Gaussian 09 GINC-KIMIK2031 CBGUSER 000015981 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:13,11,12,15,17,8,9,14,4,16,6,7,5,10,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s7;s7;s2s3;s8;s9;s11s12;s10;s14;s3;s15s16;s4;s4;s5;s6;s6;s2;s8;s9;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11324.inp" -scrdir="/scratch/" chk=000015981.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 000015981 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 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 5 26 6 10 23 10 16 5 6 18 19 7 20 21 22 8 9 11 24 12 25 14 13 27 13 28 29 15 30 17 31 17 32 33 1.4297 0.9725 1.4427 1.4174 1.0139 1.3515 1.352 1.5387 1.5275 1.0981 1.0984 1.511 1.096 1.097 1.0951 1.3852 1.3851 1.3949 1.0856 1.3948 1.0858 1.3854 1.3948 1.0861 1.3949 1.086 1.086 1.3905 1.0836 1.3906 1.0859 1.3856 1.0849 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 10 10 5 5 5 6 6 18 1 1 1 4 4 7 2 2 2 4 4 21 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12 10 10 15 14 14 17 3 3 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 26 10 23 23 16 6 18 19 18 19 19 4 7 20 7 20 20 4 21 22 21 22 22 8 9 9 11 24 24 12 25 25 3 14 14 13 27 27 13 28 28 12 29 29 15 30 30 17 31 31 17 32 32 16 33 33 107.5571 124.6772 120.0421 115.2627 116.3482 114.7421 109.4837 108.5781 108.9922 109.2635 105.3648 108.9052 107.98 105.7253 113.8361 110.9008 109.1358 110.7682 109.6305 111.2004 107.6917 109.9995 107.4282 119.2995 119.3018 121.3988 119.2964 121.4517 119.2499 119.3049 122.2084 118.4793 118.7107 117.1935 124.0958 120.0043 120.0024 119.9932 120.0003 120.0238 119.9754 119.9953 120.0015 120.0032 117.8738 123.9142 118.212 119.7392 120.1729 120.088 124.0359 115.1763 120.7878 117.9072 121.0068 121.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 26 26 26 10 10 10 23 23 23 6 6 23 23 16 16 10 10 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 1 1 4 4 20 20 5 5 9 9 5 5 8 8 7 7 24 24 7 7 25 25 2 2 3 3 8 8 27 27 9 9 28 28 10 10 30 30 14 14 31 31 3 3 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 4 7 20 4 21 22 4 21 22 3 14 3 14 2 14 17 32 1 7 20 1 7 20 1 7 20 2 21 22 2 21 22 2 21 22 8 9 8 9 8 9 11 24 11 24 12 25 12 25 13 27 13 27 13 28 13 28 15 30 15 30 12 29 12 29 11 29 11 29 17 31 17 31 16 33 16 33 15 33 15 33 59.1103 -176.8172 -60.111 179.9819 61.2747 -57.3733 1.6008 -117.1064 124.2456 179.9947 -0.0024 -1.5549 178.448 179.9962 -0.0069 -0.0024 -179.9983 -176.41 63.058 -60.4692 60.6921 -59.8399 176.6329 -53.8541 -174.3861 62.0867 60.3575 -179.7679 -62.9825 -176.4807 -56.6061 60.1792 -61.8278 58.0468 174.8322 148.9338 -31.0489 -90.0164 90.0009 34.4641 -145.5186 -179.9933 -0.5106 -0.011 179.4718 179.9886 -1.0151 0.0063 179.0026 0.0044 179.9039 -179.4898 0.4096 0.0049 179.7691 -179.0289 0.7353 -179.9869 -0.0812 0.0161 179.9218 0.0066 -179.9716 -179.8928 0.1289 -0.0113 179.9669 -179.7757 0.2026 -0.016 179.985 -179.9272 0.0738 0.0077 -179.9963 -179.9933 0.0027 0.0019 -179.9941 179.9976 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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= 9045 NPrTT= 46158 LenC2= 8119 LenP2D= 26667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.28D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00296 0.00305 0.00373 0.00538 0.01296 0.01464 0.01622 0.02155 0.02157 0.02160 0.02167 0.02172 0.02195 0.02214 0.02225 0.02232 0.02247 0.02249 0.02251 0.02273 0.02289 0.02312 0.02498 0.03448 0.04442 0.04779 0.05233 0.05616 0.06149 0.08047 0.08688 0.09203 0.12434 0.12790 0.15357 0.15710 0.15978 0.15995 0.15998 0.16000 0.16000 0.16002 0.16007 0.16055 0.16661 0.18784 0.20018 0.21131 0.21984 0.22000 0.22024 0.22074 0.22553 0.23062 0.23842 0.24666 0.25334 0.25375 0.28702 0.30166 0.32195 0.33902 0.33924 0.34070 0.34155 0.34329 0.35252 0.35272 0.35275 0.35294 0.35330 0.35338 0.35436 0.35556 0.35708 0.38142 0.39833 0.42388 0.43098 0.43280 0.44817 0.45264 0.45732 0.46364 0.46881 0.47387 0.47888 0.48464 0.50443 0.51877 0.53027 0.54666 RFO step: Lambda=-5.28060652D-08. 1 2 0.00138719 0.00000089 0.00000057 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.79257 1.87256 2.77207 2.62047 1.93255 2.60198 2.57055 2.94344 2.91085 2.08945 2.10178 2.87577 2.09877 2.10256 2.09226 2.67768 2.67763 2.67164 2.07393 2.66935 2.06813 2.70202 2.67208 2.07081 2.67398 2.07135 2.07104 2.65972 2.06618 2.67764 2.07076 2.67152 2.07246 2.06637 1.90078 2.17641 2.08561 1.99580 2.05901 2.00400 1.88472 1.89860 1.90018 1.90397 1.86768 1.90406 1.86990 1.91792 1.96371 1.90345 1.90445 1.94039 1.93738 1.91070 1.90392 1.90146 1.86827 2.09680 2.10411 2.08173 2.10257 2.08834 2.09225 2.09887 2.07479 2.10902 2.00572 2.14450 2.13294 2.09560 2.09069 2.09686 2.09989 2.09072 2.09255 2.08767 2.09727 2.09820 2.06468 2.11286 2.10564 2.09452 2.08809 2.10057 2.16175 2.01384 2.10759 2.05340 2.12399 2.10578 0.96917 3.09944 -1.11684 -2.99128 1.16913 -0.88959 0.40437 -1.71841 2.50606 -3.02528 0.12295 -0.12617 3.02206 -3.12343 0.01157 -0.00208 -3.14129 -3.11854 1.09203 -1.02359 1.04131 -1.03130 3.13626 -0.97983 -3.05244 1.11512 1.13716 -3.00385 -0.96998 -3.03114 -0.88896 1.14491 -0.99866 1.14352 -3.10580 2.58479 -0.59268 -1.60589 1.49983 0.50916 -2.66830 3.09681 -0.05223 -0.00936 3.12477 -3.10180 0.07368 0.00422 -3.10348 0.00568 3.13835 -3.12844 0.00423 0.00461 -3.13016 3.11164 -0.02313 3.12119 -0.02332 -0.01328 3.12539 0.00320 3.13457 -3.12944 0.00193 -0.00833 -3.13969 3.12643 -0.00493 0.00538 -3.13999 -3.13330 0.00452 0.00337 3.13950 -3.13442 0.00171 -0.00531 -3.14150 3.13377 -0.00242 0.00005 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 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 0.00019 0.00000 0.00003 -0.00006 -0.00003 0.00017 -0.00006 0.00003 -0.00012 -0.00003 -0.00002 -0.00015 -0.00003 -0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00009 