894 -0.41745 -0.39687 -0.39176 -0.38193 -0.37428 -0.35780 -0.34040 -0.33009 -0.32121 -0.31540 -0.30337 -0.30143 -0.29740 -0.29069 -0.26789 -0.26053 -0.22162 -0.21180 -0.17675 0.04181 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6.515168 2.679237 2.906212 5.528320 5.028785 4.554227 2.435019 3.608633 7.452235 6.667163 4.120261 2.948019 4.047995 9.204379 9.176984 8.574476 0.000000 7.579603 0.992610 4.048945 6.491195 2.022986 5.117177 2.653319 6.973566 2.685236 8.361185 3.331854 6.681966 2.876124 5.180755 5.267651 2.463205 2.933460 4.319466 7.184793 6.305976 2.535140 3.679708 8.884460 9.058936 8.400211 4.142811 2.907599 4.014440 7.755335 0.000000 1.9238133 0.3607873 0.3302489 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5030 LenP2D= 16700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.36D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -520.408405084209 -520.495744538578 -0.087339454370 -520.719801780079 -0.224057241501 -520.725710061745 -0.005908281666 -520.729124207578 -0.003414145833 -520.729204020959 -0.000079813381 -520.729208717942 -0.000004696983 -520.729326676052 -0.000117958110 -520.729326764886 -0.000000088834 -520.729326789852 -0.000000024966 -520.729326805758 -0.000000015907 -520.729326806766 -0.000000001008 -520.729326806780 -0.000000000013 -520.729326806789 -0.000000000009 -520.729326807 14 5.188790270825e+02 -2.528119602186e+03 8.320703531025e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532145. IVT= 86394 IEndB= 86394 NGot= 2818572288 MDV= 2757694044 LenX= 2757694044 LenY= 2757671699 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26585269e-01 -6.35954854e-02 3.73398513e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019277586 -0.010356647 0.027120619 -0.020137642 -0.009775127 -0.024834907 0.001700368 0.003320574 -0.010816438 -0.012326689 0.006856579 -0.019516018 0.013149650 0.007211849 0.013436442 0.004610082 0.004979676 0.004494334 -0.003423393 0.007507358 -0.008391947 -0.002484250 0.007840262 0.003207047 0.000960866 0.005244728 -0.003165433 0.003824794 0.002755465 -0.001484815 -0.003557018 0.003867315 0.002120218 0.002450784 0.002033061 0.006780373 -0.000711852 0.000638277 -0.004621073 0.000093664 -0.001819160 -0.008247297 0.002736171 -0.010160292 0.010350404 -0.006937264 -0.010621424 0.012179848 0.002212448 -0.001281306 -0.005394789 -0.001487163 0.008577026 0.006250453 -0.003499480 -0.006710485 -0.006809837 -0.007348027 0.001001044 -0.001989701 0.002571477 -0.007070878 0.007446630 0.007550595 0.004474194 0.001522788 0.002084048 0.005386955 -0.004765944 0.004581721 -0.003274842 0.002815672 0.001098204 0.004159349 0.006214558 -0.002307059 0.005446337 0.004773262 -0.004067117 -0.003573784 -0.002749194 -0.000800555 0.003709094 -0.005972204 0.004645399 -0.009726701 -0.012660314 -0.004460348 -0.010638498 0.012707263 0.027120619 0.008080199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.741968275226 -520.742005788316 -0.000037513089 -520.742004651429 0.000001136887 -520.742006368868 -0.000001717440 -520.742109149251 -0.000102780383 -520.742109334943 -0.000000185692 -520.742109323805 0.000000011138 -520.742109347546 -0.000000023741 -520.742109347826 -0.000000000280 -520.742109347881 -0.000000000055 -520.742109347878 0.000000000003 -520.742109348 11 5.180950437773e+02 -2.506829305994e+03 8.220105274508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532145. IVT= 86394 IEndB= 86394 NGot= 2818572288 MDV= 2757694044 LenX= 2757694044 LenY= 2757671699 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.755965 -18.755185 -13.987937 -9.946921 -9.946026 -9.922896 -9.921020 -9.899334 -9.890217 -9.880751 -9.877670 -0.922959 -0.922120 -0.827070 -0.713712 -0.699016 -0.660286 -0.621548 -0.569130 -0.562438 -0.532868 -0.529779 -0.448741 -0.435607 -0.427730 -0.409505 -0.407753 -0.390366 -0.386679 -0.377850 -0.368754 -0.352855 -0.333247 -0.326939 -0.319533 -0.316627 -0.303557 -0.300743 -0.295091 -0.290394 -0.267739 -0.262860 -0.223018 -0.213748 -0.175510 0.035865 0.043083 0.060363 0.086650 0.096592 0.100713 0.107580 0.121898 0.123350 0.131657 0.133941 0.140124 0.153350 0.157775 0.160978 0.166408 0.171037 0.177288 0.183157 0.184069 0.198561 0.202833 0.207130 0.209374 0.218553 0.225908 0.232957 0.240808 0.258967 0.274815 0.282230 0.285857 0.292835 0.309233 0.316240 0.323437 0.330206 0.338822 0.348794 0.356461 0.367094 0.390470 0.410113 0.423913 0.426443 0.439012 0.454164 0.477405 0.483331 0.500815 0.523951 0.547915 0.600916 0.648671 0.653263 0.678327 0.742142 0.761483 0.783631 0.798693 0.826619 0.849774 0.853189 0.869318 0.899336 0.918708 0.928742 0.968123 0.970542 1.000224 1.009707 1.025130 1.037214 1.056498 1.076220 1.080568 1.083234 1.094587 1.107417 1.126306 1.134125 1.145462 1.185508 1.218939 1.232625 1.235603 1.280227 1.356160 1.397007 1.557299 1.657147 1.667920 22.457583 22.501133 22.579050 22.601513 22.624573 22.637595 22.658163 22.664226 31.506727 41.498780 41.504850 29.118820 29.118761 22.049108 15.960166 15.960054 15.958051 15.958034 15.957989 15.957815 15.957531 15.957625 2.502536 2.510057 1.785073 1.521853 1.493869 1.439456 1.613027 1.470484 1.389532 1.362469 1.403222 1.333780 1.300749 1.342400 1.168453 1.237858 1.151375 1.409684 1.164250 1.149151 1.259346 1.217663 1.347311 1.303223 1.293274 1.368137 1.405958 1.100571 1.092024 1.855823 1.903491 2.255149 2.273677 1.668643 1.602481 1.404886 1.226468 1.194656 1.406866 1.280362 1.223675 1.259723 1.149728 1.416229 1.173605 1.239657 1.155839 1.532619 1.153357 1.401308 1.150328 1.012557 1.379071 1.099929 1.202183 1.342836 1.192601 1.334410 1.452615 1.466803 1.417158 1.546070 1.669512 1.754371 1.454045 1.643252 1.630087 1.693672 1.246025 1.514566 1.488805 1.798680 1.749568 1.307775 1.338688 2.031051 1.895898 2.456575 2.447469 2.334603 2.577817 2.306802 2.164287 1.847134 1.831204 2.054109 1.662458 2.447771 2.408834 2.266032 2.466989 2.566722 2.408659 2.627793 2.699119 3.134587 3.097308 3.046383 2.936795 2.800772 3.098593 2.998854 2.951770 2.931671 2.629828 2.885177 2.754696 2.787658 2.648794 2.595333 2.628896 2.574233 2.614649 2.670592 2.606791 2.751691 2.666771 2.683640 2.746667 2.713741 2.659561 2.817549 2.814079 3.769763 4.826966 4.786018 