Gaussian 09 GINC-KIMIK2031 CBGUSER 000239727 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:21OO1O1NCCCCCCC3C3HHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s2s4s5;s3s4s6;s5;s6;s7;s8;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1977.inp" -scrdir="/scratch/" chk=000239727.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 7 8 11 12 11 12 21 6 7 11 13 8 12 14 9 15 10 16 10 17 18 19 20 1.4644 1.4644 1.2034 1.2034 1.4278 1.4278 1.0182 1.5663 1.5605 1.5256 1.1065 1.5605 1.5256 1.1065 1.5503 1.0941 1.5503 1.0941 1.5522 1.1026 1.0986 1.0986 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 11 12 6 6 6 7 7 11 5 5 5 8 8 12 1 1 1 5 5 9 1 1 1 6 6 10 7 7 7 10 10 17 8 8 8 9 9 19 2 2 4 3 3 4 1 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 12 12 12 8 12 21 21 7 11 13 11 13 13 8 12 14 12 14 14 5 9 15 9 15 15 6 10 16 10 16 16 10 17 18 17 18 18 9 19 20 19 20 20 4 5 5 4 6 6 97.9627 113.6654 123.0743 123.0745 101.8966 105.6689 113.5318 112.6241 112.5139 110.2125 101.8967 105.6689 113.5319 112.6243 112.5138 110.2124 101.3597 101.7298 107.955 108.5253 116.7321 118.0755 101.3598 101.7297 107.9551 108.5252 116.732 118.0755 102.2427 110.6009 113.1831 111.3118 112.6334 106.9363 102.2428 113.1833 110.6007 112.6334 111.3116 106.9364 123.4014 129.1342 107.4507 123.4014 129.1341 107.4508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 12 12 21 21 11 11 21 21 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 7 7 13 13 5 5 5 12 12 12 14 14 14 5 5 8 8 14 14 1 1 1 5 5 5 15 15 15 1 1 1 6 6 6 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 9 15 6 10 16 2 5 2 5 3 6 3 6 8 12 14 8 12 14 8 12 14 1 9 15 1 9 15 1 9 15 2 4 2 4 2 4 1 10 16 1 10 16 1 10 16 3 4 3 4 3 4 10 17 18 10 17 18 10 17 18 9 19 20 9 19 20 9 19 20 8 19 20 8 19 20 8 19 20 56.5411 -55.341 179.7299 -56.5409 55.3412 -179.7296 -178.0646 3.1734 -2.8841 178.3539 178.0636 -3.173 2.8831 -178.3535 0.0004 117.8659 -121.2345 -117.8649 0.0006 120.9003 121.2353 -120.8991 0.0005 -34.0257 72.5935 -150.9776 78.7307 -174.6501 -38.2212 -155.9642 -49.345 87.0839 179.5295 -1.8029 69.1124 -112.22 -57.4352 121.2323 34.0251 -72.594 150.9772 -78.7313 174.6495 38.2207 155.9636 49.3444 -87.0844 -179.529 1.8019 -69.1118 112.2191 57.4358 -121.2333 33.5321 -85.0797 154.9519 -72.8318 168.5565 48.5881 151.4097 32.798 -87.1705 -33.5326 -154.9526 85.0789 72.8313 -48.5887 -168.5572 -151.4103 87.1697 -32.7989 0.0003 121.7979 -118.1067 118.1076 -120.0948 0.0006 -121.797 0.0006 120.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3940 LenP2D= 14396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.18D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00662 0.00793 0.00848 0.01321 0.02110 0.02815 0.02862 0.03187 0.03433 0.03767 0.03983 0.04569 0.04971 0.05190 0.05294 0.05423 0.05626 0.05960 0.06528 0.06541 0.07258 0.07510 0.07653 0.08423 0.09366 0.10472 0.11004 0.13657 0.15979 0.16746 0.20387 0.22324 0.23273 0.24937 0.24999 0.25545 0.25922 0.26709 0.27511 0.28801 0.29356 0.30267 0.30692 0.32978 0.32985 0.33389 0.33396 0.33822 0.33839 0.34345 0.34348 0.37404 0.40428 0.44647 0.83193 1.03136 RFO step: Lambda=-2.83673052D-06. 1 2 0.00071831 0.00000060 0.00000791 0.00000788 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82322 2.82322 2.36480 2.36480 2.66747 2.66747 1.93382 2.95717 2.95567 2.89928 2.08252 2.95567 2.89928 2.08252 2.93795 2.07402 2.93795 2.07402 2.97394 2.08236 2.08571 2.08571 2.08236 1.66846 2.00224 2.14005 2.14005 1.77964 1.83876 2.01140 1.96316 1.95515 1.91108 1.77964 1.83876 2.01140 1.96317 1.95515 1.91108 1.77496 1.79245 1.90817 1.90329 2.00988 2.04286 1.77496 1.79245 1.90817 1.90329 2.00988 2.04286 1.77800 1.92162 1.96105 1.93936 1.97321 1.88953 1.77800 1.96105 1.92161 1.97321 1.93935 1.88953 2.18401 2.22668 1.87247 2.18401 2.22668 1.87247 0.99618 -0.97345 3.12875 -0.99618 0.97345 -3.12875 -3.12264 0.01153 -0.02421 3.10997 3.12265 -0.01153 0.02421 -3.10996 0.00000 2.05277 -2.12197 -2.05276 0.00001 2.10845 2.12198 -2.10844 0.00001 -0.61431 1.27064 -2.67518 1.34694 -3.05129 -0.71393 -2.77466 -0.88971 1.44765 3.12749 -0.00645 1.20306 -1.93088 -0.98279 2.16646 0.61430 -1.27065 2.67518 -1.34695 3.05128 0.71393 