Gaussian 09 GINC-KIMIK2026 CBGUSER 000097841 EM64L-G09RevD.01 21-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 200.14859999999993 0 1 AuxInfo=1/0/N:7,5,3,16,14,15,4,12,13,11,10,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8;s9s10;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28356.inp" -scrdir="/scratch/" chk=000097841.chk nprocshared=4 mem=7GB #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 000097841 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 16 16 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 6 8 8 4 5 17 18 6 19 20 7 21 22 23 24 25 26 27 10 11 12 13 11 28 29 14 30 15 31 16 32 16 33 34 1.4209 1.3651 1.2207 1.5271 1.5284 1.0967 1.097 1.5221 1.0972 1.0973 1.5204 1.0962 1.0962 1.0964 1.0964 1.0947 1.0946 1.0944 1.4805 1.4735 1.3855 1.3855 1.3407 1.0837 1.0877 1.3948 1.0853 1.395 1.0867 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 6 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 1 1 1 4 4 23 5 5 5 25 25 26 1 1 2 11 11 12 8 8 11 9 9 10 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 25 26 27 26 27 27 2 10 10 12 13 13 11 28 28 10 29 29 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 115.8454 111.3388 109.6492 109.5076 109.6633 109.4686 107.1176 111.6764 110.2665 110.2417 109.4279 109.2116 105.8429 111.4948 109.8463 109.8929 109.228 109.0593 107.2172 108.8607 109.395 109.4696 110.0262 109.994 109.0807 111.0091 110.9951 110.2604 108.3085 108.0802 108.0812 126.5271 107.9985 125.4744 119.3119 119.3254 121.3627 119.5158 116.9273 123.5406 124.5978 115.2839 120.115 119.318 123.2228 117.4456 119.3152 121.5542 119.1305 120.0042 120.0398 119.9553 120.0009 120.0084 119.9907 119.9989 120.0045 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 8 6 6 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 2 2 12 12 13 13 11 11 13 13 11 11 12 12 8 8 28 28 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 23 24 2 10 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 10 29 10 29 14 30 14 30 15 31 15 31 9 29 9 29 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 179.9984 -59.742 59.7332 0.0005 -179.9335 -178.275 59.8331 -56.6756 60.1857 -61.7062 -178.2149 -57.0761 -178.968 64.5233 178.6161 -60.1568 57.5702 -59.8528 61.3743 179.1013 57.3945 178.6216 -63.6515 179.3679 59.499 -60.6913 -58.2583 -178.1272 61.6825 57.175 -62.6939 177.1158 -60.3393 60.1791 179.916 178.0742 -61.4073 58.3296 61.1917 -178.2898 -58.5529 -179.4307 -0.844 0.6345 179.2212 20.0011 -160.6619 -159.9962 19.3409 -179.986 1.3885 0.0112 -178.6143 179.9948 0.0764 -0.0024 -179.9208 179.5056 0.1985 1.0174 -178.2896 -0.014 -179.6896 178.6903 -0.9853 -0.0037 179.996 179.9167 -0.0836 0.0082 -179.9201 179.684 -0.2442 0.0007 179.929 -179.9989 -0.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7019 LenP2D= 22517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.67D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00196 0.00367 0.00397 0.00418 0.00483 0.00936 0.01909 0.01979 0.02027 0.02136 0.02156 0.02160 0.02162 0.02176 0.02191 0.02221 0.02230 0.02596 0.02812 0.03495 0.03561 0.03628 0.04749 0.04779 0.04850 0.04869 0.05425 0.05552 0.05596 0.05776 0.08288 0.08399 0.08442 0.10548 0.11934 0.12100 0.12225 0.13249 0.13835 0.14927 0.15987 0.15995 0.16000 0.16001 0.16002 0.16016 0.16030 0.16117 0.18667 0.21339 0.21715 0.21881 0.21946 0.22004 0.22024 0.22264 0.22811 0.23085 0.24331 0.25368 0.26983 0.29514 0.29561 0.30209 0.30737 0.32200 0.33389 0.33929 0.33984 0.34012 0.34069 0.34086 0.34102 0.34177 0.34276 0.34305 0.34367 0.34826 0.35073 0.35209 0.35257 0.35267 0.35339 0.35599 0.35821 0.36341 0.42057 0.42514 0.45379 0.46373 0.47789 0.48091 0.50429 0.57269 0.86681 RFO step: Lambda=-5.86825281D-08. 1 2 3 0.00171584 0.00000161 0.00000000 0.00000058 0.00000018 0.00000018 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 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.81815 2.65449 2.37955 2.92311 2.92117 2.09789 2.09750 2.88843 2.09221 2.09229 2.91728 2.09558 2.09593 2.09105 2.09043 2.09085 2.09081 2.08896 2.78962 2.77598 2.69514 2.69273 2.58570 2.06797 2.07942 2.66025 2.07016 2.66521 2.07291 2.67829 2.07045 2.67200 2.07004 2.07030 2.02088 1.96709 1.91418 1.91393 1.90459 1.90530 1.85536 1.95133 1.91746 1.91692 1.90456 1.90574 1.86578 1.96962 1.90451 1.90544 1.91323 1.91244 1.85505 1.87040 1.89265 1.89576 1.95832 1.96084 1.88403 1.93731 1.93796 1.94502 1.87824 1.88128 1.88127 2.14437 1.92053 2.21829 2.14966 2.06919 2.06434 2.10436 2.02760 2.15123 2.22246 2.03283 2.02789 2.10642 2.09259 2.08417 2.11259 2.07777 2.09283 2.10052 2.09118 2.09148 2.09411 2.09314 2.09594 2.08840 2.09663 2.09815 3.07107 -1.09456 0.94872 -0.00290 3.13873 3.12040 1.00314 -1.04440 0.99479 -1.12247 3.11318 -1.03645 3.12948 1.08194 3.13694 -1.01479 1.00582 -1.01522 1.11624 3.13685 1.00573 3.13719 -1.12539 3.12444 1.04880 -1.07782 -1.03404 -3.10968 1.04688 0.99960 -1.07604 3.08052 -1.03963 1.04892 -3.13674 3.11701 -1.07762 1.01990 1.08755 -3.10709 -1.00956 3.13391 -0.00672 -0.00764 3.13492 -0.01925 3.12347 3.12376 -0.01670 -3.14052 -0.00115 -0.00034 3.13903 3.14135 -0.00079 0.00110 -3.14104 3.13935 -0.00337 -0.00328 3.13718 -0.00050 3.14034 -3.13988 0.00097 -0.00103 3.14101 3.14112 -0.00003 0.00059 -3.14151 -3.14025 0.00083 0.00016 -3.14092 3.14132 0.00023 -0.00005 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 -0.00082 -0.00087 -0.00086 -0.00002 -0.00003 0.00019 0.00019 