Gaussian 09 GINC-KIMIK2151 CBGUSER 000161861 EM64L-G09RevD.01 5-Sep-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 178.12319999999994 0 1 AuxInfo=1/0/N:9,10,14,8,12,4,5,7,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:31OONCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s3;s3;s1s7;s8;s2s11s12;s1;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-445.inp" -scrdir="/scratch/" chk=000161861.chk nprocshared=12 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 000161861 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 14 14 14 11 14 13 28 5 9 10 5 6 15 16 17 18 7 8 11 19 12 20 21 22 23 24 25 26 13 13 27 29 30 31 1.3621 1.4263 1.3623 0.9731 1.4624 1.4625 1.4624 1.5291 1.5079 1.0982 1.0957 1.0978 1.0989 1.3866 1.3866 1.3949 1.0844 1.3947 1.0863 1.0957 1.0961 1.0958 1.0972 1.0963 1.0943 1.395 1.3947 1.0866 1.0954 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 5 5 9 5 5 5 6 6 15 3 3 3 4 4 17 4 4 7 6 6 11 6 6 12 3 3 3 21 21 22 3 3 3 24 24 25 1 1 7 8 8 13 2 2 11 1 1 1 29 29 30 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 28 9 10 10 6 15 16 15 16 16 4 17 18 17 18 18 7 8 8 11 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 13 13 13 27 27 11 12 12 29 30 31 30 31 31 117.0337 108.3139 110.4516 110.4636 110.4584 111.5358 110.3426 112.6192 109.5609 106.6699 105.8846 110.9959 109.3374 110.8258 109.0491 109.7797 106.7429 119.3907 119.4109 121.1984 119.3952 117.2175 123.387 119.4073 121.132 119.4606 110.5845 112.2324 110.6119 108.3517 106.5092 108.3455 110.3002 112.6456 111.9029 107.4242 104.5806 109.5879 119.463 120.5436 119.9934 119.9993 119.6416 120.359 120.5191 119.4745 120.0064 111.6374 111.635 107.0938 112.4231 106.8259 106.8372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 28 28 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 1 1 7 7 8 8 27 27 1 1 1 1 1 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 14 14 14 13 13 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 13 29 30 31 11 12 4 17 18 4 17 18 21 22 23 21 22 23 24 25 26 24 25 26 3 17 18 3 17 18 3 17 18 7 8 7 8 7 8 11 19 11 19 12 20 12 20 1 13 1 13 13 27 13 27 2 12 2 12 2 11 2 11 -0.0508 179.999 63.3769 -63.4069 179.9788 -0.0419 -179.9817 178.0872 -61.5702 55.8252 55.5853 175.928 -66.6767 58.6693 -62.4517 176.416 -178.8258 60.0532 -61.0791 169.7984 49.7804 -74.2238 47.3006 -72.7174 163.2783 -179.0758 60.4107 -56.2078 58.9059 -61.6076 -178.2261 -59.1744 -179.6879 63.6936 90.002 -89.9736 -147.5298 32.4946 -33.3498 146.6746 -179.9721 -0.1973 0.003 179.7778 179.9745 0.1002 -0.0007 -179.875 -179.9567 -0.0062 0.2832 -179.7663 0.0014 -179.9813 179.8779 -0.1049 0.0175 179.9569 -179.9325 0.007 179.9355 -0.0046 -0.0819 179.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6414 LenP2D= 21325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.33D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00268 0.00390 0.00866 0.00935 0.01346 0.01610 0.02156 0.02159 0.02166 0.02178 0.02186 0.02193 0.02203 0.02210 0.02231 0.02270 0.02460 0.04247 0.04530 0.05500 0.05628 0.07043 0.07082 0.07521 0.07571 0.09020 0.09484 0.10283 0.10686 0.12774 0.13137 0.15311 0.15967 0.15998 0.16000 0.16000 0.16003 0.16006 0.16031 0.16052 0.16075 0.16211 0.16697 0.17245 0.18285 0.19170 0.21754 0.22129 0.23499 0.23714 0.24681 0.24914 0.25165 0.25507 0.29436 0.30750 0.32497 0.33845 0.33891 0.33964 0.34007 0.34101 0.34134 0.34158 0.34182 0.34200 0.34218 0.34389 0.34599 0.34838 0.35230 0.35269 0.35690 0.36718 0.37372 0.38871 0.40650 0.42858 0.43244 0.46147 0.46896 0.47975 0.49824 0.52615 0.53791 0.56835 RFO step: Lambda=-4.07386488D-08. 1 2 3 0.00297477 0.00000317 0.00000000 0.00000219 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.67259 2.76230 2.64686 1.87857 2.79931 2.79216 2.78967 2.93351 2.87538 2.08894 2.09143 2.09090 2.12171 2.68755 2.67619 2.65891 2.07066 2.67366 2.07147 2.08724 2.11775 2.08840 2.08761 2.11928 2.08486 2.69088 2.65500 2.06743 2.09216 2.09222 2.07856 2.05365 1.88705 1.95515 1.97991 1.94887 1.94905 1.87649 1.91529 1.93244 1.91787 1.87065 1.97463 1.88097 1.95328 1.88594 1.90301 1.86125 2.10093 2.11073 2.07090 2.09602 2.08227 2.10486 2.11799 2.08275 2.08243 1.91430 1.98216 1.91377 1.88420 1.88482 1.88188 1.91008 1.97322 1.92859 1.88447 1.87783 1.88675 2.20747 1.96884 2.10688 2.08888 2.12253 2.07176 2.09585 2.10160 2.08571 1.93703 1.93751 1.84243 1.91384 1.91609 1.91584 0.00985 -3.12736 1.06318 -1.07001 3.13820 -0.00051 -3.13541 -2.85836 -0.77442 1.26663 1.19877 -3.00048 -0.95943 0.98014 -1.12964 3.04712 -3.06050 1.11290 -0.99352 -3.10988 1.07215 -1.04512 0.94398 -1.15717 3.00874 3.02786 0.94678 -1.06975 0.90477 -1.17631 3.09034 -1.12421 3.07790 1.06137 1.49918 -1.60403 -2.69357 0.48642 -0.63046 2.54953 -3.10442 0.04547 -0.00035 -3.13365 3.10331 -0.04433 -0.00054 3.13501 -3.13489 0.00200 -0.00171 3.13518 -0.00021 3.13529 -3.13576 -0.00026 -0.00022 3.13475 -3.13771 -0.00274 3.13678 0.00183 0.00110 -3.13385 0.00007 0.00007 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00025 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00012 -0.00002 -0.00003 0.00000 -0.00002 -0.00004 0.00008 -0.00008 -0.00006 -0.00004 0.00006 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00005 0.00001 -0.00002 -0.00005 -0.00001 -0.00006 -0.00006 0.00000 -0.00019 -0.00003 0.00001 -0.00012 0.00015 0.00000 -0.00024 0.00008 0.00010 -0.00005 0.00010 -0.00004 0.00012 -0.00006 -0.00019 0.00011 0.00006 -0.00019 0.00017 0.00002 -0.00008 -0.00007 0.00015 0.00000 0.00001 -0.00001 -0.00006 0.00010 -0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00004 0.00005 -0.00003 0.00001 -0.00005 -0.00005 0.00009 0.00000 -0.00012 0.00012 -0.00004 0.00008 -0.00004 -0.00013 -0.00008 -0.00012 0.00024 0.00005 0.00003 0.00020 0.00013 0.00021 0.00005 0.00013 0.00017 0.00023 0.00014 -0.00004 0.00007 0.00002 -0.00016 -0.00005 0.00041 0.00039 0.00032 0.00039 0.00037 0.00030 -0.00099 -0.00107 -0.00103 -0.00104 -0.00112 -0.00108 -0.00058 -0.00057 -0.00060 -0.00055 -0.00054 -0.00057 -0.00058 -0.00058 -0.00061 -0.00315 -0.00320 -0.00338 -0.00343 -0.00323 -0.00327 0.00001 0.00019 0.00006 0.00023 -0.00009 0.00005 -0.00013 0.00001 -0.00002 0.00006 -0.00019 -0.00011 0.00007 0.00007 -0.00006 -0.00006 0.00001 -0.00005 -0.00006 -0.00012 -0.00001 0.00005 -0.00001 0.00005 0.00001 0.00003 -0.00004 -0.00001 -0.00006 -0.00006 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00006 0.00011 -0.00001 -0.00002 0.00004 -0.00001 0.00011 0.00000 -0.00004 -0.00004 -0.00003 0.00001 -0.00001 -0.00006 0.00004 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00006 0.00002 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00005 0.00008 0.00000 -0.00001 -0.00003 0.00009 0.00028 -0.00017 -0.00014 -0.00012 0.00000 -0.00019 -0.00007 -0.00001 -0.00005 -0.00011 -0.00005 -0.00009 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 -0.00048 -0.00049 -0.00053 -0.00049 -0.00050 -0.00054 0.00053 0.00050 0.00047 0.00050 0.00047 0.00045 0.00048 0.00045 0.00042 -0.00052 -0.00051 -0.00041 -0.00040 -0.00049 -0.00049 -0.00005 -0.00005 -0.00006 -0.00005 0.00019 0.00006 0.00020 0.00007 0.00011 -0.00010 0.00011 -0.00010 -0.00018 -0.00007 -0.00006 0.00005 -0.00026 -0.00007 -0.00008 0.00012 0.00022 0.00002 0.00011 -0.00009 0.00022 0.00029 -0.00006 -0.00001 -0.00009 -0.00006 0.00001 0.00017 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00011 -0.00009 -0.00007 -0.00003 0.00007 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00006 -0.00007 0.00002 -0.00012 0.00008 0.00001 -0.00013 0.00019 0.00000 -0.00013 0.00008 0.00007 -0.00009 0.00007 -0.00002 0.00011 -0.00012 -0.00015 0.00012 0.00006 -0.00023 0.00020 0.00004 -0.00007 -0.00010 0.00016 -0.00002 0.00006 -0.00004 -0.00004 0.00008 0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00008 -0.00001 -0.00002 -0.00005 0.00007 0.00002 -0.00015 0.00013 -0.00002 0.00006 -0.00004 -0.00010 -0.00014 -0.00005 0.00024 0.00004 0.00000 0.00029 0.00041 0.00004 -0.00009 0.00000 0.00017 0.00003 0.00007 -0.00006 0.00002 -0.00009 -0.00022 -0.00014 0.00050 0.00049 0.00041 0.00049 0.00047 0.00040 -0.00147 -0.00155 -0.00156 -0.00153 -0.00162 -0.00163 -0.00005 -0.00007 -0.00013 -0.00005 -0.00007 -0.00013 -0.00010 -0.00013 -0.00018 -0.00368 -0.00371 -0.00379 -0.00383 -0.00372 -0.00376 -0.00004 0.00014 0.00000 0.00018 0.00010 0.00011 0.00007 0.00008 0.00009 -0.00003 -0.00009 -0.00022 -0.00011 0.00000 -0.00012 -0.00001 -0.00025 -0.00011 -0.00014 0.00000 0.00021 0.00007 0.00010 -0.00003 2.67281 2.76258 2.64680 1.87856 2.79923 2.79210 2.78967 2.93368 2.87535 2.08892 2.09142 2.09089 2.12167 2.68766 2.67610 2.65884 2.07064 2.67373 2.07146 2.08725 2.11772 2.08840 2.08759 2.11923 2.08487 2.69088 2.65497 2.06743 2.09209 2.09215 2.07858 2.05353 1.88713 1.95515 1.97978 1.94907 1.94905 1.87637 1.91538 1.93250 1.91778 1.87072 1.97460 1.88108 1.95317 1.88579 1.90313 1.86131 2.10070 2.11093 2.07093 2.09595 2.08218 2.10503 2.11796 2.08282 2.08239 1.91425 1.98224 1.91377 1.88419 1.88477 1.88189 1.91010 1.97326 1.92857 1.88450 1.87775 1.88675 2.20744 1.96878 2.10695 2.08890 2.12239 2.07188 2.09583 2.10167 2.08567 1.93692 1.93737 1.84238 1.91408 1.91612 1.91584 0.01014 -3.12695 1.06322 -1.07010 3.13820 -0.00034 -3.13538 -2.85829 -0.77448 1.26665 1.19868 -3.00069 -0.95957 0.98064 -1.12916 3.04753 -3.06001 1.11338 -0.99313 -3.11135 1.07060 -1.04668 0.94245 -1.15878 3.00712 3.02781 0.94671 -1.06988 0.90472 -1.17638 3.09022 -1.12431 3.07777 1.06119 1.49550 -1.60774 -2.69736 0.48259 -0.63418 2.54577 -3.10446 0.04561 -0.00035 -3.13347 3.10341 -0.04421 -0.00047 3.13509 -3.13480 0.00196 -0.00180 3.13496 -0.00032 3.13530 -3.13588 -0.00027 -0.00047 3.13463 -3.13785 -0.00274 3.13699 0.00190 0.00120 -3.13389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000012 0.009099 0.002975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.381126e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 14 14 14 11 14 13 28 5 9 10 5 6 15 16 17 18 7 8 11 19 12 20 21 22 23 24 25 26 13 13 27 29 30 31 1.4143 1.4617 1.4007 0.9941 1.4813 1.4775 1.4762 1.5523 1.5216 1.1054 1.1067 1.1065 1.1228 1.4222 1.4162 1.407 1.0957 1.4148 1.0962 1.1045 1.1207 1.1051 1.1047 1.1215 1.1033 1.424 1.405 1.094 1.1071 1.1072 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 5 5 9 5 5 5 6 6 15 3 3 3 4 4 17 4 4 7 6 6 11 6 6 12 3 3 3 21 21 22 3 3 3 24 24 25 1 1 7 8 8 13 2 2 11 1 1 1 29 29 30 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 28 9 10 10 6 15 16 15 16 16 4 17 18 17 18 18 7 8 8 11 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 13 13 13 27 27 11 12 12 29 30 31 30 31 31 117.6656 108.1202 112.0218 113.4403 111.6621 111.6726 107.5152 109.7381 110.7205 109.8861 107.1805 113.1377 107.7717 111.9149 108.0563 109.0347 106.6419 120.3746 120.9362 118.6536 120.093 119.3055 120.5998 121.3517 119.3331 119.3143 109.6811 113.5695 109.651 107.9569 107.9925 107.8237 109.4393 113.0572 110.4999 107.9719 107.5916 108.1031 126.4785 112.8059 120.7151 119.684 121.6122 118.7029 120.0836 120.4129 119.5023 110.9834 111.011 105.5633 109.655 109.7837 