57.413870 57.417403 57.404737 57.408129 57.388202 57.389163 57.372849 57.372669 80.073007 105.850500 105.850012 5.180950437773D+02 PT812S Mon May 1 14:17:46 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 24 25 26 27 28 29 30 O O N 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 H -0.426131 -0.424154 -0.273988 -0.083635 -0.072894 -0.425748 -0.423719 -0.389502 -0.411161 -0.681768 -0.681410 0.213362 0.241785 0.195105 0.219619 0.166476 0.244915 0.244029 0.186667 0.228449 0.193202 0.200937 0.214521 0.225380 0.209553 0.213175 0.228795 0.216863 0.327391 0.323888 0.00000 -9.92290 -9.92102 -9.89933 -9.89022 -9.88075 -9.87767 -0.92296 -0.92212 -0.82707 -0.71371 -0.69902 -0.66029 -0.62155 -0.56913 -0.56244 -0.53287 -0.52978 -0.44874 -0.43561 -0.42773 -0.40951 -0.40775 -0.39037 -0.38668 -0.37785 -0.36875 -0.35285 -0.33325 -0.32694 -0.31953 -0.31663 -0.30356 -0.30074 -0.29509 -0.29039 -0.26774 -0.26286 -0.22302 -0.21375 -0.17551 0.03586 0.04308 0.06036 0.08665 0.09659 0.10071 0.10758 0.12190 0.12335 0.13166 0.13394 0.14012 0.15335 0.15778 0.16098 0.16641 0.17104 0.17729 0.18316 0.18407 0.19856 0.20283 0.20713 0.20937 0.21855 0.22591 0.23296 0.24081 0.25897 0.27482 0.28223 0.28586 0.29283 0.30923 0.31624 0.32344 0.33021 0.33882 0.34879 0.35646 0.36709 0.39047 0.41011 0.42391 0.42644 0.43901 0.45416 0.47741 0.48333 0.50081 0.52395 0.54792 0.60092 0.64867 0.65326 0.67833 0.74214 0.76148 0.78363 0.79869 0.82662 0.84977 0.85319 0.86932 0.89934 0.91871 0.92874 0.96812 0.97054 1.00022 1.00971 1.02513 1.03721 1.05650 1.07622 1.08057 1.08323 1.09459 1.10742 1.12631 1.13412 1.14546 1.18551 1.21894 1.23262 1.23560 1.28023 1.35616 1.39701 1.55730 1.65715 1.66792 22.45758 22.50113 22.57905 22.60151 22.62457 22.63760 22.65816 22.66423 31.50673 41.49878 41.50485 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85945 0.94821 0.91225 1.12821 1.17523 1.12593 0.39232 0.40231 0.36386 1.13238 0.85945 0.94781 0.91727 1.13859 1.14942 1.14014 0.39290 0.37368 0.38829 1.15934 0.83103 0.83030 0.76309 0.89692 1.05021 1.09999 0.09287 0.30691 0.27832 1.17450 0.81403 0.74400 0.54896 0.75923 0.83865 0.92794 0.01089 0.07115 0.18078 1.17450 0.81403 0.74545 0.53642 0.76774 0.84379 0.91498 0.00392 0.07320 0.18527 1.17435 0.81420 0.73255 0.63754 0.81046 0.87326 0.94317 0.02889 0.14124 0.23696 1.17436 0.81420 0.73360 0.62948 0.82272 0.87453 0.92974 0.04940 0.14093 0.23310 1.17430 0.81428 0.72622 0.60209 0.90974 0.88228 0.86951 0.16048 0.10898 0.13349 1.17431 0.81427 0.72669 0.60307 0.89196 0.88763 0.87748 0.14914 0.10846 0.14710 1.17425 0.81438 0.72458 0.68390 0.89638 0.89206 0.91548 0.18500 0.17787 0.22050 1.17425 0.81437 0.72438 0.68626 0.89186 0.89668 0.91594 0.18073 0.18831 0.20845 0.51804 0.28524 0.51701 0.25826 0.51504 0.29287 0.51121 0.26814 0.51125 0.32146 0.51399 0.24845 0.50699 0.24581 0.51247 0.30600 0.50859 0.25454 0.51232 0.30063 0.51333 0.28948 0.51105 0.27490 0.50892 0.26304 0.51078 0.28153 0.51112 0.27707 0.50816 0.25854 0.51045 0.27687 0.49065 0.18632 0.49073 0.18846 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.440162 -0.439950 -0.308993 -0.070117 -0.059300 -0.392622 -0.402043 -0.381362 -0.380108 -0.684401 -0.681236 0.196719 0.224735 0.192093 0.220652 0.167287 0.237559 0.247200 0.181529 0.236864 0.187043 0.197193 0.214053 0.228042 0.207692 0.211809 0.233297 0.212684 0.323037 0.320807 0.00000 -1.43486127e-01 -1.29561762e-01 3.08717574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3647 -0.3293 0.7847 0.9258 -79.7523 -67.3964 -72.5013 0.5696 -14.8635 1.3534 -6.5356 5.8203 0.7154 0.5696 -14.8635 1.3534 -12.4252 -14.8514 -1.8319 -3.0759 -10.6148 -4.6109 2.3952 3.5079 -3.5063 19.5985 -3747.5762 -633.2311 -266.2003 41.1936 -202.1969 27.7223 11.7587 9.1477 8.0655 -661.8283 -698.4707 -149.6690 15.2433 -13.3159 7.2184 0 -520.7421093 6.929E-9 4.064E-5 -4.8590765,4.3272294,0.5318472,0.4235036,-11.0506506,1.0062354 C01 [X(C8H19N1O2)] -0.1434861 -0.1295618 0.3087176 @ -0.000030956 0.000009746 0.000069704 0.000057182 0.000111821 -0.000054065 0.000022135 0.000026635 -0.000020957 0.000013039 0.000060962 -0.000109312 -0.000090050 -0.000013558 0.000034092 -0.000016384 -0.000056823 0.000034041 -0.000008295 -0.000040468 -0.000007672 0.000085410 0.000061370 0.000125468 -0.000033443 0.000051339 -0.000012924 0.000002219 -0.000051152 -0.000108570 -0.000007573 -0.000056945 0.000095707 0.000005661 0.000018193 0.000038300 -0.000001792 0.000015439 -0.000021212 -0.000016183 0.000002823 -0.000050569 0.000020860 0.000011650 -0.000006078 -0.000011703 -0.000014356 0.000019860 0.000018671 0.000012140 -0.000009152 0.000011263 0.000004697 0.000030552 -0.000005364 -0.000025406 -0.000032851 -0.000047176 -0.000030835 -0.000015538 -0.000001710 -0.000021481 -0.000012315 0.000024340 -0.000008264 -0.000013168 -0.000027248 0.000003249 0.000020374 0.000004103 -0.000000947 0.000022081 0.000001817 -0.000008811 0.000058621 0.000023875 0.000002482 0.000006017 -0.000013148 0.000011938 -0.000012361 0.000008173 0.000000328 -0.000044689 0.000029512 -0.000037630 -0.000063916 -0.000017232 -0.000038137 0.000040535 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s4;s5;s8;s9;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000030829 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s4;s5;s8;s9;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3696.inp" -scrdir="/scratch/" chk=000030829-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 000030829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000062 0.052047 0.013686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.920228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.9816198601 148 340 148 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s4;s5;s8;s9;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.407747 0.000000 3.776552 3.784395 0.000000 1.480809 6.227907 2.497524 0.000000 6.262989 1.481512 2.510739 4.976092 0.000000 2.474946 4.937759 1.480001 1.547456 3.850573 0.000000 4.970329 2.462928 1.477050 3.848729 1.545987 2.498535 0.000000 2.502457 6.500088 3.095260 1.540754 5.228386 2.576193 4.395208 0.000000 6.761878 2.494817 3.084961 5.428715 1.543915 4.528141 2.588442 5.784235 0.000000 3.081450 7.874957 