Gaussian 09 GINC-KIMIK2123 CBGUSER 000075506 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,14,15,12,13,11,8,9,17,4,6,10,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s2s5;s5;s7;s9;s8s10;s6;s6;s12;s13;s14s15;s3s10;s2;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10924.inp" -scrdir="/scratch/" chk=000075506.chk nprocshared=8 mem=31GB #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 000075506 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 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 4 5 7 18 17 6 19 20 7 8 12 13 9 11 21 10 22 11 17 23 14 24 15 25 16 26 16 27 28 29 30 31 32 1.4263 1.3621 1.3623 1.4264 1.2341 1.5005 1.0988 1.0972 1.3948 1.3947 1.3905 1.3907 1.395 1.395 1.0859 1.3948 1.0875 1.395 1.4544 1.087 1.3948 1.0865 1.3948 1.0865 1.3949 1.0861 1.3948 1.0861 1.0861 1.1032 1.0945 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 7 1 1 1 6 6 19 1 1 7 4 4 12 2 2 5 5 5 11 7 7 10 9 9 11 8 8 10 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 3 3 10 2 2 2 30 30 31 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 18 6 19 20 19 20 20 7 8 8 12 13 13 5 9 9 11 21 21 10 22 22 11 17 17 10 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 10 29 29 30 31 32 31 32 32 117.0286 117.0257 109.0572 112.226 109.4173 107.9869 110.0755 108.0561 120.5374 119.4609 120.0017 119.6931 119.6818 120.6251 120.5489 119.4563 119.9948 120.0086 122.5019 117.464 120.0079 119.1266 120.8655 119.9962 120.0157 119.9881 119.9908 119.1726 120.8354 119.681 120.9421 119.3766 119.6858 120.9279 119.3862 120.0105 120.0006 119.9888 120.0038 120.0056 119.9906 119.9937 120.0017 120.0045 123.0892 120.2475 116.6632 110.4855 110.6322 108.2589 110.0889 108.6729 108.6391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 18 18 7 7 7 1 1 19 19 20 20 1 1 8 8 1 1 7 7 4 4 13 13 4 4 12 12 2 2 5 5 5 5 21 21 7 7 22 22 9 9 17 17 9 9 11 11 6 6 24 24 6 6 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 5 5 7 7 18 18 18 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 19 20 7 8 5 9 30 31 32 12 13 12 13 12 13 2 9 2 9 11 21 11 21 14 24 14 24 15 25 15 25 10 22 10 22 10 23 10 23 11 17 11 17 8 23 8 23 3 29 3 29 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 151.2901 31.6806 -88.2569 -150.0471 29.996 89.9976 -89.9803 61.735 -60.4368 -179.3732 -90.0081 89.9942 32.1944 -147.8033 149.944 -30.0537 0.0651 -179.9571 -179.9783 -0.0005 179.941 1.8268 -0.0161 -178.1303 -179.9973 0.2079 0.0004 -179.7944 -179.9958 -0.136 0.0065 179.8663 179.9951 -0.0531 0.017 179.9689 0.0162 -179.6096 178.2238 -1.402 -0.017 -179.9607 -179.9679 0.0883 0.0003 179.6198 179.9441 -0.4364 -0.0779 179.9499 179.9784 0.0061 -0.0125 -179.9414 179.7855 -0.1434 -0.0013 179.9491 -179.8632 0.0872 0.0178 -179.9713 179.9466 -0.0424 -0.0108 179.9782 -179.9612 0.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 164 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8186 LenP2D= 26712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.17D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00245 0.00421 0.00900 0.01221 0.01373 0.01871 0.01921 0.02098 0.02135 0.02150 0.02152 0.02155 0.02157 0.02162 0.02164 0.02171 0.02182 0.02210 0.02261 0.02340 0.02519 0.02719 0.03063 0.06219 0.06853 0.07161 0.09975 0.10491 0.10970 0.12095 0.14136 0.14952 0.15671 0.15910 0.15965 0.15997 0.16003 0.16010 0.16039 0.16066 0.16119 0.16177 0.20009 0.20629 0.21887 0.22072 0.22178 0.22433 0.22873 0.23566 0.23616 0.24414 0.24760 0.24814 0.26240 0.32071 0.33304 0.33398 0.33883 0.34043 0.34253 0.34370 0.34510 0.35002 0.35125 0.35179 0.35250 0.35266 0.35277 0.35319 0.35374 0.37368 0.37886 0.40707 0.42200 0.42596 0.42997 0.43612 0.44820 0.45858 0.46511 0.46722 0.46758 0.46926 0.49015 0.49791 0.55271 0.58371 0.88927 RFO step: Lambda=-3.49575011D-07. 1 2 3 0.00152100 0.00000128 0.00000000 0.00000084 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.80328 2.63896 2.65060 2.79817 2.38469 2.85968 2.09352 2.09772 2.71737 2.67948 2.67533 2.67955 2.65070 2.66148 2.06655 2.68640 2.06858 2.67811 2.79457 2.07262 2.67206 2.07333 2.66749 2.07002 2.67045 2.07034 2.67502 2.07041 2.07042 2.11859 2.09172 2.08204 2.07930 2.06053 2.05764 1.88491 1.91538 1.88473 1.93773 1.94306 1.89725 2.02445 2.16658 2.09208 2.09611 2.10350 2.08306 2.14787 2.05156 2.08049 2.09602 2.10221 2.08492 2.11153 2.08268 2.08895 2.08468 2.11099 2.08750 2.10125 2.09203 2.08990 2.10216 2.09226 2.08877 2.09809 2.08327 2.10167 2.09471 2.09212 2.09632 2.09884 2.09057 2.09377 2.08943 2.09661 2.09713 2.18419 2.10354 1.99546 1.92345 1.94009 1.82683 1.92450 1.91611 1.93076 -3.02619 1.14243 -0.92304 3.02941 -0.09917 1.00181 -2.22731 1.01077 -1.12835 3.06994 -2.36893 0.80736 -0.26833 2.90796 1.84802 -1.25887 -0.04991 -3.10259 3.07926 0.02658 3.10604 -0.02656 -0.02206 3.12852 -3.09620 0.04856 0.01110 -3.12732 3.10437 -0.05644 -0.00279 3.11959 -3.06938 0.06499 -0.01182 3.12256 0.00259 -3.13612 3.13528 -0.00342 -0.00748 3.14131 3.14135 0.00696 0.01225 -3.13223 -3.13645 0.00226 -0.00060 3.13987 -3.13497 0.00549 -0.00980 3.14020 3.12863 -0.00455 -0.00683 3.13646 -3.12901 0.01429 0.00011 -3.13684 3.13328 -0.00368 0.00818 -3.13805 -3.13512 0.00183 -0.00023 0.00008 0.00006 -0.00006 0.00002 0.00001 -0.00003 0.00003 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00007 -0.00003 