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00004 0.00001 -0.00002 -0.00004 -0.00003 0.00004 0.00019 -0.00010 -0.00013 -0.00004 -0.00003 0.00020 0.00004 -0.00004 -0.00009 0.00001 -0.00007 0.00004 -0.00003 0.00013 -0.00012 0.00001 -0.00004 0.00013 0.00004 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00007 0.00002 -0.00009 0.00000 0.00003 -0.00004 0.00099 0.00100 0.00112 -0.00024 -0.00033 -0.00030 -0.00126 -0.00134 -0.00132 -0.00088 -0.00086 0.00007 0.00009 -0.00014 -0.00015 0.00003 0.00008 0.00024 0.00025 0.00008 0.00009 0.00011 -0.00006 0.00017 0.00018 0.00001 0.00028 0.00029 0.00038 0.00029 0.00030 0.00039 0.00038 0.00039 0.00048 -0.00115 -0.00122 -0.00122 -0.00129 -0.00114 -0.00121 0.00000 0.00015 0.00007 0.00022 -0.00002 0.00004 -0.00008 -0.00003 0.00001 0.00003 -0.00014 -0.00012 0.00002 0.00001 -0.00003 -0.00005 0.00013 0.00017 0.00015 0.00019 -0.00007 0.00005 -0.00009 0.00003 0.00005 -0.00007 0.00007 -0.00006 -0.00002 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00006 -0.00006 0.00009 0.00009 0.00004 0.00004 0.00007 0.00001 0.00003 0.00008 0.00000 -0.00004 0.00001 0.00000 0.00013 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00005 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00007 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00008 0.00003 -0.00009 -0.00003 0.00003 -0.00018 0.00014 0.00012 -0.00003 0.00002 -0.00008 0.00012 -0.00020 0.00009 -0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00005 -0.00006 -0.00001 0.00013 -0.00015 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00011 -0.00011 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00014 -0.00013 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00005 -0.00004 0.00112 0.00102 0.00099 0.00095 0.00087 0.00090 0.00146 0.00138 0.00140 0.00065 0.00009 0.00016 -0.00040 -0.00030 0.00026 0.00012 -0.00026 0.00039 0.00059 0.00057 0.00044 0.00064 0.00062 0.00040 0.00059 0.00058 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0.00000 -0.00001 0.00014 -0.00013 -0.00004 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00009 -0.00005 0.00004 0.00001 -0.00004 0.00004 0.00010 -0.00014 -0.00004 -0.00003 0.00006 0.00005 0.00004 -0.00008 0.00000 0.00008 -0.00008 0.00212 0.00202 0.00212 0.00071 0.00055 0.00060 0.00020 0.00004 0.00009 -0.00023 -0.00078 0.00023 -0.00032 -0.00044 0.00010 0.00015 -0.00018 0.00063 0.00084 0.00065 0.00053 0.00074 0.00056 0.00056 0.00077 0.00059 0.00020 0.00025 0.00033 0.00026 0.00031 0.00038 0.00025 0.00030 0.00038 -0.00205 -0.00200 -0.00213 -0.00209 -0.00205 -0.00200 0.00006 0.00031 0.00002 0.00027 -0.00009 -0.00007 -0.00004 -0.00003 0.00003 0.00003 -0.00022 -0.00021 0.00001 -0.00004 0.00000 -0.00005 0.00033 0.00034 -0.00026 -0.00024 -0.00007 -0.00005 -0.00007 -0.00005 0.00005 0.00003 0.00009 0.00008 0.00016 0.00012 0.00014 0.00011 0.00007 -0.00001 0.00011 0.00003 -0.00024 -0.00016 0.00011 0.00019 2.79284 1.87257 2.77212 2.62048 1.93252 2.60211 2.57049 2.94347 2.91087 2.08943 2.10175 2.87565 2.09873 2.10254 2.09226 2.67759 2.67766 2.67170 2.07392 2.66932 2.06815 2.70188 2.67204 2.07080 2.67404 2.07134 2.07104 2.65980 2.06617 2.67757 2.07075 2.67159 2.07247 2.06637 1.90066 2.17641 2.08555 1.99596 2.05895 2.00369 1.88482 1.89870 1.90036 1.90403 1.86756 1.90409 1.86972 1.91793 1.96371 1.90343 1.90461 1.94031 1.93736 1.91065 1.90410 1.90144 1.86826 2.09696 2.10391 2.08177 2.10256 2.08835 2.09226 2.09886 2.07493 2.10889 2.00568 2.14453 2.13296 2.09557 2.09074 2.09685 2.09986 2.09081 2.09250 2.08771 2.09728 2.09816 2.06472 2.11296 2.10550 2.09448 2.08806 2.10063 2.16179 2.01388 2.10751 2.05340 2.12407 2.10570 0.97129 3.10147 -1.11472 -2.99057 1.16967 -0.88899 0.40457 -1.71837 2.50615 -3.02551 0.12218 -0.12594 3.02175 -3.12387 0.01167 -0.00193 -3.14147 -3.11791 1.09287 -1.02294 1.04185 -1.03056 3.13682 -0.97926 -3.05167 1.11571 1.13736 -3.00360 -0.96965 -3.03088 -0.88865 1.14529 -0.99841 1.14382 -3.10543 2.58274 -0.59468 -1.60801 1.49775 0.50712 -2.67031 3.09688 -0.05192 -0.00934 3.12505 -3.10189 0.07361 0.00418 -3.10351 0.00571 3.13838 -3.12866 0.00401 0.00461 -3.13020 3.11163 -0.02318 3.12152 -0.02298 -0.01354 3.12515 0.00313 3.13452 -3.12951 0.00188 -0.00828 -3.13966 3.12653 -0.00485 0.00554 -3.13987 -3.13316 0.00462 0.00345 3.13949 -3.13431 0.00174 -0.00555 3.14152 3.13388 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.006393 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437506e-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 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 5 26 6 10 23 10 16 5 6 18 19 7 20 21 22 8 9 11 24 12 25 14 13 27 13 28 29 15 30 17 31 17 32 33 1.4778 0.9909 1.4669 1.3867 1.0227 1.3769 1.3603 1.5576 1.5404 1.1057 1.1122 1.5218 1.1106 1.1126 1.1072 1.417 1.4169 1.4138 1.0975 1.4126 1.0944 1.4298 1.414 1.0958 1.415 1.0961 1.0959 1.4075 1.0934 1.4169 1.0958 1.4137 1.0967 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 10 10 5 5 5 6 6 18 1 1 1 4 4 7 2 2 2 4 4 21 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12 10 10 15 14 14 17 3 3 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 26 10 23 23 16 6 18 19 18 19 19 4 7 20 7 20 20 4 21 22 21 22 22 8 9 9 11 24 24 12 25 25 3 14 14 13 27 27 13 28 28 12 29 29 15 30 30 17 31 31 17 32 32 16 33 33 108.9067 124.6994 119.4965 114.3511 117.9728 114.8205 107.9863 108.7817 108.8724 109.0895 107.0101 109.0947 107.1372 109.8886 112.5125 109.0596 109.1169 111.1761 111.0037 109.4751 109.0868 108.9457 107.0438 120.1377 120.5566 119.2741 120.4684 119.653 119.8773 120.2562 118.8768 120.838 114.9192 122.8711 122.2086 120.0688 119.7879 120.1413 120.315 119.7896 119.8942 119.6144 120.1648 120.2182 118.2973 121.0582 120.6444 120.0069 119.6388 120.3539 123.8591 115.3845 120.7563 117.6511 121.6959 