109.7694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 28 28 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 1 1 7 7 8 8 27 1 1 1 1 1 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 11 11 14 14 14 13 13 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 13 29 30 31 11 12 4 17 18 4 17 18 21 22 23 21 22 23 24 25 26 24 25 26 3 17 18 3 17 18 3 17 18 7 8 7 8 7 8 11 19 11 19 12 20 12 20 1 13 1 13 13 27 13 27 2 12 2 12 2 11 2 0.5642 -179.1844 60.9158 -61.3069 179.8057 -0.029 -179.646 -163.7719 -44.371 72.5724 68.6844 -171.9147 -54.9714 56.1581 -64.7238 174.5869 -175.3535 63.7646 -56.9247 -178.1832 61.4299 -59.881 54.0861 -66.3008 172.3883 173.4837 54.2466 -61.292 51.8392 -67.3978 177.0635 -64.4122 176.3507 60.812 85.8965 -91.9039 -154.33 27.8696 -36.1225 146.0772 -177.8703 2.6052 -0.0203 -179.5448 177.8065 -2.5397 -0.031 179.6228 -179.616 0.1144 -0.0978 179.6326 -0.012 179.6391 -179.6658 -0.0147 -0.0127 179.6078 -179.7775 -0.157 179.724 0.1048 0.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:9,10,14,8,12,4,5,7,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:31OONCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s3;s3;s1s7;s8;s2s11s12;s1;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779044 0.000000 6.856374 7.794898 0.000000 4.880855 5.643100 2.465567 0.000000 5.562066 6.365283 1.462382 1.529074 0.000000 3.642727 4.135189 3.802000 1.507915 2.510906 0.000000 2.381256 3.663896 4.596860 2.499775 3.323216 1.386638 0.000000 4.151801 3.655331 4.608526 2.499985 3.323186 1.386583 2.416050 0.000000 7.703696 8.646917 1.462453 3.765949 2.402477 4.912885 5.604871 5.633887 0.000000 6.903935 8.262411 1.462406 2.839427 2.402613 4.231661 4.741859 5.302246 2.402596 0.000000 1.362111 2.394186 5.901380 3.781601 4.545291 2.401554 1.394949 2.789730 6.824061 6.126947 0.000000 3.663803 2.381380 5.910333 3.781619 4.545157 2.401469 2.789851 1.394733 6.847786 6.570097 2.416072 0.000000 2.394307 1.362309 6.459543 4.280835 5.046411 2.772919 2.416097 2.415743 7.369237 6.919469 1.395013 1.394736 0.000000 1.426272 4.203557 6.693542 4.985375 5.575404 4.083536 2.697073 4.958673 7.497307 6.478698 2.378151 4.792763 3.674892 0.000000 5.686532 6.097470 2.720389 1.098180 2.170612 2.142118 3.342707 2.637620 4.088403 3.187828 4.500218 4.004265 4.762447 5.904652 0.000000 4.847476 6.050990 2.755872 1.095739 2.197157 2.102949 2.589696 3.308380 4.106681 2.525335 3.954184 4.457954 4.713626 4.684899 1.750813 0.000000 5.884169 6.237033 2.099284 2.153842 1.097823 2.750428 3.743631 3.106977 2.657124 3.353226 4.761036 4.278451 4.981140 6.120636 2.503982 3.087008 0.000000 5.077130 6.195586 2.118647 2.163964 1.098853 2.729039 3.093230 3.703954 2.634426 2.721740 4.251057 4.714015 4.939444 4.950742 3.077104 2.560976 1.762877 0.000000 2.676421 4.575355 4.406615 2.645840 3.334068 2.115255 1.084445 3.374746 5.383845 4.257657 2.187876 3.872927 3.420343 2.381943 3.615387 2.344980 4.016166 2.925088 0.000000 5.238100 4.527034 4.498769 2.715955 3.400658 2.158753 3.404049 1.086318 5.501141 5.362667 3.876012 2.148422 3.396522 6.016410 2.457919 3.660210 2.972155 4.035996 4.267824 0.000000 7.940396 8.563797 2.113337 4.084978 2.651670 5.059181 5.873199 5.534823 1.095728 3.362155 6.977087 6.694623 7.337604 7.906912 4.312854 4.665790 2.432709 2.961730 5.834749 5.280693 0.000000 7.424843 8.607307 2.133828 4.111289 2.706332 5.093264 5.532421 5.943889 1.096095 2.687553 6.701733 7.045130 7.377385 7.092612 4.672974 4.335023 3.080957 2.468991 5.185552 5.991261 1.777168 0.000000 8.696607 9.688531 2.113729 4.574537 3.361609 5.846542 6.562390 6.569810 1.095796 2.671458 7.827673 7.833753 8.391819 8.419185 4.750348 4.795673 3.641925 3.664431 6.278174 6.358045 1.756072 1.777154 0.000000 7.961177 9.357883 2.110885 3.892903 3.354730 5.316133 5.832701 6.342880 2.562503 1.097199 7.217483 7.635538 8.014456 7.463223 4.101773 3.569203 4.188617 3.659104 5.305896 6.320468 3.591215 2.882068 2.361188 0.000000 6.362676 8.018712 2.138929 3.073127 2.617316 4.225296 4.416567 5.448702 2.795830 1.096278 5.764696 6.588809 6.721937 5.770693 3.723876 2.597231 3.658839 2.481552 3.742718 5.711670 3.783153 2.636331 3.211771 1.768060 0.000000 6.796537 8.106729 2.128391 2.629363 2.797314 4.047842 4.600384 5.104505 3.353494 1.094295 5.989484 6.384701 6.758200 6.407727 2.764408 2.081197 3.749442 3.289863 4.151751 5.152506 4.202916 3.747119 3.585575 1.733736 1.789883 0.000000 4.548394 2.626013 6.667897 4.649176 5.345456 3.385307 3.876465 2.150617 7.554292 7.441583 3.403206 1.086630 2.158248 5.773009 4.700574 5.402075 4.913700 5.597440 4.959335 2.466431 7.278979 7.823082 8.522319 8.479539 7.542646 7.249537 0.000000 2.260647 0.973063 8.152399 6.026143 6.733491 4.541166 3.780691 4.322134 8.984197 8.495301 2.392691 3.180235 1.906780 3.655346 6.594531 6.298137 6.720799 6.432373 4.528867 5.281223 8.981258 8.841145 10.029436 9.588028 8.134335 8.356113 3.569408 0.000000 2.094316 4.701815 6.522380 4.740776 5.533280 4.014595 2.708078 5.005704 7.469431 6.125761 2.720378 5.012409 4.036898 1.095352 5.583739 4.241632 6.205814 5.039034 2.205843 6.015323 7.982023 7.146068 8.315228 7.083678 5.459348 5.901367 6.024196 4.245268 0.000000 2.094333 4.701949 6.117975 4.742206 5.045050 4.015902 2.709206 5.006729 6.761012 5.934968 2.720585 5.012953 4.037030 1.095410 5.763473 4.483840 5.608077 4.265655 2.204248 6.015847 7.179192 6.249066 7.686448 6.882713 5.140699 6.036993 6.024539 4.245147 1.820734 0.000000 2.037562 4.682758 7.724276 6.077511 6.629539 5.163453 3.777489 5.972617 