Gaussian 09 GINC-KIMIK2029 CBGUSER 000118478 EM64L-G09RevD.01 25-Aug-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 160.12779999999998 0 1 AuxInfo=1/0/N:6,13,4,2,3,11,12,8,9,5,10,7,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31OCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s7;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10822.inp" -scrdir="/scratch/" chk=000118478.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 000118478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 5 7 3 4 14 15 5 16 17 6 18 19 20 21 22 23 24 8 9 11 25 12 26 11 12 13 27 28 29 30 31 1.4209 1.3707 1.5271 1.5284 1.0968 1.0969 1.5221 1.0971 1.0973 1.5204 1.0962 1.0963 1.0979 1.0961 1.0946 1.0947 1.0945 1.3899 1.39 1.3948 1.0855 1.395 1.0863 1.3949 1.3948 1.4912 1.0869 1.0868 1.0954 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 20 4 4 4 22 22 23 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 10 10 10 29 29 30 1 2 2 2 2 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 8 9 9 11 25 25 12 26 26 12 13 13 10 27 27 10 28 28 29 30 31 30 31 31 116.8238 111.3368 109.6428 109.5583 109.6658 109.4271 107.1143 111.6716 110.2755 110.2157 109.4231 109.2311 105.851 111.4926 109.8436 109.8855 109.2319 109.0602 107.225 108.8583 111.6521 109.1531 107.7274 110.0134 109.4182 111.0147 110.9912 110.2555 108.3121 108.0785 108.0827 119.6479 119.6604 120.6917 119.6586 122.6497 117.6679 119.6515 120.5631 119.7855 119.9929 119.9856 120.0216 120.0025 119.3467 120.6489 120.0028 119.3047 120.6924 111.1667 110.0762 111.1359 108.6734 106.9844 108.7022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 9 9 1 1 8 8 7 7 25 25 7 7 26 26 12 12 13 13 11 11 13 13 11 11 11 12 12 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 7 7 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 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 3 20 21 8 9 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 11 25 11 25 12 26 12 26 10 27 10 27 10 28 10 28 8 27 8 27 9 28 9 28 29 30 31 29 30 31 -150.8459 -32.044 89.0564 -29.9936 149.9795 -178.2811 59.8302 -56.6783 60.1822 -61.7066 -178.215 -57.1015 -178.9903 64.5012 178.6149 -60.1563 57.5742 -59.8618 61.367 179.0976 57.3587 178.5875 -63.6819 179.3616 58.1283 -61.0744 -58.2598 -179.4931 61.3043 57.1913 -64.0419 176.7554 -60.3428 60.1813 179.9143 178.0729 -61.403 58.33 61.1782 -178.2977 -58.5647 179.9566 -1.8596 -0.0162 178.1676 -179.9593 0.0393 0.0134 -179.988 0.012 179.511 -178.2613 1.2377 -0.0066 -179.8866 179.9948 0.1148 -0.0053 -179.4977 179.962 0.4696 0.0026 179.881 -179.9647 -0.0863 149.9902 -89.5413 30.9433 -30.0425 90.426 -149.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5759 LenP2D= 19030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.57D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00191 0.00335 0.00394 0.00465 0.00496 0.01708 0.01905 0.02157 0.02165 0.02174 0.02187 0.02199 0.02263 0.02444 0.02498 0.03546 0.03566 0.03655 0.04850 0.04869 0.04930 0.05380 0.05554 0.05602 0.05630 0.07158 0.07338 0.08302 0.08374 0.08412 0.10766 0.12126 0.12219 0.12258 0.13651 0.15113 0.15592 0.16000 0.16003 0.16005 0.16011 0.16023 0.16076 0.16348 0.16678 0.20309 0.21885 0.21937 0.21968 0.22670 0.23155 0.23285 0.24154 0.25178 0.28884 0.29588 0.30007 0.30212 0.30490 0.33574 0.33965 0.34006 0.34015 0.34026 0.34079 0.34106 0.34157 0.34246 0.34272 0.34284 0.34303 0.34354 0.34528 0.34746 0.35187 0.35207 0.35277 0.35602 0.41387 0.42394 0.43652 0.44338 0.47015 0.47768 0.48344 0.59762 RFO step: Lambda=-7.89349577D-09. 