120.6523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 26 26 26 10 10 10 23 23 23 6 6 23 23 16 16 10 10 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 1 1 4 4 20 20 5 5 9 9 5 5 8 8 7 7 24 24 7 7 25 25 2 2 3 3 8 8 27 27 9 9 28 28 10 10 30 30 14 14 31 31 3 3 32 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 4 7 20 4 21 22 4 21 22 3 14 3 14 2 14 17 32 1 7 20 1 7 20 1 7 20 2 21 22 2 21 22 2 21 22 8 9 8 9 8 9 11 24 11 24 12 25 12 25 13 27 13 27 13 28 13 28 15 30 15 30 12 29 12 29 11 29 11 29 17 31 17 31 16 33 16 33 15 33 15 55.5292 177.5851 -63.9903 -171.3878 66.9861 -50.9696 23.1685 -98.4576 143.5867 -173.3358 7.0448 -7.2293 173.1513 -178.9595 0.6627 -0.1192 -179.9824 -178.6794 62.5687 -58.6475 59.6628 -59.0891 179.6947 -56.14 -174.8919 63.8918 65.1544 -172.108 -55.576 -173.6713 -50.9336 65.5983 -57.219 65.5187 -177.9494 148.0974 -33.9582 -92.0105 85.934 29.1729 -152.8826 177.4344 -2.9928 -0.5364 179.0364 -177.7201 4.2218 0.242 -177.8161 0.3252 179.814 -179.2466 0.2421 0.264 -179.345 178.2836 -1.3254 178.8312 -1.3363 -0.7609 179.0716 0.1834 179.5975 -179.3036 0.1106 -0.4772 -179.8911 179.1314 -0.2824 0.3083 -179.908 -179.525 0.2588 0.1932 179.8801 -179.589 0.0979 -0.3045 180.0052 179.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:13,11,12,15,17,8,9,14,4,16,6,7,5,10,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s7;s7;s2s3;s8;s9;s11s12;s10;s14;s3;s15s16;s4;s4;s5;s6;s6;s2;s8;s9;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.284923 0.000000 6.349794 2.382411 0.000000 2.416052 2.444880 4.807968 0.000000 1.429697 3.017730 5.117224 1.538735 0.000000 3.804658 1.442737 3.736680 1.527457 2.582292 0.000000 2.379237 3.713654 5.656010 2.555374 1.510982 3.142257 0.000000 3.611160 3.600511 5.098733 3.367665 2.500055 3.356880 1.385176 0.000000 2.722459 4.970804 7.005601 3.367536 2.500058 4.152417 1.385144 2.415896 0.000000 5.666309 1.417404 1.351455 3.810053 4.352905 2.533273 4.819340 4.364566 6.093312 0.000000 4.724754 4.820109 6.107457 4.596558 3.781834 4.491442 2.399037 1.394895 2.789594 5.380007 0.000000 4.085842 5.914267 7.770598 4.596452 3.781800 5.113424 2.399027 2.789708 1.394794 6.857370 2.415899 0.000000 4.914345 5.851577 7.381972 5.101150 4.281189 5.254744 2.770207 2.416027 2.415928 6.552205 1.394832 1.394874 0.000000 6.475129 2.392341 2.417656 4.373607 5.116351 2.871759 5.337926 4.807781 6.468268 1.385435 5.585610 7.065635 6.678541 0.000000 7.818529 3.660537 2.795284 5.760485 6.444917 4.262236 6.590274 5.896790 7.725254 2.377853 6.516709 8.208256 7.666070 1.390485 0.000000 7.669711 3.599307 1.351991 6.043819 6.397681 4.829838 6.802006 6.090611 8.131078 2.296994 6.925911 8.774228 8.240979 2.728903 2.378495 0.000000 8.360866 4.145314 2.417609 6.494300 7.013939 5.094324 7.254004 6.481611 8.496515 2.728064 7.149790 9.016612 8.412075 2.405298 1.390576 1.385606 0.000000 2.671846 3.381810 5.763702 1.098087 2.168096 2.151889 2.805793 3.795023 3.174300 4.654590 4.824426 4.353060 5.054585 4.976364 6.359704 6.938230 7.244617 0.000000 2.604552 2.709422 4.910620 1.098417 2.156663 2.155618 3.479229 4.317288 4.259825 4.067300 5.609352 5.565215 6.134453 4.778737 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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 1.13229 0.85948 0.94166 0.91731 1.12716 0.99167 1.34579 0.39938 0.20759 0.52491 1.15907 0.83121 0.81194 0.73324 1.00533 1.11782 1.00678 0.19632 0.36272 0.15807 1.15966 0.83043 0.88222 0.71956 0.93487 0.96733 1.05536 0.00933 0.27127 0.21274 1.17426 0.81408 0.72526 0.63888 0.89036 0.89184 0.89890 0.15292 0.18250 0.15607 1.17436 0.81399 0.74175 0.59781 0.81956 0.83564 0.92680 0.08881 0.07420 0.14321 1.17424 0.81427 0.73014 0.62911 0.86156 0.95107 0.85474 0.08483 0.17775 0.10196 1.17432 0.81390 0.75884 0.35484 0.90666 0.91181 0.80664 -0.14534 -0.17719 0.11965 1.17432 0.81400 0.75182 0.53503 0.92032 0.92769 0.79970 0.22672 0.04754 0.24257 1.17433 0.81399 0.75196 0.53721 0.90439 0.94942 0.78803 0.11708 0.13790 0.22269 1.17438 0.81420 0.77770 0.21812 0.83486 0.83060 0.90621 -0.01604 0.15260 0.15306 1.17438 0.81411 0.75552 0.50885 0.90087 0.93873 0.78679 0.03877 0.11718 0.21154 1.17438 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29.5626 -17.9917 4.5300 -1102.5969 -999.3542 -291.4445 14.0088 -22.6154 -28.2766 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 0 212.16259999999988 AuxInfo=1/0/N:13,11,12,15,17,8,9,14,4,16,6,7,5,10,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s7;s7;s2s3;s8;s9;s11s12;s10;s14;s3;s15s16;s4;s4;s5;s6;s6;s2;s8;s9;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419419 0.000000 6.430599 2.329755 0.000000 2.473027 2.481332 4.784548 0.000000 1.477766 3.108912 5.155490 1.557600 0.000000 3.877072 1.466914 3.722381 1.540356 2.610195 0.000000 2.413493 3.814756 5.745190 2.560685 1.521794 3.144317 0.000000 3.681821 3.750294 5.260144 3.420891 2.547343 3.401623 1.416967 0.000000 2.791793 5.064211 7.097883 3.371578 2.552656 4.131723 1.416941 2.445212 0.000000 5.727645 1.386692 1.376907 3.809531 4.351952 2.527989 4.796421 4.360200 6.064385 0.000000 4.818560 4.954141 6.288568 4.643436 3.849537 4.508931 2.457259 1.413773 2.826785 5.352930 0.000000 4.174360 6.010452 7.890253 4.606779 3.850327 5.083164 2.453576 2.821614 1.412558 6.813706 2.445225 0.000000 5.019645 5.968052 7.542731 5.134142 4.361879 5.243837 2.840747 2.449776 2.452623 6.511791 1.414004 1.415010 0.000000 6.561066 2.473795 2.457449 4.495296 5.119239 3.001463 5.214903 4.594532 6.330355 1.429847 5.271077 6.838827 6.375229 0.000000 7.890181 3.728137 2.831963 5.889384 6.437442 4.405310 6.464650 5.669103 7.588587 2.435858 6.176949 7.976840 7.343632 1.407462 0.000000 7.732358 3.577968 1.360274 6.057071 6.414537 4.866051 6.847101 6.171672 8.185896 2.345903 7.018378 8.842061 8.328026 