Gaussian 09 GINC-KIMIK2065 CBGUSER 000090218 EM64L-G09RevD.01 16-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 244.15809999999988 0 1 AuxInfo=1/0/N:15,12,19,16,17,10,13,8,11,7,14,9,18,6,5,4,2,3,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OOOO1CCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s6;s2s7;s7;s10;s8;s9;s3s11s13;s8;s11;s16;s3s4s17;s2;s5;s6;s10;s12;s12;s12;s13;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31306.inp" -scrdir="/scratch/" chk=000090218.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090218 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 16 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 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 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 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 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 19 19 19 5 6 9 19 14 18 18 6 7 20 8 21 9 10 12 15 13 11 22 14 16 23 24 25 14 26 27 28 17 29 18 30 31 32 33 1.4276 1.4334 1.3628 1.426 1.4098 1.391 1.2262 1.4947 1.4929 1.0864 1.4544 1.0857 1.3969 1.3979 1.5049 1.3433 1.3931 1.3965 1.0881 1.3923 1.4529 1.0951 1.0951 1.0951 1.3934 1.0863 1.0849 1.0851 1.3354 1.0844 1.4747 1.0846 1.0947 1.0944 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|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 A54 A55 A56 A57 9 14 1 1 6 6 7 1 1 5 5 8 5 5 9 6 6 12 2 2 7 7 7 11 10 10 14 8 8 8 23 23 24 9 9 14 3 3 11 8 8 27 11 11 17 16 16 18 3 3 4 2 2 2 31 31 32 2 3 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 18 7 20 7 20 20 8 21 8 21 21 9 10 10 12 15 15 7 13 13 11 22 22 14 16 16 23 24 25 24 25 25 14 26 26 11 13 13 27 28 28 17 29 29 18 30 30 4 17 17 31 32 33 32 33 33 117.0117 121.5822 116.5846 115.9699 119.6367 117.735 115.9006 122.4832 115.2075 118.49 118.5531 113.3389 120.527 119.1494 120.3236 115.81 123.7391 120.4483 120.7809 119.1555 120.0637 119.9829 119.926 120.0907 118.9076 122.2594 118.833 110.3642 110.2646 112.3079 108.3913 107.6946 107.6833 118.9859 120.5443 120.4698 120.5959 117.6677 121.7363 121.5298 121.2704 117.1997 120.2108 119.0655 120.7238 121.9552 120.6375 117.4072 121.9882 116.8229 121.1889 110.4005 110.8969 108.2355 110.0175 108.619 108.6038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 19 19 9 9 9 18 18 14 14 7 7 20 20 1 1 6 6 20 20 1 1 5 5 21 21 5 5 10 10 5 5 9 9 6 6 6 15 15 15 6 6 12 12 2 2 7 7 7 7 22 22 10 10 16 16 10 10 14 14 9 9 26 26 11 11 29 29 16 16 30 30 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 9 9 19 19 19 14 14 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 15 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 7 13 31 32 33 11 13 4 17 8 21 8 21 9 10 9 10 9 10 12 15 12 15 12 15 2 13 2 13 11 22 11 22 23 24 25 23 24 25 27 28 27 28 14 26 14 26 14 16 14 16 3 13 3 13 17 29 17 29 3 11 3 11 18 30 18 30 3 4 3 4 -89.9932 90.027 -63.0986 59.1044 178.1387 -0.0053 179.9719 -179.9847 0.0196 -142.6072 1.3424 7.4964 151.446 -51.8341 128.1501 -119.2646 60.7196 90.1043 -89.9115 152.9281 -26.4838 84.2117 -95.2003 -61.5258 119.0622 -0.0039 179.9757 -179.9879 -0.0083 -179.9914 0.2212 -0.0072 -179.7946 -60.1143 59.6075 179.705 119.3184 -120.9598 -0.8622 179.6747 -0.4725 0.2887 -179.8585 -179.9945 0.0326 0.0255 -179.9473 0.0049 -179.9764 179.792 -0.1893 179.9892 0.0129 -0.0288 179.9949 -179.9694 -0.0009 0.0493 -179.9823 179.9948 -0.0282 -0.0323 179.9447 -0.0355 179.9827 179.9965 0.0147 0.0014 -179.9944 179.9837 -0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8901 LenP2D= 29028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00397 0.00709 0.00740 0.01397 0.01442 0.01533 0.01667 0.01793 0.01820 0.01979 0.02039 0.02090 0.02125 0.02167 0.02184 0.02215 0.02311 0.02700 0.02828 0.02841 0.02984 0.03271 0.03988 0.04851 0.07120 0.07175 0.10410 0.10690 0.12724 0.14270 0.15346 0.15731 0.15888 0.15984 0.16000 0.16000 0.16004 0.16013 0.16055 0.16115 0.16149 0.16576 0.16792 0.17712 0.20268 0.22261 0.22420 0.23284 0.23535 0.23759 0.24527 0.24697 0.25018 0.25037 0.25081 0.25332 0.28931 0.30749 0.31597 0.32230 0.33845 0.34228 0.34229 0.34272 0.34330 0.34421 0.34607 0.34945 0.35171 0.35249 0.35323 0.35395 0.35400 0.35437 0.35462 0.35891 0.37528 0.38050 0.39192 0.39811 0.41945 0.42481 0.43212 0.44453 0.46080 0.46555 0.48485 0.50396 0.56599 0.59839 0.76991 0.93557 RFO step: Lambda=-1.26147528D-07. 1 2 3 0.00134831 0.00000129 0.00000000 0.00000100 0.00000051 0.00000051 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 R34 R35 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 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.89327 2.83929 2.63473 2.80013 2.63882 2.77244 2.35079 2.85142 2.82749 2.07781 2.83910 2.08185 2.72320 2.66330 2.86861 2.56573 2.67088 2.68078 2.07122 2.70092 2.72989 2.09352 2.09384 2.08358 2.65040 2.06395 2.06998 2.06961 2.60508 2.07218 2.76194 2.06487 2.08301 2.08280 2.07996 2.11987 2.12350 2.07820 1.93441 2.15003 2.01459 2.02638 2.06277 1.96092 2.12644 2.03780 2.01066 2.13660 2.08671 2.05469 2.00305 2.11503 2.16506 2.19285 1.98337 2.10603 2.14142 2.07790 2.06337 2.05605 2.16721 2.05982 1.94476 1.94000 1.94142 1.86652 1.88500 1.88300 2.09261 2.08546 2.10503 2.11689 2.05104 2.11519 2.12052 2.10365 2.05894 2.11564 2.07529 2.09225 2.13519 2.13259 2.01541 2.03660 2.01529 2.23130 1.93743 1.94227 1.82174 1.91149 1.91621 1.93333 0.62251 -2.56558 -1.56131 0.57248 2.65856 0.00043 3.13069 -3.13764 0.00508 -2.55436 0.08059 0.12063 2.75559 -1.46121 1.79220 -2.68966 0.56375 0.92141 -2.10837 3.12355 -0.02785 1.87037 -1.28103 -0.77186 2.35992 0.08640 -3.00567 3.11813 0.02606 3.02477 -0.08247 -0.01021 -3.11745 -1.03428 1.04579 -3.13872 2.11744 -2.08568 0.01300 3.14027 -0.01449 -0.01207 3.11635 -3.11638 0.03934 -0.01872 3.13700 -0.01254 -3.13789 3.09497 -0.03037 -3.13285 0.02048 -0.00649 -3.13634 3.13226 -0.01114 0.00695 -3.13645 -3.13542 -0.00514 -0.00811 3.12217 -0.00130 3.14040 -3.14107 0.00063 -0.00465 3.13822 3.13685 -0.00348 0.00008 -0.00001 -0.00015 0.00002 0.00001 -0.00009 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00018 0.00000 -0.00025 -0.00025 0.00007 -0.00021 0.00006 -0.00002 0.00006 -0.00002 0.00009 0.00000 0.00013 0.00000 -0.00002 -0.00001 0.00009 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00036 0.00000 0.00024 -0.00006 -0.00002 0.00005 -0.00010 -0.00001 0.00009 -0.00006 0.00011 -0.00010 0.00017 -0.00011 -0.00006 -0.00003 -0.00006 0.00009 0.00029 -0.00024 -0.00004 0.00009 -0.00001 -0.00008 -0.00005 0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00003 0.00007 -0.00010 0.00011 -0.00010 0.00016 0.00000 -0.00031 0.00015 -0.00278 -0.00247 0.00141 0.00142 0.00164 -0.00014 -0.00020 -0.00011 0.00004 0.00035 0.00021 0.00016 0.00002 0.00034 0.00028 0.00026 0.00021 0.00042 0.00037 -0.00131 -0.00135 -0.00138 -0.00142 -0.00130 -0.00134 0.00069 0.00035 0.00074 0.00041 -0.00024 -0.00022 -0.00030 -0.00028 -0.00039 -0.00044 -0.00042 -0.00035 -0.00040 -0.00038 0.00008 0.00022 0.00004 0.00018 -0.00051 -0.00050 -0.00021 -0.00020 -0.00001 0.00002 -0.00002 0.00000 0.00016 0.00023 0.00014 0.00020 -0.00006 -0.00010 -0.00003 -0.00007 -0.00006 -0.00012 -0.00006 -0.00013 -0.00006 -0.00003 -0.00003 0.00001 0.00006 0.00023 0.00003 0.00020 0.00019 -0.00010 -0.00019 0.00006 0.00005 -0.00024 -0.00002 -0.00010 -0.00007 -0.00004 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00007 -0.00001 -0.00001 -0.00005 -0.00002 -0.00008 0.00002 -0.00011 -0.00024 0.00020 -0.00013 0.00014 0.00005 -0.00006 -0.00005 0.00012 -0.00009 -0.00012 0.00009 0.00005 -0.00004 0.00005 -0.00001 -0.00010 0.00018 -0.00007 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00006 0.00003 -0.00001 -0.00005 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00009 0.00003 -0.00012 0.00000 0.00009 -0.00001 -0.00013 -0.00006 0.00013 0.00124 0.00141 0.00028 0.00017 0.00036 -0.00007 0.00002 -0.00003 0.00000 -0.00011 -0.00018 0.00038 0.00032 0.00004 -0.00019 0.00009 -0.00013 -0.00034 -0.00056 -0.00074 -0.00060 -0.00089 -0.00075 -0.00088 -0.00074 -0.00033 -0.00052 -0.00011 -0.00030 0.00040 0.00029 0.00019 0.00009 -0.00058 -0.00057 -0.00053 -0.00072 -0.00071 -0.00067 0.00006 0.00000 0.00020 0.00015 0.00006 0.00008 0.00022 0.00024 -0.00001 -0.00009 0.00010 0.00001 0.00001 -0.00008 0.00009 0.00000 0.00004 0.00005 -0.00005 -0.00003 -0.00011 -0.00003 -0.00013 -0.00005 -0.00002 -0.00003 -0.00004 -0.00004 0.00004 0.00007 0.00005 0.00008 0.00036 -0.00010 -0.00043 -0.00018 0.00012 -0.00044 0.00004 -0.00012 -0.00001 -0.00005 0.00004 0.00000 0.00013 0.00003 -0.00003 -0.00002 0.00010 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00011 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00008 -0.00001 0.00001 -0.00005 -0.00001 0.00028 0.00002 0.00013 -0.00029 0.00018 -0.00009 0.00003 0.00004 0.00003 -0.00011 0.00022 -0.00018 0.00005 -0.00001 -0.00001 -0.00006 -0.00002 0.00008 0.00019 -0.00006 -0.00011 0.00007 0.00004 -0.00011 -0.00006 0.00003 0.00003 -0.00005 0.00008 0.00004 -0.00004 -0.00001 -0.00001 0.00005 -0.00007 0.00002 -0.00006 0.00000 0.00006 0.00002 -0.00006 0.00005 -0.00005 0.00000 0.00005 -0.00004 0.00001 0.00004 0.00012 0.00010 -0.00022 0.00011 -0.00001 0.00015 -0.00013 -0.00038 0.00028 -0.00154 -0.00106 0.00169 0.00158 0.00199 -0.00020 -0.00018 -0.00014 0.00004 0.00023 0.00004 0.00054 0.00034 0.00038 0.00010 0.00036 0.00008 0.00008 -0.00020 -0.00205 -0.00195 -0.00226 -0.00217 -0.00218 -0.00208 0.00036 -0.00017 0.00063 0.00011 0.00016 0.00007 -0.00011 -0.00020 -0.00097 -0.00101 -0.00095 -0.00107 -0.00111 -0.00105 0.00013 0.00022 0.00024 0.00033 -0.00045 -0.00042 0.00002 0.00005 -0.00001 -0.00007 0.00007 0.00002 0.00017 0.00015 0.00022 0.00020 -0.00002 -0.00004 -0.00008 -0.00010 -0.00017 -0.00015 -0.00020 -0.00018 -0.00008 -0.00006 -0.00007 -0.00004 0.00010 0.00030 0.00008 0.00028 2.89364 2.83919 2.63430 2.79995 2.63894 2.77200 2.35083 2.85130 2.82748 2.07775 2.83914 2.08185 2.72333 2.66333 2.86858 2.56571 2.67098 2.68070 2.07122 2.70092 2.72990 2.09352 2.09383 2.08357 2.65029 2.06395 2.06997 2.06960 2.60504 2.07218 2.76201 2.06486 2.08302 2.08275 2.07995 2.12015 2.12352 2.07833 1.93412 2.15021 2.01451 2.02642 2.06281 1.96095 2.12633 2.03802 2.01048 2.13665 2.08670 2.05468 2.00299 2.11501 2.16514 2.19304 1.98331 2.10592 2.14149 2.07794 2.06326 2.05599 2.16724 2.05985 1.94471 1.94008 1.94145 1.86648 1.88498 1.88299 2.09266 2.08539 2.10505 2.11683 2.05104 2.11525 2.12054 2.10359 2.05899 2.11559 2.07528 2.09231 2.13514 2.13260 2.01544 2.03672 2.01539 2.23108 1.93754 1.94225 1.82190 1.91136 1.91583 1.93361 0.62096 -2.56664 -1.55962 0.57407 2.66055 0.00023 3.13051 -3.13777 0.00512 -2.55413 0.08063 0.12117 2.75593 -1.46083 1.79230 -2.68930 0.56383 0.92149 -2.10857 3.12150 -0.02980 1.86811 -1.28320 -0.77404 2.35784 0.08675 -3.00584 3.11875 0.02617 3.02493 -0.08240 -0.01032 -3.11765 -1.03525 1.04478 -3.13967 2.11637 -2.08679 0.01196 3.14040 -0.01427 -0.01184 