8.468996 7.454945 3.272841 5.667036 4.431240 1.095086 6.995323 5.743006 7.167741 5.947140 3.459213 7.044459 8.889248 7.991161 9.380789 8.402516 6.681865 7.399019 6.582062 3.952784 1.758817 1.758992 0.000000 1.2684056 0.3143540 0.2703286 -9.95398 -9.90857 -9.90143 -9.90120 -9.89435 -9.89267 -9.89136 -9.88644 -9.88453 -1.00633 -0.97623 -0.84418 -0.78274 -0.71304 -0.68980 -0.66157 -0.63874 -0.63691 -0.58938 -0.55655 -0.53597 -0.51484 -0.50438 -0.47279 -0.44030 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|31 H 1S|2S 1.13215 0.85957 0.93062 0.88240 1.19996 0.97128 1.31606 0.38558 0.12986 0.47424 1.13223 0.85950 0.94631 0.88436 1.03864 1.14743 1.30050 0.26688 0.33266 0.50869 1.15939 0.83088 0.83688 0.72285 0.93175 1.10443 0.98513 0.08287 0.25122 0.12808 1.17420 0.81409 0.72122 0.69804 0.87511 0.94105 0.88695 0.09330 0.23302 0.14812 1.17433 0.81413 0.73705 0.60314 0.79824 0.94757 0.89719 0.02211 0.28354 0.11475 1.17431 0.81387 0.75191 0.37589 0.90500 0.92698 0.78712 -0.15515 -0.29862 0.16307 1.17423 0.81392 0.74286 0.54341 0.90861 0.94512 0.82236 0.14578 0.19228 0.29391 1.17432 0.81403 0.74856 0.53393 0.91743 0.93692 0.79331 0.12983 0.14203 0.24948 1.17426 0.81429 0.73608 0.67249 0.90432 0.94662 0.84743 0.19104 0.21972 0.13465 1.17424 0.81431 0.73488 0.68548 0.94774 0.84391 0.90992 0.23551 0.13434 0.18278 1.17427 0.81393 0.76769 0.25380 0.90559 0.82997 0.86766 0.06532 -0.08950 0.21140 1.17430 0.81408 0.74922 0.51878 0.92227 0.92892 0.79698 0.05054 0.13583 0.24210 1.17430 0.81397 0.77106 0.27791 0.78667 0.95722 0.85003 0.00934 0.03524 0.18634 1.17428 0.81429 0.74870 0.68019 0.93585 0.75338 0.97481 0.19362 0.09801 0.18317 0.51544 0.25481 0.52136 0.25917 0.52006 0.23556 0.52024 0.28856 0.52043 0.22093 0.52044 0.23191 0.51723 0.25168 0.51841 0.29220 0.51717 0.25416 0.51678 0.25988 0.51795 0.29203 0.51914 0.23446 0.51525 0.23281 0.48680 0.14162 0.51627 0.25419 0.51637 0.25519 0.51638 0.23330 1.1853 3.7673 0.2343 3.9564 -88.6706 -75.8915 -86.5459 -4.6472 1.9632 -0.6357 -4.9679 7.8111 -2.8433 -4.6472 1.9632 -0.6357 -25.4890 0.1452 -2.8150 -25.6596 40.3873 11.0855 -6.2931 -2.0262 -1.8258 -7.4689 -3977.2942 -861.1170 -301.6118 -41.7890 18.4949 -62.8046 10.4426 -19.6985 1.2917 -857.3339 -724.2316 -218.1708 -9.6118 1.3078 -12.1186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:9,10,14,8,12,4,5,7,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:31OONCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s3;s3;s1s7;s8;s2s11s12;s1;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675813 0.000000 7.115299 7.930634 0.000000 5.072726 5.769095 2.532055 0.000000 5.716950 6.474518 1.481332 1.552347 0.000000 3.791186 4.248064 3.866876 1.521588 2.543544 0.000000 2.519135 3.735873 4.714262 2.554663 3.354386 1.422191 0.000000 4.214316 3.723143 4.679453 2.556624 3.412023 1.416180 2.441258 0.000000 8.025277 8.736151 1.477548 3.829684 2.453339 4.966718 5.772583 5.612371 0.000000 7.425568 8.642024 1.476229 3.105021 2.472524 4.516516 5.093726 5.585967 2.443911 0.000000 1.414276 2.447243 6.009093 3.846082 4.582740 2.451341 1.407036 2.806876 6.959157 6.476828 0.000000 3.671541 2.434785 5.994452 3.863451 4.639051 2.468261 2.834545 1.414839 6.838083 6.883023 2.443769 0.000000 2.364108 1.400660 6.563976 4.368495 5.121756 2.847449 2.460507 2.438132 7.434511 7.266861 1.423951 1.404968 0.000000 1.461746 4.136276 7.145001 5.329838 5.878420 4.354713 2.934062 5.145124 8.071580 7.182468 2.461022 4.899205 3.713900 0.000000 5.907162 6.256173 2.697954 1.105420 2.159773 2.174257 3.433332 2.701385 3.982292 3.390769 4.602419 4.101049 4.877854 6.282732 0.000000 5.141705 6.245844 2.829490 1.106735 2.189766 2.164651 2.715746 3.398972 4.248986 2.835314 4.094699 4.591276 4.870683 5.132333 1.780327 0.000000 5.894809 6.238720 2.102175 2.167668 1.106459 2.721350 3.680002 3.146724 2.560182 3.400089 4.687892 4.295643 4.951109 6.277129 2.515830 3.086696 0.000000 5.239265 6.346986 2.167123 2.192541 1.122759 2.799427 3.124226 3.849558 2.851427 2.736435 4.304539 4.869790 5.059568 5.221433 3.088771 2.527424 1.787846 0.000000 2.812332 4.623939 4.607599 2.751675 3.404975 2.179179 1.095748 3.433542 5.696571 4.685990 2.179459 3.930272 3.456141 2.641882 3.758216 2.522313 3.995524 2.947817 0.000000 5.309655 4.604285 4.546720 2.758084 3.507638 2.174430 3.435112 1.096176 5.406602 5.597505 3.903036 2.173022 3.427073 6.223305 2.482638 3.716056 3.083126 4.206441 4.339350 0.000000 8.097192 8.478761 2.121878 4.021786 2.675930 4.963517 5.896630 5.339460 1.104521 3.397300 6.957496 6.502808 7.230049 8.328838 4.054499 4.683838 2.303970 3.210221 6.016001 5.008326 0.000000 7.917795 8.830087 2.182486 4.310379 2.809303 5.294902 5.862710 6.047950 1.120664 2.791992 6.994313 7.160977 7.582625 7.845040 4.703410 4.644629 2.960065 2.756091 5.672013 6.009419 1.799745 0.000000 9.046530 9.776502 2.121962 4.624672 3.405442 5.890296 6.738452 6.528478 1.105136 2.671848 7.973009 7.807214 8.454833 9.041291 4.619047 4.926410 3.577312 3.853984 6.611638 6.228195 1.787564 1.798719 0.000000 8.527789 9.701006 2.117815 4.067717 3.418005 5.532633 6.180546 6.520529 2.646025 1.104714 7.566453 7.858425 8.318081 8.265902 4.150802 3.809261 4.209919 3.758845 5.777977 6.410562 3.644544 3.078344 2.393799 0.000000 7.203989 8.686030 2.175718 3.580653 2.800740 4.793572 5.083456 5.985128 2.804861 1.121473 6.423095 7.169827 7.360753 6.788633 4.136797 3.217344 3.753039 2.592928 4.501906 6.167158 3.820067 2.690492 3.142889 1.800730 0.000000 7.092350 8.357312 2.130062 2.773562 2.741736 