2.777108 2.421894 0.000000 8.429996 4.178504 2.447808 6.580524 7.020158 5.201166 7.212931 6.399145 8.457737 2.794085 7.016341 8.934894 8.289198 2.446096 1.416944 1.413710 0.000000 2.692320 3.421289 5.749997 1.105691 2.170778 2.167270 2.778880 3.820781 3.116924 4.662616 4.835215 4.301011 5.035886 5.120915 6.527799 6.974482 7.366663 0.000000 2.678817 2.709852 4.833503 1.112215 2.186017 2.174927 3.503692 4.383887 4.296946 4.074102 5.675562 5.608031 6.194806 4.972230 6.321843 6.160763 6.852126 1.782999 0.000000 2.129308 2.781910 4.477658 2.188472 1.110623 2.849251 2.157863 2.664842 3.414662 3.919350 4.061866 4.585777 4.848618 4.886092 6.100962 5.732083 6.482127 3.087251 2.535514 0.000000 4.645778 2.135365 4.117458 2.175199 3.548588 1.112628 4.089491 4.403188 4.882143 2.915882 5.386995 5.786821 6.008419 3.147001 4.489030 5.156967 5.368720 2.435057 2.537292 3.881976 0.000000 4.177087 2.112025 4.096549 2.169323 2.818268 1.107179 2.768716 2.740843 3.678418 2.789894 3.626965 4.379971 4.360595 2.834547 4.200307 5.078037 5.180321 2.526297 3.086260 3.144574 1.784915 0.000000 4.210900 1.022661 2.413294 2.624819 3.102827 2.162160 4.124013 4.222192 5.403127 2.034258 5.539623 6.484250 6.546003 3.348314 4.468981 3.770211 4.656452 3.678679 2.482622 2.566646 2.785041 2.975049 0.000000 4.042272 3.137527 4.309867 3.514260 2.748615 3.224163 2.179677 1.097475 3.439762 3.566518 2.179226 3.919024 3.443127 3.940230 4.929111 5.183063 5.497045 4.176686 4.337342 2.445130 4.278774 2.709952 3.571048 0.000000 2.450319 5.510121 7.669124 3.424220 2.743074 4.490219 2.168689 3.431361 1.094408 6.650484 3.920789 2.185854 3.448773 7.015716 8.337307 8.839464 9.192464 2.963488 4.173477 3.735698 5.122875 4.249014 5.731242 4.335888 0.000000 0.990917 4.466911 6.402243 2.609986 2.028469 4.061877 3.281451 4.474623 3.747881 5.819390 5.699127 5.145009 5.979684 6.789683 8.113795 7.744771 8.555960 2.927512 2.382666 2.418428 4.723140 4.593807 4.067935 4.669752 3.327452 0.000000 5.784121 5.328117 6.292807 5.458690 4.722810 5.088064 3.447250 2.176901 3.922580 5.457152 1.095826 3.440492 2.180908 5.226853 5.909487 6.828662 6.697756 5.742579 6.466346 4.756547 5.944560 4.161123 5.959997 2.504874 5.016480 6.623777 0.000000 4.815089 7.001959 8.945796 5.407099 4.727014 5.977058 3.444698 3.917667 2.176060 7.837462 3.438914 1.096110 2.179393 7.817728 8.958673 9.904912 9.965810 4.933689 6.364842 5.541608 6.582820 5.297944 7.467694 5.015031 2.518251 5.764493 4.347420 0.000000 6.080879 6.933864 8.393194 6.190745 5.457791 6.215116 3.936689 3.443642 3.445813 7.363906 2.181260 2.182739 1.095948 7.083779 7.935060 9.075775 8.916229 6.040948 7.264338 5.924105 6.922443 5.265831 7.559721 4.349026 4.356419 7.050116 2.514957 2.512903 0.000000 6.357122 2.756115 3.443501 4.212181 4.934760 2.706644 4.850616 4.310471 5.791091 2.202961 4.851785 6.206804 5.790727 1.093377 2.178345 3.870245 3.441782 4.626856 4.846733 4.937262 2.723888 2.276925 3.754270 3.902513 6.469038 6.674768 4.897121 7.117753 6.460788 0.000000 8.638687 4.633214 3.927752 6.597290 7.174988 5.082785 7.034698 6.178695 8.041506 3.434004 6.475378 8.273958 7.555836 2.169596 1.095798 3.424965 2.185811 7.111635 7.117660 6.940028 5.065454 4.718198 5.453074 5.551799 8.827842 8.928953 6.118462 9.199973 8.023965 2.506701 0.000000 8.372389 4.410938 2.081381 6.859275 7.132614 5.784372 7.652733 6.987057 9.028379 3.316940 7.863678 9.722566 9.206164 3.873097 3.428896 1.096699 2.187932 7.831299 6.853283 6.344490 6.097935 6.070422 4.398285 5.949585 9.660685 8.313003 7.645044 10.799232 9.959857 4.965905 4.352838 0.000000 9.499910 5.270214 3.425477 7.672339 8.087470 6.282763 8.229888 7.341354 9.463786 3.886903 7.857211 9.870498 9.140089 3.447306 2.198079 2.184148 1.093476 8.447904 7.940519 7.524865 6.415020 6.220698 5.718200 6.431432 10.231174 9.630647 7.431379 10.896265 9.695183 4.361796 2.545264 2.532033 0.000000 0.8173580 0.2377392 0.2012410 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 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 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= 9045 NPrTT= 46158 LenC2= 8116 LenP2D= 26605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.542963650957 -726.631887436557 -0.088923785600 -726.807627895303 -0.175740458746 -726.816518364798 -0.008890469495 -726.824503831285 -0.007985466487 -726.825583829840 -0.001079998555 -726.825607746394 -0.000023916554 -726.825614107196 -0.000006360802 -726.825574871135 0.000039236061 -726.825575151481 -0.000000280346 -726.825575160636 -0.000000009155 -726.825575402853 -0.000000242216 -726.825575412216 -0.000000009363 -726.825575412531 -0.000000000315 -726.825575412602 -0.000000000071 -726.825575412593 0.000000000009 -726.825575413 16 7.242017984328e+02 -3.939814808283e+03 1.364948593029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44849187e-01 -1.21998528e-01 8.45522571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 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 0.028613741 -0.007871816 0.000491992 -0.027345510 0.009483438 -0.020335719 0.002543823 -0.006735609 -0.010482854 -0.001717800 0.002819766 0.002214008 -0.007307783 0.007576715 0.000163157 0.000960350 -0.006452195 0.003013623 -0.012785082 -0.029040348 -0.003648393 -0.008763097 0.012565695 -0.005599509 0.017442168 -0.000177382 0.011827676 0.047450399 -0.028857448 0.000501578 -0.006244002 0.010739820 -0.002907882 0.009423947 0.001739941 0.004658414 0.005776341 0.012643988 0.001322070 -0.010956539 0.019317152 0.026336675 0.000204544 0.006958087 0.014369925 -0.000960961 -0.007952700 -0.017480489 -0.016200165 0.010192742 0.000662369 0.004898891 0.002441305 0.002680011 -0.004370055 -0.007510892 -0.002484810 -0.012232362 0.006172564 -0.005063782 -0.003544073 -0.001534762 0.009808114 0.003468262 0.008305374 