4.429696 2.572622 6.529577 3.950607 5.814280 1.542456 6.871258 0.000000 8.156171 3.011892 4.486643 6.761612 2.571461 5.960512 3.961828 6.899292 1.543199 7.876441 0.000000 2.036418 6.479779 2.714372 1.107595 5.131456 2.180939 4.147161 2.179697 5.261306 2.738783 6.569850 0.000000 6.355479 2.046947 2.764164 4.997675 1.103552 4.066322 2.172762 4.915591 2.180936 6.164976 2.782377 5.238184 0.000000 2.831125 4.920538 2.104224 2.180957 4.039570 1.109849 2.681477 2.759203 5.030742 4.248357 6.389174 3.093095 4.120510 0.000000 2.564403 5.295536 2.182827 2.166127 4.347438 1.116415 2.877501 3.506338 4.907148 4.734305 6.422635 2.553610 4.791909 1.790923 0.000000 5.271202 2.705738 2.180016 4.338733 2.181496 2.904928 1.123226 5.172350 2.860441 6.560547 4.291898 4.531686 3.090919 3.196643 2.844574 0.000000 5.046299 2.628454 2.103770 4.063559 2.154059 2.653521 1.105738 4.455396 3.513244 5.968315 4.723447 4.619530 2.460129 2.358139 3.096781 1.788467 0.000000 4.001469 4.160321 1.029405 2.718392 2.795839 2.081644 2.089310 3.454565 2.813980 4.545072 4.232118 2.498364 3.174005 2.975286 2.512379 2.492554 2.979233 0.000000 2.724925 6.674891 3.575079 2.166598 5.559730 2.860631 4.651885 1.112025 6.361017 2.189133 7.470014 3.083552 5.183202 2.597775 3.776635 5.454313 4.440651 4.170568 0.000000 3.431273 5.742428 2.661142 2.154134 4.436773 2.705310 3.876220 1.106507 4.970208 2.194525 5.959422 2.581476 3.995700 2.910002 3.767368 4.791182 4.010524 3.025890 1.776223 0.000000 6.971020 2.765272 3.456241 5.764326 2.173962 4.756523 2.827246 6.373189 1.111962 7.481395 2.191031 5.531518 3.090446 5.331320 4.883071 2.642804 3.809344 3.077843 6.961049 5.687402 0.000000 6.139870 3.442552 2.720637 4.769362 2.174340 4.139940 2.801170 5.103252 1.108746 6.038476 2.175130 4.451138 2.548601 4.807722 4.585043 3.190831 3.803064 2.184034 5.823868 4.308684 1.782634 0.000000 4.046817 8.298694 5.130587 3.531441 6.995258 4.768645 6.425541 2.199718 7.402695 1.105274 8.265157 3.789809 6.470839 4.900324 5.648909 7.277762 6.486671 5.327977 2.505940 2.579017 8.124003 6.603686 0.000000 2.733263 8.642904 5.050601 2.796930 7.325573 4.286672 6.441294 2.193663 7.690012 1.104800 8.791207 2.984393 7.051267 4.560817 4.883765 7.078150 6.552299 5.165100 2.585385 3.112468 8.201999 6.862253 1.791546 0.000000 3.550375 7.947421 4.497479 2.881367 6.522873 4.252747 5.937905 2.195352 6.612203 1.106215 7.553352 2.607118 6.210351 4.781848 4.972607 6.636382 6.283793 4.365734 3.111050 2.524468 7.201757 5.668418 1.786042 1.784657 0.000000 8.693317 3.993353 5.166660 7.317330 3.532340 6.620653 4.782306 7.528223 2.201177 8.379944 1.105101 6.970958 3.821868 7.176126 7.002281 4.977384 5.648698 4.717222 8.205095 6.619346 2.508906 2.553926 8.808312 9.278285 7.926045 0.000000 8.835724 2.640773 5.077296 7.477386 2.788975 6.514169 4.257087 7.631655 2.189285 8.714994 1.103949 7.389098 3.056052 6.815264 6.929100 4.490619 4.864481 4.969052 8.091768 6.696829 2.583313 3.095843 9.082428 9.619645 8.478614 1.793575 0.000000 8.201478 3.449123 4.634196 6.749876 2.872633 6.102220 4.290965 6.639742 2.194107 7.527744 1.105760 