3.11667 -3.11683 0.03891 -0.01870 3.13704 -0.01256 -3.13796 3.09504 -0.03035 -3.13268 0.02063 -0.00627 -3.13614 3.13224 -0.01118 0.00687 -3.13655 -3.13559 -0.00529 -0.00831 3.12199 -0.00139 3.14034 -3.14113 0.00060 -0.00454 3.13852 3.13693 -0.00320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000020 0.006406 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.308157e-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 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 19 19 19 5 6 9 19 14 18 18 6 7 20 8 21 9 10 12 15 13 11 22 14 16 23 24 25 14 26 27 28 17 29 18 30 31 32 33 1.5311 1.5025 1.3942 1.4818 1.3964 1.4671 1.244 1.5089 1.4962 1.0995 1.5024 1.1017 1.4411 1.4094 1.518 1.3577 1.4134 1.4186 1.096 1.4293 1.4446 1.1078 1.108 1.1026 1.4025 1.0922 1.0954 1.0952 1.3785 1.0966 1.4616 1.0927 1.1023 1.1022 1.1007 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 9 14 1 1 6 6 7 1 1 5 5 8 5 5 9 6 6 12 2 2 7 7 7 11 10 10 14 8 8 8 23 23 24 9 9 14 3 3 11 8 8 27 11 11 17 16 16 18 3 3 4 2 2 2 31 31 32 2 3 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 18 7 20 7 20 20 8 21 8 21 21 9 10 10 12 15 15 7 13 13 11 22 22 14 16 16 23 24 25 24 25 25 14 26 26 11 13 13 27 28 28 17 29 29 18 30 30 4 17 17 31 32 33 32 33 33 121.4595 121.6678 119.0721 110.8336 123.1877 115.4277 116.1031 118.1878 112.3527 121.8361 116.7573 115.2022 122.4179 119.5598 117.725 114.7665 121.182 124.0489 125.6412 113.6386 120.6666 122.6945 119.0547 118.2225 117.8029 124.1718 118.0191 111.4266 111.154 111.2349 106.9437 108.0023 107.8881 119.8978 119.4881 120.6091 121.289 117.5162 121.1915 121.4969 120.5303 117.9686 121.2175 118.9052 119.8773 122.3372 122.1884 115.4744 116.6885 115.4676 127.8439 111.0067 111.2837 104.3783 109.5204 109.7905 110.7717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 19 19 9 9 9 18 18 14 14 7 7 20 20 1 1 6 6 20 20 1 1 5 5 21 21 5 5 10 10 5 5 9 9 6 6 6 15 15 15 6 6 12 12 2 2 7 7 7 7 22 22 10 10 16 16 10 10 14 14 9 9 26 26 11 11 29 29 16 16 30 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 9 9 19 19 19 14 14 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 15 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 7 13 31 32 33 11 13 4 17 8 21 8 21 9 10 9 10 9 10 12 15 12 15 12 15 2 13 2 13 11 22 11 22 23 24 25 23 24 25 27 28 27 28 14 26 14 26 14 16 14 16 3 13 3 13 17 29 17 29 3 11 3 11 18 30 18 30 3 4 3 35.667 -146.9972 -89.4563 32.8009 152.3241 0.0247 179.3756 -179.7734 0.291 -146.3542 4.6176 6.9118 157.8836 -83.7209 102.6854 -154.106 32.3003 52.7928 -120.8009 178.9661 -1.5959 107.1644 -73.3977 -44.2244 135.2136 4.9502 -172.2122 178.6554 1.493 173.3068 -4.7251 -0.585 -178.6169 -59.2599 59.9192 -179.8354 121.3204 -119.5005 0.7449 179.9242 -0.8305 -0.6917 178.5536 -178.5555 2.2538 -1.0726 179.7367 -0.7187 -179.7876 177.3288 -1.7401 -179.4993 1.1737 -0.372 -179.699 179.4655 -0.6383 0.3985 -179.7053 -179.6461 -0.2946 -0.4646 178.8869 -0.0746 179.9316 -179.9699 0.0363 -0.2662 179.8067 179.728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:15,12,19,16,17,10,13,8,11,7,14,9,18,6,5,4,2,3,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OOOO1CCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s6;s2s7;s7;s10;s8;s9;s3s11s13;s8;s11;s16;s3s4s17;s2;s5;s6;s10;s12;s12;s12;s13;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895211 0.000000 6.438410 4.775042 0.000000 8.570088 7.065336 2.290308 0.000000 1.427553 2.854943 5.670462 7.732582 0.000000 1.433380 3.964917 6.538704 8.475090 1.494729 0.000000 2.484768 2.399368 4.177585 6.261169 1.492880 2.582597 0.000000 2.531573 5.214397 7.799294 9.646007 2.534416 1.454357 3.810332 0.000000 3.041725 1.362780 3.674520 5.937625 2.509701 3.649252 1.396910 4.965234 0.000000 3.599519 3.673229 3.700005 5.469124 2.493128 3.179919 1.397867 4.225678 2.424284 0.000000 4.779442 4.163788 2.433943 4.073087 3.779731 4.496729 2.419807 5.599896 2.801048 1.396526 0.000000 3.808554 6.185443 7.973372 9.580017 3.341994 2.507090 4.329661 1.504850 5.663620 4.284313 5.595986 0.000000 4.370221 2.376516 2.398556 4.688828 3.787959 4.838489 2.417019 6.176289 1.393128 2.800574 2.433297 6.712238 0.000000 5.068314 3.642559 1.409758 3.569892 4.260971 5.162056 2.768157 6.421428 2.400741 2.401813 1.392324 6.664030 1.393355 0.000000 3.018996 5.805273 8.947457 10.879786 3.424599 2.467757 4.846211 1.343316 5.836220 5.460110 6.838346 2.473438 7.140323 7.551644 0.000000 6.030353 5.615796 2.811178 3.562772 4.988396 5.510330 3.767137 6.446529 4.253276 2.495462 1.452932 6.140380 3.745240 2.449643 7.756279 0.000000 7.157019 6.361269 2.441457 2.356078 6.171088 6.750534 4.837701 7.751014 5.033850 3.700061 2.418009 7.472813 4.190110 2.797098 9.051241 1.335368 0.000000 7.394585 6.045277 1.390986 1.226203 6.525071 7.265502 5.064286 8.425293 4.843896 4.242922 2.846945 8.373441 3.689056 2.444636 9.659823 2.458119 1.474679 0.000000 3.665330 1.425961 5.489851 7.733621 3.456339 4.760006 3.237450 5.783523 2.378171 4.475258 4.976396 6.719208 3.213552 4.444298 6.229850 6.390912 7.111441 6.758842 0.000000 2.139294 3.287681 6.222398 8.259970 1.086441 2.219476 2.196816 2.716488 3.094132 3.074990 4.341878 3.381635 4.352801 4.835410 3.419997 5.492171 6.680644 7.060152 3.439191 0.000000 2.135188 4.330080 6.243872 8.049542 2.228098 1.085736 2.773435 2.131928 3.816508 3.049739 4.218306 2.826897 4.801586 4.947062 3.200549 5.099104 6.300988 6.866669 5.348391 3.129236 0.000000 3.841025 4.553435 4.587206 