4.196740 4.743340 5.326978 3.400761 1.103259 6.150268 6.623605 6.975319 6.831639 3.002158 2.193689 3.765859 3.078346 4.303449 5.384942 4.229179 3.825986 3.650709 1.781651 1.801053 0.000000 4.519772 2.651109 6.761391 4.750749 5.469933 3.465627 3.928434 2.195767 7.515027 7.754638 3.429387 1.094038 2.155756 5.842306 4.815542 5.546128 4.979114 5.788785 5.024150 2.525101 7.051442 7.894329 8.457257 8.681972 8.107994 7.522258 0.000000 2.113909 0.994097 8.291978 6.146065 6.826371 4.649043 3.842509 4.391595 9.112732 8.878936 2.440584 3.242185 1.953504 3.507703 6.754396 6.490324 6.699594 6.552912 4.553428 5.362465 8.945164 9.111027 10.165728 9.964499 8.811320 8.578932 3.610932 0.000000 2.126372 4.656829 6.998804 5.094686 5.838513 4.277941 2.918313 5.198462 8.070414 6.875557 2.775477 5.128836 4.080690 1.107122 5.994653 4.702732 6.384916 5.275934 2.438345 6.232625 8.419036 7.930284 8.969647 7.928548 6.537417 6.377770 6.112890 4.123501 0.000000 2.126740 4.670427 6.570040 5.079011 5.351387 4.283062 2.917078 5.209809 7.371235 6.590193 2.778702 5.142423 4.091151 1.107156 6.120067 4.901363 5.769252 4.544076 2.430678 6.247107 7.670486 7.029477 8.343493 7.663778 6.078904 6.379667 6.130702 4.135435 1.809997 0.000000 2.051657 4.524616 8.210594 6.428916 6.946982 5.419075 4.005559 6.117588 9.093858 8.217720 3.342344 5.711771 4.414681 1.099926 7.375575 6.219332 7.316975 6.245200 3.736694 7.208306 9.347472 8.807401 10.068986 9.292483 7.763978 7.875065 6.570271 3.714121 1.805520 1.805389 0.000000 1.2529206 0.2911103 0.2528322 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6361 LenP2D= 21018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.34D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.410664541798 -633.486587850647 -0.075923308848 -633.651181438550 -0.164593587903 -633.664159497623 -0.012978059073 -633.682299608511 -0.018140110888 -633.683330570145 -0.001030961634 -633.683360651426 -0.000030081281 -633.683368561427 -0.000007910001 -633.683392820515 -0.000024259089 -633.683392786692 0.000000033823 -633.683393090303 -0.000000303611 -633.683393161870 -0.000000071567 -633.683393166592 -0.000000004721 -633.683393166782 -0.000000000190 -633.683393166814 -0.000000000032 -633.683393166799 0.000000000015 -633.683393167 16 6.315857895714e+02 -3.263289813486e+03 1.105210548950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700097. IVT= 112572 IEndB= 112572 NGot= 2818572288 MDV= 2702551792 LenX= 2702551792 LenY= 2702521075 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.66351467e-01 1.48218308e+00 9.21708237e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041613849 0.005677004 0.009978931 -0.025362323 -0.013582831 0.005951303 0.006641639 -0.003177628 -0.002573051 -0.010492543 -0.001466734 -0.004127025 0.000566659 -0.008314628 -0.009670012 0.027602562 -0.003878126 -0.008386790 0.004018711 -0.003235121 0.000058925 -0.005860008 -0.011813442 0.002246325 0.007094491 -0.008877665 -0.000841323 0.014511375 -0.001798907 -0.010549495 0.034860970 0.006447045 -0.007880125 -0.002219883 -0.010079844 0.001053917 0.006643090 -0.007809510 -0.001513353 -0.008667021 0.020283582 0.002044054 0.004902301 -0.004525243 -0.000287139 0.005387288 0.006139305 -0.000242521 -0.000396839 -0.005038796 0.002623607 -0.006577415 0.011834457 0.007855879 -0.000688403 0.005591042 -0.000351091 0.004402570 -0.003963192 -0.001632308 -0.002843931 -0.004897694 0.003267501 -0.002345299 0.011493424 0.010096265 0.005412797 0.001529004 -0.002433323 0.006201413 -0.000016153 0.002573274 -0.007226046 0.012773865 0.004368531 -0.005107844 -0.000710643 -0.003615108 -0.006378360 -0.002615856 0.001351632 -0.011923641 0.014214247 0.002884013 0.007036036 -0.000468706 -0.005487117 0.008732739 -0.000452234 0.001693904 -0.006311237 0.000739979 0.001541722 0.041613849 0.009454804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.703292755756 -633.703384667579 -0.000091911822 -633.703383841311 0.000000826268 -633.703434795878 -0.000050954567 -633.703434783877 0.000000012001 -633.703434998030 -0.000000214153 -633.703435065963 -0.000000067933 -633.703435076131 -0.000000010168 -633.703435076310 -0.000000000180 -633.703435076366 -0.000000000055 -633.703435076376 -0.000000000010 -633.703435076 11 6.305391712215e+02 -3.222514063240e+03 1.085545886457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700097. IVT= 112572 IEndB= 112572 NGot= 2818572288 MDV= 2702551792 LenX= 2702551792 LenY= 2702521075 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804336 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0.442858 0.450896 0.459870 0.477872 0.505854 0.515331 0.530048 0.540959 0.567764 0.581311 0.619191 0.644912 0.659182 0.670988 0.694221 0.717872 0.740151 0.746793 0.787295 0.811692 0.820784 0.836217 0.852535 0.868052 0.909286 0.923206 0.940990 0.951411 0.957567 0.976414 0.997497 1.019566 1.037475 1.040372 1.043292 1.064177 1.071814 1.080980 1.103755 1.121384 1.132585 1.144751 1.155589 1.175136 1.194932 1.228916 1.258864 1.286347 1.334452 1.387103 1.446211 1.510074 1.740193 1.783097 22.301345 22.504238 22.515065 22.548121 22.590437 22.596681 22.614781 22.660785 22.685365 22.712154 22.793104 31.528989 41.532252 41.549849 29.117008 29.116995 22.050179 15.955499 15.958528 15.955665 15.958687 15.957759 15.955661 15.957873 15.953734 15.954709 15.955168 15.956314 2.473175 2.655902 1.746022 1.561406 1.580256 1.651366 1.608833 1.417048 1.665757 1.566328 1.515580 1.663346 1.407489 1.607777 1.520942 1.401405 1.185384 1.174402 1.115616 1.227586 