0.00019 0.00018 0.00019 0.00019 0.00019 0.00019 0.00019 0.00005 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00005 0.00005 -0.00007 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00006 0.00000 -0.00067 -0.00058 -0.00064 -0.00055 -0.00001 -0.00009 -0.00004 -0.00012 0.00002 0.00002 0.00004 0.00004 0.00000 -0.00010 -0.00007 -0.00016 0.00000 -0.00004 0.00008 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00007 0.00004 -0.00003 0.00000 -0.00003 0.00000 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0.00069 0.00057 0.00076 0.00064 0.00052 0.00071 0.00011 0.00009 0.00011 0.00014 0.00012 0.00013 0.00008 0.00006 0.00008 -0.00037 -0.00050 -0.00036 -0.00049 0.00098 0.00028 0.00120 0.00049 0.00007 0.00020 -0.00015 -0.00002 0.00003 -0.00017 0.00023 0.00004 -0.00043 0.00027 -0.00029 0.00041 0.00009 0.00008 -0.00004 -0.00005 -0.00026 -0.00019 -0.00006 0.00000 -0.00011 -0.00016 -0.00010 -0.00015 0.00020 0.00024 0.00013 0.00018 -0.00023 -0.00004 -0.00004 -0.00010 -0.00004 -0.00003 -0.00003 0.00007 0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00009 -0.00012 -0.00006 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00007 0.00000 -0.00003 0.00000 -0.00002 0.00010 0.00002 -0.00008 -0.00004 0.00000 0.00000 0.00009 0.00009 -0.00005 -0.00004 -0.00003 0.00012 -0.00009 -0.00008 0.00002 0.00003 0.00001 -0.00002 0.00005 0.00014 0.00004 0.00008 -0.00011 -0.00011 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00003 -0.00003 -0.00009 0.00012 -0.00004 0.00009 -0.00018 0.00009 -0.00005 0.00007 -0.00002 0.00034 -0.00024 -0.00010 -0.00009 0.00024 -0.00015 0.00000 0.00003 -0.00003 0.00005 0.00001 -0.00006 -0.00003 0.00006 -0.00003 -0.00002 0.00002 0.00000 -0.00212 -0.00215 -0.00211 0.00010 0.00009 0.00084 0.00086 0.00102 0.00088 0.00090 0.00107 0.00084 0.00085 0.00102 0.00071 0.00068 0.00076 0.00063 0.00060 0.00068 0.00074 0.00071 0.00079 0.00066 0.00059 0.00079 0.00063 0.00056 0.00076 0.00057 0.00050 0.00070 0.00013 0.00011 0.00013 0.00015 0.00013 0.00015 0.00010 0.00008 0.00010 -0.00041 -0.00048 -0.00042 -0.00049 0.00032 -0.00030 0.00055 -0.00006 0.00005 0.00010 -0.00018 -0.00014 0.00005 -0.00015 0.00027 0.00008 -0.00044 0.00017 -0.00036 0.00025 0.00009 0.00004 0.00004 0.00000 -0.00027 -0.00020 -0.00007 0.00000 -0.00008 -0.00015 -0.00003 -0.00011 0.00017 0.00024 0.00010 0.00017 2.81792 2.65446 2.37951 2.92300 2.92113 2.09785 2.09747 2.88850 2.09222 2.09231 2.91727 2.09554 2.09591 2.09106 2.09041 2.09084 2.09080 2.08894 2.78953 2.77587 2.69508 2.69267 2.58571 2.06797 2.07944 2.66026 2.07015 2.66524 2.07288 2.67836 2.07044 2.67197 2.07004 2.07029 2.02098 1.96712 1.91411 1.91389 1.90459 1.90530 1.85545 1.95142 1.91741 1.91688 1.90453 1.90586 1.86569 1.96955 1.90453 1.90547 1.91324 1.91242 1.85510 1.87055 1.89269 1.89584 1.95820 1.96073 1.88401 1.93731 1.93798 1.94507 1.87821 1.88126 1.88124 2.14428 1.92066 2.21825 2.14975 2.06901 2.06442 2.10431 2.02767 2.15120 2.22280 2.03259 2.02779 2.10633 2.09284 2.08402 2.11259 2.07780 2.09280 2.10057 2.09119 2.09142 2.09408 2.09320 2.09591 2.08838 2.09665 2.09815 3.06895 -1.09671 0.94661 -0.00280 3.13882 3.12124 1.00400 -1.04337 0.99567 -1.12157 3.11425 -1.03561 3.13033 1.08296 3.13765 -1.01411 1.00658 -1.01459 1.11684 3.13753 1.00647 3.13789 -1.12460 3.12510 1.04939 -1.07704 -1.03341 -3.10912 1.04764 1.00017 -1.07554 3.08122 -1.03950 1.04903 -3.13661 3.11716 -1.07749 1.02005 1.08765 -3.10700 -1.00946 3.13350 -0.00720 -0.00806 3.13443 -0.01894 3.12318 3.12431 -0.01676 -3.14046 -0.00105 -0.00052 3.13889 3.14140 -0.00094 0.00138 -3.14096 3.13891 -0.00320 -0.00364 3.13743 -0.00041 3.14039 -3.13984 0.00097 -0.00130 3.14081 3.14105 -0.00003 0.00051 3.14152 -3.14029 0.00072 0.00033 -3.14068 3.14142 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.007216 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055851e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 6 8 8 4 5 17 18 6 19 20 7 21 22 23 24 25 26 27 10 11 12 13 11 28 29 14 30 15 31 16 32 16 33 34 1.4913 1.4047 1.2592 1.5468 1.5458 1.1102 1.11 1.5285 1.1072 1.1072 1.5438 1.1089 1.1091 1.1065 1.1062 1.1064 1.1064 1.1054 1.4762 1.469 1.4262 1.4249 1.3683 1.0943 1.1004 1.4077 1.0955 1.4104 1.0969 1.4173 1.0956 1.414 1.0954 1.0956 -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 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 A58 6 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 1 1 1 4 4 23 5 5 5 25 25 26 1 1 2 11 11 12 8 8 11 9 9 10 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 25 26 27 26 27 27 2 10 10 12 13 13 11 28 28 10 29 29 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 115.7878 112.7062 109.6746 109.6599 109.1249 109.1655 106.3045 111.8032 109.8622 109.8315 109.1231 109.1909 106.9014 112.8512 109.1201 109.1737 109.62 109.5749 106.2866 107.1663 108.4409 108.6189 112.2032 112.3479 107.9472 110.9999 111.037 111.4413 107.6149 107.7896 107.7889 122.8631 110.0385 127.0984 123.1662 118.556 118.2778 120.5708 116.1729 123.2562 127.3376 116.4726 116.1898 120.6888 119.8967 119.4144 121.0424 119.0473 119.9104 120.351 119.8161 119.8329 119.9834 119.9281 120.0885 119.6566 120.128 120.