0.001762706 0.000522730 -0.003287550 -0.004926001 -0.006509395 -0.002931792 -0.002896211 -0.000664982 -0.007586621 -0.002207912 -0.002021948 -0.016816710 -0.002415309 -0.003232738 0.005520414 -0.002061386 0.006310487 0.000609450 0.002489432 0.002904213 0.006323567 0.000435144 0.006096173 -0.002483576 0.002435927 -0.001248737 0.003469966 0.005639592 -0.004586303 -0.000471933 -0.006715991 -0.005924537 0.002831348 -0.001586167 0.047450399 0.010665355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.841164749189 -726.841180504692 -0.000015755503 -726.841180259379 0.000000245312 -726.841180653564 -0.000000394185 -726.841180661232 -0.000000007668 -726.841180667507 -0.000000006275 -726.841180667669 -0.000000000162 -726.841180667674 -0.000000000005 -726.841180667691 -0.000000000017 -726.841180668 9 7.231420280881e+02 -3.914292842315e+03 1.352862590212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765246 -14.014995 -13.986870 -9.972032 -9.962304 -9.942551 -9.929947 -9.917261 -9.916041 -9.912709 -9.906372 -9.905233 -9.904641 -9.904175 -9.903859 -9.899984 -9.899786 -0.933451 -0.884988 -0.827479 -0.776041 -0.726645 -0.721513 -0.687575 -0.671684 -0.662717 -0.618741 -0.578166 -0.563065 -0.547088 -0.545798 -0.517164 -0.486861 -0.464615 -0.458278 -0.451649 -0.432473 -0.424182 -0.409267 -0.401477 -0.395496 -0.387071 -0.379296 -0.371358 -0.369239 -0.352957 -0.347291 -0.339672 -0.333238 -0.322248 -0.316775 -0.302663 -0.296716 -0.280670 -0.269044 -0.247122 -0.230142 -0.223534 -0.216484 -0.203485 -0.178648 -0.050927 -0.038121 -0.035941 -0.024860 0.034588 0.063192 0.084726 0.089061 0.093349 0.096501 0.103592 0.113663 0.120073 0.124765 0.131334 0.134636 0.138367 0.144189 0.145810 0.149997 0.164509 0.170633 0.173451 0.184540 0.190403 0.197643 0.200228 0.208425 0.221482 0.232451 0.241154 0.244842 0.253341 0.267450 0.269244 0.275598 0.278822 0.288404 0.296348 0.308707 0.311497 0.324800 0.334582 0.337111 0.345637 0.348525 0.354292 0.358849 0.364740 0.370015 0.372060 0.376174 0.383821 0.391024 0.393469 0.402210 0.403945 0.408687 0.417878 0.425638 0.427871 0.434337 0.445605 0.447421 0.453171 0.482892 0.494283 0.508517 0.521756 0.528844 0.541859 0.564381 0.577876 0.586095 0.603487 0.610576 0.621703 0.630100 0.630247 0.646971 0.649116 0.667482 0.671133 0.678531 0.705402 0.727783 0.731993 0.759246 0.787305 0.805707 0.821684 0.882094 0.894881 0.898526 0.914188 0.916220 0.925313 0.932535 0.956482 0.963203 0.973545 1.016741 1.020297 1.036174 1.058677 1.082680 1.099254 1.114716 1.120817 1.139747 1.167350 1.183687 1.208972 1.214748 1.237063 1.302636 1.322444 1.332111 1.377249 1.388441 1.478134 1.497618 1.575179 1.727996 22.313413 22.321395 22.496918 22.513052 22.546539 22.551693 22.561635 22.618734 22.631424 22.643306 22.667169 22.687411 22.734779 22.782790 31.502009 31.579761 41.518424 29.118231 22.045385 22.046349 15.957427 15.959709 15.958819 15.956263 15.956238 15.956435 15.954605 15.955113 15.955914 15.956042 15.956075 15.954792 15.954657 15.955630 2.508811 1.836464 1.853961 1.510966 1.555292 1.687300 1.650568 1.607322 1.680232 1.612910 1.480325 1.592657 1.533180 1.431001 1.502056 1.293042 1.280965 1.350271 1.246162 1.153581 1.205583 1.410406 1.412940 1.304546 1.471415 1.270431 1.375615 1.203745 1.243975 1.367287 1.249830 1.242911 1.391222 1.047462 1.589476 1.433766 1.894612 1.258149 1.298005 1.865837 1.181547 1.485062 1.830970 1.571473 1.548662 1.445934 1.375487 1.579672 1.452340 1.380401 1.349601 1.491151 1.213855 1.642058 1.337592 1.564343 1.201875 1.633823 1.236010 1.202383 1.244379 1.340531 1.275494 1.368088 1.311033 1.428528 1.382158 1.664345 1.260670 1.212071 1.525547 1.516106 1.261862 1.138230 1.273305 1.258510 1.416656 1.480692 1.453117 1.264137 1.327001 1.368086 1.164032 1.490137 1.585626 1.749910 1.687143 1.569502 1.453555 1.646276 1.766400 1.829452 1.761127 2.144124 1.710204 1.759015 1.869473 1.749382 1.742541 1.728590 1.830914 1.924922 1.902033 1.979641 1.862874 2.048101 2.099172 2.061100 2.303067 2.549936 1.866212 1.891855 2.178441 2.124837 1.986986 2.259569 2.508042 2.303501 2.598919 1.999310 2.113431 2.408616 2.687905 2.368020 2.063995 2.269293 2.031686 2.121196 2.374995 2.414432 2.766162 2.355499 2.627749 2.647580 2.750753 2.890805 2.882655 2.922020 3.058338 2.952168 2.851668 2.893725 2.784723 2.896321 2.995680 2.892747 2.869096 3.001237 3.031557 2.704763 2.597281 2.718180 2.578594 2.687269 2.776232 2.707319 2.703185 2.660735 2.733215 2.893638 2.768172 2.863250 3.424102 2.766636 3.135334 2.996599 4.054479 4.816413 57.407939 57.408516 57.408659 57.414955 57.400350 57.404508 57.406019 57.401576 57.390366 57.376202 57.393927 57.397027 57.385060 57.382372 80.069546 80.071572 105.848461 7.231420280881D+02 PT2707.900S 2017-04-21T18:43:38.000+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 N N 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 -0.447236 -0.382499 -0.042787 -0.525060 -0.216131 -0.379663 0.475874 -0.439730 -0.397000 0.154311 -0.246725 -0.230980 -0.245710 -0.297617 -0.209917 -0.349725 -0.200200 0.246009 0.207725 0.211379 0.230074 0.243498 0.298880 0.265440 0.272432 0.340238 0.233237 0.230250 0.232154 0.257553 0.236547 0.240148 0.235230 0.00000 -9.94255 -9.92995 -9.91726 -9.91604 -9.91271 -9.90637 -9.90523 -9.90464 -9.90418 -9.90386 -9.89998 -9.89979 -0.93345 -0.88499 -0.82748 -0.77604 -0.72665 -0.72151 -0.68757 -0.67168 -0.66272 -0.61874 -0.57817 -0.56307 -0.54709 -0.54580 -0.51716 -0.48686 -0.46461 -0.45828 -0.45165 -0.43247 -0.42418 -0.40927 -0.40148 -0.39550 -0.38707 -0.37930 -0.37136 -0.36924 -0.35296 -0.34729 -0.33967 -0.33324 -0.32225 -0.31678 -0.30266 -0.29672 -0.28067 -0.26904 -0.24712 -0.23014 -0.22353 -0.21648 -0.20349 -0.17865 -0.05093 -0.03812 -0.03594 -0.02486 0.03459 0.06319 0.08473 0.08906 0.09335 0.09650 