2.77465 0.88970 -1.44766 -3.12750 0.00644 -1.20307 1.93087 0.98278 -2.16647 0.60354 -1.45536 2.72027 -1.26953 2.95475 0.84719 2.69336 0.63446 -1.47310 -0.60355 -2.72027 1.45536 1.26953 -0.84720 -2.95475 -2.69337 1.47309 -0.63446 0.00000 2.10827 -2.04614 2.04615 -2.12877 0.00000 -2.10827 0.00000 2.12877 0.00044 0.00044 0.00061 0.00061 -0.00018 -0.00018 -0.00005 0.00006 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00017 0.00002 -0.00017 0.00002 0.00028 -0.00001 0.00001 0.00001 -0.00001 -0.00015 0.00012 -0.00006 -0.00006 0.00006 -0.00003 -0.00002 -0.00005 -0.00001 0.00005 0.00006 -0.00003 -0.00002 -0.00005 -0.00001 0.00005 0.00001 0.00002 -0.00007 -0.00005 0.00002 0.00006 0.00001 0.00002 -0.00007 -0.00005 0.00002 0.00006 0.00003 -0.00003 0.00001 0.00003 -0.00005 0.00000 0.00003 0.00001 -0.00003 -0.00005 0.00003 0.00000 0.00018 -0.00016 -0.00003 0.00018 -0.00016 -0.00003 -0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00005 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00005 -0.00004 0.00001 -0.00008 -0.00007 -0.00001 -0.00006 -0.00005 0.00000 0.00005 -0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00005 0.00004 -0.00001 0.00008 0.00007 0.00001 0.00006 0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00005 0.00001 0.00002 0.00006 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00005 -0.00002 -0.00001 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00026 0.00026 0.00047 0.00047 -0.00019 -0.00019 0.00021 -0.00013 0.00008 0.00024 -0.00006 0.00008 0.00024 -0.00006 0.00012 0.00008 0.00012 0.00008 0.00036 0.00002 0.00011 0.00011 0.00002 -0.00011 -0.00009 0.00004 0.00004 0.00005 -0.00008 0.00004 0.00015 -0.00014 0.00000 0.00005 -0.00008 0.00004 0.00015 -0.00014 0.00000 0.00005 0.00007 0.00079 -0.00010 -0.00034 -0.00032 0.00005 0.00007 0.00079 -0.00010 -0.00034 -0.00032 -0.00004 -0.00010 -0.00026 0.00005 0.00012 0.00020 -0.00004 -0.00026 -0.00010 0.00012 0.00005 0.00020 -0.00007 -0.00012 0.00008 -0.00007 -0.00012 0.00008 -0.00009 -0.00002 -0.00010 0.00009 0.00002 0.00010 -0.00005 0.00040 -0.00009 0.00036 0.00005 -0.00040 0.00009 -0.00036 0.00000 0.00015 0.00012 -0.00015 0.00000 -0.00004 -0.00012 0.00004 0.00000 -0.00001 0.00006 -0.00082 -0.00002 0.00005 -0.00083 -0.00001 0.00006 -0.00082 0.00025 -0.00022 0.00017 -0.00030 0.00024 -0.00023 0.00001 -0.00006 0.00082 0.00002 -0.00005 0.00083 0.00001 -0.00006 0.00082 -0.00025 0.00022 -0.00017 0.00030 -0.00024 0.00023 0.00005 0.00005 0.00004 0.00000 0.00000 -0.00001 0.00091 0.00091 0.00090 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00091 -0.00090 -0.00091 0.00000 -0.00028 0.00011 -0.00011 -0.00039 0.00000 0.00028 0.00000 0.00039 0.00147 0.00147 0.00057 0.00057 -0.00085 -0.00085 -0.00035 0.00032 -0.00035 -0.00029 -0.00006 -0.00035 -0.00029 -0.00006 -0.00090 -0.00003 -0.00090 -0.00003 0.00039 -0.00010 -0.00011 -0.00011 -0.00010 -0.00063 0.00034 -0.00014 -0.00014 0.00014 -0.00020 0.00087 -0.00100 0.00017 -0.00002 0.00014 -0.00020 0.00087 -0.00100 0.00017 -0.00002 -0.00017 -0.00010 -0.00150 0.00052 0.00026 0.00073 -0.00017 -0.00010 -0.00150 0.00052 0.00026 0.00073 0.00017 -0.00008 0.00041 -0.00018 -0.00028 -0.00003 0.00017 0.00041 -0.00008 -0.00028 -0.00018 -0.00003 0.00070 -0.00073 0.00004 0.00070 -0.00073 0.00004 0.00030 -0.00017 -0.00019 -0.00030 0.00017 0.00019 -0.00197 -0.00087 -0.00032 0.00078 0.00196 0.00087 0.00032 -0.00078 0.00000 -0.00113 -0.00077 0.00113 0.00000 0.00036 0.00077 -0.00036 0.00000 -0.00040 -0.00041 0.00138 -0.00096 -0.00097 0.00083 -0.00162 -0.00163 0.00017 0.00163 0.00049 0.00202 0.00088 0.00254 0.00140 0.00040 0.00041 -0.00139 0.00096 0.00097 -0.00083 0.00162 0.00163 -0.00017 -0.00162 -0.00049 -0.00202 -0.00088 -0.00254 -0.00140 0.00034 0.00050 0.00032 0.00039 0.00055 0.00037 -0.00120 -0.00104 -0.00122 -0.00034 -0.00032 -0.00050 -0.00039 -0.00037 -0.00055 0.00120 0.00123 0.00104 0.00000 0.00046 0.00008 -0.00009 0.00037 0.00000 -0.00046 0.00000 -0.00038 0.00173 0.00173 0.00104 0.00104 -0.00104 -0.00104 -0.00014 0.00020 -0.00026 -0.00005 -0.00012 -0.00026 -0.00005 -0.00012 -0.00078 0.00005 -0.00078 0.00005 0.00075 -0.00008 0.00000 0.00000 -0.00008 -0.00074 0.00025 -0.00009 -0.00009 0.00018 -0.00028 0.00090 -0.00086 0.00003 -0.00002 0.00018 -0.00028 0.00090 -0.00085 0.00003 -0.00002 -0.00012 -0.00003 -0.00071 0.00041 -0.00008 0.00040 -0.00012 -0.00003 -0.00071 0.00041 -0.00008 0.00040 0.00013 -0.00018 0.00015 -0.00013 -0.00015 0.00017 0.00013 0.00015 -0.00018 -0.00015 -0.00013 0.00017 0.00066 -0.00081 0.00016 0.00066 -0.00081 0.00016 0.00021 -0.00019 -0.00028 -0.00020 0.00019 0.00028 -0.00202 -0.00046 -0.00042 0.00114 0.00202 0.00047 0.00041 -0.00114 0.00000 -0.00097 -0.00065 0.00098 0.00000 0.00032 0.00065 -0.00032 0.00000 -0.00041 -0.00035 0.00056 -0.00098 -0.00092 -0.00001 -0.00163 -0.00157 -0.00066 0.00188 0.00026 0.00219 0.00058 0.00278 0.00117 0.00041 0.00035 -0.00056 0.00098 0.00092 0.00000 0.00163 0.00157 0.00065 -0.00187 -0.00026 -0.00219 -0.00058 -0.00278 -0.00117 0.00039 0.00055 0.00036 0.00039 0.00056 0.00036 -0.00029 -0.00013 -0.00032 -0.00039 -0.00036 -0.00055 -0.00039 -0.00036 -0.00056 0.00029 0.00032 0.00013 0.00000 0.00018 0.00020 -0.00020 -0.00002 0.00000 -0.00018 0.00000 0.00002 2.82495 2.82495 2.36585 2.36585 2.66643 2.66643 1.93368 2.95737 2.95540 2.89923 2.08240 2.95541 2.89923 2.08240 2.93718 2.07407 2.93718 2.07407 2.97468 2.08228 2.08571 2.08571 2.08228 1.66771 2.00249 2.13995 2.13995 1.77982 1.83848 2.01231 1.96231 1.95518 1.91106 1.77982 1.83848 2.01230 1.96231 1.95518 1.91107 1.77484 1.79242 1.90746 1.90371 2.00979 2.04326 1.77484 1.79242 1.90746 1.90371 2.00979 2.04326 1.77813 1.92143 1.96120 1.93922 1.97305 1.88970 1.77813 1.96120 1.92143 1.97306 1.93922 1.88970 2.18467 2.22587 1.87263 2.18467 2.22587 1.87263 0.99638 -0.97364 3.12846 -0.99638 0.97365 -3.12846 -3.12467 0.01107 -0.02462 3.11111 3.12467 -0.01106 0.02462 -3.11111 0.00000 2.05180 -2.12262 -2.05179 0.00001 2.10877 2.12263 -2.10876 0.00001 -0.61472 1.27029 -2.67462 1.34597 -3.05221 -0.71394 -2.77629 -0.89128 1.44699 3.12936 -0.00619 1.20525 -1.93030 -0.98001 2.16763 0.61471 -1.27029 2.67462 -1.34598 3.05220 0.71393 2.77628 0.89127 -1.44700 -3.12937 0.00618 -1.20526 1.93029 0.98000 -2.16764 0.60393 -1.45481 2.72063 -1.26914 2.95531 0.84755 2.69307 0.63433 -1.47342 -0.60394 -2.72063 1.45480 1.26914 -0.84756 -2.95531 -2.69308 1.47342 -0.63433 0.00000 2.10845 -2.04594 2.04595 -2.12879 0.00000 -2.10845 0.00000 2.12879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000605 0.000104 0.002682 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.050067e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 7 8 11 12 11 12 21 6 7 11 13 8 12 14 9 15 10 16 10 17 18 19 20 1.494 1.494 1.2514 1.2514 1.4116 1.4116 1.0233 1.5649 1.5641 1.5342 1.102 1.5641 1.5342 1.102 1.5547 1.0975 1.5547 1.0975 1.5737 1.1019 1.1037 1.1037 1.1019 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 7 11 11 12 6 6 6 7 7 11 5 5 5 8 8 12 1 1 1 5 5 9 1 1 1 6 6 10 7 7 7 10 10 17 8 8 8 9 9 19 2 2 4 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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= 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 8 8 8 7 7 7 12 12 21 21 11 11 21 21 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 7 7 13 13 5 5 5 12 12 12 14 14 14 5 5 8 8 14 14 1 1 1 5 5 5 15 15 15 1 1 1 6 6 6 16 16 16 7 7 7 17 17 17 18 18 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 9 15 6 10 16 2 5 2 5 3 6 3 6 8 12 14 8 12 14 8 12 14 1 9 15 1 9 15 1 9 15 2 4 2 4 2 4 1 10 16 1 10 16 1 10 16 3 4 3 4 3 4 10 17 18 10 17 18 10 17 18 9 19 20 9 19 20 9 19 20 8 19 20 8 19 20 8 19 57.0769 -55.7747 179.264 -57.0767 55.7748 -179.2639 -178.9143 0.6607 -1.3869 178.188 178.9147 -0.6605 1.3874 -178.1878 0.0002 117.6152 -121.5798 -117.6146 0.0003 120.8053 121.5805 -120.8045 0.0005 -35.1972 72.8024 -153.2766 77.1742 -174.8261 -40.9052 -158.9764 -50.9768 82.9442 179.1917 -0.3697 68.9301 -110.6313 -56.3097 124.1289 35.1969 -72.8027 153.2764 -77.1746 174.8257 40.9049 158.9758 50.9762 -82.9446 -179.1924 0.3692 -68.9309 110.6308 56.309 -124.1294 34.5805 -83.3861 155.8598 -72.7388 169.2947 48.5405 154.3183 36.3517 -84.4024 -34.5807 -155.8602 83.3858 72.7386 -48.5409 -169.2949 -154.3186 84.402 -36.352 0.0001 120.7951 -117.2353 117.2356 -121.9694 0.0002 -120.7948 