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00005 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00068 0.00024 -0.00011 -0.00039 0.00001 -0.00005 0.00001 0.00009 0.00000 0.00009 -0.00023 0.00021 0.00002 -0.00012 -0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00006 -0.00003 0.00001 -0.00009 -0.00012 -0.00004 0.00001 -0.00001 0.00001 0.00007 -0.00002 -0.00001 0.00029 -0.00009 0.00004 0.00011 -0.00014 0.00018 -0.00009 0.00010 -0.00015 0.00005 0.00022 -0.00014 -0.00008 -0.00007 0.00017 -0.00013 0.00001 -0.00022 0.00021 0.00009 -0.00006 -0.00002 0.00001 0.00013 -0.00015 -0.00003 0.00012 -0.00009 -0.00003 -0.00016 0.00019 0.00012 0.00017 -0.00029 0.00009 -0.00009 0.00000 -0.00012 0.00014 -0.00002 0.00001 0.00008 -0.00009 0.00001 -0.00001 0.00001 0.00015 0.00023 0.00009 -0.00028 -0.00007 -0.00011 0.00027 0.00047 0.00049 -0.00118 -0.00077 -0.00041 -0.00076 0.00002 0.00012 0.00007 0.00178 0.00180 0.00168 0.00171 0.00160 0.00162 0.00026 0.00060 -0.00013 0.00021 -0.00057 -0.00075 -0.00015 -0.00033 0.00016 -0.00009 0.00014 -0.00012 0.00032 0.00034 0.00034 0.00036 0.00022 0.00027 -0.00011 -0.00006 -0.00002 -0.00006 0.00016 0.00012 -0.00005 -0.00001 -0.00010 -0.00006 0.00011 0.00015 0.00007 0.00011 -0.00007 -0.00013 -0.00003 -0.00009 -0.00038 -0.00035 -0.00013 -0.00010 -0.00058 -0.00020 -0.00061 -0.00023 0.00014 0.00025 0.00011 0.00022 0.00034 0.00023 -0.00004 -0.00015 -0.00026 0.00011 0.00011 -0.00020 0.00004 0.00013 -0.00004 0.00000 0.00015 -0.00004 0.00014 -0.00013 0.00000 -0.00001 -0.00003 0.00004 -0.00002 -0.00004 0.00000 0.00001 -0.00010 0.00002 0.00003 -0.00001 0.00011 0.00001 -0.00015 0.00004 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00021 0.00029 -0.00009 -0.00001 -0.00003 0.00012 -0.00011 0.00011 0.00003 -0.00009 0.00006 -0.00019 0.00017 0.00002 0.00037 -0.00026 -0.00011 0.00001 -0.00022 0.00020 0.00002 0.00019 -0.00021 0.00005 0.00000 -0.00005 -0.00004 0.00015 -0.00011 -0.00003 0.00000 0.00003 -0.00002 -0.00013 0.00015 -0.00001 -0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00006 0.00003 0.00013 -0.00006 -0.00008 -0.00006 0.00004 -0.00053 -0.00061 -0.00072 0.00222 0.00239 -0.00114 -0.00110 0.00154 0.00153 0.00146 -0.00054 -0.00038 -0.00053 -0.00037 -0.00039 -0.00023 0.00004 0.00001 -0.00013 -0.00016 -0.00008 0.00054 0.00010 0.00071 0.00033 0.00002 0.00017 -0.00013 -0.00018 0.00018 -0.00001 0.00034 0.00006 0.00008 0.00012 0.00014 0.00000 0.00012 -0.00061 -0.00050 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 -0.00016 -0.00003 -0.00015 -0.00006 0.00003 -0.00007 0.00002 -0.00018 0.00007 0.00012 0.00038 -0.00014 0.00004 -0.00050 -0.00031 0.00003 0.00025 -0.00023 0.00000 0.00013 -0.00009 -0.00005 -0.00028 -0.00094 0.00036 0.00000 -0.00058 0.00005 0.00008 -0.00002 0.00009 0.00016 0.00005 -0.00009 0.00008 0.00003 -0.00012 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00012 0.00007 -0.00002 -0.00004 0.00012 -0.00008 -0.00027 0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00003 0.00020 0.00058 -0.00018 0.00003 0.00008 -0.00002 0.00007 0.00002 0.00013 -0.00024 0.00010 0.00003 0.00003 -0.00006 0.00030 -0.00008 -0.00024 0.00003 -0.00044 0.00040 0.00011 0.00012 -0.00023 0.00007 0.00013 -0.00020 -0.00007 0.00027 -0.00020 -0.00006 -0.00016 0.00022 0.00010 0.00005 -0.00014 0.00008 -0.00010 0.00002 -0.00007 0.00008 -0.00001 0.00000 0.00012 -0.00012 -0.00001 -0.00006 0.00007 0.00018 0.00036 0.00003 -0.00036 -0.00012 -0.00007 -0.00026 -0.00015 -0.00024 0.00104 0.00162 -0.00155 -0.00186 0.00156 0.00165 0.00153 0.00124 0.00142 0.00115 0.00133 0.00121 0.00139 0.00030 0.00061 -0.00026 0.00005 -0.00065 -0.00021 -0.00005 0.00038 0.00049 -0.00007 0.00031 -0.00025 0.00015 0.00052 0.00033 0.00070 0.00028 0.00035 0.00000 0.00008 -0.00001 0.00006 -0.00045 -0.00037 -0.00006 -0.00004 -0.00014 -0.00011 0.00007 -0.00001 0.00004 -0.00003 -0.00013 -0.00010 -0.00010 -0.00007 -0.00056 -0.00027 0.00000 0.00028 -0.00072 -0.00016 -0.00110 -0.00054 0.00017 0.00050 -0.00012 0.00022 0.00047 0.00013 -0.00009 -0.00043 2.80234 2.63932 2.65061 2.79759 2.38473 2.85976 2.09349 2.09781 2.71753 2.67953 2.67524 2.67963 2.65073 2.66136 2.06649 2.68637 2.06857 2.67807 2.79456 2.07262 2.67194 2.07340 2.66747 2.06999 2.67058 2.07026 2.67475 2.07042 2.07042 2.11858 2.09177 2.08207 2.07928 2.06073 2.05822 1.88473 1.91541 1.88481 1.93771 1.94313 1.89727 2.02458 2.16634 2.09218 2.09614 2.10352 2.08300 2.14817 2.05147 2.08025 2.09605 2.10177 2.08533 2.11164 2.08280 2.08872 2.08475 2.11111 2.08730 2.10118 2.09230 2.08970 2.10210 2.09210 2.08899 2.09819 2.08331 2.10152 2.09479 2.09202 2.09634 2.09878 2.09065 2.09376 2.08943 2.09673 2.09702 2.18418 2.10348 1.99553 1.92363 1.94045 1.82686 1.92414 1.91599 1.93069 -3.02645 1.14229 -0.92327 3.03045 -0.09755 1.00026 -2.22918 1.01233 -1.12670 3.07146 -2.36769 0.80878 -0.26718 2.90929 1.84923 -1.25748 -0.04961 -3.10198 3.07900 0.02663 3.10539 -0.02678 -0.02211 3.12891 -3.09571 0.04849 0.01141 -3.12757 3.10451 -0.05592 -0.00246 3.12029 -3.06911 0.06534 -0.01182 3.12263 0.00258 -3.13605 3.13483 -0.00380 -0.00755 3.14128 3.14121 0.00685 0.01232 -3.13223 -3.13641 0.00223 -0.00072 3.13977 -3.13507 0.00542 -0.01036 3.13993 3.12862 -0.00427 -0.00755 3.13630 -3.13011 0.01375 0.00028 -3.13634 3.13316 -0.00346 0.00865 -3.13792 -3.13521 