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 8 6 6 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 2 2 12 12 13 13 11 11 13 13 11 11 12 12 8 8 28 28 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 23 24 2 10 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 10 29 10 29 14 30 14 30 15 31 15 31 9 29 9 29 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 175.9592 -62.7136 54.3578 -0.1661 179.8362 178.7857 57.4757 -59.8394 56.9972 -64.3128 178.372 -59.3842 179.3058 61.9907 179.7333 -58.1431 57.6291 -58.1677 63.9559 179.7281 57.6241 179.7476 -64.4801 179.0173 60.0916 -61.7547 -59.2461 -178.1717 59.9819 57.2729 -61.6527 176.5009 -59.5665 60.0987 -179.7218 178.5914 -61.7433 58.4362 62.3119 -178.0229 -57.8434 179.5599 -0.385 -0.4377 179.6174 -1.1031 178.9618 178.978 -0.957 -179.9384 -0.0661 -0.0193 179.8529 179.9861 -0.0454 0.0632 -179.9683 179.8715 -0.1934 -0.1877 179.7475 -0.0288 179.9285 -179.9017 0.0556 -0.0588 179.9665 179.973 -0.0018 0.0341 180.0049 -179.9232 0.0476 0.0094 -179.9614 179.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:7,5,3,16,14,15,4,12,13,11,10,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8;s9s10;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310300 0.000000 3.757276 5.162928 0.000000 2.394531 4.223404 1.527117 0.000000 4.917397 6.590977 1.528356 2.523201 0.000000 1.420860 2.727432 2.523068 1.522070 3.879556 0.000000 6.234506 7.653637 2.520031 3.876057 1.520441 5.042478 0.000000 1.365137 1.220714 4.878163 3.662428 6.164191 2.360852 7.394844 0.000000 4.793996 4.327875 8.550778 7.153260 9.656646 6.111855 11.020319 3.834862 0.000000 2.303157 2.404111 6.058862 4.677943 7.193615 3.630753 8.535501 1.480515 2.492480 0.000000 3.555924 2.854717 7.271430 5.950257 8.472766 4.778551 9.773908 2.438299 1.473549 1.340724 0.000000 5.061475 5.168250 8.748573 7.269399 9.692309 6.462884 11.130858 4.411250 1.385501 2.942452 2.467783 0.000000 5.975182 5.131447 9.704112 8.357395 10.870146 7.221384 12.194277 4.884492 1.385451 3.697314 2.467909 2.416021 0.000000 6.426231 6.528410 10.079178 8.582381 10.961210 7.836182 12.422572 5.800429 2.399527 4.327820 3.746835 1.394831 2.789750 0.000000 7.168119 6.499419 10.918976 9.521593 12.015380 8.472710 13.383837 6.168083 2.399556 4.872668 3.747003 2.789728 1.394954 2.415923 0.000000 7.360592 7.098330 11.087527 9.621105 12.056636 8.741563 13.488364 6.552729 2.770745 5.125683 4.244294 2.415952 2.416070 1.394812 1.394870 0.000000 4.068564 5.178263 1.096746 2.159009 2.160277 2.767135 2.761358 5.048605 8.779371 6.307296 7.453875 9.023570 9.918660 10.377121 11.164289 11.370705 0.000000 4.043958 5.139920 1.096963 2.157362 2.157951 2.740445 2.738974 5.016284 8.745071 6.278948 7.419138 9.075352 9.806260 10.418306 11.060935 11.337223 1.764767 0.000000 2.630582 4.626965 2.167183 1.097189 2.771505 2.152086 4.189305 3.925276 7.144521 4.743309 6.042013 7.090715 8.428141 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2.574536 0.000000 1.491298 2.751569 2.546630 1.528491 3.929997 0.000000 6.356729 7.763548 2.574134 3.954833 1.543759 5.120707 0.000000 1.404697 1.259206 4.988905 3.733369 6.290362 2.453528 7.559331 0.000000 4.903425 4.404095 8.728169 7.309314 9.865523 6.266490 11.255623 3.874143 0.000000 2.360807 2.450967 6.185164 4.776424 7.342612 3.741764 8.715964 1.476205 2.543293 0.000000 3.644106 2.936815 7.422876 6.072812 8.646330 4.911635 9.979724 2.471043 1.468987 1.368296 0.000000 5.269397 5.358103 9.042062 7.538797 10.011707 6.736580 11.478204 4.553667 1.426209 3.081008 2.546430 0.000000 6.122949 5.195137 9.910242 8.550195 11.121184 7.394668 12.465952 4.945269 1.424930 3.788567 2.487875 2.447456 0.000000 6.665824 6.715491 10.415805 8.899989 11.338679 8.138739 12.822834 5.955507 2.462763 4.485816 3.827202 1.407742 2.820088 0.000000 7.362894 6.590266 11.181110 9.774876 12.332461 8.694912 13.717199 6.264090 2.468244 5.002656 3.793554 2.828280 1.410369 2.447685 0.000000 7.599979 7.250163 11.413763 9.934762 12.436053 9.026379 13.885850 6.694376 2.851795 5.287920 4.319925 2.450868 2.445740 1.417289 1.413963 0.000000 4.140148 5.183081 1.110154 2.186656 2.178639 2.771711 2.800925 5.136619 8.929880 6.419339 7.577102 9.353909 10.038504 10.739927 11.344448 11.666568 0.000000 4.140940 5.261608 1.109950 2.186315 2.179015 2.790284 2.797201 5.175338 8.957217 6.437961 7.616142 9.348550 10.087898 10.731668 11.384934 11.680848 1.776598 0.000000 2.652415 4.609630 2.186833 1.107152 2.805343 2.161213 4.248654 3.960598 7.280774 4.822135 6.133278 7.402907 8.556094 8.725111 9.725933 9.805518 2.551184 3.102755 0.000000 2.636973 4.670603 2.186469 1.107194 2.823472 2.162120 4.257718 3.989023 7.299580 4.831203 6.163311 7.387636 8.596619 8.707982 9.758041 9.812028 3.102712 2.534944 1.778883 0.000000 5.113898 6.897226 2.177669 2.799370 1.108931 4.211428 2.182334 6.424520 9.843850 7.371253 8.687076 9.911289 11.124291 11.204100 12.293171 12.334148 2.529498 3.092330 2.573516 3.151356 0.000000 5.111508 6.955535 2.178502 2.796225 1.109117 4.222420 2.181890 6.453222 9.864937 7.384033 8.718080 9.901526 11.165622 11.191192 12.326834 12.343162 3.092790 2.534470 3.116422 2.589926 1.774745 0.000000 2.119524 2.749932 2.828645 2.199771 4.275723 1.106537 5.297813 2.738374 6.513562 4.079564 5.127190 7.082672 7.559476 8.480257 8.886070 9.297660 3.139863 2.617320 3.101471 2.542545 4.798134 4.473928 0.000000 2.121569 2.636816 2.843826 2.201313 4.274188 1.106206 5.306242 2.680162 6.471694 4.048354 5.071876 7.075788 7.494093 8.474629 8.830439 9.268549 2.614451 3.191068 2.532710 3.102599 4.444802 4.806110 1.789547 0.000000 6.582727 7.829645 2.839009 4.277081 2.198093 5.281865 1.106432 7.718316 11.466135 8.929509 