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:21OO1O1NCCCCCCC3C3HHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s2s4s5;s3s4s6;s5;s6;s7;s8;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.858495 0.000000 3.858504 4.598080 0.000000 3.352371 2.319181 2.319180 0.000000 2.340913 2.468406 3.646247 2.381721 0.000000 2.340915 3.646249 2.468404 2.381721 1.566328 0.000000 1.464373 3.211397 4.524776 3.455078 1.560534 2.428255 0.000000 1.464372 4.524771 3.211396 3.455074 2.428256 1.560535 2.209727 0.000000 2.338982 4.596400 5.316404 4.704422 2.525073 2.967706 1.550290 2.415246 0.000000 2.338979 5.316408 4.596394 4.704421 2.967713 2.525072 2.415247 1.550289 1.552236 0.000000 3.031067 1.203394 3.526948 1.427820 1.525600 2.464060 2.567955 3.446227 3.903233 4.352663 0.000000 3.031080 3.526947 1.203394 1.427818 2.464059 1.525599 3.446235 2.567959 4.352663 3.903233 2.390389 0.000000 3.309270 2.832145 4.391541 3.139634 1.106457 2.249782 2.232000 3.224182 2.717014 3.344391 2.172125 3.251800 0.000000 3.309268 4.391549 2.832144 3.139639 2.249783 1.106457 3.224175 2.231998 3.344374 2.717006 3.251809 2.172124 2.449854 0.000000 2.080650 3.019846 5.282198 3.864998 2.273365 3.400924 1.094055 3.197371 2.279659 3.396670 2.782610 4.184157 2.833748 4.247022 0.000000 2.080651 5.282187 3.019842 3.864987 3.400922 2.273365 3.197372 1.094055 3.396672 2.279658 4.184143 2.782611 4.247027 2.833748 4.084770 0.000000 2.804744 5.283952 6.224358 5.585440 3.488970 3.982406 2.195908 3.165920 1.102597 2.206630 4.730658 5.292015 3.703623 4.413951 2.517942 3.994295 0.000000 3.301472 4.753893 5.798667 5.071967 2.715849 3.336391 2.225135 3.201507 1.098585 2.220092 4.147177 4.788595 2.440969 3.439830 2.844959 4.229438 1.768709 0.000000 3.301471 5.798685 4.753886 5.071974 3.336408 2.715855 3.201513 2.225135 2.220091 1.098583 4.788609 4.147179 3.439862 2.440968 4.229442 2.844955 2.961749 2.397780 0.000000 2.804732 6.224353 5.283947 5.585434 3.982409 3.488970 3.165914 2.195905 2.206629 1.102599 5.292007 4.730659 4.413967 3.703622 3.994282 2.517942 2.353696 2.961756 1.768710 0.000000 4.158410 2.650683 2.650684 1.018191 3.359606 3.359606 4.354573 4.354568 5.677222 5.677220 2.159197 2.159197 4.069399 4.069406 4.624359 4.624347 6.513965 6.063216 6.063222 6.513958 0.000000 1.5146307 0.9821431 0.6840252 -10.02762 -9.97057 -9.97057 -9.94011 -9.94004 -9.91543 -9.91536 -1.01210 -1.00047 -0.98267 -0.87418 -0.75940 -0.71860 -0.70896 -0.61899 -0.58496 -0.55917 -0.54064 -0.52779 -0.49305 -0.46804 -0.43671 -0.43249 -0.41950 -0.39574 -0.39403 -0.38432 -0.37958 -0.36867 -0.34759 -0.33869 -0.33118 -0.33070 -0.30093 -0.29409 -0.26064 -0.25003 -0.23033 -0.21965 -0.06648 -0.03069 0.04571 0.06091 0.06342 0.08055 0.09391 0.09472 0.11037 0.11067 0.12353 0.12987 0.13625 0.15671 0.16087 0.17438 0.18370 0.19591 0.19957 0.22635 0.24097 0.24998 0.25974 0.26447 0.26655 0.27361 0.29841 0.30300 0.32839 0.33082 0.33722 0.34666 0.35688 0.36567 0.38629 0.39034 0.39833 0.40658 0.41586 0.41826 0.44567 0.46480 0.48273 0.48747 0.49646 0.54229 0.54635 0.58476 0.58708 0.62877 0.65758 0.69945 0.74749 0.75599 0.76386 0.77288 0.80619 0.81297 0.85608 0.87817 0.88253 0.91355 0.91837 0.95672 0.97499 1.00851 1.03383 1.06262 1.07598 1.07643 1.09340 1.09822 1.19040 1.19094 1.22729 1.27124 1.38822 1.44630 1.50658 1.62562 1.70136 1.75685 22.34200 22.45675 22.50128 22.57482 22.58008 22.61863 22.64708 22.66869 31.45106 41.50423 41.54200 41.55129 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 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 -18.77739 -18.76843 -18.76842 -14.04853 -10.02764 -10.02762 -9.97057 -9.97057 -9.94011 -9.94004 -9.91543 -9.91536 -1.01210 -1.00047 -0.98267 -0.87418 -0.75940 -0.71860 -0.70896 -0.61899 -0.58496 -0.55917 -0.54064 -0.52779 -0.49305 -0.46804 -0.43671 -0.43249 -0.41950 -0.39574 -0.39403 -0.38432 -0.37958 -0.36867 -0.34759 -0.33869 -0.33118 -0.33070 -0.30093 -0.29409 -0.26064 -0.25003 -0.23033 -0.21965 -0.06648 -0.03069 0.04571 0.06091 0.06342 0.08055 0.09391 0.09472 0.11037 0.11067 0.12353 0.12987 0.13625 0.15671 0.16087 0.17438 0.18370 0.19591 0.19957 0.22635 0.24097 0.24998 0.25974 0.26447 0.26655 0.27361 0.29841 0.30300 0.32839 0.33082 0.33722 