6.107026 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8.644837 1.508905 0.000000 2.609432 2.522314 4.243533 6.372922 1.496242 2.643327 0.000000 2.578212 5.607205 8.013400 9.903109 2.631645 1.502385 3.949059 0.000000 3.462799 1.394239 3.693810 5.987197 2.574333 3.926273 1.441057 5.195928 0.000000 3.554019 3.758966 3.731508 5.564170 2.511106 3.096063 1.409359 4.351737 2.439808 0.000000 4.850707 4.235626 2.462891 4.148995 3.833487 4.507482 2.481662 5.759481 2.847256 1.418606 0.000000 3.926212 6.657861 8.339661 10.003099 3.632615 2.544070 4.672531 1.518002 6.030887 4.667508 5.965389 0.000000 4.775188 2.349844 2.393048 4.703177 3.860261 5.109332 2.480302 6.416703 1.413367 2.817970 2.467034 7.082407 0.000000 5.332350 3.653991 1.396401 3.591858 4.337981 5.334946 2.847655 6.644491 2.437388 2.438583 1.429267 7.049933 1.402531 0.000000 2.919823 5.968641 9.014312 11.016085 3.339068 2.492560 4.808229 1.357725 5.860824 5.470239 6.886244 2.540805 7.192871 7.622895 0.000000 6.006116 5.675787 2.834313 3.658465 5.038052 5.440741 3.823365 6.580935 4.290427 2.530096 1.444594 6.502888 3.762831 2.463639 7.819719 0.000000 7.239367 6.426775 2.476414 2.431987 6.267432 6.778462 4.941277 7.943933 5.105834 3.777828 2.459986 7.863698 4.233910 2.831724 9.165686 1.378548 0.000000 7.622413 6.100850 1.467112 1.243986 6.642452 7.410022 5.189645 8.662754 4.936992 4.326366 2.909052 8.771102 3.759593 2.500688 9.785683 2.488372 1.461554 0.000000 2.989945 1.481766 6.040926 8.340193 3.011173 4.197490 3.099627 5.199981 2.509171 4.469385 5.235443 6.484582 3.673591 4.883402 5.277472 6.665066 7.550123 7.352687 0.000000 2.179571 3.070405 6.238844 8.389756 1.099528 2.215961 2.212555 2.791244 2.928938 3.297677 4.524909 3.791710 4.242185 4.877755 3.210930 5.754852 6.935220 7.223479 2.991869 0.000000 2.174889 4.993585 6.469254 8.233780 2.233218 1.101670 2.838052 2.209162 4.199248 2.832077 4.152168 2.779018 5.184754 5.160775 3.337541 4.881619 6.231409 6.999498 4.837525 3.146297 0.000000 3.623652 4.671786 4.618888 6.209561 2.703269 2.747520 2.165172 3.827617 3.436815 1.096042 2.164329 3.878318 3.913544 3.427667 5.083150 2.758069 4.128087 4.968669 5.189065 3.522148 2.256748 0.000000 4.244898 6.407401 7.737025 9.334299 3.536223 2.828338 4.357466 2.181819 5.683796 4.221213 5.417366 1.107844 6.618199 6.501456 3.276147 5.902654 7.222562 8.123681 6.470564 3.606440 3.058127 3.454348 0.000000 4.253939 7.149249 8.385582 9.902817 4.107920 2.829158 4.960870 2.178527 6.384582 4.715595 5.938342 1.108011 7.338457 7.146764 3.263456 6.293122 7.650689 8.677684 6.998849 4.513439 2.626535 3.777060 1.780583 0.000000 4.746792 7.512890 9.379300 11.034945 4.541356 3.493867 5.678270 2.175416 6.990217 5.738071 7.027305 1.102582 8.080548 8.091589 2.679341 7.543103 8.891474 9.809922 7.255183 4.522441 3.819866 4.960899 1.788302 1.787141 0.000000 5.561346 2.531557 2.620852 4.802051 4.738718 6.059521 3.465785 7.348268 2.170306 3.910111 3.458410 8.086423 1.092198 2.172545 8.023014 4.635408 4.866989 4.087079 3.894854 4.998031 6.197473 5.005726 7.624276 8.386871 9.059144 0.000000 4.013649 6.946063 9.983520 11.950358 4.350959 3.501155 5.813239 2.144134 6.868935 6.415431 7.824030 2.798763 8.192660 8.599941 1.095387 8.693805 10.048229 10.718044 6.251498 4.098258 4.268765 5.953151 3.576690 3.563701 2.478820 9.019689 0.000000 2.527358 5.513052 8.995789 11.097814 3.286550 2.713630 4.755495 2.133917 5.616147 5.633598 7.027380 3.533250 7.003480 7.600986 1.095191 8.090573 9.399061 9.888127 4.603363 3.141270 3.626092 5.427256 4.197138 4.176270 3.770722 7.740514 1.877383 0.000000 6.064590 6.336847 3.930792 4.568914 5.161978 5.271840 4.184098 6.272788 4.944989 2.779676 2.195594 5.990533 4.654070 3.455058 7.579927 1.096551 2.146825 3.478914 7.185143 5.917105 4.587012 2.555515 5.415311 5.646866 7.000029 5.602037 8.386243 7.971769 0.000000 8.147585 7.514094 3.450582 2.694732 7.199258 7.581818 5.935757 8.679668 6.183144 4.691677 3.465091 8.455445 5.325288 3.923566 9.948670 2.167764 1.092684 2.168842 8.617785 7.882242 6.951800 4.869089 7.802855 8.149255 9.453374 5.931596 10.791310 10.250049 2.507002 0.000000 2.746272 2.140486 6.710977 9.015677 2.736860 3.856504 3.289612 4.587490 3.038718 4.695194 5.650036 5.904537 4.341872 5.474834 4.493005 7.061777 8.051984 7.975248 1.102283 2.388552 4.695651 5.262004 5.921654 6.549452 6.562143 4.668859 5.389521 3.811754 7.473310 9.101278 0.000000 2.431776 2.143838 6.069815 8.311149 2.874930 3.782120 2.983974 4.920298 2.687982 4.239856 5.067579 6.240164 3.842063 4.879415 5.062760 6.434649 7.372479 7.287678 1.102172 3.208230 4.264815 4.870033 6.352893 6.606653 7.064863 4.205989 6.100705 4.369526 6.878485 8.405611 1.800476 0.000000 3.982721 2.053555 6.570172 8.843603 4.108643 5.264799 4.127390 6.215767 3.310746 5.465373 6.096315 7.538856 4.239409 5.552958 6.164604 7.527439 8.304275 7.951276 1.100665 4.011246 5.899720 6.241577 7.540739 8.069672 8.269873 4.187339 7.093038 5.390018 8.124441 9.384946 1.802236 1.812927 0.000000 0.7049520 0.1930601 0.1554197 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8838 LenP2D= 28752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.20D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.339215228373 -879.244291814745 0.094923413629 -879.489021017413 -0.244729202668 -879.602989167383 -0.113968149970 -879.661028684157 -0.058039516774 -879.666371922613 -0.005343238456 -879.667058581861 -0.000686659248 -879.667151610678 -0.000093028817 -879.667169031466 -0.000017420788 -879.667217473896 -0.000048442430 -879.667217237948 0.000000235948 -879.667217836859 -0.000000598911 -879.667217899660 -0.000000062801 -879.667217951430 -0.000000051770 -879.667217954517 -0.000000003087 -879.667217954612 -0.000000000095 -879.667217954651 -0.000000000038 -879.667217954679 -0.000000000028 -879.667217955 18 8.768855849551e+02 -4.779591151422e+03 1.659929217206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80009465e+00 1.05858275e+00 1.30597865e+00 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 8 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 -0.030303456 -0.047178355 -0.029616770 -0.012957027 -0.014699778 -0.026212885 -0.009930812 -0.022939747 -0.002882974 0.034324872 -0.016294881 -0.005630920 0.032251045 0.011395491 0.015723667 0.011241321 0.026595370 0.003857696 -0.017898942 0.016672507 0.005690732 -0.024226429 0.012594926 0.009192696 0.014421858 0.003626385 0.003804114 -0.007757443 -0.004865356 -0.000212396 0.003279237 0.027977410 0.005045139 0.002252517 0.001467747 -0.001805552 0.013116774 -0.006229941 -0.002569940 0.015356160 -0.013063339 -0.004410814 -0.008834911 -0.008489374 -0.003227609 -0.032033753 -0.004707321 0.002041278 0.024397240 -0.002764403 -0.002582407 -0.010833639 0.039045726 0.007237794 -0.003892801 -0.010525864 0.011912960 -0.006500462 -0.001757114 0.008289067 0.010062243 0.001895425 -0.007733439 -0.002129622 0.004675116 0.000383026 0.006646030 0.001256014 0.005746097 0.005492338 0.006724292 -0.003204016 -0.004561715 0.000886362 0.000481110 0.002439138 -0.003949557 -0.001399222 -0.005582476 0.003449296 0.002838436 -0.001546582 -0.006715299 -0.002675313 -0.004871271 0.006406588 0.001459280 0.007860975 0.001016429 -0.000548558 0.007259983 -0.002835312 0.006454405 -0.003757559 0.003862786 0.008388838 -0.002782831 -0.002532231 -0.003833521 0.047178355 0.013290089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.698400251928 -879.698518722362 -0.000118470434 -879.698516669451 0.000002052911 -879.698560657387 -0.000043987936 -879.698559870664 0.000000786723 -879.698560969346 -0.000001098682 -879.698560990615 -0.000000021269 -879.698561009706 -0.000000019090 -879.698561010530 -0.000000000824 -879.698561010640 -0.000000000110 -879.698561010665 -0.000000000025 -879.698561011 11 8.755548957533e+02 -4.728853526552e+03 1.635419482537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V -18.825035 -18.806877 -18.789729 -18.761665 -10.035799 -9.996142 -9.995815 -9.979920 -9.975943 -9.954516 -9.951366 -9.944540 -9.944237 -9.941460 -9.935835 -9.932624 -9.924107 -9.910666 -9.901078 -1.015982 -0.982907 -0.977010 -0.951236 -0.811498 -0.764781 -0.744403 -0.724317 -0.705917 -0.656565 -0.636251 -0.635287 -0.614511 -0.593066 -0.585345 -0.565932 -0.515369 -0.505577 -0.486441 -0.474280 -0.464575 -0.444427 -0.431722 -0.423741 -0.420442 -0.416912 -0.413927 -0.402900 -0.395139 -0.390879 -0.384807 -0.378122 -0.372559 -0.366806 -0.358379 -0.344797 -0.341572 -0.322938 -0.322275 -0.316276 -0.307143 -0.304905 -0.284475 -0.262747 -0.237170 -0.234897 -0.232962 -0.228413 -0.210724 -0.108190 -0.067659 -0.047723 -0.041256 0.007013 0.025936 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1.175431 1.197027 1.208423 1.234190 1.244765 1.320870 1.335292 1.368158 1.390952 1.403247 1.658644 1.673830 1.726797 1.769158 22.242094 22.392184 22.420780 22.480895 22.500956 22.526917 22.556528 22.585489 22.604053 22.630619 22.665715 22.684861 22.703154 22.711451 22.773607 41.501228 41.504669 41.547606 41.549927 29.114952 29.116581 29.117494 29.116752 15.957303 15.956431 15.954507 15.956076 15.956190 15.958247 15.954489 15.953641 15.952453 15.953359 15.954461 15.956650 15.952428 15.956274 15.955725 2.505360 2.459925 2.375065 2.737437 1.625090 1.629887 1.553604 1.762134 1.741635 1.695343 1.573601 1.763926 1.639406 1.693858 1.602726 1.642687 1.649181 1.269505 1.579894 1.460639 1.549295 1.236221 1.531926 1.290058 1.468693 1.360948 1.386248 1.299850 1.256542 1.243717 1.203962 1.792399 1.529135 1.876159 1.390954 1.537949 1.412528 1.376689 1.634725 1.512101 2.131051 1.797543 1.992261 1.655240 1.939678 2.429581 1.786188 1.598741 1.802150 1.766488 1.750783 1.614404 1.555523 2.045993 1.972316 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2.678400 2.740066 2.720796 3.150492 2.682780 2.928369 2.797648 2.795691 2.963469 2.957282 5.182102 5.220425 5.359396 5.397644 57.409664 57.407069 57.407325 57.402407 57.393262 57.402237 57.405417 57.398752 57.399165 57.395954 57.394669 57.395476 57.391341 57.398905 57.384105 105.846169 105.845320 105.841438 105.841351 8.755548957533D+02 PT9637.300S 2017-06-17T00:13:03.000+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 33 O 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 -0.212267 -0.247432 -0.218098 -0.192234 -0.271337 -0.239233 0.318685 0.498372 0.206117 -0.609886 0.422711 -0.821603 -0.518933 0.212107 -0.732080 -0.270790 -0.331411 0.106490 -0.523500 0.254555 0.243829 0.259706 0.228644 0.225738 0.240212 0.291746 0.227759 0.253968 0.254576 0.261664 0.220150 0.214808 0.246969 0.00000 -9.99614 -9.99581 -9.97992 -9.97594 -9.95452 -9.95137 -9.94454 -9.94424 -9.94146 -9.93583 -9.93262 -9.92411 -9.91067 -9.90108 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 1.13273 0.85891 0.97558 0.97291 1.19411 0.98842 1.12338 0.40519 0.28464 0.35162 1.13230 0.85942 0.94182 0.90038 1.10853 1.09347 