10.157728 11.750310 12.640857 13.108962 13.916023 14.136148 3.162036 2.608322 4.811618 4.473581 3.108625 2.549628 5.225552 5.537064 0.000000 6.589496 7.784507 2.843725 4.283213 2.198543 5.278963 1.106407 7.699958 11.452774 8.923813 10.136371 11.762466 12.609540 13.123658 13.891056 14.132436 2.617495 3.162519 4.479815 4.825200 2.547043 3.108574 5.513984 5.231421 1.785844 0.000000 7.201450 8.754127 3.537271 4.771668 2.202907 6.060405 1.105431 8.464791 12.068348 9.544509 10.842655 12.195576 13.320389 13.508562 14.535124 14.626681 3.817614 3.812809 4.933206 4.946835 2.531394 2.527054 6.287933 6.290605 1.787045 1.787017 0.000000 2.463458 3.366872 6.177899 4.669784 7.154838 3.954104 8.611141 2.191303 2.870521 1.094323 2.170721 2.869301 4.267619 4.238599 5.290325 5.282906 6.534287 6.521479 4.588195 4.561563 7.102757 7.086468 4.417553 4.422786 8.890381 8.907353 9.346736 0.000000 3.985841 2.572775 7.566771 6.352519 8.904023 5.021624 10.139578 2.620144 2.193146 2.100500 1.100382 3.500463 2.654131 4.655777 4.062971 4.885982 7.611453 7.677217 6.506723 6.560963 9.011209 9.064667 5.109770 5.024260 10.257589 10.216302 11.068614 3.105146 0.000000 4.682511 5.237943 8.334706 6.802108 9.198269 6.173523 10.695367 4.239322 2.188987 2.800713 2.789960 1.095483 3.445047 2.167163 3.923710 3.438957 8.718989 8.689945 6.619032 6.576185 9.066301 9.033167 6.592043 6.611405 11.001878 11.032547 11.357694 2.220280 3.871637 0.000000 6.249495 4.921198 9.922863 8.659433 11.225960 7.378710 12.494967 4.944126 2.179799 4.048094 2.680285 3.440898 1.096937 3.917023 2.176075 3.439456 9.967468 10.039843 8.736480 8.798072 11.282708 11.344154 7.460563 7.371009 12.622839 12.573364 13.405211 4.752401 2.374424 4.352456 0.000000 7.171275 7.511876 10.806584 9.267189 11.608880 8.661835 13.123847 6.636400 3.453148 5.163152 4.714471 2.171619 3.915720 1.095633 3.440189 2.180390 11.194260 11.165767 9.031297 8.993049 11.424941 11.391457 9.052519 9.066572 13.447281 13.478745 13.738552 4.707896 5.626142 2.490528 5.012655 0.000000 8.290309 7.307660 12.084375 10.714985 13.282900 9.569363 14.637788 7.118950 3.457593 5.943499 4.662286 3.923695 2.175009 3.442249 1.095417 2.179966 12.202897 12.256712 10.690008 10.734634 13.261637 13.307765 9.714927 9.646226 14.813368 14.777048 15.483753 6.318657 4.736450 5.019127 2.503868 4.347711 0.000000 8.661700 8.344683 12.464325 10.972554 13.452686 10.099661 14.917001 7.783637 3.947350 6.366940 5.415424 3.442417 3.439665 2.183503 2.181442 1.095558 12.730731 12.741400 10.817726 10.820951 13.328270 13.333759 10.376571 10.350634 15.178595 15.177746 15.635419 6.306967 5.960446 4.340578 4.345852 2.512237 2.514477 0.000000 2.0851039 0.1209176 0.1147313 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 6932 LenP2D= 22160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.98D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 181 181 181 181 181 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.446846801893 -693.478693312432 -0.031846510539 -693.672317957211 -0.193624644779 -693.008608207045 0.663709750166 -693.738274139671 -0.729665932626 -693.799156053363 -0.060881913693 -693.801251194228 -0.002095140864 -693.801347727545 -0.000096533318 -693.801386245357 -0.000038517812 -693.801389599824 -0.000003354467 -693.801494162110 -0.000104562286 -693.801494231528 -0.000000069418 -693.801494274174 -0.000000042645 -693.801494332559 -0.000000058386 -693.801494346200 -0.000000013641 -693.801494346579 -0.000000000379 -693.801494346582 -0.000000000003 -693.801494346610 -0.000000000028 -693.801494347 18 6.913461455039e+02 -3.539945930805e+03 1.192819939283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35498808e-01 -7.80517509e-01 8.63459390e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 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 1 1 1 1 0.004957831 -0.021598036 0.002195429 -0.013448372 0.052042250 -0.005246545 0.004132199 -0.006369422 0.000975538 0.005941192 0.000370464 0.000070139 -0.001384285 0.004423399 -0.000495154 -0.031678231 0.003787907 -0.000725511 -0.005487139 -0.002969191 0.000258929 0.037478680 -0.043182235 0.003662211 -0.041429829 0.015891266 -0.002985457 -0.019058175 0.002445704 -0.000705810 0.027003081 0.002880139 0.001174749 0.009427928 -0.026849491 -0.004049582 0.017810957 0.011882961 0.003128634 -0.001871648 -0.011464680 -0.002358410 0.009561604 0.007949831 0.003880842 0.013508688 -0.005170950 0.001433788 -0.002176243 0.004404679 -0.006380677 -0.001852400 0.005850814 0.005275120 0.000726924 -0.003680076 -0.005907634 0.000596648 -0.002369023 0.006501805 0.002426615 -0.005743734 -0.005024914 0.003139477 -0.004325045 0.005927032 -0.001139394 0.007375945 0.003299914 -0.001031569 0.006594496 -0.004677235 -0.001926507 0.005016726 0.004901343 -0.002407008 0.003962578 -0.005734929 -0.007035053 -0.003800214 0.000645257 -0.000785248 -0.006243741 0.000979967 -0.005069931 0.007871011 0.000671532 -0.007578641 0.000804468 -0.001559645 -0.003534487 0.005870333 0.000535099 0.000807577 -0.006295746 -0.001484694 0.005337283 0.003368530 0.001662475 0.006037477 -0.002731918 0.000156393 0.052042250 0.011630055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.817280089232 -693.817362654810 -0.000082565577 -693.817483051823 -0.000120397013 -693.817481297691 0.000001754132 -693.817483413224 -0.000002115534 -693.817483402440 0.000000010784 -693.817483445679 -0.000000043239 -693.817483447136 -0.000000001457 -693.817483447271 -0.000000000135 -693.817483447305 -0.000000000034 -693.817483447 10 6.902249011373e+02 -3.502542060706e+03 1.174857680512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 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 -18.796318 -18.748095 -10.018668 -9.946614 -9.929718 -9.926104 -9.919636 -9.918513 -9.918241 -9.918175 -9.917583 -9.916340 -9.895288 -9.894213 -9.892051 -9.881477 -0.994070 -0.917154 -0.791628 -0.737927 -0.727793 -0.691743 -0.686689 -0.673719 -0.623377 -0.586798 -0.558939 -0.547031 -0.524132 -0.518893 -0.487905 -0.471972 -0.450689 -0.437682 -0.419405 -0.414276 -0.406057 -0.393701 -0.385207 -0.383443 -0.372811 -0.371074 -0.363507 -0.345532 -0.342561 -0.335895 -0.328178 -0.317487 -0.307334 -0.298459 -0.295497 -0.291767 -0.282783 -0.279354 -0.276848 -0.246773 -0.238476 -0.220033 -0.213981 -0.100808 -0.048610 -0.024911 0.035210 0.059689 0.084657 0.086255 0.089275 0.099580 0.101969 0.105836 0.119169 0.124971 0.131610 0.135416 0.145887 0.146278 0.155147 0.159146 0.165425 0.175665 0.177333 0.182774 0.187572 0.194407 0.202655 0.205597 0.214218 0.219946 0.231345 0.239863 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15.958840 15.955035 15.954222 15.956088 15.954794 15.954907 15.955296 15.955823 15.953610 15.957248 15.958509 15.958911 15.957706 2.479189 2.805215 1.493843 1.556810 1.412417 1.546652 1.601288 1.569697 1.566487 1.562906 1.437954 1.538271 1.468396 1.229354 1.539042 1.139779 1.409696 0.964218 1.453555 1.441330 1.048974 1.755064 1.402895 1.356189 1.239644 1.218018 1.378639 0.970487 1.360368 1.158514 1.375805 1.433881 1.376032 1.185215 1.892026 1.333491 1.429280 1.037559 1.159383 2.262745 1.134633 2.425980 1.340573 1.604021 1.378457 1.751726 1.859438 2.122742 1.073677 1.118473 1.040822 1.651015 1.220447 1.160554 1.285350 1.193931 1.174874 1.077875 1.290250 1.306955 1.543816 1.182076 1.275560 1.198759 0.839987 1.231010 1.598447 1.301457 1.314820 1.531153 1.360382 1.158702 1.601504 1.478792 1.482144 1.325472 1.293097 1.333182 1.445593 1.235584 1.231117 1.428938 1.525479 1.196555 1.127032 1.224393 1.738969 1.402450 1.537957 1.623012 2.055407 1.479777 1.921934 1.478342 1.633141 1.536754 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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 -18.79632 -18.74810 -10.01867 -9.94661 -9.92972 -9.92610 -9.91964 -9.91851 -9.91824 -9.91818 -9.91758 -9.91634 -9.89529 -9.89421 -9.89205 -9.88148 -0.99407 -0.91715 -0.79163 -0.73793 -0.72779 -0.69174 -0.68669 -0.67372 -0.62338 -0.58680 -0.55894 -0.54703 -0.52413 -0.51889 -0.48791 -0.47197 -0.45069 -0.43768 -0.41941 -0.41428 -0.40606 -0.39370 -0.38521 -0.38344 -0.37281 -0.37107 -0.36351 -0.34553 -0.34256 -0.33589 -0.32818 -0.31749 -0.30733 -0.29846 -0.29550 -0.29177 -0.28278 -0.27935 -0.27685 -0.24677 -0.23848 -0.22003 -0.21398 -0.10081 -0.04861 -0.02491 0.03521 0.05969 0.08466 0.08626 0.08928 0.09958 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85925 0.95177 0.90503 0.97571 1.17861 1.25466 0.16949 0.38344 0.46638 1.13253 0.85917 0.97551 0.85518 1.30125 1.04475 1.03006 0.45307 0.21829 0.38947 1.17431 0.81427 0.72431 0.61278 0.85326 0.88085 0.91770 0.04953 0.13260 0.18360 1.17427 0.81422 0.72477 0.61607 0.85927 0.87827 0.93147 0.06042 0.12166 0.20299 1.17431 0.81429 0.72477 0.60748 0.85349 0.87756 0.91853 0.04236 0.14353 0.19599 1.17443 0.81413 0.74760 0.62043 0.70311 0.89979 0.97356 0.01447 0.10628 0.22453 1.17426 0.81436 0.72479 0.68525 0.87324 0.90965 0.91691 0.14823 0.21548 0.23031 1.17462 0.81394 0.80357 0.23601 0.86497 0.84803 0.73701 0.06616 0.05879 0.17038 1.17438 0.81396 0.75919 0.41090 0.91171 0.91712 0.77193 -0.13646 -0.31164 0.21274 1.17435 0.81401 0.75029 0.55497 0.90190 0.93756 0.78415 0.04953 0.13807 0.25296 1.17445 0.81392 0.76257 0.54568 0.92394 0.95743 0.70602 -0.00533 0.15282 0.22197 1.17439 0.81402 0.75308 0.55913 0.93702 0.92053 0.75122 0.12426 0.09592 0.23676 1.17441 0.81403 0.75521 0.55557 0.91932 0.93774 0.74561 0.05637 0.17946 0.24573 1.17442 0.81411 0.75529 0.52973 0.91312 0.94107 0.75040 -0.03464 0.14804 0.24455 1.17441 0.81414 0.75522 0.52989 0.93243 0.92235 0.75134 0.08868 0.02179 0.24257 1.17444 0.81415 0.75808 0.53046 0.93701 0.91535 0.74327 0.12462 -0.00488 0.24041 0.51289 0.29822 0.51302 0.29742 0.51195 0.28006 0.51193 0.27904 0.51397 0.28904 0.51389 0.28962 0.51297 0.26392 0.51223 0.26152 0.51073 0.27889 0.51073 0.27868 0.51121 0.27129 0.51230 0.23967 0.50986 0.23125 0.51709 0.25169 0.51506 0.24808 0.51561 0.25461 0.51557 0.25303 0.51535 0.25164 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 34 O O 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 H H H H -0.276759 -0.259274 -0.343219 -0.383409 -0.352303 -0.278342 -0.692505 0.226524 0.476172 -0.357779 -0.253480 -0.366328 -0.383451 -0.236081 -0.232839 -0.232916 0.188889 0.189555 0.207989 0.209038 0.196993 0.196484 0.223118 0.226256 0.210380 0.210589 0.217495 0.248036 0.258891 0.231219 0.236859 0.229782 0.231406 0.233011 0.00000 3.07458619e-01 -7.86749819e-01 -1.17995211e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7815 -1.9997 -0.0300 2.1472 -71.0371 -96.3671 -99.5904 0.2403 -0.3802 -0.4886 17.9611 -7.3689 -10.5922 0.2403 -0.3802 -0.4886 140.6349 -12.1808 -7.9233 53.3281 1.5902 -4.4427 -4.4270 7.2388 -3.1968 -1.0397 -10743.3602 -724.2435 -139.4917 -36.1253 1.2241 -31.9989 -7.6538 16.8731 -1.5076 -1928.9653 -2054.5181 -147.8721 -7.1744 7.8693 -4.0253 0 -693.8174834 8.477E-9 2.01E-5 13.3536249,-5.4785715,-7.8750534,0.1786815,-0.2826633,-0.3632461 C01 [X(C14H18O2)] 0.3074586 -0.7867498 -0.0117995 @ -0.000025261 0.000085032 0.000001753 -0.000002072 -0.000002438 0.000015319 0.000000318 0.000000838 0.000000198 -0.000036022 0.000030078 -0.000001268 0.000010728 -0.000015732 -0.000011706 0.000075182 -0.000035117 0.000000444 0.000000354 -0.000000828 -0.000008713 -0.000000071 -0.000069328 0.000009508 0.000009919 0.000002891 -0.000008566 -0.000030230 0.000048757 0.000008025 0.000034933 -0.000053021 -0.000032030 -0.000026502 0.000023472 0.000007060 -0.000039535 0.000009794 0.000034407 -0.000026870 -0.000004741 -0.000013676 0.000010546 -0.000006936 -0.000004429 0.000028521 0.000014795 -0.000002191 0.000005699 -0.000004042 0.000005891 0.000005056 -0.000017098 -0.000001378 0.000000726 0.000001466 -0.000005560 -0.000008342 -0.000009784 -0.000009151 -0.000000663 0.000015201 -0.000002026 -0.000004649 0.000001205 -0.000014843 -0.000002784 -0.000007017 0.000007418 -0.000007923 0.000003956 0.000012040 0.000001636 -0.000003996 -0.000006191 -0.000002516 0.000002392 0.000001523 0.000002632 0.000010844 -0.000005843 -0.000000875 0.000000009 0.000000393 0.000007693 0.000002314 0.000024298 0.000016918 -0.000016648 -0.000008005 0.000003911 -0.000006541 0.000014669 0.000000556 0.000000306 -0.000015899 0.000002814 -0.000004364 0.000005805 -0.000003823 0.000004281 0.000002728 200.14859999999993 AuxInfo=1/0/N:7,5,3,16,14,15,4,12,13,11,10,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8;s9s10;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000097841 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:7,5,3,16,14,15,4,12,13,11,10,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8;s9s10;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13433.inp" -scrdir="/scratch/" chk=000097841-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097841 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 16 16 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000083 0.000021 0.020740 0.007370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.559328e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.6419697550 196 456 196 59 59 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 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:7,5,3,16,14,15,4,12,13,11,10,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8;s9s10;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340599 0.000000 3.827887 5.218662 0.000000 2.430182 4.246272 1.546841 0.000000 5.004383 6.665699 1.545814 2.574536 0.000000 1.491298 2.751569 2.546629 1.528491 3.929996 0.000000 6.356729 7.763548 2.574135 3.954833 1.543759 5.120707 0.000000 1.404697 1.259207 4.988905 3.733369 6.290361 2.453528 7.559331 0.000000 4.903425 4.404095 8.728169 7.309314 9.865523 6.266491 11.255623 3.874144 0.000000 2.360807 2.450967 6.185164 4.776423 7.342611 3.741764 8.715963 1.476205 2.543293 0.000000 3.644106 2.936816 7.422876 6.072811 8.646329 4.911635 9.979724 2.471043 1.468987 1.368296 0.000000 5.269398 5.358103 9.042062 7.538797 10.011707 6.736581 11.478204 4.553667 1.426209 3.081008 2.546430 0.000000 6.122949 5.195138 9.910242 8.550195 11.121184 7.394668 12.465952 4.945269 1.424930 3.788568 2.487875 2.447456 0.000000 6.665825 6.715491 10.415806 8.899989 11.338679 8.138739 12.822834 5.955507 2.462763 4.485817 3.827202 1.407742 2.820088 0.000000 7.362894 6.590267 11.181110 9.774876 12.332461 8.694913 13.717199 6.264090 2.468244 5.002657 3.793554 2.828280 1.410369 2.447684 0.000000 7.599980 7.250164 11.413763 9.934762 12.436052 9.026379 13.885850 6.694376 2.851795 5.287921 4.319925 2.450868 2.445740 1.417289 1.413963 0.000000 4.140148 5.183081 1.110154 2.186656 2.178638 2.771711 2.800925 5.136619 8.929880 6.419339 7.577102 9.353909 10.038504 10.739928 11.344449 11.666569 0.000000 4.140940 5.261608 1.109950 2.186315 2.179015 2.790284 2.797201 5.175337 8.957217 6.437960 7.616142 9.348550 10.087898 10.731669 11.384934 11.680848 1.776598 0.000000 2.652415 4.609630 2.186833 1.107152 2.805342 2.161212 4.248654 3.960597 7.280774 4.822135 6.133278 7.402908 8.556094 8.725111 9.725933 9.805518 2.551184 3.102754 0.000000 2.636972 4.670603 2.186469 1.107194 2.823472 2.162120 4.257718 3.989022 7.299580 4.831201 6.163310 7.387636 8.596619 8.707982 9.758041 9.812028 3.102712 2.534944 1.778883 0.000000 5.113897 6.897226 2.177669 2.799371 1.108931 4.211428 2.182334 6.424520 9.843850 7.371253 8.687076 9.911289 11.124291 11.204101 12.293171 12.334149 2.529497 3.092329 2.573516 3.151357 0.000000 5.111507 6.955536 2.178502 2.796226 1.109117 4.222420 2.181890 6.453222 9.864938 7.384033 8.718080 9.901527 11.165623 11.191193 12.326835 12.343163 3.092790 2.534470 3.116422 2.589927 1.774745 0.000000 2.119525 2.749932 2.828644 2.199771 4.275723 1.106537 5.297813 2.738374 6.513563 4.079564 5.127190 7.082672 7.559476 8.480257 8.886070 9.297660 3.139863 2.617320 3.101471 2.542545 4.798134 4.473929 0.000000 2.121570 2.636816 2.843826 2.201313 4.274187 1.106206 5.306242 2.680162 6.471695 4.048355 5.071876 7.075789 7.494093 8.474630 8.830440 9.268550 2.614450 3.191067 2.532710 3.102598 4.444801 4.806110 1.789548 0.000000 6.582727 7.829645 2.839009 4.277081 2.198093 5.281866 1.106432 7.718316 11.466135 8.929509 10.157728 11.750310 12.640857 13.108963 13.916024 14.136149 3.162036 2.608322 