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000030 0.006649 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.539856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 4 5 7 18 17 6 19 20 7 8 12 13 9 11 21 10 22 11 17 23 14 24 15 25 16 26 16 27 28 29 30 31 32 1.4834 1.3965 1.4026 1.4807 1.2619 1.5133 1.1078 1.1101 1.438 1.4179 1.4157 1.418 1.4027 1.4084 1.0936 1.4216 1.0946 1.4172 1.4788 1.0968 1.414 1.0972 1.4116 1.0954 1.4131 1.0956 1.4156 1.0956 1.0956 1.1211 1.1069 1.1018 1.1003 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 7 1 1 1 6 6 19 1 1 7 4 4 12 2 2 5 5 5 11 7 7 10 9 9 11 8 8 10 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 3 3 10 2 2 2 30 30 31 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 18 6 19 20 19 20 20 7 8 8 12 13 13 5 9 9 11 21 21 10 22 22 11 17 17 10 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 10 29 29 30 31 32 31 32 32 118.0597 117.8942 107.9972 109.743 107.987 111.0235 111.3294 108.7046 115.9925 124.1361 119.8672 120.0984 120.5214 119.3506 123.064 117.5456 119.2035 120.0931 120.4476 119.4573 120.9819 119.3288 119.688 119.4433 120.9505 119.6049 120.393 119.8643 119.7425 120.4446 119.8777 119.6774 120.2119 119.3623 120.4166 120.0181 119.8698 120.1103 120.255 119.7809 119.964 119.7156 120.1269 120.1569 125.1447 120.5238 114.3315 110.2055 111.159 104.6696 110.2656 109.7851 110.6244 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 5 4 4 18 18 7 7 7 1 1 19 19 20 20 1 1 8 8 1 1 7 7 4 4 13 13 4 4 12 12 2 2 5 5 5 5 21 21 7 7 22 22 9 9 17 17 9 9 11 11 6 6 24 24 6 6 25 25 12 12 26 26 13 13 27 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 5 5 7 7 18 18 18 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 19 20 7 8 5 9 30 31 32 12 13 12 13 12 13 2 9 2 9 11 21 11 21 14 24 14 24 15 25 15 25 10 22 10 22 10 23 10 23 11 17 11 17 8 23 8 23 3 29 3 29 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -173.388 65.4567 -52.8862 173.5722 -5.6819 57.3994 -127.6157 57.9127 -64.6497 175.8944 -135.7297 46.2581 -15.374 166.6138 105.884 -72.1282 -2.8595 -177.7652 176.4286 1.5229 177.9629 -1.522 -1.264 179.2511 -177.3992 2.7824 0.6362 -179.1821 177.867 -3.2339 -0.1599 178.7392 -175.8627 3.7238 -0.6772 178.9093 0.1484 -179.6862 179.6384 -0.1961 -0.4288 179.984 179.9862 0.399 0.7018 -179.4634 -179.7054 0.1294 -0.0343 179.9011 -179.6208 0.3146 -0.5615 179.9203 179.2572 -0.261 -0.3915 179.7059 -179.2789 0.8185 0.0065 -179.7279 179.5235 -0.2109 0.4684 -179.7973 -179.6292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,11,8,9,17,4,6,10,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s2s5;s5;s7;s9;s8s10;s6;s6;s12;s13;s14s15;s3s10;s2;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779345 0.000000 6.366823 5.076381 0.000000 1.426346 4.105949 7.273362 0.000000 1.362130 2.394361 5.025610 2.378167 0.000000 2.384007 4.701244 8.508866 1.500475 3.595801 0.000000 2.394096 1.362277 4.224398 3.618814 1.394837 4.601140 0.000000 2.381056 3.663824 4.779053 2.772437 1.394730 4.228992 2.415857 0.000000 3.663768 2.381337 2.831196 4.750545 2.415982 5.862386 1.394972 2.789615 0.000000 4.151942 3.655479 2.366013 4.959878 2.789853 6.270955 2.416121 2.416090 1.394813 0.000000 3.655388 4.152108 3.606960 4.142396 2.416093 5.575231 2.789872 1.395013 2.415981 1.394975 0.000000 3.213379 4.957347 8.788048 2.500348 4.222339 1.390453 4.998219 4.913975 6.201388 6.691777 6.133919 0.000000 3.213259 5.511449 9.560728 2.500377 4.543499 1.390655 5.541314 5.188207 6.858958 7.302182 6.577073 2.416061 0.000000 4.435897 5.950570 10.065638 3.782032 5.527180 2.408235 6.200682 6.291787 7.442229 8.026705 7.518526 1.394823 2.789596 0.000000 4.435826 6.419424 10.746775 3.782123 5.776227 2.408465 6.646178 6.508230 7.998362 8.542201 7.884223 2.789795 1.394820 2.415864 0.000000 4.934884 6.612543 10.974930 4.281481 6.190203 2.781006 6.931328 6.978011 8.255011 8.861339 8.294419 2.416100 2.415917 1.394901 1.394787 0.000000 5.606287 4.849101 1.234135 6.375487 4.244204 7.697685 3.746978 3.746779 2.467822 1.454350 2.467619 8.062080 8.748058 9.394426 9.989271 10.278628 0.000000 3.404955 1.426401 5.696809 4.467396 3.233013 4.745573 2.378302 4.466513 3.218613 4.456338 4.965417 4.591028 5.679070 5.424098 6.371315 6.259254 5.561854 0.000000 2.104157 4.415415 6.982515 1.098793 2.542187 2.115896 3.745193 2.595614 4.676034 4.705548 3.818068 2.609260 3.328931 3.975836 4.481201 4.737603 6.040236 4.610804 0.000000 2.068565 4.834665 7.646899 1.097232 2.876695 2.141402 4.225850 2.919856 5.262242 5.286099 4.284786 3.355529 2.636162 4.512393 4.006558 4.770686 6.660864 5.399358 1.777254 0.000000 2.662105 4.568279 5.706522 2.524056 2.179925 4.013578 3.415907 1.085903 3.874467 3.382232 2.126621 4.829693 4.874925 6.191717 6.227111 6.787070 4.593147 5.314016 2.304175 2.339452 0.000000 4.536763 2.604930 2.556877 5.701363 3.395523 6.699605 2.145986 3.876981 1.087457 2.164341 3.407262 6.936669 7.677992 8.098506 8.741764 8.929509 2.699962 3.277345 5.650089 6.269608 4.961891 0.000000 4.524635 5.239059 3.931104 4.780518 3.395480 6.247617 3.876798 2.146161 3.406625 2.163811 1.087023 6.830793 7.224448 8.225551 8.555270 8.995983 2.698877 6.023927 4.350145 4.758144 2.425839 4.315094 0.000000 3.309980 4.727501 8.164631 2.717887 4.008213 2.160410 4.667683 4.622855 5.728472 6.174487 