0.10359 0.11366 0.12007 0.12477 0.13133 0.13464 0.13837 0.14419 0.14581 0.15000 0.16451 0.17063 0.17345 0.18454 0.19040 0.19764 0.20023 0.20843 0.22148 0.23245 0.24115 0.24484 0.25334 0.26745 0.26924 0.27560 0.27882 0.28840 0.29635 0.30871 0.31150 0.32480 0.33458 0.33711 0.34564 0.34852 0.35429 0.35885 0.36474 0.37002 0.37206 0.37617 0.38382 0.39102 0.39347 0.40221 0.40395 0.40869 0.41788 0.42564 0.42787 0.43434 0.44561 0.44742 0.45317 0.48289 0.49428 0.50852 0.52176 0.52884 0.54186 0.56438 0.57788 0.58610 0.60349 0.61058 0.62170 0.63010 0.63025 0.64697 0.64912 0.66748 0.67113 0.67853 0.70540 0.72778 0.73199 0.75925 0.78730 0.80571 0.82168 0.88209 0.89488 0.89853 0.91419 0.91622 0.92531 0.93253 0.95648 0.96320 0.97354 1.01674 1.02030 1.03617 1.05868 1.08268 1.09925 1.11472 1.12082 1.13975 1.16735 1.18369 1.20897 1.21475 1.23706 1.30264 1.32244 1.33211 1.37725 1.38844 1.47813 1.49762 1.57518 1.72800 22.31341 22.32139 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85943 0.94462 0.93232 1.10695 0.98444 1.34010 0.41068 0.22247 0.52936 1.15909 0.83118 0.81605 0.72992 1.01686 1.05313 1.05428 0.18461 0.27729 0.24663 1.15971 0.83041 0.88230 0.73481 0.91708 1.03257 0.98914 0.00845 0.30258 0.22572 1.17431 0.81412 0.72495 0.64580 0.88630 0.88204 0.88990 0.16263 0.17454 0.15310 1.17444 0.81401 0.73931 0.62026 0.80866 0.82308 0.91313 0.08008 0.06628 0.15458 1.17429 0.81429 0.72821 0.64263 0.83387 0.94928 0.85753 0.07793 0.16961 0.11698 1.17439 0.81396 0.75725 0.39501 0.89153 0.90068 0.79589 -0.12972 -0.17683 0.11715 1.17439 0.81404 0.75139 0.55606 0.90384 0.91456 0.79615 0.21886 0.04778 0.25145 1.17439 0.81403 0.75214 0.55815 0.89082 0.94323 0.77792 0.12296 0.13579 0.21450 1.17442 0.81423 0.77779 0.25008 0.83165 0.85427 0.86348 -0.02338 0.14320 0.14338 1.17442 0.81415 0.75530 0.52201 0.88787 0.93007 0.78562 0.05046 0.11105 0.20222 1.17442 0.81414 0.75516 0.52443 0.90350 0.91332 0.78613 0.16947 -0.04742 0.23108 1.17442 0.81417 0.75536 0.53351 0.88403 0.93273 0.78468 0.05293 0.10935 0.19960 1.17431 0.81423 0.74849 0.49523 0.90403 0.85764 0.87890 0.11636 0.10603 0.20441 1.17445 0.81413 0.75934 0.51903 0.87486 0.85535 0.86082 0.03262 0.17298 0.12354 1.17445 0.81420 0.76912 0.49333 0.85512 0.83788 0.88194 0.14842 0.17679 0.18514 1.17435 0.81424 0.75017 0.51108 0.89933 0.86681 0.86052 0.15522 0.12810 0.04786 0.50993 0.24638 0.51244 0.29002 0.51677 0.26672 0.51345 0.26006 0.51257 0.25062 0.49227 0.20329 0.51462 0.23244 0.51232 0.21990 0.49004 0.17334 0.51604 0.25566 0.51616 0.25976 0.51601 0.25657 0.51553 0.24743 0.51579 0.25391 0.51707 0.25061 0.51395 0.25783 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 N N 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 -0.462731 -0.369022 -0.082753 -0.507695 -0.193840 -0.364619 0.460697 -0.428511 -0.383922 0.170876 -0.233163 -0.224230 -0.240794 -0.299631 -0.187129 -0.336379 -0.207680 0.243689 0.197537 0.216519 0.226487 0.236817 0.304445 0.252943 0.267778 0.336629 0.228306 0.224076 0.227421 0.237037 0.230301 0.232322 0.228216 0.00000 -1.16108762e-01 -1.43927043e-01 8.17915682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2951 -0.3658 2.0789 2.1314 -106.1556 -87.3808 -102.1082 -4.2370 3.7087 1.1935 -7.6074 11.1674 -3.5600 -4.2370 3.7087 1.1935 -28.2389 -15.5114 -4.3960 16.3895 55.2102 19.7412 -8.1542 0.6370 -4.8177 -1.8825 -5168.2705 -1198.2633 -452.4202 -43.3614 187.3720 -9.1081 7.1565 -28.6402 -39.5056 -1096.0358 -1006.2137 -306.9526 7.4763 -31.8084 -16.9710 0 -726.8411807 3.277E-9 2.319E-5 -5.6559019,8.3026918,-2.6467899,-3.1501376,2.7573353,0.8873228 C01 [X(C14H16N2O1)] -0.1161088 -0.143927 0.8179157 @ 0.000056678 -0.000013312 -0.000014541 -0.000008782 -0.000032914 -0.000018255 -0.000003144 0.000001480 -0.000001516 0.000034715 -0.000022176 -0.000010778 -0.000062319 0.000028344 -0.000000735 -0.000008695 0.000015007 0.000002565 -0.000040890 0.000048214 -0.000018439 0.000024078 -0.000052871 -0.000020797 -0.000024233 -0.000036118 -0.000002777 -0.000019711 0.000083964 0.000010722 0.000014338 0.000027801 0.000014004 0.000033482 -0.000034388 0.000013394 -0.000024299 0.000008634 -0.000007334 0.000060048 -0.000083795 -0.000022909 -0.000041858 0.000033778 0.000003135 -0.000001260 -0.000023237 -0.000000048 0.000014817 0.000026905 0.000030422 -0.000008258 -0.000014093 -0.000001018 0.000001146 -0.000000956 0.000008958 -0.000007823 -0.000002529 0.000007670 -0.000006519 0.000001339 -0.000002608 0.000004772 -0.000004676 -0.000000062 0.000006544 0.000007563 0.000001949 -0.000003279 0.000004897 0.000012012 0.000017299 0.000000832 0.000006878 -0.000013308 0.000002227 -0.000019819 0.000005917 0.000000340 0.000007566 -0.000000018 -0.000000051 0.000001961 0.000009539 -0.000004289 0.000003956 -0.000013651 0.000013836 0.000009832 0.000008572 -0.000000284 0.000008033 -0.000002382 0.000015832 -0.000000704 -0.000001517 0.000004694 -0.000000718 212.16259999999988 AuxInfo=1/0/N:13,11,12,15,17,8,9,14,4,16,6,7,5,10,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s7;s7;s2s3;s8;s9;s11s12;s10;s14;s3;s15s16;s4;s4;s5;s6;s6;s2;s8;s9;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000015981 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:13,11,12,15,17,8,9,14,4,16,6,7,5,10,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s7;s7;s2s3;s8;s9;s11s12;s10;s14;s3;s15s16;s4;s4;s5;s6;s6;s2;s8;s9;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12013.inp" -scrdir="/scratch/" chk=000015981-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 000015981 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 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000215 0.000066 0.074362 0.030171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.595870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.4470220382 202 472 