6.603296 2.639133 6.463548 6.730349 4.859992 4.938174 4.461899 7.189065 5.615529 3.111091 2.501824 7.781438 8.514996 7.215921 1.787893 1.783040 0.000000 0.991984 7.537396 4.119623 2.021919 6.497412 2.729517 5.168596 2.639276 7.194457 3.334388 8.572224 2.866003 6.515168 2.679237 2.906212 5.528321 5.028786 4.554227 2.435019 3.608633 7.452236 6.667163 4.120260 2.948018 4.047994 9.204379 9.176985 8.574476 0.000000 7.579602 0.992611 4.048945 6.491195 2.022986 5.117177 2.653319 6.973566 2.685236 8.361185 3.331854 6.681966 2.876124 5.180755 5.267651 2.463204 2.933460 4.319466 7.184794 6.305976 2.535140 3.679708 8.884460 9.058936 8.400211 4.142811 2.907600 4.014441 7.755335 0.000000 C8H19NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s4;s5;s8;s9;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9238132 0.3607873 0.3302489 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5030 LenP2D= 16700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.36D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -520.442430930486 -520.518120165086 -0.075689234600 -520.729760425831 -0.211640260745 -520.737792677184 -0.008032251352 -520.741841651780 -0.004048974596 -520.741961776688 -0.000120124908 -520.741966380558 -0.000004603870 -520.742097284789 -0.000130904230 -520.742097490155 -0.000000205367 -520.742097499591 -0.000000009436 -520.742097534216 -0.000000034625 -520.742097535908 -0.000000001692 -520.742097535956 -0.000000000048 -520.742097535960 -0.000000000004 -520.742097536 14 5.180950589778e+02 -2.506829284944e+03 8.220105085704e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454464. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.98D-15 1.08D-09 XBig12= 8.96D+01 1.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.98D-15 1.08D-09 XBig12= 7.83D+00 4.05D-01. 90 vectors produced by pass 2 Test12= 4.98D-15 1.08D-09 XBig12= 1.16D-02 1.13D-02. 90 vectors produced by pass 3 Test12= 4.98D-15 1.08D-09 XBig12= 1.32D-06 9.43D-05. 33 vectors produced by pass 4 Test12= 4.98D-15 1.08D-09 XBig12= 6.00D-11 9.26D-07. 3 vectors produced by pass 5 Test12= 4.98D-15 1.08D-09 XBig12= 3.06D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 396 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.906 0.302 98.954 -0.898 -0.647 87.491 160.752 -0.010 150.997 1.987 -2.470 148.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1035S Mon May 1 14:22:26 2017 -18.75597 -18.75519 -13.98794 -9.94692 -9.94602 -9.92290 -9.92102 -9.89933 -9.89022 -9.88075 -9.87767 -0.92296 -0.92212 -0.82707 -0.71371 -0.69901 -0.66029 -0.62155 -0.56913 -0.56244 -0.53287 -0.52978 -0.44874 -0.43561 -0.42773 -0.40951 -0.40775 -0.39037 -0.38668 -0.37785 -0.36875 -0.35286 -0.33325 -0.32694 -0.31953 -0.31663 -0.30356 -0.30074 -0.29509 -0.29039 -0.26774 -0.26286 -0.22302 -0.21375 -0.17551 0.03586 0.04308 0.06036 0.08665 0.09659 0.10071 0.10758 0.12190 0.12335 0.13166 0.13394 0.14013 0.15335 0.15778 0.16098 0.16641 0.17104 0.17729 0.18315 0.18407 0.19856 0.20284 0.20713 0.20938 0.21855 0.22591 0.23296 0.24081 0.25896 0.27481 0.28223 0.28586 0.29283 0.30923 0.31623 