5.692284 1.086495 3.404876 2.147748 3.876239 3.396429 7.469231 4.206791 2.431203 3.699481 4.651141 6.432969 6.378115 0.000000 3.309938 5.718640 9.589211 2.717614 4.592200 2.160467 5.656937 5.129353 6.938129 7.304883 6.515166 3.404779 1.086524 3.876074 2.147873 3.396358 8.738334 6.134844 3.678369 2.448389 4.734112 7.791913 7.109496 4.309638 0.000000 5.246569 6.447682 10.458563 4.652878 6.214080 3.393338 6.757866 6.980657 7.927191 8.541676 8.118209 2.154125 3.875742 1.086146 3.400081 2.154070 9.850337 5.702813 4.675355 5.458506 6.944290 8.507230 8.825746 2.470893 4.962215 0.000000 5.246407 7.203374 11.601492 4.652888 6.604619 3.393515 7.473150 7.325007 8.838157 9.388860 8.713334 3.875851 2.154101 3.400027 1.086056 2.153911 10.841396 7.238437 5.427626 4.704191 7.000218 9.572886 9.366571 4.962290 2.471099 4.296910 0.000000 5.986921 7.507836 11.975413 5.367565 7.241033 3.867090 7.920590 8.057531 9.248456 9.901000 9.366176 3.400289 3.400159 2.154155 2.154083 1.086084 11.312258 7.062603 5.801911 5.835886 7.871675 9.876405 10.074170 4.291568 4.291595 2.480861 2.480776 0.000000 6.178324 5.798824 2.027791 6.770279 4.840626 8.162830 4.598933 4.047785 3.437971 2.184556 2.655979 8.571590 9.209581 9.937994 10.493193 10.820460 1.103236 6.517127 6.350341 6.934331 4.694682 3.790594 2.419275 7.972862 9.154197 10.411725 11.339212 11.873647 0.000000 4.180732 2.079735 5.138502 5.174978 3.720464 5.567845 2.691249 4.753286 3.065480 4.260435 4.975031 5.297933 6.613957 6.160593 7.323069 7.122628 5.154454 1.094501 5.121956 6.114261 5.679187 2.897625 5.986494 4.725834 7.092477 6.316759 8.232921 7.914150 6.134649 0.000000 2.975096 2.081637 6.258869 3.764328 3.077512 3.875088 2.684347 4.269034 3.700779 4.738353 4.971666 3.557155 4.908338 4.404631 5.553194 5.337854 5.948862 1.094636 3.837453 4.788761 4.959935 4.005438 5.979068 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-11.9671 -3.4409 5.4790 -20.2290 -7744.7828 -931.9270 -394.7975 -407.5571 -9.4783 -5.2970 -5.8607 -6.1261 11.0989 -1300.7315 -1185.2409 -245.5048 26.9217 17.7534 -3.6536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,11,8,9,17,4,6,10,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s2s5;s5;s7;s9;s8s10;s6;s6;s12;s13;s14s15;s3s10;s2;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.817011 0.000000 6.510383 5.188425 0.000000 1.483429 4.293426 7.546060 0.000000 1.396478 2.497191 5.152966 2.469740 0.000000 2.424409 4.958389 8.871118 1.513279 3.730245 0.000000 2.403754 1.402639 4.343121 3.764267 1.437973 4.810050 0.000000 2.486555 3.773999 4.880709 2.895731 1.417922 4.382194 2.471641 0.000000 3.690936 2.398888 2.942325 4.915231 2.450220 6.100574 1.402690 2.828671 0.000000 4.230208 3.715019 2.434717 5.145597 2.836352 6.522470 2.457920 2.451865 1.421584 0.000000 3.753819 4.240305 3.683339 4.301111 2.448813 5.780349 2.840470 1.408395 2.451529 1.417192 0.000000 3.627170 6.187801 10.011427 2.538316 4.879523 1.415724 6.019018 5.364772 7.288574 7.626253 6.770242 0.000000 2.888759 4.808589 9.170819 2.545606 4.205254 1.417956 4.987941 5.105064 6.326267 6.957763 6.426908 2.445971 0.000000 4.783638 7.109567 11.269210 3.840214 6.116601 2.456077 7.143003 6.715240 8.470690 8.916417 8.123485 1.413991 2.827300 0.000000 4.245190 5.940640 10.524821 3.841479 5.588366 2.453060 6.292537 6.506096 7.652836 8.347444 7.836196 2.822218 1.411575 2.446213 0.000000 5.034373 7.005686 11.503572 4.350995 6.415644 2.838332 7.262602 7.205089 8.632579 9.236723 8.592374 2.448594 2.451512 1.413144 1.415562 0.000000 5.708846 4.920951 1.261921 6.590643 4.315087 7.988365 3.813048 3.799257 2.523927 1.478823 2.503207 9.077434 8.414203 10.381978 9.803218 10.709830 0.000000 2.939391 1.480728 6.332704 4.324570 3.123999 4.691227 2.470484 4.472551 3.574373 4.806845 5.158801 5.718541 4.575573 6.510772 5.524639 6.428634 6.046698 0.000000 2.130297 4.849054 7.657797 1.107842 2.803813 2.172602 4.161463 2.889852 5.187994 5.240790 4.252918 2.644811 3.455480 4.053927 4.620161 4.862124 6.634258 4.760658 0.000000 2.109457 4.695138 7.428159 1.110063 2.688685 2.178133 4.012103 2.768714 4.995766 5.038722 4.083903 3.188084 2.956458 4.416352 4.251115 4.846379 6.415450 5.028248 1.802305 0.000000 2.764105 4.675103 5.824536 2.573252 2.185849 4.074339 3.467151 1.093572 3.922216 3.438245 2.166638 4.872383 5.004004 6.259591 6.360144 6.897946 4.668605 5.210451 2.345521 2.303124 0.000000 4.562595 2.604613 2.657249 5.880265 3.442923 6.965046 2.161014 3.923301 1.094646 2.181876 3.442717 8.177992 7.053022 9.295914 8.317426 9.360167 2.742719 3.783346 6.198311 5.995658 5.016835 0.000000 4.653078 5.336784 3.974050 4.953805 3.442127 6.462577 3.937231 2.173679 3.445775 2.180277 1.096784 7.344328 7.213824 8.728093 8.615949 9.294389 2.712449 6.232911 4.769304 4.613034 2.492330 4.349228 0.000000 3.946388 6.613597 10.023728 2.745134 5.024504 2.180724 6.263125 5.278046 7.438151 7.617338 6.643671 1.097157 3.441675 2.177003 3.919320 3.440380 9.023699 6.148271 2.394492 3.382792 4.647313 8.384173 7.100885 0.000000 2.636100 4.085022 8.464327 2.746583 3.776697 2.175713 4.353037 4.787478 5.649105 6.368566 5.996586 3.436121 1.095409 3.922614 2.181318 3.446238 7.787734 4.097457 3.800949 2.977683 4.879701 6.301139 6.849233 4.343561 0.000000 5.725819 8.088890 12.158958 4.714483 7.022557 3.446384 8.087401 