202 61 61 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 0 212.16259999999988 AuxInfo=1/0/N:13,11,12,15,17,8,9,14,4,16,6,7,5,10,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s7;s7;s2s3;s8;s9;s11s12;s10;s14;s3;s15s16;s4;s4;s5;s6;s6;s2;s8;s9;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419420 0.000000 6.430600 2.329755 0.000000 2.473028 2.481332 4.784547 0.000000 1.477766 3.108912 5.155490 1.557600 0.000000 3.877072 1.466915 3.722381 1.540356 2.610195 0.000000 2.413493 3.814756 5.745190 2.560686 1.521794 3.144317 0.000000 3.681821 3.750294 5.260144 3.420892 2.547343 3.401623 1.416967 0.000000 2.791793 5.064211 7.097884 3.371579 2.552656 4.131723 1.416941 2.445212 0.000000 5.727645 1.386692 1.376907 3.809531 4.351952 2.527989 4.796420 4.360201 6.064386 0.000000 4.818560 4.954141 6.288568 4.643436 3.849538 4.508931 2.457259 1.413773 2.826785 5.352930 0.000000 4.174360 6.010452 7.890254 4.606779 3.850327 5.083164 2.453576 2.821614 1.412558 6.813706 2.445225 0.000000 5.019645 5.968052 7.542732 5.134143 4.361880 5.243837 2.840748 2.449776 2.452624 6.511791 1.414004 1.415010 0.000000 6.561067 2.473795 2.457448 4.495296 5.119239 3.001463 5.214903 4.594533 6.330355 1.429847 5.271078 6.838827 6.375229 0.000000 7.890182 3.728137 2.831963 5.889384 6.437442 4.405310 6.464650 5.669103 7.588587 2.435858 6.176949 7.976840 7.343632 1.407462 0.000000 7.732358 3.577968 1.360274 6.057070 6.414537 4.866051 6.847101 6.171672 8.185896 2.345904 7.018378 8.842061 8.328026 2.777108 2.421894 0.000000 8.429996 4.178504 2.447808 6.580524 7.020158 5.201166 7.212931 6.399145 8.457738 2.794085 7.016341 8.934894 8.289198 2.446095 1.416943 1.413711 0.000000 2.692321 3.421289 5.749997 1.105692 2.170778 2.167270 2.778880 3.820781 3.116924 4.662616 4.835215 4.301010 5.035886 5.120915 6.527799 6.974482 7.366663 0.000000 2.678818 2.709852 4.833503 1.112214 2.186017 2.174927 3.503692 4.383888 4.296946 4.074102 5.675562 5.608031 6.194806 4.972230 6.321843 6.160762 6.852126 1.783000 0.000000 2.129308 2.781910 4.477659 2.188471 1.110623 2.849251 2.157863 2.664842 3.414662 3.919351 4.061866 4.585777 4.848618 4.886092 6.100963 5.732083 6.482127 3.087251 2.535515 0.000000 4.645779 2.135365 4.117458 2.175200 3.548588 1.112628 4.089491 4.403189 4.882144 2.915882 5.386995 5.786821 6.008419 3.147001 4.489030 5.156967 5.368720 2.435058 2.537292 3.881977 0.000000 4.177088 2.112024 4.096549 2.169323 2.818268 1.107178 2.768715 2.740843 3.678419 2.789894 3.626965 4.379971 4.360595 2.834547 4.200307 5.078037 5.180321 2.526297 3.086259 3.144573 1.784915 0.000000 4.210901 1.022661 2.413294 2.624819 3.102828 2.162160 4.124013 4.222192 5.403128 2.034258 5.539623 6.484250 6.546004 3.348314 4.468981 3.770211 4.656452 3.678679 2.482622 2.566647 2.785042 2.975049 0.000000 4.042272 3.137527 4.309868 3.514260 2.748616 3.224163 2.179676 1.097475 3.439763 3.566519 2.179226 3.919023 3.443127 3.940231 4.929112 5.183063 5.497046 4.176687 4.337343 2.445130 4.278775 2.709952 3.571049 0.000000 2.450319 5.510121 7.669125 3.424221 2.743074 4.490219 2.168690 3.431361 1.094408 6.650484 3.920789 2.185854 3.448774 7.015717 8.337307 8.839464 9.192464 2.963488 4.173477 3.735697 5.122875 4.249015 5.731242 4.335888 0.000000 0.990917 4.466911 6.402243 2.609986 2.028469 4.061877 3.281452 4.474624 3.747881 5.819389 5.699128 5.145009 5.979684 6.789683 8.113795 7.744771 8.555960 2.927512 2.382667 2.418429 4.723140 4.593807 4.067935 4.669752 3.327452 0.000000 5.784122 5.328117 6.292808 5.458690 4.722810 5.088064 3.447250 2.176901 3.922580 5.457153 1.095826 3.440491 2.180908 5.226854 5.909487 6.828662 6.697756 5.742579 6.466347 4.756547 5.944560 4.161123 5.959997 2.504873 5.016480 6.623777 0.000000 4.815089 7.001959 8.945796 5.407100 4.727014 5.977057 3.444697 3.917667 2.176059 7.837462 3.438914 1.096110 2.179394 7.817728 8.958673 9.904912 9.965809 4.933688 6.364841 5.541608 6.582819 5.297944 7.467694 5.015030 2.518251 5.764493 4.347419 0.000000 6.080879 6.933864 8.393195 6.190746 5.457791 6.215115 3.936690 3.443642 3.445813 7.363906 2.181260 2.182740 1.095947 7.083779 7.935060 9.075775 8.916229 6.040948 7.264338 5.924105 6.922443 5.265831 7.559721 4.349025 4.356420 7.050116 2.514957 2.512904 0.000000 6.357123 2.756115 3.443501 4.212181 4.934760 2.706644 4.850615 4.310471 5.791091 2.202962 4.851785 6.206804 5.790727 1.093378 2.178345 3.870245 3.441781 4.626856 4.846733 4.937262 2.723888 2.276925 3.754271 3.902513 6.469038 6.674768 4.897121 7.117752 6.460788 0.000000 8.638688 4.633213 3.927751 6.597290 7.174988 5.082785 7.034697 6.178695 8.041507 3.434005 6.475378 8.273957 7.555835 2.169596 1.095798 3.424965 2.185810 7.111636 7.117660 6.940028 5.065453 4.718198 5.453074 5.551799 8.827842 8.928953 6.118462 9.199972 8.023965 2.506701 0.000000 8.372389 4.410938 2.081381 6.859275 7.132614 5.784372 7.652733 6.987058 9.028380 3.316940 7.863678 9.722566 9.206165 3.873097 3.428895 1.096699 2.187933 7.831300 6.853284 6.344491 6.097935 6.070422 4.398285 5.949586 9.660686 8.313003 7.645044 10.799232 9.959857 4.965905 4.352838 0.000000 9.499911 5.270213 3.425476 7.672339 8.087470 6.282764 8.229888 7.341354 9.463786 3.886903 7.857211 9.870497 9.140089 3.447306 2.198079 2.184149 1.093476 8.447904 7.940519 7.524865 6.415020 6.220698 5.718200 6.431432 10.231174 9.630647 7.431379 10.896265 9.695183 4.361795 2.545264 2.532032 0.000000 C14H16N2O 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 0 212.16259999999988 AuxInfo=1/0/N:13,11,12,15,17,8,9,14,4,16,6,7,5,10,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s7;s7;s2s3;s8;s9;s11s12;s10;s14;s3;s15s16;s4;s4;s5;s6;s6;s2;s8;s9;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8173579 0.2377392 0.2012410 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= 9045 NPrTT= 46158 LenC2= 8116 LenP2D= 26605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.580686590976 -726.654567559695 -0.073880968720 -726.816296444192 -0.161728884496 -726.827121940102 -0.010825495910 -726.839819606686 -0.012697666584 -726.841224685976 -0.001405079290 -726.841265276275 -0.000040590299 -726.841273942460 -0.000008666186 -726.841153229676 0.000120712784 -726.841153434842 -0.000000205167 -726.841153707833 -0.000000272991 -726.841154012045 -0.000000304212 -726.841154030910 -0.000000018864 -726.841154031306 -0.000000000396 -726.841154031504 -0.000000000198 -726.841154031484 0.000000000021 -726.841154031 16 7.231421360890e+02 -3.914292923184e+03 1.352862611025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389139. 