1 2 3 0.00177794 0.00000529 0.00000000 0.00000509 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.78496 2.65664 2.92176 2.92132 2.09824 2.09811 2.89148 2.09181 2.09196 2.91738 2.09544 2.09555 2.09935 2.09915 2.09081 2.09095 2.08892 2.67515 2.67936 2.67563 2.06736 2.65760 2.06843 2.67256 2.68885 2.87176 2.07296 2.07350 2.09143 2.09122 2.08605 2.05363 1.96758 1.91512 1.91367 1.90405 1.90374 1.85630 1.95708 1.92012 1.91914 1.90122 1.89859 1.86522 1.96965 1.90513 1.90443 1.91345 1.91257 1.85506 1.87106 1.91333 1.91370 1.93557 1.93680 1.89335 1.93710 1.93807 1.94508 1.87864 1.88115 1.88104 2.17714 2.01635 2.08970 2.08370 2.11636 2.08312 2.09310 2.06981 2.12028 2.05274 2.12179 2.10865 2.12667 2.07385 2.08266 2.12045 2.07892 2.08381 1.94549 1.94558 1.94486 1.86777 1.87806 1.87829 -3.12900 -1.02663 1.05014 -0.01034 3.13063 3.13988 1.02116 -1.02860 1.01395 -1.10477 3.12865 -1.01881 -3.13753 1.09589 3.13363 -1.01736 1.00305 -1.01738 1.11482 3.13523 1.00352 3.13572 -1.12705 3.12186 1.03369 -1.07200 -1.03178 -3.11996 1.05754 0.99537 -1.09280 3.08470 -1.04434 1.04466 -3.14117 3.11132 -1.08286 1.01449 1.08165 -3.11253 -1.01518 3.13995 -0.00247 -0.00099 3.13977 -3.13989 0.00076 0.00111 -3.14143 0.00009 3.14124 -3.14069 0.00046 -0.00033 3.14094 -3.14095 0.00032 0.00067 -3.14048 -3.14049 0.00154 -0.00055 3.14137 3.14062 -0.00065 2.08216 -2.11514 -0.01632 -1.05899 1.02689 3.12572 -0.00001 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-0.00005 -0.00022 -0.00028 0.00035 0.00034 0.00033 0.00033 0.00032 0.00031 0.00034 0.00033 0.00032 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00020 -0.00021 -0.00016 -0.00018 -0.00019 -0.00014 -0.00019 -0.00020 -0.00015 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00007 0.00001 -0.00001 0.00005 0.00007 0.00000 0.00002 -0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00004 0.00013 0.00017 0.00001 -0.00003 -0.00012 -0.00017 -0.00550 -0.00553 -0.00544 -0.00536 -0.00539 -0.00530 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 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0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00007 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00005 0.00008 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00000 -0.00003 0.00003 0.00007 0.00011 -0.00014 -0.00002 -0.00006 0.00005 -0.00027 -0.00031 -0.00030 -0.00005 0.00002 0.00045 0.00042 0.00041 0.00045 0.00043 0.00042 0.00045 0.00043 0.00042 0.00015 0.00016 0.00014 0.00016 0.00017 0.00015 0.00014 0.00016 0.00013 -0.00052 -0.00048 -0.00046 -0.00049 -0.00046 -0.00043 -0.00051 -0.00047 -0.00045 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00006 0.00005 -0.00002 -0.00002 -0.00006 -0.00002 0.00001 0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00008 0.00001 0.00003 -0.00003 0.00013 0.00008 0.00041 0.00036 -0.00014 -0.00008 -0.00042 -0.00035 -0.00666 -0.00657 -0.00653 -0.00637 -0.00628 -0.00624 2.78491 2.65669 2.92173 2.92132 2.09824 2.09812 2.89148 2.09181 2.09197 2.91736 2.09545 2.09556 2.09936 2.09917 2.09082 2.09095 2.08891 2.67516 2.67936 2.67560 2.06734 2.65759 2.06843 2.67257 2.68885 2.87176 2.07296 2.07351 2.09149 2.09120 2.08603 2.05363 1.96755 1.91514 1.91369 1.90406 1.90375 1.85628 1.95712 1.92012 1.91914 1.90122 1.89855 1.86523 1.96965 1.90513 1.90442 1.91346 1.91258 1.85505 1.87100 1.91334 1.91377 1.93557 1.93682 1.89332 1.93710 1.93807 1.94508 1.87864 1.88116 1.88105 2.17715 2.01631 2.08973 2.08368 2.11632 2.08319 2.09308 2.06980 2.12031 2.05274 2.12180 2.10864 2.12669 2.07389 2.08261 2.12046 2.07889 2.08384 1.94556 1.94569 1.94473 1.86775 1.87800 1.87834 -3.12926 -1.02694 1.04983 -0.01039 3.13065 3.14033 1.02158 -1.02819 1.01440 -1.10434 3.12907 -1.01836 -3.13710 1.09631 3.13378 -1.01719 1.00319 -1.01723 1.11499 3.13537 1.00366 3.13588 -1.12692 3.12135 1.03321 -1.07245 -1.03227 -3.12041 1.05711 0.99486 -1.09328 3.08425 -1.04428 1.04471 -3.14112 3.11137 -1.08283 1.01453 1.08171 -3.11249 -1.01514 3.14001 -0.00242 -0.00101 3.13975 -3.13995 0.00074 0.00112 -3.14137 0.00004 3.14124 -3.14074 0.00046 -0.00026 3.14095 -3.14092 0.00029 0.00080 -3.14040 -3.14009 0.00190 -0.00070 3.14128 3.14020 -0.00100 2.07550 -2.12171 -0.02284 -1.06537 1.02061 3.11947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.010862 0.001778 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.067661e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 5 7 3 4 14 15 5 16 17 6 18 19 20 21 22 23 24 8 9 11 25 12 26 11 12 13 27 28 29 30 31 1.4737 1.4058 1.5461 1.5459 1.1103 1.1103 1.5301 1.1069 1.107 1.5438 1.1089 1.1089 1.1109 1.1108 1.1064 1.1065 1.1054 1.4156 1.4179 1.4159 1.094 1.4063 1.0946 1.4143 1.4229 1.5197 1.097 1.0973 1.1067 1.1066 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 20 4 4 4 22 22 23 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 10 10 10 29 29 30 1 2 2 2 2 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 8 9 9 11 25 25 12 26 26 12 13 13 10 27 27 10 28 28 29 30 31 30 31 31 117.6642 112.734 109.7284 109.6455 109.0943 109.0763 106.358 112.1325 110.0148 109.9589 108.9316 108.7815 106.8694 112.8529 109.156 109.1157 109.6325 109.582 106.2873 107.2038 109.6258 109.6468 110.9 110.9703 108.4812 110.9878 111.0431 111.445 107.6383 107.782 107.7757 124.7409 115.5283 119.7309 119.3875 121.2588 119.3537 119.9256 118.5911 121.4833 117.6136 121.5697 120.8167 121.8495 118.8226 119.3279 121.493 119.1134 119.3936 111.4686 111.4736 111.4325 107.0155 107.6051 107.6183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 9 9 1 1 8 8 7 7 25 25 7 7 26 26 12 12 13 13 11 11 13 13 11 11 11 12 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 7 7 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 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 3 20 21 8 9 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 11 25 11 25 12 26 12 26 10 27 10 27 10 28 10 28 8 27 8 27 9 28 9 28 29 30 31 29 30 -179.2782 -58.8214 60.1683 -0.5923 179.3718 179.9018 58.5082 -58.9347 58.095 -63.2986 179.2585 -58.3738 -179.7673 62.7898 179.5436 -58.2902 57.4706 -58.2919 