7.531535 9.396398 9.787264 8.933188 2.177774 3.922867 1.095579 3.440812 2.179596 11.240462 7.413346 4.737282 5.287455 6.994357 10.240274 9.475011 2.502849 5.018154 0.000000 4.916516 6.193460 10.912386 4.718427 6.193908 3.443996 6.718760 7.200690 8.056624 8.853783 8.467763 3.917817 2.174673 3.439475 1.095613 2.180231 10.278707 5.822489 5.585145 5.042907 7.156236 8.619229 9.293631 5.014899 2.510382 4.347234 0.000000 6.096554 7.927152 12.543547 5.446546 7.482358 3.933949 8.275328 8.297510 9.655415 10.302192 9.681863 3.442172 3.444072 2.179806 2.182306 1.095618 11.774940 7.286395 5.937630 5.918761 7.990694 10.344587 10.388405 4.345495 4.352016 2.512671 2.513179 0.000000 6.261955 5.868252 2.070371 6.941937 4.877715 8.405327 4.650385 4.055631 3.487053 2.193169 2.649248 9.417436 8.949320 10.767366 10.357005 11.193489 1.121112 6.955748 6.879352 6.667497 4.725881 3.842546 2.380257 9.264915 8.389996 11.578176 10.895687 12.275772 0.000000 3.462075 2.133060 6.146153 4.788837 3.432026 5.285077 2.755777 4.608050 3.610729 4.755202 5.157436 6.167212 5.395628 7.026998 6.351126 7.110648 5.896863 1.106889 4.989982 5.559965 5.361603 3.769305 6.183720 6.432368 5.039158 7.840455 6.741382 7.975227 6.788864 0.000000 2.288864 2.141075 7.009620 3.497866 2.941940 3.673553 2.815343 4.299970 4.124510 5.189543 5.248799 4.645632 3.611765 5.411736 4.545517 5.371241 6.552307 1.101769 3.961807 4.317969 4.839384 4.558153 6.281611 5.118236 3.307220 6.312011 4.954030 6.251813 7.358681 1.812161 0.000000 3.846660 2.056325 6.940350 5.188554 4.117062 5.339588 3.337257 5.491748 4.320450 5.653258 6.131008 6.355759 4.967368 6.967774 5.719987 6.688350 6.805653 1.100321 5.718148 5.868965 6.242362 4.307822 7.219320 6.900658 4.425529 7.877766 5.827348 7.436499 7.780027 1.805667 1.810702 0.000000 1.1431234 0.1704646 0.1544501 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8084 LenP2D= 26284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.97D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.300902664306 -804.318385953171 -0.017483288865 -804.472327855880 -0.153941902709 -804.527421098478 -0.055093242599 -804.564536922279 -0.037115823801 -804.566443360816 -0.001906438537 -804.566613638950 -0.000170278134 -804.566684244918 -0.000070605968 -804.566690606449 -0.000006361530 -804.566734531652 -0.000043925203 -804.566734618723 -0.000000087071 -804.566734809574 -0.000000190851 -804.566734893411 -0.000000083837 -804.566734920421 -0.000000027010 -804.566734921450 -0.000000001028 -804.566734921485 -0.000000000036 -804.566734921507 -0.000000000022 -804.566734922 17 8.019416044542e+02 -4.293932697057e+03 1.478818473941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01689595e+00 -9.39231783e-01 8.79976783e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 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 -0.004837400 0.033156778 -0.012676352 -0.005787914 0.016357320 -0.032539280 0.030085074 0.032044716 -0.000859533 -0.021625099 -0.018386061 0.009369156 -0.003776427 -0.021805711 0.002506374 0.018175005 -0.009588168 -0.005033951 0.017217749 0.004435015 0.004420193 0.014003811 -0.016796589 0.005853248 -0.006363100 0.009807320 -0.004496277 0.008069148 -0.005482706 0.002625610 -0.005801078 -0.010820370 0.001203940 0.000014183 0.006676774 0.010387535 -0.006546076 -0.004024774 -0.009687287 -0.002059346 0.007585956 0.010127554 -0.008198974 -0.002035049 -0.009527942 -0.011589133 0.005153601 0.000986471 -0.009420278 -0.016793964 0.001537356 -0.007474295 0.009319602 0.009995719 0.007618057 -0.000494617 0.004040599 0.000096875 -0.007214462 -0.003364323 -0.006108556 -0.002139704 -0.000672658 0.004136407 0.003157173 0.000171142 0.004575915 -0.004795246 0.001949875 0.005788905 -0.000099786 0.004314660 0.003309233 -0.003817500 -0.004475962 -0.001725582 0.003584166 0.005230138 -0.004572597 -0.001015877 -0.004594520 -0.006099905 0.002556636 0.000596923 0.001117119 -0.011195072 0.002914044 0.005741752 0.002734903 0.008065408 -0.006770108 -0.002853821 0.006231704 -0.001193365 0.002789516 -0.004599566 0.033156778 0.010169845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.583633474977 -804.590242052386 -0.006608577409 -804.590228607712 0.000013444674 -804.590258451809 -0.000029844097 -804.590273050990 -0.000014599181 -804.590291610523 -0.000018559533 -804.590291158980 0.000000451544 -804.590291901207 -0.000000742227 -804.590291960321 -0.000000059114 -804.590291977912 -0.000000017591 -804.590291979958 -0.000000002046 -804.590291980035 -0.000000000078 -804.590291980064 -0.000000000029 -804.590291980 13 8.006341203056e+02 -4.242591281953e+03 1.453983924708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815832 -18.784316 -18.753277 -9.987600 -9.978644 -9.977436 -9.973497 -9.939290 -9.932615 -9.926809 -9.926148 -9.922188 -9.921024 -9.920337 -9.919465 -9.918924 -9.917456 -9.915512 -0.993878 -0.956410 -0.942392 -0.796583 -0.788929 -0.727501 -0.698084 -0.694654 -0.687562 -0.647687 -0.627026 -0.586555 -0.565131 -0.560228 -0.539074 -0.516959 -0.496682 -0.477526 -0.458374 -0.448748 -0.445751 -0.422712 -0.420355 -0.407472 -0.401955 -0.398513 -0.389309 -0.385829 -0.384422 -0.369395 -0.359690 -0.357428 -0.341228 -0.333260 -0.330151 -0.323080 -0.314000 -0.309072 -0.293011 -0.286762 -0.248848 -0.239701 -0.236130 -0.224611 -0.202994 -0.198627 -0.093945 -0.057689 -0.051400 -0.048252 -0.003224 0.024649 0.055099 0.072417 0.078192 0.088082 0.094199 0.099385 0.114389 0.117486 0.122023 0.128694 0.132990 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57.395790 57.399176 57.381257 57.383212 105.844630 105.842067 105.841556 8.006341203056D+02 PT7271.700S 2017-06-10T09:51:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C 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 -0.210403 -0.265145 -0.201735 -0.488082 0.218440 0.507225 0.248651 -0.321373 -0.514165 0.473351 -0.440610 -0.419709 -0.400957 -0.233019 -0.232074 -0.235946 -0.235806 -0.534860 0.220175 0.216674 0.261180 0.298011 0.241254 0.237690 0.244587 0.234880 0.235826 0.237876 0.173392 0.217590 0.226983 0.240101 0.00000 -9.97744 -9.97350 -9.93929 -9.93261 -9.92681 -9.92615 -9.92219 -9.92102 -9.92034 -9.91946 -9.91892 -9.91746 -9.91551 -0.99388 -0.95641 -0.94239 -0.79658 -0.78893 -0.72750 -0.69808 -0.69465 -0.68756 -0.64769 -0.62703 -0.58656 -0.56513 -0.56023 -0.53907 -0.51696 -0.49668 -0.47753 -0.45837 -0.44875 -0.44575 -0.42271 -0.42035 -0.40747 -0.40195 -0.39851 -0.38931 -0.38583 -0.38442 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81583 -18.78432 -18.75328 -9.98760 -9.97864 -9.97744 -9.97350 -9.93929 -9.93261 -9.92681 -9.92615 -9.92219 -9.92102 -9.92034 -9.91946 -9.91892 -9.91746 -9.91551 -0.99388 -0.95641 -0.94239 -0.79658 -0.78893 -0.72750 -0.69808 -0.69465 -0.68756 -0.64769 -0.62703 -0.58656 -0.56513 -0.56023 -0.53907 -0.51696 -0.49668 -0.47753 -0.45837 -0.44875 -0.44575 -0.42271 -0.42035 -0.40747 -0.40195 -0.39851 -0.38931 -0.38583 -0.38442 -0.36940 -0.35969 -0.35743 -0.34123 -0.33326 -0.33015 -0.32308 -0.31400 -0.30907 -0.29301 -0.28676 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85932 0.94390 0.91538 0.98709 1.16857 1.27144 0.20309 0.35990 0.43738 1.13232 0.85942 0.94205 0.90731 1.24172 1.04653 1.14083 0.37721 0.24382 0.39540 1.13256 0.85914 0.97899 0.86366 1.21570 1.15545 0.98480 0.35025 0.34278 0.33034 1.17439 0.81406 0.74310 0.69279 0.82939 0.82741 0.94093 0.08270 0.12384 0.20640 1.17445 0.81394 0.77604 0.31042 0.76331 0.91734 0.85269 -0.04577 0.02356 0.14453 1.17437 0.81396 0.75475 0.40483 0.88443 0.79981 0.90742 -0.14112 0.14717 -0.19672 1.17440 0.81395 0.76568 0.34471 0.92605 0.79963 0.81962 -0.05991 0.06010 0.15083 1.17430 0.81413 0.74652 0.52695 0.92634 0.88527 0.83210 0.03165 0.13068 0.24632 1.17436 0.81396 0.75209 0.58657 0.91338 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C 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 -0.278418 -0.286618 -0.213685 -0.435029 0.269489 0.451092 0.204931 -0.314262 -0.486032 0.429403 -0.411254 -0.443606 -0.365588 -0.220083 -0.220957 -0.235199 -0.214783 -0.524193 0.224888 0.230849 0.253860 0.294887 0.234082 0.232327 0.256031 0.230574 0.231563 0.232737 0.161706 0.215192 0.262380 0.233716 0.00000 -2.39852656e+00 -7.09905163e-01 1.25252895e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0964 -1.8044 3.1836 7.1104 -126.4294 -96.3833 -103.3271 -7.9791 8.0569 -3.8479 -17.7161 12.3300 5.3861 -7.9791 8.0569 -3.8479 -301.1780 10.5688 -1.1014 25.4726 -17.3327 53.4868 -29.3678 -6.6183 4.6322 9.4467 -8563.4443 -863.0635 -496.2753 -144.4722 527.0668 92.9462 137.3279 255.6855 145.4633 -1396.4481 -1306.5634 -243.5378 -18.3594 117.3335 42.5178 0 -804.590292 8.522E-9 4.811E-5 -13.1715136,9.1670474,4.0044662,-5.9322425,5.9900797,-2.8608547 C01 [X(C15H14O3)] -2.3985266 -0.7099052 1.2525289 @ -0.000240085 -0.000183162 0.000049994 -0.000003541 0.000113067 0.000031566 0.000017301 0.000011970 -0.000015364 0.000115477 0.000113378 0.000019868 0.000054650 -0.000013902 0.000057122 0.000011088 0.000030747 -0.000015149 0.000003892 0.000008836 -0.000007867 0.000054002 -0.000037677 0.000015144 -0.000033074 -0.000002807 -0.000019309 -0.000000682 -0.000017659 -0.000010179 -0.000016531 0.000012055 -0.000012911 -0.000042842 0.000051779 0.000027642 -0.000020199 -0.000007889 0.000013045 0.000053971 -0.000059297 0.000042223 -0.000070219 0.000040130 0.000084342 0.000048097 -0.000003113 -0.000137922 -0.000027614 -0.000034707 0.000025234 -0.000000846 -0.000058908 -0.000087682 -0.000002663 0.000023894 -0.000023050 0.000031843 -0.000013050 -0.000023436 -0.000016070 0.000026848 -0.000027903 0.000009133 -0.000014040 0.000013458 0.000020589 0.000007866 -0.000003059 0.000026336 -0.000013700 0.000007711 -0.000022172 -0.000014927 0.000001161 0.000024346 0.000005983 -0.000012819 -0.000006314 -0.000003351 -0.000002643 0.000007714 0.000013497 -0.000010183 0.000008468 0.000003425 -0.000004375 0.000002995 0.000014137 0.000001055 0.000007769 0.000013292 0.000020363 0.000005180 -0.000012715 0.000003919 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,11,8,9,17,4,6,10,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s2s5;s5;s7;s9;s8s10;s6;s6;s12;s13;s14s15;s3s10;s2;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000075506 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,14,15,12,13,11,8,9,17,4,6,10,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s2s5;s5;s7;s9;s8s10;s6;s6;s12;s13;s14s15;s3s10;s2;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5074.inp" -scrdir="/scratch/" chk=000075506-Freq.chk nprocshared=8 mem=31GB #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 