1.23250 0.27144 0.29265 0.43674 1.13240 0.85924 0.95431 0.89985 1.01601 1.17707 1.22387 0.17258 0.35322 0.45366 1.13255 0.85911 0.98077 0.85414 1.05192 1.28595 1.03178 0.20570 0.42084 0.37000 1.17440 0.81388 0.75332 0.62358 0.87022 0.86146 0.83838 0.06785 0.12207 0.14591 1.17441 0.81394 0.75768 0.61633 0.91744 0.77179 0.88179 0.13100 0.03026 0.13388 1.17428 0.81392 0.74632 0.41174 0.89575 0.89818 0.82898 -0.13108 -0.24446 0.20745 1.17446 0.81408 0.76125 0.34065 0.89672 0.88367 0.78021 -0.08687 -0.16438 0.11641 1.17448 0.81384 0.77207 0.37344 0.92232 0.80479 0.78877 -0.02593 0.01040 0.19100 1.17437 0.81387 0.74776 0.61812 0.92169 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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 33 O 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 -0.287493 -0.269239 -0.242205 -0.192760 -0.271075 -0.228526 0.398898 0.483801 0.174806 -0.579357 0.398393 -0.811813 -0.516783 0.192795 -0.710718 -0.266499 -0.311752 0.118813 -0.511821 0.271227 0.225187 0.239731 0.230716 0.228201 0.237756 0.291854 0.225642 0.251900 0.246674 0.253640 0.235061 0.257102 0.237846 0.00000 -2.47144604e+00 1.14729451e+00 1.16792186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2818 2.9161 0.2969 6.9320 -142.8859 -95.1872 -113.9343 3.1437 -6.9576 -0.2211 -25.5501 22.1486 3.4015 3.1437 -6.9576 -0.2211 -251.1985 -3.4855 -51.4872 -8.7007 22.2685 1.4545 5.9224 0.9532 -26.8748 -3.8528 -7996.0894 -1714.6032 -255.3552 -71.8346 -53.9595 61.0947 49.0264 107.7587 47.6637 -1265.4553 -1162.2686 -372.0923 18.2525 13.1183 -19.0153 0 -879.698561 9.835E-9 3.812E-5 -18.9958918,16.4669456,2.5289462,2.3372882,-5.1728348,-0.1643875 C01 [X(C15H14O4)] -2.471446 1.1472945 0.1167922 @ -0.000067643 -0.000023056 -0.000053974 0.000076448 0.000121881 -0.000048691 0.000058038 0.000077192 -0.000009974 -0.000026353 0.000020978 0.000000125 0.000132225 0.000083516 0.000042821 0.000003922 -0.000067005 0.000018460 -0.000029380 0.000027232 0.000042080 0.000010722 0.000014145 -0.000004329 -0.000058468 -0.000164448 0.000081923 0.000013314 -0.000003216 -0.000007667 -0.000010736 -0.000001266 -0.000003573 0.000002733 -0.000018006 0.000003682 0.000005169 0.000031235 -0.000030342 -0.000033323 -0.000020329 -0.000002594 -0.000007829 0.000001798 0.000007794 0.000025534 0.000008319 -0.000000643 -0.000009821 0.000009728 0.000000363 -0.000027765 -0.000116360 0.000017572 0.000011011 -0.000010872 -0.000060715 -0.000034189 -0.000002415 -0.000037646 -0.000023053 0.000007160 -0.000004441 0.000013346 0.000001664 -0.000000516 -0.000004909 -0.000000966 0.000004995 0.000005408 0.000001159 0.000009978 0.000006539 0.000004526 0.000000062 -0.000003921 -0.000002488 -0.000004613 0.000006220 0.000003207 -0.000005180 0.000006906 0.000006160 -0.000000247 0.000003077 -0.000004312 0.000004137 -0.000009567 -0.000001683 -0.000001562 -0.000007146 -0.000006057 -0.000009992 -0.000002540 0.000009409 0.000019893 -0.000023972 0.000013169 0.000032814 244.15809999999988 AuxInfo=1/0/N:15,12,19,16,17,10,13,8,11,7,14,9,18,6,5,4,2,3,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OOOO1CCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s6;s2s7;s7;s10;s8;s9;s3s11s13;s8;s11;s16;s3s4s17;s2;s5;s6;s10;s12;s12;s12;s13;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000090218 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:15,12,19,16,17,10,13,8,11,7,14,9,18,6,5,4,2,3,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OOOO1CCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s6;s2s7;s7;s10;s8;s9;s3s11s13;s8;s11;s16;s3s4s17;s2;s5;s6;s10;s12;s12;s12;s13;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-557.inp" -scrdir="/scratch/" chk=000090218-Freq.chk nprocshared=4 mem=3GB #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 000090218 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 16 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 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 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 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 0.000043 0.036809 0.011887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.366596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.1806059558 218 512 218 68 68 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 33 33 33 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 0 244.15809999999988 AuxInfo=1/0/N:15,12,19,16,17,10,13,8,11,7,14,9,18,6,5,4,2,3,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OOOO1CCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s6;s2s7;s7;s10;s8;s9;s3s11s13;s8;s11;s16;s3s4s17;s2;s5;s6;s10;s12;s12;s12;s13;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649698 0.000000 6.704433 4.739967 0.000000 8.808865 7.047410 2.310701 0.000000 1.531053 3.060120 5.733227 7.841444 0.000000 1.502488 4.485908 6.709784 8.644837 1.508905 0.000000 2.609432 2.522314 4.243533 6.372922 1.496242 2.643327 0.000000 2.578212 5.607205 8.013400 9.903109 2.631644 1.502386 3.949059 0.000000 3.462798 1.394239 3.693810 5.987197 2.574333 3.926274 1.441057 5.195928 0.000000 3.554019 3.758965 3.731509 5.564171 2.511106 3.096063 1.409358 4.351737 2.439808 0.000000 4.850706 4.235625 2.462891 4.148995 3.833487 4.507482 2.481661 5.759482 2.847255 1.418606 0.000000 3.926212 6.657861 8.339661 10.003098 3.632615 2.544070 4.672531 1.518002 6.030887 4.667508 5.965389 0.000000 4.775187 2.349844 2.393049 4.703177 3.860262 5.109332 