63.8744 179.6352 57.4976 179.6638 -64.5754 178.8696 59.226 -61.4208 -59.1168 -178.7604 60.5928 57.0306 -62.613 176.7402 -59.8361 59.8546 -179.976 178.2657 -62.0435 58.1259 61.9742 -178.3351 -58.1657 179.9059 -0.1416 -0.0568 179.8957 -179.9023 0.0434 0.0638 -179.9906 0.0052 179.98 -179.9483 0.0265 -0.019 179.9624 -179.963 0.0184 0.0386 -179.9361 -179.937 0.0883 -0.0317 179.987 179.9441 -0.0372 119.2989 -121.1888 -0.9348 -60.6759 58.8364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 160.12779999999998 AuxInfo=1/0/N:6,13,4,2,3,11,12,8,9,5,10,7,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31OCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s7;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757221 0.000000 2.394564 1.527072 0.000000 4.917438 1.528446 2.523209 0.000000 1.420866 2.523023 1.522149 3.879618 0.000000 6.234482 2.520056 3.876017 1.520421 5.042461 0.000000 1.370718 4.844329 3.613404 6.097273 2.378117 7.338169 0.000000 2.386571 5.173325 4.250607 6.592965 2.775040 7.644658 1.389944 0.000000 2.386781 5.941513 4.597991 7.047892 3.606600 8.368591 1.390012 2.415858 0.000000 4.150804 7.346105 6.280455 8.664018 4.956611 9.785647 2.780086 2.415998 2.416032 0.000000 3.658333 6.484569 5.593948 7.903253 4.144314 8.913603 2.407477 1.394772 2.789657 1.394947 0.000000 3.658601 7.112684 5.862423 8.286729 4.741669 9.541916 2.407610 2.789633 1.394958 1.394795 2.415901 0.000000 5.641980 8.757487 7.743898 10.087572 6.409461 11.162876 4.271262 3.781475 3.781840 1.491176 2.499737 2.500060 0.000000 4.068405 1.096791 2.158921 2.160421 2.766946 2.761512 5.137881 5.287376 6.361333 7.609295 6.614177 7.500664 9.009288 0.000000 4.044790 1.096885 2.157913 2.157442 2.741319 2.738044 4.898291 5.046342 5.993830 7.141706 6.245174 7.033126 8.477185 1.764702 0.000000 2.630531 2.167224 1.097146 2.771579 2.152061 4.189370 3.989162 4.766263 4.887032 6.759642 6.135460 6.229902 8.248344 2.509665 3.070483 0.000000 2.619285 2.166593 1.097313 2.745879 2.149729 4.157622 3.708277 4.536185 4.425752 6.265844 5.775905 5.689748 7.701664 3.070669 2.526040 1.750853 0.000000 5.064479 2.162215 2.767568 1.096161 4.188451 2.147370 6.356417 6.963200 7.271517 9.047872 8.323008 8.582789 10.510604 2.502104 3.065549 2.563376 3.083609 0.000000 5.023928 2.162820 2.747739 1.096257 4.157606 2.145242 6.144583 6.768806 6.928186 8.641193 8.020113 8.155247 10.042086 3.068145 2.514498 3.091586 2.513534 1.764948 0.000000 2.091736 2.720018 2.130723 4.127895 1.097885 5.115878 2.529230 2.590972 3.722485 4.693744 3.813477 4.657000 6.065214 3.076476 2.478363 3.043411 2.477401 4.683348 4.304947 0.000000 2.059710 2.778207 2.158827 4.199547 1.096149 5.204831 2.877875 2.931169 4.216083 5.292846 4.298538 5.259510 6.705599 2.570337 3.097747 2.495054 3.060543 4.400413 4.719155 1.790835 0.000000 6.438190 2.782827 4.190290 2.168782 5.186584 1.094649 7.401249 7.591869 8.428447 9.661039 8.772999 9.506366 10.972188 3.129475 2.547688 4.742071 4.372146 3.066040 2.500841 5.024258 5.418604 0.000000 6.470404 2.781200 4.203603 2.168500 5.211138 1.094665 7.579127 7.766082 8.714969 10.028254 9.051625 9.877954 11.404618 2.571341 3.093685 4.414834 4.725576 2.504493 3.064400 5.352987 5.141012 