000075506 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 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000051 0.114889 0.030628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.457907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.3829771239 208 488 208 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,11,8,9,17,4,6,10,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s2s5;s5;s7;s9;s8s10;s6;s6;s12;s13;s14s15;s3s10;s2;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.817011 0.000000 6.510383 5.188424 0.000000 1.483429 4.293426 7.546060 0.000000 1.396478 2.497191 5.152966 2.469740 0.000000 2.424409 4.958389 8.871118 1.513279 3.730245 0.000000 2.403754 1.402639 4.343120 3.764268 1.437973 4.810050 0.000000 2.486555 3.773999 4.880709 2.895732 1.417922 4.382194 2.471641 0.000000 3.690936 2.398888 2.942324 4.915231 2.450220 6.100574 1.402690 2.828670 0.000000 4.230208 3.715018 2.434717 5.145597 2.836352 6.522470 2.457920 2.451864 1.421584 0.000000 3.753818 4.240304 3.683339 4.301111 2.448813 5.780349 2.840469 1.408394 2.451528 1.417192 0.000000 3.627170 6.187800 10.011427 2.538315 4.879522 1.415724 6.019018 5.364772 7.288574 7.626252 6.770241 0.000000 2.888759 4.808589 9.170818 2.545606 4.205253 1.417956 4.987941 5.105064 6.326267 6.957762 6.426907 2.445971 0.000000 4.783638 7.109567 11.269210 3.840213 6.116601 2.456076 7.143003 6.715240 8.470690 8.916417 8.123484 1.413991 2.827300 0.000000 4.245190 5.940640 10.524820 3.841479 5.588366 2.453060 6.292538 6.506097 7.652837 8.347444 7.836195 2.822218 1.411576 2.446213 0.000000 5.034373 7.005686 11.503571 4.350994 6.415644 2.838332 7.262602 7.205089 8.632579 9.236723 8.592373 2.448594 2.451512 1.413144 1.415561 0.000000 5.708846 4.920951 1.261921 6.590643 4.315088 7.988366 3.813048 3.799257 2.523927 1.478824 2.503207 9.077434 8.414203 10.381978 9.803219 10.709830 0.000000 2.939391 1.480729 6.332704 4.324570 3.123999 4.691227 2.470484 4.472551 3.574374 4.806845 5.158800 5.718541 4.575573 6.510772 5.524639 6.428634 6.046699 0.000000 2.130297 4.849054 7.657796 1.107842 2.803812 2.172603 4.161463 2.889852 5.187994 5.240789 4.252917 2.644811 3.455480 4.053927 4.620161 4.862124 6.634258 4.760658 0.000000 2.109457 4.695139 7.428158 1.110064 2.688685 2.178133 4.012103 2.768714 4.995765 5.038721 4.083902 3.188084 2.956459 4.416353 4.251116 4.846379 6.415450 5.028248 1.802305 0.000000 2.764105 4.675103 5.824536 2.573253 2.185849 4.074340 3.467151 1.093572 3.922216 3.438245 2.166638 4.872383 5.004004 6.259591 6.360144 6.897946 4.668605 5.210451 2.345520 2.303124 0.000000 4.562595 2.604612 2.657248 5.880265 3.442923 6.965045 2.161013 3.923300 1.094646 2.181876 3.442716 8.177991 7.053021 9.295913 8.317426 9.360167 2.742719 3.783346 6.198310 5.995657 5.016834 0.000000 4.653078 5.336784 3.974050 4.953805 3.442127 6.462578 3.937231 2.173679 3.445774 2.180276 1.096785 7.344328 7.213825 8.728093 8.615950 9.294389 2.712448 6.232911 4.769304 4.613034 2.492331 4.349228 0.000000 3.946388 6.613597 10.023728 2.745134 5.024503 2.180724 6.263125 5.278046 7.438151 7.617338 6.643671 1.097158 3.441676 2.177003 3.919320 3.440381 9.023699 6.148271 2.394492 3.382792 4.647312 8.384172 7.100885 0.000000 2.636101 4.085022 8.464327 2.746583 3.776697 2.175713 4.353037 4.787479 5.649105 6.368566 5.996586 3.436120 1.095409 3.922614 2.181318 3.446238 7.787735 4.097457 3.800949 2.977684 4.879701 6.301139 6.849233 4.343561 0.000000 5.725819 8.088891 12.158958 4.714483 7.022557 3.446384 8.087402 7.531536 9.396399 9.787264 8.933188 2.177775 3.922868 1.095579 3.440812 2.179596 11.240462 7.413346 4.737283 5.287456 6.994357 10.240274 9.475012 2.502850 5.018154 0.000000 4.916516 6.193460 10.912385 4.718426 6.193907 3.443995 6.718760 7.200690 8.056624 8.853783 8.467762 3.917816 2.174672 3.439475 1.095613 2.180230 10.278707 5.822488 5.585145 5.042907 7.156236 8.619228 9.293631 5.014899 2.510381 4.347234 0.000000 6.096554 7.927153 12.543547 5.446546 7.482358 3.933949 8.275328 8.297510 9.655415 10.302192 9.681863 3.442172 3.444072 2.179807 2.182306 1.095618 11.774941 7.286395 5.937630 5.918761 7.990694 10.344587 10.388406 4.345496 4.352016 2.512671 2.513179 0.000000 6.261955 5.868251 2.070371 6.941937 4.877715 8.405327 4.650385 4.055630 3.487052 2.193169 2.649248 9.417435 8.949320 10.767366 10.357004 11.193488 1.121111 6.955748 6.879352 6.667496 4.725881 3.842545 2.380256 9.264915 8.389996 11.578176 10.895686 12.275771 0.000000 3.462074 2.133060 6.146152 4.788837 3.432026 5.285077 2.755777 4.608050 3.610729 4.755202 5.157435 6.167211 5.395628 7.026998 6.351127 7.110648 5.896863 1.106889 4.989982 5.559965 5.361602 3.769305 6.183720 6.432368 5.039158 7.840455 6.741382 7.975227 6.788864 0.000000 2.288863 2.141075 7.009619 3.497866 2.941939 3.673553 2.815343 4.299969 4.124510 5.189542 5.248798 4.645632 3.611766 5.411736 4.545518 5.371241 6.552307 1.101769 3.961807 4.317969 4.839384 4.558152 6.281611 5.118236 3.307221 6.312011 4.954030 6.251814 7.358680 1.812161 0.000000 3.846659 2.056325 6.940349 5.188553 4.117062 5.339588 3.337257 5.491747 4.320450 5.653257 6.131006 6.355758 4.967368 6.967774 5.719988 6.688350 6.805652 1.100320 5.718148 5.868965 6.242361 4.307821 7.219319 6.900659 4.425529 7.877766 5.827348 7.436500 7.780026 1.805667 1.810702 