0.32344 0.33021 0.33882 0.34879 0.35646 0.36709 0.39047 0.41011 0.42391 0.42644 0.43902 0.45417 0.47741 0.48333 0.50082 0.52395 0.54791 0.60092 0.64867 0.65326 0.67833 0.74215 0.76148 0.78362 0.79869 0.82662 0.84977 0.85319 0.86932 0.89934 0.91871 0.92874 0.96813 0.97054 1.00022 1.00971 1.02513 1.03722 1.05650 1.07622 1.08056 1.08323 1.09459 1.10742 1.12630 1.13413 1.14546 1.18551 1.21894 1.23263 1.23561 1.28022 1.35617 1.39701 1.55730 1.65715 1.66793 22.45758 22.50113 22.57905 22.60151 22.62457 22.63760 22.65817 22.66423 31.50673 41.49877 41.50484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.440191 -0.439948 -0.308943 -0.069978 -0.059264 -0.392781 -0.402067 -0.381334 -0.380112 -0.684423 -0.681226 0.196687 0.224728 0.192126 0.220671 0.167276 0.237562 0.247202 0.181514 0.236850 0.187042 0.197193 0.214056 0.228041 0.207697 0.211804 0.233297 0.212676 0.323037 0.320809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.117154 -0.119139 -0.061741 0.126709 0.165464 0.020016 0.002771 0.037031 0.004123 -0.034630 -0.023450 0.00000 1.43200440e-01 -1.44630588e-01 -3.02090973e-01 1.21906311e+02 3.02015907e-01 9.89543940e+01 -8.97968792e-01 -6.46816878e-01 8.74910569e+01 -7.5215 -0.0004 0.0006 0.0007 5.1619 14.7372 31.8801 38.2551 61.2674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6696 37.1243 61.2230 95.8008 104.2494 129.2361 165.7380 188.0474 205.3831 225.7817 240.3767 248.0263 258.1354 302.1291 310.5983 355.5602 419.0936 445.8591 467.0103 528.5418 541.1808 686.8534 759.9400 763.8090 819.7104 824.1773 921.5475 929.3982 949.4630 970.5129 1017.4346 1034.2465 1041.9987 1045.2790 1052.8048 1090.8317 1107.1465 1129.1665 1143.4994 1153.5795 1181.2517 1213.9307 1220.8038 1246.8373 1279.1011 1291.9865 1297.3729 1300.4901 1330.9819 1346.9104 1355.7699 1360.7295 1366.1561 1378.7849 1390.7982 1391.0553 1455.2617 1459.5884 1465.2829 1471.7756 1472.5393 1475.2298 1485.6969 1488.0453 1488.7160 2823.6119 2895.5084 2950.1293 2953.4441 2980.0125 2983.8851 2986.7154 3011.1648 3015.2561 3032.9567 3037.0176 3063.3913 3073.4233 3077.6326 3084.0215 3090.9927 3432.9445 3532.2426 3542.0248 3.4104 3.9466 3.2963 2.0719 2.3010 2.5523 2.1731 1.5239 1.3592 1.8179 2.2555 2.8827 2.6121 1.1774 1.1534 3.7503 2.5080 2.2136 3.1434 3.4961 2.7702 1.2434 1.6719 1.6044 1.5648 1.6175 2.1677 2.3581 1.5572 1.4093 2.4875 2.9154 3.4505 1.5243 1.3992 1.6487 2.4402 2.1760 2.2141 3.1333 1.3240 1.4657 1.3823 1.3109 1.2018 1.2488 1.2551 1.2617 1.3294 1.4868 1.6363 1.2610 1.1862 1.4321 1.2059 1.2116 1.1388 1.1282 1.0731 1.0855 1.0421 1.0420 1.0841 1.0586 1.0557 1.0709 1.0669 1.0621 1.0666 1.0361 1.0364 1.0899 1.0951 1.0868 1.0864 1.0945 1.0892 1.0995 1.0993 1.0998 1.0999 1.0738 1.0656 1.0657 0.0020 0.0032 0.0073 0.0112 0.0147 0.0251 0.0352 0.0317 0.0338 0.0546 0.0768 0.1045 0.1025 0.0633 0.0656 0.2793 0.2595 0.2593 0.4039 0.5754 0.4780 0.3456 0.5689 0.5515 0.6195 0.6473 1.0846 1.2001 0.8271 0.7821 1.5172 1.8374 2.2073 0.9813 0.9137 1.1559 1.7623 1.6347 1.7058 2.4567 1.0885 1.2726 1.2138 1.2008 1.1585 1.2282 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