0.34666 0.35688 0.36567 0.38629 0.39034 0.39833 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-0.00016 -2.70753 1.73386 -0.02099 -0.00001 -0.49919 0.00000 0.00000 -0.16516 -0.49497 -0.00001 0.16359 -0.15758 0.00003 -0.09919 0.00000 0.16011 -0.00035 0.00000 0.07948 1.28034 0.00000 -0.00001 0.01039 0.00000 0.15423 -0.02187 0.00000 0.00068 0.00000 0.04646 -0.09401 0.00000 0.00000 0.03273 0.00979 0.00000 -0.00401 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13245 0.85927 0.95173 0.91418 1.34933 0.94012 1.11242 0.49023 0.15075 0.32364 1.13244 0.85921 0.97511 0.82869 1.24831 1.12120 1.04284 0.37666 0.23121 0.35013 1.13244 0.85921 0.97511 0.82869 1.24831 1.12122 1.04283 0.37665 0.23123 0.35012 1.15926 0.83100 0.83856 0.70600 1.00721 0.98202 1.10929 0.23259 0.07413 0.45038 1.17429 0.81402 0.72709 0.59689 0.87282 0.86019 0.91263 0.06444 0.03581 0.17520 1.17429 0.81402 0.72709 0.59689 0.87282 0.86021 0.91262 0.06444 0.03586 0.17516 1.17449 0.81395 0.74854 0.57013 0.87852 0.85625 0.80298 0.04844 0.14924 0.11019 1.17449 0.81395 0.74854 0.57013 0.87852 0.85620 0.80304 0.04844 0.14920 0.11023 1.17429 0.81421 0.72828 0.61414 0.88603 0.85902 0.92308 0.14411 0.10914 0.19971 1.17429 0.81421 0.72828 0.61414 0.88602 0.85903 0.92308 0.14410 0.10914 0.19971 1.17454 0.81396 0.79781 0.22859 0.89098 0.85477 0.74783 0.16414 0.05787 0.14278 1.17454 0.81396 0.79781 0.22859 0.89098 0.85477 0.74784 0.16414 0.05787 0.14278 0.50942 0.22105 0.50942 0.22105 0.51721 0.20192 0.51721 0.20192 0.51409 0.23682 0.51595 0.27154 0.51595 0.27154 0.51409 0.23682 0.48548 0.16955 -2.9599 0.0003 -2.4852 3.8649 -65.2781 -81.7104 -69.1391 -0.0007 2.7122 -0.0014 6.7645 -9.6679 2.9034 -0.0007 2.7122 -0.0014 17.4117 0.0005 -6.6601 -35.9573 -0.0030 6.2883 8.6978 0.0009 2.8480 -0.0048 -1132.9340 -837.0316 -210.9330 -0.0007 4.1588 0.0114 -0.0426 2.4966 -0.0226 -385.3555 -238.4992 -141.8991 -0.0162 -13.4016 -0.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:21OO1O1NCCCCCCC3C3HHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s2s4s5;s3s4s6;s5;s6;s7;s8;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887210 0.000000 3.887228 4.693943 0.000000 3.321735 2.364673 2.364673 0.000000 2.371886 2.502328 3.688774 2.373462 0.000000 2.371888 3.688773 2.502328 2.373461 1.564869 0.000000 1.493985 3.228842 4.562366 3.433532 1.564072 2.431058 0.000000 1.493984 4.562355 3.228850 3.433528 2.431057 1.564073 2.213424 0.000000 2.381245 4.621110 5.361132 4.699351 2.539845 2.985549 1.554698 2.429082 0.000000 2.381244 5.361128 4.621113 4.699350 2.985551 2.539845 2.429081 1.554698 1.573740 0.000000 3.041295 1.251401 3.567196 1.411566 1.534231 2.464552 2.575914 3.449243 3.922350 4.373336 0.000000 3.041305 3.567196 1.251401 1.411566 2.464553 1.534232 3.449250 2.575916 4.373338 3.922351 2.377294 0.000000 3.342666 2.832512 4.447561 3.139432 1.102024 2.265889 2.225617 3.240019 2.736178 3.380636 2.167238 3.263698 0.000000 3.342665 4.447567 2.832510 3.139436 2.265888 1.102024 3.240014 2.225617 3.380626 2.736172 3.263701 2.167239 2.504869 0.000000 2.126509 3.000892 5.334059 3.842232 2.260609 3.404926 1.097522 3.220968 2.274519 3.419553 2.778131 4.191306 2.784538 4.258071 0.000000 2.126509 5.334044 3.000902 3.842225 3.404924 2.260610 3.220969 1.097522 3.419554 2.274519 4.191296 2.778133 4.258074 2.784541 4.142940 0.000000 2.821960 5.292543 6.255006 5.564029 3.497968 3.992614 2.192914 3.170122 1.101935 2.222713 4.739935 5.300548 3.718792 4.445246 2.512741 4.015377 0.000000 3.344392 4.765671 5.844362 5.067875 2.721214 3.349706 2.222796 3.215228 1.103709 2.248408 4.159122 4.805695 2.453073 3.482095 2.814538 4.245366 1.787364 0.000000 3.344392 5.844369 4.765668 5.067878 3.349714 2.721216 3.215231 2.222796 2.248410 1.103709 4.805701 4.159122 3.482115 2.453069 4.245369 2.814536 2.994626 2.438250 0.000000 2.821955 6.254996 5.292550 5.564025 3.992614 3.497968 3.170119 2.192914 2.222713 1.101935 5.300542 4.739936 4.445256 3.718789 4.015372 2.512742 2.367730 2.994627 1.787363 0.000000 4.121909 2.688269 2.688270 1.023334 3.356304 3.356303 4.336190 4.336186 5.674975 5.674974 2.144040 2.144041 4.071312 4.071317 4.604539 4.604532 6.492723 6.062801 