4.811618 4.473582 3.108625 2.549628 5.225552 5.537064 0.000000 6.589496 7.784507 2.843726 4.283214 2.198543 5.278963 1.106408 7.699958 11.452774 8.923813 10.136371 11.762466 12.609540 13.123658 13.891056 14.132436 2.617495 3.162519 4.479815 4.825200 2.547043 3.108573 5.513984 5.231421 1.785844 0.000000 7.201449 8.754127 3.537271 4.771668 2.202907 6.060404 1.105431 8.464790 12.068347 9.544508 10.842654 12.195576 13.320389 13.508562 14.535124 14.626681 3.817613 3.812809 4.933206 4.946836 2.531393 2.527054 6.287933 6.290605 1.787045 1.787017 0.000000 2.463459 3.366873 6.177899 4.669784 7.154838 3.954104 8.611141 2.191304 2.870521 1.094323 2.170721 2.869301 4.267619 4.238599 5.290325 5.282906 6.534287 6.521479 4.588195 4.561562 7.102757 7.086469 4.417554 4.422786 8.890381 8.907353 9.346736 0.000000 3.985841 2.572775 7.566770 6.352518 8.904022 5.021624 10.139578 2.620144 2.193146 2.100500 1.100382 3.500463 2.654131 4.655777 4.062972 4.885982 7.611453 7.677216 6.506723 6.560961 9.011208 9.064667 5.109770 5.024260 10.257589 10.216302 11.068613 3.105146 0.000000 4.682512 5.237944 8.334707 6.802108 9.198269 6.173524 10.695368 4.239323 2.188987 2.800713 2.789961 1.095483 3.445047 2.167163 3.923710 3.438957 8.718990 8.689946 6.619033 6.576185 9.066302 9.033168 6.592044 6.611406 11.001879 11.032547 11.357694 2.220280 3.871637 0.000000 6.249495 4.921199 9.922863 8.659433 11.225960 7.378711 12.494967 4.944126 2.179798 4.048094 2.680285 3.440897 1.096936 3.917023 2.176075 3.439456 9.967468 10.039843 8.736479 8.798071 11.282708 11.344154 7.460563 7.371010 12.622839 12.573364 13.405211 4.752401 2.374425 4.352456 0.000000 7.171275 7.511877 10.806584 9.267189 11.608879 8.661835 13.123847 6.636400 3.453148 5.163152 4.714471 2.171619 3.915720 1.095632 3.440188 2.180390 11.194261 11.165767 9.031297 8.993048 11.424942 11.391458 9.052519 9.066573 13.447281 13.478745 13.738551 4.707895 5.626142 2.490527 5.012654 0.000000 8.290309 7.307661 12.084375 10.714984 13.282900 9.569363 14.637788 7.118950 3.457592 5.943500 4.662286 3.923695 2.175008 3.442248 1.095417 2.179966 12.202897 12.256711 10.690008 10.734634 13.261637 13.307765 9.714927 9.646226 14.813368 14.777048 15.483753 6.318657 4.736450 5.019127 2.503868 4.347710 0.000000 8.661700 8.344684 12.464325 10.972553 13.452685 10.099661 14.917001 7.783637 3.947350 6.366940 5.415424 3.442417 3.439665 2.183502 2.181442 1.095558 12.730731 12.741400 10.817726 10.820950 13.328270 13.333759 10.376571 10.350634 15.178595 15.177746 15.635419 6.306967 5.960446 4.340577 4.345852 2.512236 2.514477 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:7,5,3,16,14,15,4,12,13,11,10,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8;s9s10;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0851038 0.1209176 0.1147313 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= 8778 NPrTT= 44346 LenC2= 6932 LenP2D= 22160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.98D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 181 181 181 181 181 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.486842229200 -693.473214997565 0.013627231635 -693.664599704163 -0.191384706598 -693.131320597968 0.533279106195 -693.776237999073 -0.644917401105 -693.813005215713 -0.036767216639 -693.817106330081 -0.004101114368 -693.817339226639 -0.000232896559 -693.817372285791 -0.000033059151 -693.817375896809 -0.000003611018 -693.817478424112 -0.000102527303 -693.817478403859 0.000000020253 -693.817478552739 -0.000000148880 -693.817478606134 -0.000000053395 -693.817478632902 -0.000000026768 -693.817478633520 -0.000000000618 -693.817478633569 -0.000000000050 -693.817478633589 -0.000000000019 -693.817478634 18 6.902249131111e+02 -3.502542021993e+03 1.174857660494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203165. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 7.08D+02 2.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.77D+02 2.59D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 6.11D-01 9.18D-02. 101 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.22D-04 1.35D-03. 59 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 3.94D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 5.07D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 1.01D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 476 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.562 -11.358 150.969 -2.161 -1.524 85.750 482.414 -16.216 308.757 -5.738 -5.088 136.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1478.100S 2017-06-21T20:16:47.000+02:00 -18.79632 -18.74810 -10.01867 -9.94661 -9.92972 -9.92610 -9.91964 -9.91851 -9.91824 -9.91818 -9.91758 -9.91634 -9.89529 -9.89421 -9.89205 -9.88148 -0.99407 -0.91715 -0.79163 -0.73793 -0.72779 -0.69174 -0.68669 -0.67372 -0.62338 -0.58680 -0.55894 -0.54703 -0.52413 -0.51889 -0.48791 -0.47197 -0.45069 -0.43768 -0.41941 -0.41428 -0.40606 -0.39370 -0.38521 -0.38344 -0.37281 -0.37107 -0.36351 -0.34553 -0.34256 -0.33589 -0.32818 -0.31749 -0.30733 -0.29846 -0.29550 -0.29177 -0.28278 -0.27935 -0.27685 -0.24677 -0.23848 -0.22003 -0.21398 -0.10081 -0.04861 -0.02491 0.03521 0.05969 0.08466 0.08626 0.08928 0.09958 0.10197 0.10584 0.11917 0.12497 0.13161 0.13542 0.14589 0.14628 0.15515 0.15915 0.16543 0.17567 0.17733 0.18277 0.18757 0.19441 0.20266 0.20560 0.21422 0.21995 0.23135 0.23986 0.24326 0.25227 0.25371 0.25673 0.26780 0.26973 0.27516 0.27626 0.28340 