1.164209 1.388783 1.364737 1.162167 1.206795 1.046457 1.360562 1.557033 1.184207 1.360788 1.609025 1.768635 1.861774 1.852121 1.485334 1.439455 1.447409 1.803029 1.657666 1.520809 1.680811 1.900653 1.103867 1.115465 1.652679 1.422123 1.434699 1.419973 1.524411 1.225268 1.381977 1.283934 1.071677 1.291917 1.545569 1.423452 1.195305 1.368764 1.288043 1.419887 1.203310 1.331611 1.330501 2.004960 1.370855 1.286101 1.199590 1.271644 1.388953 1.483345 1.273110 1.790183 1.723577 1.455900 1.494589 1.584724 1.367826 1.084244 1.428117 1.596844 1.987936 2.012811 1.520590 1.690281 2.013090 2.200559 2.211345 1.916087 2.212344 2.085380 1.956410 1.737551 2.099258 1.595558 1.816939 2.077672 2.193735 1.886169 2.112760 2.033563 2.334785 2.303572 2.781567 2.432491 2.453604 2.096525 2.585981 2.458506 2.482138 2.491301 2.517225 2.708608 2.408948 2.598719 2.637456 2.859567 3.038104 3.104109 2.947190 2.768331 2.877684 2.965995 2.721643 2.699852 2.566852 2.737519 2.681512 2.583189 2.672583 2.754415 2.916493 3.042443 2.584552 2.553422 2.893424 2.659322 2.734207 2.671694 2.685427 2.667324 2.768382 3.032230 3.352927 3.454430 5.094425 5.384758 57.407205 57.390187 57.396133 57.402573 57.408552 57.397611 57.403742 57.397148 57.383477 57.399090 57.384337 80.072183 105.845486 105.841181 6.305391712215D+02 PT1963.100S Tue Sep 5 08:32:37 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 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281709 -0.417192 -0.033467 -0.585104 -0.392048 0.555615 -0.582497 -0.439846 -0.640884 -0.663109 0.199857 -0.333035 0.137918 -0.556302 0.229750 0.219462 0.244373 0.191200 0.258632 0.247650 0.231092 0.189385 0.228667 0.223342 0.190022 0.246402 0.251939 0.371581 0.229540 0.228443 0.250320 0.00000 -9.95768 -9.91493 -9.90770 -9.90730 -9.90724 -9.90486 -9.89794 -9.89585 -9.89259 -0.98253 -0.95261 -0.83160 -0.77382 -0.70645 -0.68303 -0.65678 -0.63317 -0.63251 -0.58482 -0.54957 -0.53022 -0.50997 -0.49310 -0.46526 -0.43445 -0.42345 -0.42114 -0.41590 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1.38710 1.44621 1.51007 1.74019 1.78310 22.30134 22.50424 22.51507 22.54812 22.59044 22.59668 22.61478 22.66079 22.68537 22.71215 22.79310 31.52899 41.53225 41.54985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80434 -18.77942 -13.98589 -9.96221 -9.96050 -9.95768 -9.91493 -9.90770 -9.90730 -9.90724 -9.90486 -9.89794 -9.89585 -9.89259 -0.98253 -0.95261 -0.83160 -0.77382 -0.70645 -0.68303 -0.65678 -0.63317 -0.63251 -0.58482 -0.54957 -0.53022 -0.50997 -0.49310 -0.46526 -0.43445 -0.42345 -0.42114 -0.41590 -0.39950 -0.39715 -0.38543 -0.37750 -0.36405 -0.35752 -0.34208 -0.33451 -0.32876 -0.32165 -0.31585 -0.31548 -0.29480 -0.29025 -0.28923 -0.28629 -0.26707 -0.20859 -0.17691 -0.15703 -0.02753 -0.01781 0.01997 0.07527 0.07975 0.08425 0.09798 0.10205 0.10487 0.11219 0.11998 0.12832 0.13973 0.15003 0.15258 0.15440 0.15774 0.16157 0.16468 0.17134 0.17724 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|31 H 1S|2S 1.13228 0.85946 0.93624 0.90585 1.16230 0.96468 1.31279 0.39637 0.17255 0.48665 1.13230 0.85945 0.94789 0.89983 1.02340 1.14189 1.29080 0.28223 0.34314 0.51252 1.15940 0.83094 0.83302 0.72670 0.90321 1.10143 1.00424 0.07834 0.26413 0.17429 1.17425 0.81412 0.72157 0.69611 0.86229 0.93568 0.88013 0.09402 0.26183 0.14110 1.17439 0.81417 0.73482 0.61790 0.78627 0.93767 0.88777 0.02001 0.26069 0.12133 1.17438 0.81398 0.75108 0.40802 0.89034 0.90599 0.78569 -0.14995 -0.29731 0.16872 1.17430 0.81401 0.74185 0.55922 0.89151 0.93409 0.81751 0.12148 0.19537 0.28513 1.17437 0.81407 0.74839 0.55547 0.90503 0.92460 0.78738 0.13232 0.13130 0.25081 1.17431 0.81433 0.73450 0.68196 0.89697 0.93467 0.83894 0.18850 0.21775 0.13428 1.17430 0.81435 0.73368 0.69009 0.93287 0.83801 0.90412 0.21553 0.13587 0.18116 1.17438 0.81397 0.76598 0.30938 0.87822 0.81454 0.85997 0.02842 -0.08409 0.21261 1.17434 0.81412 0.74899 0.53130 0.90804 0.92530 0.79687 0.05120 0.13298 0.24092 1.17439 0.81400 0.76878 0.33778 0.77372 0.94710 0.82941 0.01223 0.03243 0.19047 1.17435 0.81432 0.74866 0.68462 0.95870 0.70911 0.96430 0.20690 0.07468 0.18740 0.51094 0.26392 0.51551 0.27489 0.51609 0.25478 0.51105 0.30240 0.51514 0.24098 0.51593 0.24710 0.51374 0.25854 0.50889 0.30506 0.51330 0.26539 0.51324 0.26505 0.50812 0.30884 0.51552 0.25318 0.51144 0.24085 0.47306 0.14983 0.51149 0.26259 0.51164 0.26341 0.51289 0.24464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.329174 -0.433455 -0.075707 -0.581110 -0.355022 0.549064 -0.534461 -0.423740 -0.616200 -0.619989 0.226630 -0.324048 0.119702 -0.523047 0.225139 0.209592 0.229137 0.186553 0.243874 0.236979 0.227719 0.186058 0.221311 0.221707 0.183037 0.231297 0.247706 0.377109 0.225919 0.224949 0.242470 0.00000 5.32785811e-01 1.48540672e+00 3.08314406e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3542 3.7755 0.0784 4.0118 -86.5234 -75.2485 -87.6189 -7.3072 2.2895 -1.0678 -3.3931 7.8818 -4.4886 -7.3072 2.2895 -1.0678 -14.3472 0.3659 -3.7361 -30.7822 43.2450 8.1141 -6.0324 -1.6528 -2.0790 -8.1017 -4249.0216 -874.6318 -313.3852 -65.8914 30.9578 -43.2663 24.6973 2.8030 19.1680 -890.0910 -792.7971 -222.0701 0.8145 8.7989 0.8269 0 -633.7034351 5.931E-9 2.337E-5 -2.5227099,5.8599083,-3.3371984,-5.4327592,1.7021561,-0.7938827 C01 [X(C11H17N1O2)] 0.5327858 1.4854067 0.0308314 @ -0.000064624 -0.000017240 0.000027430 0.000031968 0.000029063 -0.000010383 -0.000003372 -0.000001219 0.000031691 -0.000024422 0.000006318 -0.000034954 0.000042838 0.000016243 0.000038833 -0.000004651 -0.000044414 -0.000003518 -0.000019850 0.000055581 0.000013216 0.000032345 0.000014249 -0.000013994 -0.000017422 0.000005083 -0.000017388 -0.000009209 0.000001019 0.000026198 0.000056559 -0.000074425 -0.000010019 -0.000030397 0.000015450 -0.000005686 -0.000034681 -0.000003400 -0.000008339 0.000066675 0.000089854 -0.000030498 0.000009737 0.000001533 0.000005157 -0.000013098 -0.000003478 0.000002704 -0.000010235 -0.000000096 -0.000011308 0.000010268 -0.000009054 0.000000592 0.000013474 -0.000015457 -0.000003315 -0.000007831 -0.000000706 -0.000003869 0.000001018 -0.000010489 -0.000002426 -0.000000981 -0.000015425 0.000000671 -0.000001726 -0.000005876 0.000005371 -0.000000617 0.000004052 0.000002551 -0.000002562 -0.000009396 -0.000002995 0.000015254 -0.000002936 -0.000002492 0.000011661 -0.000002661 -0.000014461 -0.000005103 -0.000011388 -0.000004924 -0.000015193 -0.000005206 0.000013464 -0.000023201 -0.000012031 0.000007173 -0.000002621 0.000006454 0.000005517 178.12319999999994 AuxInfo=1/0/N:9,10,14,8,12,4,5,7,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:31OONCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s3;s3;s1s7;s8;s2s11s12;s1;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000161861 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:9,10,14,8,12,4,5,7,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:31OONCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s3;s3;s1s7;s8;s2s11s12;s1;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9036.inp" -scrdir="/scratch/" chk=000161861-Freq.chk nprocshared=8 mem=21GB #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 000161861 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000045 0.115540 0.031030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.037663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.7255807901 174 404 174 53 53 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:9,10,14,8,12,4,5,7,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:31OONCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s3;s3;s1s7;s8;s2s11s12;s1;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675813 0.000000 7.115299 7.930633 0.000000 5.072727 5.769095 2.532054 0.000000 5.716950 6.474518 1.481332 1.552347 0.000000 3.791186 4.248064 3.866875 1.521588 2.543544 0.000000 2.519135 3.735872 4.714262 2.554664 3.354386 1.422191 0.000000 4.214316 3.723142 4.679453 2.556625 3.412022 1.416180 2.441258 0.000000 8.025277 8.736151 1.477548 3.829684 2.453339 4.966718 5.772583 5.612371 0.000000 7.425568 8.642024 1.476229 3.105020 2.472524 4.516515 5.093727 5.585966 2.443911 0.000000 1.414277 2.447242 6.009093 3.846082 4.582740 2.451341 1.407035 2.806876 6.959157 6.476828 0.000000 3.671541 2.434784 5.994452 3.863452 4.639051 2.468262 2.834544 1.414839 6.838083 6.883023 2.443769 0.000000 2.364107 1.400659 6.563977 4.368495 5.121756 2.847450 2.460506 2.438133 7.434511 7.266861 1.423951 1.404968 0.000000 1.461746 4.136276 7.145001 5.329839 5.878420 4.354713 2.934062 5.145125 8.071581 7.182468 2.461023 4.899206 3.713900 0.000000 5.907163 6.256172 2.697954 1.105420 2.159773 2.174257 3.433332 2.701385 3.982292 3.390768 4.602419 4.101050 4.877855 6.282732 0.000000 5.141706 6.245844 2.829489 1.106735 2.189766 2.164651 2.715747 3.398972 4.248986 2.835314 4.094699 4.591276 4.870683 5.132335 1.780326 0.000000 5.894809 6.238720 2.102175 2.167668 1.106459 2.721350 3.680002 3.146723 2.560182 3.400088 4.687892 4.295643 4.951110 6.277129 2.515830 3.086696 0.000000 5.239265 6.346986 2.167123 2.192541 1.122759 2.799427 3.124227 3.849558 2.851427 2.736434 4.304539 4.869790 5.059568 5.221434 3.088771 2.527425 1.787846 0.000000 2.812332 4.623939 4.607599 2.751675 3.404975 2.179178 1.095749 3.433542 5.696571 4.685990 2.179459 3.930272 3.456142 2.641882 3.758216 2.522313 3.995524 2.947817 0.000000 5.309656 4.604285 4.546719 2.758084 3.507637 2.174430 3.435112 1.096176 5.406602 5.597505 3.903035 2.173023 3.427073 6.223306 2.482638 3.716055 3.083126 4.206441 4.339350 0.000000 8.097192 8.478761 2.121879 4.021786 2.675931 4.963516 5.896630 5.339459 1.104521 3.397300 6.957495 6.502808 7.230049 8.328839 4.054499 4.683838 2.303970 3.210221 6.016000 5.008325 0.000000 7.917795 8.830087 2.182486 4.310379 2.809303 5.294901 5.862710 6.047949 1.120665 2.791992 6.994313 7.160977 7.582625 7.845040 4.703409 4.644629 2.960065 2.756091 5.672013 6.009419 1.799745 0.000000 9.046530 9.776502 2.121962 4.624672 3.405443 5.890295 6.738453 6.528478 1.105136 2.671848 7.973009 7.807214 8.454834 9.041292 4.619047 4.926410 3.577312 3.853984 6.611638 6.228195 1.787565 1.798719 0.000000 8.527789 9.701005 2.117815 4.067716 3.418005 5.532632 6.180546 6.520529 2.646025 1.104714 7.566452 7.858425 8.318080 8.265902 4.150801 3.809260 4.209918 3.758844 5.777976 6.410561 3.644544 3.078344 2.393799 0.000000 7.203989 8.686030 2.175718 3.580652 2.800740 4.793571 5.083456 5.985128 2.804861 1.121474 6.423094 7.169827 7.360753 6.788633 4.136797 3.217344 3.753039 2.592928 4.501905 6.167158 3.820067 2.690492 3.142889 1.800730 0.000000 7.092350 8.357312 2.130063 2.773561 2.741736 4.196740 4.743340 5.326978 3.400761 1.103259 6.150268 6.623606 6.975320 6.831640 3.002158 2.193689 3.765859 3.078347 4.303450 5.384942 4.229179 3.825986 3.650709 1.781650 1.801054 0.000000 4.519773 2.651108 6.761392 4.750750 5.469934 3.465628 3.928434 2.195768 7.515028 7.754638 3.429387 1.094039 2.155756 5.842307 4.815542 5.546128 4.979115 5.788786 5.024151 2.525102 7.051443 7.894329 8.457258 8.681972 