6.062803 6.492719 0.000000 1.4736567 0.9786619 0.6766793 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3938 LenP2D= 14365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.23D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.704212427644 -589.770139295907 -0.065926868263 -589.871517544372 -0.101378248465 -589.310549223781 0.560968320590 -589.904758871134 -0.594209647352 -589.955473152087 -0.050714280953 -589.957520939261 -0.002047787174 -589.957634201625 -0.000113262365 -589.957640808700 -0.000006607075 -589.957332459029 0.000308349671 -589.957332965269 -0.000000506240 -589.957332866572 0.000000098697 -589.957333011093 -0.000000144521 -589.957333025924 -0.000000014831 -589.957333026006 -0.000000000083 -589.957333026025 -0.000000000018 -589.957333026041 -0.000000000016 -589.957333026 17 5.877912333445e+02 -2.856609243583e+03 9.402302195253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16453035e+00 1.30737942e-04 -9.77753302e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004997931 -0.000003064 0.025673983 0.021431723 -0.071072295 0.010513527 0.021435521 0.071069466 0.010527763 -0.020830529 0.000000134 -0.005091335 -0.002746001 0.000406002 -0.005193941 -0.002745063 -0.000404818 -0.005195225 -0.001942188 -0.001519152 -0.005821669 -0.001941447 0.001520569 -0.005821026 -0.006370206 -0.010570380 -0.000742608 -0.006371006 0.010570312 -0.000738273 -0.007731780 0.067988231 -0.008799932 -0.007735963 -0.067985124 -0.008811146 0.001160289 -0.000942843 0.003271617 0.001160050 0.000941737 0.003271734 0.000147032 -0.003705008 -0.002438789 0.000147136 0.003705525 -0.002437810 0.000866886 0.000156839 0.001382391 0.001343405 -0.001883923 -0.003209166 0.001343366 0.001885327 -0.003209706 0.000867619 -0.000157425 0.001381453 0.003513226 -0.000000109 0.001488158 0.071072295 0.018888521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.965517958865 -589.966884721830 -0.001366762965 -589.966409439301 0.000475282529 -589.966959127895 -0.000549688594 -589.966985061568 -0.000025933673 -589.966986407249 -0.000001345681 -589.966728766468 0.000257640781 -589.966729239847 -0.000000473379 -589.966729218173 0.000000021673 -589.966729246432 -0.000000028259 -589.966729247978 -0.000000001545 -589.966729248458 -0.000000000480 -589.966729248477 -0.000000000020 -589.966729248477 0.000000000000 -589.966729248 14 5.873010011469e+02 -2.845524082149e+03 9.349840885430e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -18.780645 -18.770483 -18.770482 -14.062867 -10.032856 -10.032839 -9.972688 -9.972684 -9.943245 -9.943179 -9.919267 -9.919210 -0.992222 -0.973818 -0.966974 -0.883511 -0.761192 -0.717091 -0.706535 -0.625293 -0.589556 -0.567735 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0.72773 0.62103 0.88211 0.85315 0.92081 0.13817 0.11378 0.19663 1.17459 0.81399 0.79753 0.24780 0.88055 0.84520 0.73989 0.16759 0.04869 0.15103 1.17459 0.81399 0.79753 0.24780 0.88055 0.84519 0.73989 0.16759 0.04869 0.15103 0.51069 0.21710 0.51069 0.21710 0.51571 0.20485 0.51571 0.20485 0.51388 0.23842 0.51348 0.27471 0.51348 0.27471 0.51388 0.23842 0.48208 0.16495 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.238872 -0.200938 -0.200937 -0.351546 -0.234164 -0.234162 -0.148540 -0.148541 -0.441935 -0.441936 0.133127 0.133126 0.272215 0.272215 0.279441 0.279441 0.247704 0.211813 0.211813 0.247704 0.352971 0.00000 -1.17160877e+00 1.37045994e-04 -1.01002677e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9779 0.0003 -2.5672 3.9318 -65.0753 -82.7893 -69.4856 -0.0008 2.8299 -0.0014 7.3747 -10.3393 2.9645 -0.0008 2.8299 -0.0014 17.0347 0.0009 -7.1449 -38.6238 -0.0033 6.8205 8.7452 0.0009 2.4605 -0.0051 -1137.1022 -864.5264 -214.8308 -0.0020 3.3708 0.0103 -0.0440 2.8409 -0.0236 -392.6977 -238.9134 -146.4664 -0.0168 -12.8351 -0.0011 0 -589.9667292 6.125E-9 2.581E-4 5.4829455,-7.6869842,2.2040388,-0.0005748,2.1039493,-0.0010446 C01 [X(C8H9N1O3)] -1.1716088 0.000137 -1.0100268 @ 0.000123805 -0.000000088 0.000815129 0.000116986 -0.000615501 -0.000043578 0.000116967 0.000615451 -0.000043226 -0.000340454 -0.000000023 -0.000206790 -0.000032022 -0.000074722 -0.000185406 -0.000032113 0.000074756 -0.000185258 -0.000199203 -0.000361135 -0.000520537 -0.000199069 0.000361207 -0.000520398 0.000170380 -0.000218691 0.000100835 0.000170258 0.000218709 0.000100972 0.000038600 0.000797095 0.000259961 0.000038684 -0.000797086 0.000259449 -0.000007974 -0.000015544 0.000047376 -0.000007933 0.000015606 0.000047428 0.000042162 0.000013984 0.000058330 0.000042143 -0.000014036 0.000058407 0.000022241 -0.000011471 0.000009004 -0.000026454 0.000009507 -0.000005785 -0.000026405 -0.000009472 -0.000005754 0.000022224 0.000011460 0.000009009 -0.000032824 -0.000000005 -0.000049169 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:21OO1O1NCCCCCCC3C3HHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s2s4s5;s3s4s6;s5;s6;s7;s8;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239727 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:21OO1O1NCCCCCCC3C3HHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s2s4s5;s3s4s6;s5;s6;s7;s8;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2372.inp" -scrdir="/scratch/" chk=000239727-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 000239727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000818 0.000262 0.004498 0.001810 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.161270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.2722269931 138 324 138 44 44 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 21 21 21 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:21OO1O1NCCCCCCC3C3HHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s2s4s5;s3s4s6;s5;s6;s7;s8;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887211 0.000000 3.887229 4.693943 0.000000 3.321735 2.364673 2.364673 0.000000 2.371887 2.502328 3.688775 2.373462 0.000000 2.371889 3.688774 2.502329 2.373461 1.564870 0.000000 1.493986 3.228842 4.562366 3.433531 1.564071 2.431058 0.000000 1.493985 4.562355 3.228850 3.433528 2.431058 1.564073 2.213424 0.000000 2.381246 4.621110 5.361133 4.699351 2.539845 2.985549 1.554698 2.429082 0.000000 2.381244 5.361128 4.621113 4.699349 2.985551 2.539844 2.429081 1.554698 1.573739 0.000000 3.041296 1.251401 3.567196 1.411566 1.534231 2.464553 2.575913 3.449242 3.922350 4.373335 0.000000 3.041305 3.567196 1.251401 1.411565 2.464554 1.534232 3.449249 2.575916 4.373338 3.922351 2.377294 0.000000 3.342667 2.832512 4.447562 3.139432 1.102023 2.265889 2.225617 3.240019 2.736178 3.380636 2.167238 3.263698 0.000000 3.342666 4.447568 2.832510 3.139436 2.265888 1.102024 3.240014 2.225617 3.380626 2.736172 3.263702 2.167240 2.504869 0.000000 2.126509 3.000892 5.334059 3.842232 2.260609 3.404926 1.097522 3.220968 2.274519 3.419552 2.778131 4.191306 2.784538 4.258071 0.000000 2.126509 5.334044 3.000903 3.842225 3.404924 2.260610 3.220968 1.097522 3.419553 2.274519 4.191296 2.778133 4.258074 2.784541 4.142939 0.000000 2.821960 5.292544 6.255007 5.564029 3.497968 3.992614 2.192915 3.170122 1.101935 2.222713 4.739935 5.300548 3.718792 4.445247 2.512741 4.015377 0.000000 3.344392 4.765671 5.844363 5.067876 2.721215 3.349706 2.222796 3.215228 1.103709 2.248408 4.159122 4.805695 2.453073 3.482095 2.814538 4.245365 1.787364 0.000000 3.344392 5.844369 4.765668 5.067878 3.349714 2.721216 3.215232 2.222797 2.248410 1.103709 4.805701 4.159122 3.482115 2.453069 4.245368 2.814536 2.994626 2.438250 0.000000 2.821955 6.254996 5.292550 5.564025 3.992614 3.497968 3.170119 2.192914 2.222712 1.101936 5.300542 4.739936 4.445256 3.718789 4.015371 2.512742 2.367730 2.994626 1.787363 0.000000 4.121909 2.688270 2.688270 1.023334 3.356303 3.356303 4.336190 4.336186 5.674975 5.674973 2.144040 2.144040 4.071312 4.071317 4.604539 4.604532 6.492723 6.062801 6.062803 6.492719 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:21OO1O1NCCCCCCC3C3HHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s2s4s5;s3s4s6;s5;s6;s7;s8;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4736564 0.9786618 0.6766792 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= 4095 NPrTT= 21189 LenC2= 3938 LenP2D= 14365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.23D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.706421010017 -589.762174878551 -0.055753868534 -589.873104597173 -0.110929718622 -589.247530710887 0.625573886287 -589.912620546707 -0.665089835820 -589.963176312764 -0.050555766057 -589.966739884858 -0.003563572094 -589.966974420906 -0.000234536049 -589.966987262713 -0.000012841807 -589.966742987189 0.000244275524 -589.966742715735 0.000000271454 -589.966743247114 -0.000000531379 -589.966743499041 -0.000000251927 -589.966743519955 -0.000000020913 -589.966743520070 -0.000000000115 -589.966743520171 -0.000000000101 -589.966743520160 0.000000000012 -589.966743520 17 5.873009022943e+02 -2.845523844917e+03 9.349839721099e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347488. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 1.95D+02 1.07D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.00D+02 2.25D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 4.10D-01 1.40D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 2.20D-04 1.78D-03. 49 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 2.39D-08 1.93D-05. 5 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 8.78D-13 1.01D-07. 3 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 4.74D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.063 0.000 107.359 -4.539 0.000 66.067 144.758 0.000 228.557 -9.588 0.000 119.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.500S Sun Feb 4 11:15:31 2018 -18.78065 -18.77048 -18.77048 -14.06287 -10.03286 -10.03284 -9.97269 -9.97269 -9.94325 -9.94318 -9.91927 -9.91921 -0.99222 -0.97382 -0.96697 -0.88351 -0.76119 -0.71709 -0.70654 -0.62529 -0.58956 -0.56774 -0.53629 -0.53011 -0.49254 -0.46494 -0.43640 -0.43022 -0.42008 -0.39369 -0.38748 -0.38138 -0.37653 -0.36489 -0.35010 -0.33425 -0.33047 -0.32767 -0.30160 -0.29664 -0.26338 -0.24566 -0.23113 -0.22159 -0.08074 -0.03744 0.03837 0.05577 0.05640 0.07841 0.09145 0.09276 0.10535 0.10762 0.11802 0.12913 0.13409 0.14434 0.15502 0.16695 0.17639 0.18738 0.19184 0.21978 0.23666 0.24892 0.26116 0.26417 0.26436 0.26742 0.29852 0.30190 0.32316 0.33248 0.33458 0.34193 0.34884 0.35733 0.38589 0.38811 0.39699 0.40348 0.41586 0.41747 0.43791 0.46058 0.47329 0.48416 0.48559 0.50521 0.51328 0.57690 0.57989 0.63640 0.66276 0.69832 0.73776 0.75857 0.76448 0.76831 0.79630 0.79972 0.84823 0.86672 0.87378 0.91374 0.91845 0.94748 0.96997 1.00759 1.03384 1.05742 1.07166 1.07457 1.08944 1.09109 1.17774 1.18814 1.22435 1.27153 1.38604 1.43437 1.49801 1.61934 1.70311 1.74214 22.33417 22.44420 22.49585 22.56986 22.57704 22.61462 22.64198 22.66029 31.43965 41.49419 41.54059 41.54266 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 O O O N C C C C C C C C H H H H H H H H H -0.238856 -0.200942 -0.200941 -0.351532 -0.234175 -0.234174 -0.148578 -0.148579 -0.441933 -0.441934 0.133129 0.133128 0.272231 0.272230 0.279450 0.279450 0.247707 0.211821 0.211822 0.247706 0.352971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.238856 -0.200942 -0.200941 0.001439 0.038056 0.038057 0.130872 0.130871 0.017595 0.017594 0.133129 0.133128 0.00000 1.18730645e+00 -5.02762169e-06 -9.91499399e-01 9.90625366e+01 8.28269576e-05 1.07358509e+02 -4.53879520e+00 9.56129397e-06 6.60670474e+01 -20.0597 -14.3769 -0.0011 -0.0004 0.0002 3.8605 65.5689 142.9459 170.8029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.3026 142.9428 170.7963 176.3143 245.1180 304.1635 410.5211 469.4665 523.3956 549.1675 600.6500 629.4061 638.9979 717.3551 754.7309 779.8537 791.8472 793.2121 851.0568 874.6254 882.1872 898.3928 904.7046 945.2624 968.8253 982.2350 988.4584 1030.0564 1039.2356 1117.0116 1165.9868 1181.3325 1186.8613 1202.4061 1203.2489 1233.6988 1234.8089 1238.7431 1275.8394 1277.8833 1281.6248 1297.6495 1312.6950 1329.2562 1460.8208 1476.9171 1665.3569 1703.0305 3022.3219 3035.0406 3063.2315 3076.1506 3082.8091 3104.2389 3126.4621 3133.4347 3548.1877 4.6637 10.5184 5.0333 4.0025 2.0920 5.4859 4.7108 5.9092 5.6282 4.1609 9.0184 7.5400 3.5720 4.2679 1.3471 5.0913 5.1428 1.9652 2.2367 4.3245 2.7410 3.3464 3.7710 2.9728 3.7822 1.7268 2.1015 2.2531 1.6456 1.1649 1.9569 3.3126 1.2793 1.2925 1.3795 1.5860 1.6031 1.2546 2.6509 1.5192 1.6421 1.9120 1.4502 1.7445 1.0823 1.0941 7.6842 12.6254 1.0591 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