2.480302 6.416703 1.413366 2.817970 2.467034 7.082407 0.000000 5.332350 3.653991 1.396401 3.591857 4.337981 5.334947 2.847655 6.644492 2.437388 2.438583 1.429267 7.049933 1.402532 0.000000 2.919823 5.968641 9.014313 11.016085 3.339068 2.492560 4.808229 1.357725 5.860824 5.470239 6.886244 2.540806 7.192871 7.622895 0.000000 6.006116 5.675787 2.834314 3.658465 5.038052 5.440741 3.823365 6.580936 4.290427 2.530097 1.444595 6.502888 3.762832 2.463639 7.819719 0.000000 7.239367 6.426775 2.476414 2.431987 6.267432 6.778462 4.941277 7.943933 5.105833 3.777828 2.459986 7.863697 4.233910 2.831724 9.165685 1.378548 0.000000 7.622412 6.100849 1.467112 1.243986 6.642452 7.410022 5.189645 8.662754 4.936992 4.326366 2.909052 8.771101 3.759594 2.500688 9.785682 2.488372 1.461554 0.000000 2.989944 1.481765 6.040926 8.340192 3.011173 4.197491 3.099627 5.199981 2.509171 4.469385 5.235442 6.484583 3.673590 4.883402 5.277473 6.665066 7.550123 7.352687 0.000000 2.179571 3.070405 6.238844 8.389755 1.099528 2.215961 2.212555 2.791243 2.928938 3.297676 4.524908 3.791710 4.242184 4.877755 3.210930 5.754852 6.935219 7.223478 2.991869 0.000000 2.174889 4.993584 6.469254 8.233780 2.233218 1.101669 2.838052 2.209162 4.199247 2.832076 4.152168 2.779018 5.184754 5.160775 3.337540 4.881620 6.231409 6.999498 4.837525 3.146296 0.000000 3.623652 4.671785 4.618888 6.209561 2.703269 2.747520 2.165171 3.827617 3.436814 1.096042 2.164329 3.878318 3.913544 3.427667 5.083150 2.758069 4.128087 4.968668 5.189064 3.522147 2.256748 0.000000 4.244898 6.407400 7.737025 9.334298 3.536222 2.828338 4.357466 2.181820 5.683795 4.221212 5.417366 1.107844 6.618199 6.501456 3.276148 5.902653 7.222561 8.123680 6.470564 3.606440 3.058127 3.454348 0.000000 4.253939 7.149249 8.385582 9.902817 4.107920 2.829158 4.960870 2.178528 6.384582 4.715595 5.938342 1.108011 7.338458 7.146765 3.263456 6.293122 7.650688 8.677684 6.998849 4.513438 2.626535 3.777061 1.780582 0.000000 4.746792 7.512889 9.379299 11.034944 4.541355 3.493866 5.678269 2.175416 6.990217 5.738071 7.027305 1.102582 8.080548 8.091589 2.679341 7.543102 8.891473 9.809922 7.255183 4.522440 3.819866 4.960898 1.788301 1.787141 0.000000 5.561346 2.531558 2.620852 4.802051 4.738719 6.059521 3.465786 7.348269 2.170306 3.910111 3.458410 8.086424 1.092198 2.172545 8.023015 4.635409 4.866990 4.087079 3.894854 4.998031 6.197474 5.005727 7.624276 8.386871 9.059144 0.000000 4.013649 6.946063 9.983520 11.950358 4.350958 3.501155 5.813239 2.144134 6.868935 6.415431 7.824029 2.798763 8.192660 8.599941 1.095387 8.693806 10.048228 10.718044 6.251498 4.098258 4.268765 5.953151 3.576691 3.563701 2.478821 9.019689 0.000000 2.527358 5.513051 8.995789 11.097814 3.286549 2.713630 4.755495 2.133916 5.616147 5.633597 7.027380 3.533250 7.003479 7.600986 1.095191 8.090572 9.399060 9.888126 4.603363 3.141270 3.626091 5.427256 4.197137 4.176269 3.770722 7.740514 1.877383 0.000000 6.064590 6.336847 3.930792 4.568914 5.161979 5.271840 4.184097 6.272788 4.944989 2.779677 2.195595 5.990532 4.654070 3.455058 7.579927 1.096551 2.146824 3.478914 7.185144 5.917105 4.587013 2.555515 5.415311 5.646866 7.000028 5.602037 8.386243 7.971768 0.000000 8.147585 7.514094 3.450582 2.694732 7.199258 7.581819 5.935757 8.679669 6.183144 4.691677 3.465091 8.455444 5.325288 3.923566 9.948671 2.167764 1.092684 2.168842 8.617785 7.882242 6.951801 4.869089 7.802855 8.149256 9.453374 5.931596 10.791310 10.250049 2.507002 0.000000 2.746272 2.140485 6.710977 9.015676 2.736861 3.856505 3.289612 4.587490 3.038719 4.695194 5.650036 5.904537 4.341871 5.474834 4.493005 7.061778 8.051984 7.975248 1.102283 2.388552 4.695651 5.262004 5.921654 6.549452 6.562143 4.668859 5.389521 3.811755 7.473311 9.101278 0.000000 2.431775 2.143837 6.069815 8.311148 2.874930 3.782120 2.983974 4.920298 2.687982 4.239855 5.067578 6.240164 3.842063 4.879415 5.062759 6.434649 7.372478 7.287678 1.102172 3.208230 4.264814 4.870032 6.352893 6.606653 7.064863 4.205989 6.100705 4.369526 6.878484 8.405611 1.800476 0.000000 3.982720 2.053555 6.570172 8.843603 4.108642 5.264799 4.127390 6.215767 3.310746 5.465372 6.096314 7.538856 4.239409 5.552958 6.164604 7.527439 8.304275 7.951276 1.100664 4.011246 5.899719 6.241577 7.540738 8.069672 8.269872 4.187339 7.093038 5.390018 8.124440 9.384945 1.802236 1.812926 0.000000 C15H14O4 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 0 244.15809999999988 AuxInfo=1/0/N:15,12,19,16,17,10,13,8,11,7,14,9,18,6,5,4,2,3,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OOOO1CCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s6;s2s7;s7;s10;s8;s9;s3s11s13;s8;s11;s16;s3s4s17;s2;s5;s6;s10;s12;s12;s12;s13;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7049520 0.1930601 0.1554197 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= 10153 NPrTT= 52444 LenC2= 8838 LenP2D= 28752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.20D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.391898393277 -879.469111543721 -0.077213150444 -879.474119416365 -0.005007872644 -879.223583945238 0.250535471127 -879.681935415293 -0.458351470055 -879.691144772924 -0.009209357630 -879.698159815379 -0.007015042455 -879.698459880919 -0.000300065540 -879.698498845438 -0.000038964519 -879.698504528481 -0.000005683043 -879.698568555294 -0.000064026813 -879.698568147287 0.000000408007 -879.698568862779 -0.000000715492 -879.698568883927 -0.000000021148 -879.698568939379 -0.000000055452 -879.698568943996 -0.000000004617 -879.698568944107 -0.000000000111 -879.698568944119 -0.000000000011 -879.698568944143 -0.000000000024 -879.698568944 19 8.755548281569e+02 -4.728853425570e+03 1.635419422513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185735. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 9.09D+02 2.23D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 3.34D+02 2.87D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.20D+00 1.40D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.37D-03 2.66D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.66D-07 3.89D-05. 9 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 3.29D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.81D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.586 -35.432 189.493 1.296 -6.080 88.204 603.668 -103.787 381.426 -1.615 -23.845 149.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2213.400S 2017-06-17T00:22:40.000+02:00 -18.82504 -18.80687 -18.78973 -18.76167 -10.03580 -9.99614 -9.99581 -9.97992 -9.97594 -9.95452 -9.95137 -9.94454 -9.94424 -9.94146 -9.93584 -9.93262 -9.92411 -9.91067 -9.90108 -1.01598 -0.98291 -0.97701 -0.95124 -0.81150 -0.76478 -0.74440 -0.72432 -0.70592 -0.65657 -0.63625 -0.63529 -0.61451 -0.59307 -0.58535 -0.56593 -0.51537 -0.50558 -0.48644 -0.47428 -0.46458 -0.44443 -0.43172 -0.42374 -0.42044 -0.41691 -0.41393 -0.40290 -0.39514 -0.39088 -0.38481 -0.37812 -0.37256 -0.36681 -0.35838 -0.34480 -0.34157 -0.32294 -0.32227 -0.31628 -0.30714 -0.30490 -0.28447 -0.26275 -0.23717 -0.23490 -0.23296 -0.22841 -0.21072 -0.10819 -0.06766 -0.04772 -0.04126 0.00701 0.02593 0.02920 0.04112 0.05282 0.07032 0.08083 0.08620 0.09420 0.09822 0.11334 0.12113 0.12289 0.13145 0.13526 0.14364 0.14980 0.15172 0.15820 0.16134 0.17349 0.17529 0.17846 0.18587 0.19566 0.20400 0.20843 0.21895 0.22093 0.22315 0.22779 0.23567 0.24275 0.25058 0.26321 0.27017 0.27694 0.28707 0.28982 0.29610 0.30198 0.30834 0.31427 0.32215 0.33309 0.33547 0.33813 0.34864 0.35489 0.36214 0.36435 0.36996 0.37322 0.37880 0.38288 0.38944 0.39395 0.40161 0.41515 0.41911 0.42612 0.43226 0.44496 0.46281 0.47012 0.47379 0.49764 0.50101 0.51661 0.51976 0.54016 0.54351 0.55101 0.56457 0.59348 0.60414 0.60913 0.62901 0.63138 0.67113 0.70064 0.72953 0.73594 0.75554 0.76720 0.77178 0.80218 0.80506 0.82473 0.83410 0.83641 0.84865 0.87971 0.89265 0.89966 0.90531 0.93230 0.93773 0.95117 0.95971 0.97090 0.97768 1.01249 1.01860 1.04135 1.05984 1.06960 1.07682 1.08517 1.10739 1.12169 1.13744 1.16270 1.17542 1.19702 1.20843 1.23419 1.24476 1.32087 1.33529 1.36815 1.39095 1.40325 1.65864 1.67383 1.72679 1.76915 22.24209 22.39219 22.42078 22.48089 22.50095 22.52692 22.55653 22.58549 22.60405 22.63062 22.66571 22.68486 22.70315 22.71145 22.77361 41.50123 41.50467 41.54761 41.54992 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 33 O 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 -0.287482 -0.269232 -0.242197 -0.192757 -0.270981 -0.228542 0.398904 0.483806 0.174773 -0.579409 0.398430 -0.811848 -0.516752 0.192751 -0.710709 -0.266503 -0.311765 0.118815 -0.511837 0.271176 0.225195 0.239739 0.230725 0.228212 0.237766 0.291848 0.225642 0.251884 0.246679 0.253648 0.235061 0.257109 0.237851 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 19 O O O O C C C C C C C C C C C C C C C -0.287482 -0.269232 -0.242197 -0.192757 0.000195 -0.003347 0.398904 0.483806 0.174773 -0.339670 0.398430 -0.115145 -0.224904 0.192751 -0.233183 -0.019823 -0.058118 0.118815 0.218184 0.00000 -2.45439455e+00 -1.18431665e+00 -1.03762283e-01 3.00585980e+02 -3.54322865e+01 1.89492624e+02 1.29553674e+00 -6.08000886e+00 8.82038960e+01 -3.9106 -2.8668 -0.0008 -0.0006 -0.0003 4.5059 27.9473 40.1364 45.1725 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 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|A|A|A 27.8748 40.1354 45.1712 63.7019 93.4798 108.4581 122.4535 156.8016 175.1897 180.5943 193.5079 224.1625 243.4355 251.3386 295.3118 310.4567 360.5765 366.4092 391.8820 419.7265 453.9495 468.4620 485.8800 513.5708 519.6574 570.5355 597.6896 636.1594 657.4267 689.2880 716.1997 719.5851 737.9183 755.6143 765.5782 819.1921 826.8704 842.6626 861.1684 879.2936 884.9969 908.8422 948.0695 961.6407 963.8728 984.9207 996.7265 1036.4512 1048.2031 1079.3756 1094.5374 1101.8052 1108.0015 1142.3853 1153.1914 1185.3651 1220.8856 1228.8925 1245.6962 1258.9198 1289.9800 1310.8462 1361.9250 1385.4971 1393.8217 1406.3779 1414.6200 1431.1400 1444.9798 1458.5747 1464.5810 1472.6500 1476.8266 1492.9760 1538.6032 1597.4434 1631.0675 1671.6306 1690.8497 2965.6211 3001.2649 3037.4922 3060.4489 3081.6060 3094.4176 3102.1586 3110.8836 3129.6700 3132.7100 3136.5894 3187.7835 3190.1246 3211.8840 3.9105 3.5939 4.4792 3.4002 6.2279 4.5810 6.4359 3.2952 1.1148 1.3166 2.9519 5.4508 6.3276 3.7403 4.9060 4.5755 3.3820 5.5116 5.3305 4.3532 3.3945 6.0622 4.8182 4.0300 3.1498 5.1280 6.9480 4.8419 3.5199 6.0635 2.1522 3.1909 5.9683 3.1416 3.4428 6.0281 1.5570 4.3860 4.7654 3.2109 1.7010 1.5618 4.8183 1.3503 1.9044 1.3263 1.3587 3.1779 1.4552 1.4379 1.3307 1.4942 2.1543 2.0304 1.5519 1.6854 1.7900 1.6807 1.5902 1.5559 1.9088 1.9616 3.4895 3.6338 1.2090 2.7926 1.3133 3.2373 1.3250 1.0888 1.0492 1.0620 1.0725 3.3163 10.1938 6.9257 7.5475 5.4545 10.8267 1.0381 1.0288 1.0970 1.0881 1.0875 1.0974 1.0620 1.1047 1.1058 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