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= 20503 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= 8.60D-15 1.00D-09 XBig12= 3.56D+02 9.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 6.93D+01 1.30D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 3.09D-01 5.46D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 9.21D-05 9.57D-04. 61 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 1.98D-08 1.60D-05. 5 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.08D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 6.84D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.339 -15.654 171.745 30.483 7.877 111.421 353.205 -45.010 334.809 80.358 30.364 207.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2117.100S 2017-04-21T18:52:44.000+02:00 -18.76524 -14.01500 -13.98687 -9.97202 -9.96230 -9.94256 -9.92995 -9.91726 -9.91604 -9.91270 -9.90637 -9.90523 -9.90464 -9.90418 -9.90386 -9.89998 -9.89979 -0.93345 -0.88499 -0.82748 -0.77604 -0.72665 -0.72151 -0.68757 -0.67168 -0.66272 -0.61874 -0.57816 -0.56306 -0.54709 -0.54580 -0.51716 -0.48686 -0.46462 -0.45828 -0.45165 -0.43247 -0.42418 -0.40927 -0.40148 -0.39550 -0.38707 -0.37930 -0.37136 -0.36924 -0.35296 -0.34729 -0.33967 -0.33324 -0.32225 -0.31677 -0.30266 -0.29672 -0.28067 -0.26905 -0.24712 -0.23014 -0.22353 -0.21648 -0.20348 -0.17865 -0.05092 -0.03812 -0.03594 -0.02486 0.03459 0.06319 0.08473 0.08906 0.09335 0.09650 0.10359 0.11365 0.12007 0.12477 0.13133 0.13463 0.13836 0.14419 0.14581 0.14999 0.16451 0.17064 0.17345 0.18454 0.19040 0.19764 0.20023 0.20842 0.22149 0.23243 0.24116 0.24485 0.25335 0.26744 0.26923 0.27558 0.27880 0.28842 0.29635 0.30870 0.31152 0.32479 0.33456 0.33710 0.34567 0.34853 0.35430 0.35885 0.36474 0.37002 0.37206 0.37617 0.38382 0.39099 0.39347 0.40221 0.40395 0.40871 0.41788 0.42565 0.42789 0.43436 0.44562 0.44743 0.45317 0.48290 0.49430 0.50851 0.52177 0.52886 0.54187 0.56440 0.57789 0.58613 0.60351 0.61062 0.62171 0.63011 0.63027 0.64698 0.64913 0.66749 0.67109 0.67851 0.70541 0.72779 0.73201 0.75926 0.78731 0.80571 0.82169 0.88210 0.89488 0.89853 0.91419 0.91622 0.92531 0.93253 0.95649 0.96320 0.97355 1.01676 1.02029 1.03617 1.05866 1.08270 1.09925 1.11469 1.12082 1.13975 1.16734 1.18367 1.20897 1.21475 1.23707 1.30264 1.32245 1.33210 1.37725 1.38845 1.47814 1.49764 1.57516 1.72801 22.31341 22.32140 22.49692 22.51305 22.54654 22.55169 22.56164 22.61873 22.63143 22.64331 22.66717 22.68741 22.73478 22.78279 31.50201 31.57976 41.51842 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 N N 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 -0.462745 -0.368935 -0.082764 -0.507703 -0.193731 -0.364828 0.460845 -0.428627 -0.383917 0.170906 -0.233182 -0.224196 -0.240833 -0.299467 -0.187135 -0.336502 -0.207644 0.243704 0.197534 0.216476 0.226510 0.236861 0.304427 0.252944 0.267751 0.336621 0.228315 0.224054 0.227442 0.236974 0.230294 0.232343 0.228206 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 O N N C C C C C C C C C C C C C C -0.126125 -0.064507 -0.082764 -0.066466 0.022745 0.098543 0.460845 -0.175683 -0.116166 0.170906 -0.004867 -0.000142 -0.013391 -0.062493 0.043159 -0.104158 0.020563 0.00000 -1.04161614e-01 -6.74917482e-02 8.29366374e-01 2.06338554e+02 -1.56542666e+01 1.71744827e+02 3.04829947e+01 7.87685871e+00 1.11420709e+02 -13.2722 -2.9824 -0.0006 -0.0004 0.0002 5.1665 16.4389 22.5747 34.0757 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 15.9361 22.4801 34.0471 56.8590 92.7479 121.2057 160.6271 210.1192 214.5874 240.6133 270.9203 281.5528 352.0957 398.3167 404.5829 408.8252 435.5592 476.4039 492.2705 539.2478 544.8444 587.4866 605.2813 616.1176 634.9917 707.9330 733.8094 740.9339 767.4233 773.0076 830.0690 851.2094 861.6505 864.5035 920.6315 937.1513 945.0398 955.6660 979.5232 982.0287 983.3386 990.2177 997.8691 1024.8051 1036.6093 1045.8441 1074.3191 1083.5983 1094.9220 1118.2687 1154.0508 1165.3803 1171.8434 1186.3217 1202.2638 1218.1760 1242.7563 1258.8678 1295.4752 1318.3784 1321.3137 1338.4277 1346.7951 1364.6340 1380.9887 1399.0228 1415.3370 1438.2322 1441.6739 1455.2902 1485.8391 1491.8767 1505.3332 1561.4250 1594.4307 1601.6104 1615.8497 2930.2802 2953.3529 2962.3275 3010.7619 3053.8547 3117.2385 3124.5428 3126.4283 3135.9555 3140.2542 3156.3807 3162.6071 3168.0603 3175.6664 3535.4894 3558.2144 5.0127 4.7095 3.9108 4.7789 5.2038 4.2275 3.4509 4.5767 4.9817 2.5065 2.0691 1.4614 3.1157 4.1701 2.8667 3.3735 3.3000 1.5068 4.0120 2.1293 2.7895 3.7968 5.8437 6.4188 5.2839 1.8119 1.7612 2.9606 1.7745 2.2965 3.6876 1.4388 1.2512 1.9166 1.6833 2.4511 1.4101 3.7228 1.3196 5.2314 1.4487 5.1421 1.3446 2.2677 2.2236 1.7705 2.0357 1.6491 2.2271 2.1435 1.4406 1.0865 1.0555 1.1297 1.4283 1.5104 1.2631 1.6176 1.1493 1.6253 1.3669 1.4443 3.1138 1.4363 4.6097 1.8370 1.9260 1.9255 2.0709 1.1729 2.3507 1.1452 2.5074 4.9844 6.1371 6.2253 6.0771 1.0680 1.0694 1.0826 1.0924 1.0949 1.0867 1.0888 1.0873 1.0889 1.0928 1.0966 1.0935 1.0989 1.1006 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