8.107995 7.522259 0.000000 2.113909 0.994097 8.291978 6.146065 6.826371 4.649043 3.842509 4.391595 9.112732 8.878936 2.440584 3.242185 1.953503 3.507703 6.754396 6.490325 6.699594 6.552913 4.553428 5.362465 8.945164 9.111026 10.165728 9.964498 8.811320 8.578932 3.610932 0.000000 2.126373 4.656829 6.998804 5.094686 5.838513 4.277941 2.918314 5.198463 8.070414 6.875557 2.775478 5.128837 4.080690 1.107122 5.994654 4.702733 6.384916 5.275934 2.438346 6.232625 8.419036 7.930284 8.969647 7.928548 6.537417 6.377771 6.112890 4.123501 0.000000 2.126740 4.670426 6.570040 5.079011 5.351387 4.283061 2.917079 5.209809 7.371235 6.590193 2.778702 5.142423 4.091151 1.107155 6.120067 4.901364 5.769252 4.544077 2.430678 6.247107 7.670486 7.029477 8.343494 7.663777 6.078904 6.379667 6.130702 4.135434 1.809997 0.000000 2.051657 4.524616 8.210593 6.428916 6.946981 5.419074 4.005559 6.117588 9.093858 8.217720 3.342344 5.711771 4.414681 1.099925 7.375575 6.219332 7.316974 6.245200 3.736694 7.208305 9.347471 8.807400 10.068986 9.292482 7.763977 7.875065 6.570271 3.714121 1.805520 1.805388 0.000000 C11H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:9,10,14,8,12,4,5,7,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:31OONCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s3;s3;s1s7;s8;s2s11s12;s1;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2529207 0.2911103 0.2528322 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= 7021 NPrTT= 35325 LenC2= 6361 LenP2D= 21018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.34D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.455281037503 -633.518947032847 -0.063665995344 -633.669105540928 -0.150158508081 -633.685087229073 -0.015981688146 -633.702166387322 -0.017079158248 -633.703382412566 -0.001216025245 -633.703423298690 -0.000040886124 -633.703434688890 -0.000011390200 -633.703428406702 0.000006282188 -633.703428280800 0.000000125902 -633.703428649046 -0.000000368246 -633.703428690817 -0.000000041771 -633.703428698088 -0.000000007271 -633.703428698298 -0.000000000210 -633.703428698328 -0.000000000030 -633.703428698319 0.000000000009 -633.703428698 16 6.305391453971e+02 -3.222514016260e+03 1.085545861375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699693. IVT= 112168 IEndB= 112168 NGot= 2818572288 MDV= 2702552196 LenX= 2702552196 LenY= 2702521479 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596623. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 2.86D+02 8.38D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 1.03D+02 1.81D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 4.41D-01 6.94D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 1.27D-04 1.12D-03. 48 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 7.39D-09 6.54D-06. 4 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 2.82D-13 5.30D-08. 2 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 2.53D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 426 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.340 -2.430 140.871 -10.720 0.347 88.414 293.360 -5.948 261.730 -37.187 2.046 141.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1014.200S Tue Sep 5 08:34:59 2017 -18.80434 -18.77943 -13.98587 -9.96221 -9.96051 -9.95768 -9.91493 -9.90771 -9.90731 -9.90723 -9.90487 -9.89794 -9.89586 -9.89259 -0.98254 -0.95261 -0.83160 -0.77382 -0.70645 -0.68304 -0.65678 -0.63316 -0.63251 -0.58482 -0.54958 -0.53022 -0.50997 -0.49310 -0.46526 -0.43445 -0.42345 -0.42114 -0.41590 -0.39950 -0.39715 -0.38543 -0.37751 -0.36405 -0.35753 -0.34207 -0.33451 -0.32876 -0.32165 -0.31585 -0.31548 -0.29480 -0.29025 -0.28922 -0.28629 -0.26708 -0.20859 -0.17691 -0.15702 -0.02754 -0.01780 0.01997 0.07527 0.07975 0.08424 0.09798 0.10204 0.10487 0.11219 0.11998 0.12832 0.13973 0.15003 0.15258 0.15440 0.15774 0.16158 0.16469 0.17134 0.17724 0.18605 0.19187 0.19368 0.20666 0.20876 0.22117 0.22505 0.23485 0.24375 0.25836 0.26308 0.27894 0.28370 0.29286 0.29750 0.30497 0.30590 0.32259 0.32918 0.34623 0.35196 0.36072 0.36129 0.36592 0.37445 0.37994 0.39171 0.39821 0.40696 0.41254 0.42317 0.42678 0.44287 0.45089 0.45988 0.47789 0.50585 0.51528 0.53008 0.54095 0.56777 0.58132 0.61919 0.64498 0.65921 0.67098 0.69422 0.71787 0.74018 0.74678 0.78731 0.81170 0.82078 0.83622 0.85253 0.86805 0.90928 0.92320 0.94099 0.95141 0.95757 0.97638 0.99748 1.01957 1.03747 1.04038 1.04329 1.06418 1.07181 1.08096 1.10374 1.12141 1.13259 1.14476 1.15555 1.17507 1.19493 1.22892 1.25886 1.28634 1.33443 1.38709 1.44622 1.51008 1.74019 1.78312 22.30134 22.50423 22.51506 22.54812 22.59043 22.59668 22.61478 22.66078 22.68536 22.71215 22.79310 31.52900 41.53225 41.54985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.329214 -0.433448 -0.075767 -0.581108 -0.354946 0.548810 -0.534472 -0.423614 -0.616101 -0.620013 0.226768 -0.324033 0.119701 -0.523092 0.225148 0.209599 0.229140 0.186529 0.243885 0.236969 0.227705 0.186033 0.221288 0.221717 0.183049 0.231297 0.247706 0.377107 0.225922 0.224959 0.242478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.329214 -0.056342 -0.075767 -0.146362 0.060722 0.548810 -0.290587 -0.186645 0.018924 0.016050 0.226768 -0.076327 0.119701 0.170268 0.00000 4.91783197e-01 1.49339206e+00 1.38950720e-01 1.77339532e+02 -2.42999571e+00 1.40870556e+02 -1.07198455e+01 3.47427613e-01 8.84141696e+01 -9.7656 -6.9787 -2.8072 -0.0004 -0.0001 0.0005 19.6733 32.8165 58.5065 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 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