0.000000 C15H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,11,8,9,17,4,6,10,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s2s5;s5;s7;s9;s8s10;s6;s6;s12;s13;s14s15;s3s10;s2;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1431234 0.1704646 0.1544501 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= 9316 NPrTT= 48006 LenC2= 8084 LenP2D= 26284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.97D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.337707978609 -804.314137362080 0.023570616530 -804.493349882949 -0.179212520870 -804.540615318014 -0.047265435065 -804.586609742749 -0.045994424735 -804.589681157152 -0.003071414403 -804.590137592789 -0.000456435637 -804.590259022392 -0.000121429603 -804.590269982918 -0.000010960526 -804.590289152335 -0.000019169417 -804.590289116683 0.000000035652 -804.590289403782 -0.000000287099 -804.590289475031 -0.000000071250 -804.590289517331 -0.000000042300 -804.590289518902 -0.000000001571 -804.590289518940 -0.000000000038 -804.590289518946 -0.000000000005 -804.590289518946 0.000000000000 -804.590289519 18 8.006340880220e+02 -4.242591488249e+03 1.453984133584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 4160749568 MDV= 3924360191 LenX= 3924360191 LenY= 3924316486 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811852. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 7.07D+02 1.57D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 2.64D+02 2.88D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 7.75D-01 8.70D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 5.36D-04 2.06D-03. 73 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 1.06D-07 2.08D-05. 10 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 7.60D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 2.13D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.579 -11.800 162.096 -12.684 -15.874 96.632 514.904 -6.262 331.204 -32.955 -53.239 168.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1439S 2017-06-10T09:55:13.000+02:00 -18.81583 -18.78432 -18.75327 -9.98758 -9.97865 -9.97743 -9.97349 -9.93929 -9.93263 -9.92680 -9.92614 -9.92219 -9.92102 -9.92034 -9.91947 -9.91893 -9.91747 -9.91550 -0.99387 -0.95641 -0.94239 -0.79658 -0.78893 -0.72750 -0.69808 -0.69465 -0.68757 -0.64769 -0.62702 -0.58655 -0.56513 -0.56023 -0.53908 -0.51696 -0.49668 -0.47752 -0.45837 -0.44874 -0.44575 -0.42271 -0.42035 -0.40747 -0.40195 -0.39851 -0.38931 -0.38583 -0.38443 -0.36939 -0.35969 -0.35742 -0.34123 -0.33326 -0.33015 -0.32308 -0.31400 -0.30907 -0.29301 -0.28675 -0.24885 -0.23970 -0.23614 -0.22461 -0.20299 -0.19862 -0.09394 -0.05769 -0.05141 -0.04824 -0.00322 0.02466 0.05510 0.07242 0.07819 0.08809 0.09421 0.09939 0.11439 0.11749 0.12203 0.12870 0.13299 0.14139 0.14482 0.14878 0.15519 0.16182 0.16638 0.17520 0.17939 0.19286 0.20281 0.20714 0.21561 0.22080 0.22761 0.23840 0.24318 0.24971 0.25881 0.26435 0.27212 0.27389 0.28181 0.29128 0.30030 0.30416 0.31005 0.31976 0.32836 0.33393 0.33603 0.34454 0.35281 0.35585 0.35726 0.36512 0.37282 0.37779 0.38109 0.39092 0.39685 0.39998 0.40903 0.41435 0.41564 0.42361 0.42606 0.42870 0.43670 0.45073 0.45826 0.46829 0.47625 0.48301 0.49662 0.51292 0.53404 0.54176 0.58459 0.59502 0.60501 0.61213 0.61911 0.63010 0.63764 0.65036 0.66495 0.70211 0.71087 0.72055 0.72983 0.76605 0.77934 0.80531 0.82817 0.84454 0.86194 0.89282 0.89617 0.89985 0.91158 0.91805 0.92829 0.93352 0.95339 0.95706 0.99267 1.00642 1.02634 1.02861 1.05242 1.06848 1.07915 1.10748 1.12324 1.13831 1.15840 1.17956 1.18803 1.22453 1.23103 1.25758 1.31637 1.32035 1.34001 1.43125 1.47268 1.67489 1.73479 1.79920 22.24985 22.31887 22.48995 22.50429 22.52218 22.54173 22.54431 22.58397 22.59432 22.63573 22.64583 22.66675 22.70617 22.76321 22.76960 41.53664 41.54733 41.55437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C 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 -0.278491 -0.286601 -0.213677 -0.434965 0.269745 0.450641 0.204812 -0.314387 -0.485869 0.429419 -0.411333 -0.443587 -0.365261 -0.220037 -0.220993 -0.235193 -0.214784 -0.524251 0.224860 0.230863 0.253852 0.294825 0.234106 0.232314 0.256026 0.230570 0.231599 0.232741 0.161691 0.215197 0.262459 0.233707 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.278491 -0.286601 -0.213677 0.020759 0.269745 0.450641 0.204812 -0.060535 -0.191043 0.429419 -0.177227 -0.211273 -0.109234 0.010533 0.010606 -0.002453 -0.053093 0.187112 0.00000 -2.46648530e+00 -1.18416437e+00 5.84672528e-01 2.83579085e+02 -1.17995133e+01 1.62096318e+02 -1.26840686e+01 -1.58742297e+01 9.66319340e+01 -4.9993 -0.0010 -0.0007 -0.0003 1.6529 6.7633 18.3031 23.7470 50.1009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1392 23.7413 50.0875 67.6638 78.7239 112.5859 133.2048 146.9796 164.2951 187.8573 200.6653 214.9919 269.1824 295.4293 371.8695 385.6507 401.1132 416.0191 455.3968 470.0081 493.3776 552.6859 575.7993 609.7399 616.0195 642.5312 701.7789 712.5425 743.2240 744.9975 775.0156 805.1510 831.8687 855.6216 894.8938 915.1321 918.9541 938.0530 948.5820 979.1327 990.1958 992.8168 996.6360 997.4231 1005.5198 1027.3607 1088.5149 1109.1570 1111.1369 1154.8645 1163.9498 1174.1180 1188.7776 1198.0035 1203.3621 1226.3949 1254.0386 1264.0373 1320.6759 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