0.29680 0.30385 0.30565 0.31313 0.31369 0.32944 0.33626 0.33728 0.33777 0.34305 0.35171 0.35917 0.36677 0.37340 0.38145 0.38654 0.40292 0.40480 0.40837 0.42001 0.43061 0.43378 0.44482 0.44750 0.45457 0.47398 0.47745 0.48624 0.49428 0.50047 0.51894 0.52043 0.54730 0.55655 0.57923 0.60288 0.62774 0.65287 0.65854 0.68907 0.72537 0.73076 0.74098 0.77559 0.79837 0.83382 0.84116 0.85798 0.88992 0.89510 0.90350 0.92030 0.94318 0.95430 0.97189 0.97905 0.98647 0.99610 1.00712 1.01607 1.03384 1.07408 1.08152 1.10611 1.11449 1.13226 1.13478 1.14800 1.14939 1.16484 1.17891 1.19813 1.27569 1.28145 1.30331 1.32952 1.41666 1.45923 1.47973 1.66371 1.76597 22.26736 22.43065 22.48461 22.50355 22.54250 22.55990 22.58810 22.61568 22.64345 22.65798 22.66990 22.67897 22.73757 22.76870 41.51939 41.56024 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 34 O O 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 H H H H -0.276759 -0.259276 -0.343212 -0.383391 -0.352291 -0.278350 -0.692514 0.226529 0.476174 -0.357781 -0.253478 -0.366330 -0.383453 -0.236076 -0.232836 -0.232920 0.188886 0.189552 0.207984 0.209034 0.196990 0.196480 0.223116 0.226255 0.210381 0.210590 0.217497 0.248037 0.258890 0.231217 0.236857 0.229781 0.231404 0.233013 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 O O C C C C C C C C C C C C C C -0.276759 -0.259276 0.035225 0.033627 0.041179 0.171022 -0.054047 0.226529 0.476174 -0.109743 0.005412 -0.135113 -0.146596 -0.006296 -0.001432 0.000093 0.00000 3.04454952e-01 -7.88001022e-01 -2.16204023e-03 2.98561981e+02 -1.13576456e+01 1.50968637e+02 -2.16088194e+00 -1.52393851e+00 8.57495461e+01 -3.8604 -3.3281 -0.0008 -0.0005 0.0004 7.8914 18.0347 34.5012 36.7918 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 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|A|A|A 17.9080 34.4774 36.6182 47.2674 77.1647 92.7952 92.8779 110.3357 137.1346 181.7937 186.5261 223.4840 230.6546 251.8594 282.3045 310.6739 390.8875 402.9660 444.7066 491.3166 517.6639 568.9122 615.1984 672.3166 698.7908 706.4293 729.7284 762.2391 775.4772 823.0803 842.1354 848.7590 882.2725 891.1673 917.7492 929.1526 963.6198 970.1322 980.8240 988.9802 997.8325 1016.4965 1021.3772 1026.0886 1069.9049 1077.8560 1083.8717 1124.3792 1127.6620 1149.1846 1174.3577 1191.7272 1202.1028 1217.6617 1251.0182 1255.5444 1280.5484 1291.4588 1297.8872 1302.3711 1318.1567 1336.6488 1354.2540 1373.1480 1387.6811 1390.2245 1440.5664 1466.5138 1466.8956 1474.5587 1477.5779 1483.0567 1485.5321 1490.3917 1582.3317 1601.8811 1613.7881 1646.9781 2957.1258 2969.7089 2973.1834 2988.4630 2996.9063 2997.0531 3023.6779 3042.2888 3068.2429 3072.4056 3073.0848 3099.2869 3124.2917 3129.7801 3141.7571 3152.5864 3159.6301 3167.7783 4.2271 4.7583 1.9852 3.3753 4.3828 2.7429 3.3082 2.3319 2.5009 4.1821 5.1367 2.9313 1.1275 6.9304 3.1568 3.9807 4.0314 2.7601 3.2853 2.8297 4.4767 6.5825 6.4242 4.7903 1.6732 7.2123 1.0686 1.1075 1.9577 5.3479 1.1829 1.2782 2.5188 1.8076 3.3570 1.4700 1.1827 5.2439 1.3887 6.2017 1.3143 1.1994 3.6725 2.2418 2.4294 2.5348 1.6000 3.1853 2.6457 1.4839 1.0668 1.1287 1.4335 1.6211 1.2868 1.2299 1.0924 1.0923 2.0083 1.4589 1.4447 1.2729 1.5687 1.6187 6.2319 1.2325 2.2824 1.0811 1.0680 1.0684 1.0435 1.0867 2.2393 1.0946 5.7047 9.1705 6.9267 5.7319 1.0587 1.0589 1.0366 1.0597 1.0659 1.0890 1.1026 1.1042 1.1033 1.1047 1.0995 1.0899 1.0864 1.0869 1.0916 1.0964 1.0914 1.1015 0.0008 0.0033 0.0016 0.0044 0.0154 0.0139 0.0168 0.0167 0.0277 0.0814 0.1053 0.0863 0.0353 0.2590 0.1482 0.2264 0.3629 0.2641 0.3828 0.4025 0.7068 1.2553 1.4325 1.2757 0.4814 2.1206 0.3353 0.3791 0.6936 2.1346 0.4943 0.5425 1.1552 0.8458 1.6659 0.7477 0.6470 2.9078 0.7871 3.5738 0.7710 0.7302 2.2573 1.3906 1.6385 1.7351 1.1075 2.3726 1.9822 1.1546 0.8668 0.9444 1.2205 1.4162 1.1866 1.1423 1.0554 1.0733 1.9932 1.4580 1.4790 1.3400 1.6951 1.7983 7.0705 1.4035 2.7906 1.3699 1.3540 1.3687 1.3423 1.4082 2.9116 1.4325 8.4155 13.8644 10.6284 9.1606 5.4545 5.5024 5.3991 5.5760 5.6402 5.7631 5.9393 6.0216 6.1195 6.1442 6.1179 6.1680 6.2483 6.2728 6.3482 6.4203 6.4197 6.5127 0.0543 0.3298 0.0092 1.3769 0.0565 0.0612 0.1195 0.8088 0.3429 1.8540 0.5450 3.1706 0.0624 7.0305 1.5969 2.8466 9.8555 0.0298 6.3732 13.4366 1.2129 17.0505 0.1095 5.8297 43.1638 5.5210 11.1654 0.3010 66.2581 9.0259 0.9093 0.3214 11.9706 11.1087 6.7221 0.0386 3.6394 82.5635 0.2381 6.2315 4.9188 43.6108 22.6768 2.0583 78.8957 11.9930 10.2426 441.0504 150.9033 2.7433 3.4594 14.2881 0.6059 35.1312 2.0839 0.0969 0.3414 0.6901 57.5816 80.7465 22.2827 20.4415 0.4975 0.9668 16.6342 10.4437 16.6952 0.0675 0.3672 4.6931 12.4711 0.2579 18.0058 23.4622 9.2343 224.5581 58.4629 159.9849 7.0997 53.8922 37.2328 11.5475 40.4301 12.5467 16.7167 7.1374 4.4139 146.4275 57.3759 2.1256 5.0853 0.3638 11.0739 32.6044 9.4156 28.9212 8 8 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 1 1 1 1 0.00 -0.01 -0.19 0.00 -0.01 -0.05 0.00 0.00 0.02 -0.01 0.00 -0.07 -0.02 0.01 0.11 0.00 -0.01 -0.16 -0.01 0.02 0.24 0.00 -0.01 -0.11 0.00 0.00 0.02 0.00 -0.01 -0.12 0.00 -0.01 -0.01 0.01 -0.01 -0.11 0.00 0.01 0.18 0.01 0.00 -0.07 0.01 0.02 0.22 0.01 0.01 0.10 -0.06 0.00 0.03 0.07 0.01 0.03 -0.08 -0.02 -0.08 0.05 0.01 -0.08 -0.10 0.01 0.10 0.05 0.00 0.10 0.04 0.03 -0.17 -0.03 -0.04 -0.18 0.07 0.01 0.26 -0.08 0.03 0.26 -0.02 0.02 0.30 0.00 -0.01 -0.19 0.00 0.00 0.07 0.00 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