1.774690 0.000000 7.068636 3.470685 4.676252 2.159111 5.966552 1.094470 8.218626 8.621392 9.173260 10.711153 9.898750 10.383123 12.099954 3.761709 3.744237 4.859397 4.822423 2.473662 2.472592 6.087585 6.177838 1.771916 1.771976 0.000000 2.668310 4.706913 4.041885 6.203257 2.530928 7.115129 2.176791 1.085549 3.414354 3.383279 2.128363 3.874260 4.627256 4.641638 4.557645 4.591557 4.545519 6.597535 6.530462 2.308870 2.358628 7.053897 7.115329 8.141563 0.000000 2.633147 6.077048 4.629850 6.996926 3.952678 8.404725 2.155884 3.401750 1.086316 3.398996 3.875968 2.152096 4.650652 6.591678 6.243562 4.772199 4.297205 7.124376 6.775199 4.222136 4.663179 8.544125 8.826117 9.112618 4.319872 0.000000 4.531187 6.984466 6.274490 8.457820 4.789128 9.337861 3.388864 2.147693 3.876457 2.161700 1.086873 3.405186 2.717775 7.007428 6.657829 6.863343 6.547872 8.929127 8.648564 4.355266 4.781478 9.130739 9.397333 10.365344 2.431638 4.962771 0.000000 4.531036 7.999371 6.695883 9.086855 5.691550 10.384353 3.388638 3.876345 2.147324 2.161935 3.405412 1.086771 2.719071 8.450290 7.934385 7.012549 6.409426 9.355901 8.868341 5.629796 6.264782 10.355154 10.778552 11.176367 4.960994 2.466519 4.310976 0.000000 6.123646 9.258080 8.193162 10.506390 6.967745 11.620022 4.777596 4.524688 4.025303 2.145469 3.364084 2.654434 1.095376 9.617765 8.958963 8.707464 8.010069 10.943678 10.351377 6.602839 7.397111 11.407772 11.950700 12.510504 5.450995 4.721175 3.703591 2.468539 0.000000 6.104650 9.382483 8.324999 10.737510 6.948646 11.840112 4.759022 4.262432 4.267341 2.131198 3.011821 3.018532 1.094492 9.548884 9.186014 8.726215 8.364264 11.083373 10.755562 6.728833 7.124585 11.714187 12.017290 12.788186 5.057971 5.094744 3.126798 3.141132 1.779174 0.000000 6.122653 8.911688 8.052232 10.284512 6.682139 11.245588 4.776728 4.026466 4.522209 2.145071 2.657004 3.361021 1.095354 9.128627 8.517459 8.656944 8.050753 10.793340 10.268929 6.191756 6.929156 10.965158 11.459789 12.215939 4.697714 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13219 0.85949 0.93568 0.88847 0.99008 1.18276 1.30809 0.15093 0.35031 0.45043 1.17426 0.81425 0.72598 0.59448 0.87144 0.88530 0.92006 0.05387 0.13348 0.17257 1.17424 0.81415 0.72611 0.60449 0.86333 0.89140 0.92987 0.05267 0.13738 0.21167 1.17426 0.81427 0.72652 0.58912 0.86540 0.88829 0.92187 0.05691 0.12869 0.19762 1.17434 0.81412 0.74555 0.60789 0.81460 0.83833 0.96655 0.04757 0.11332 0.20264 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-2.2454 -3.1714 4.8291 -0.5222 -4.3070 -0.2048 -2.2454 -3.1714 63.4543 9.0702 6.0879 24.2421 9.3634 -4.0423 4.7491 1.9184 0.0181 -3.9244 -5981.8920 -442.1659 -224.1644 -51.7715 -47.1499 -9.5570 -5.7121 -3.5766 4.0896 -1070.7895 -1044.1440 -113.1961 -19.1695 -7.5644 3.2394 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 0 160.12779999999998 AuxInfo=1/0/N:6,13,4,2,3,11,12,8,9,5,10,7,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31OCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s7;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.815715 0.000000 2.418065 1.546129 0.000000 4.992072 1.545897 2.574429 0.000000 1.473739 2.552317 1.530106 3.934716 0.000000 6.344428 2.574271 3.954551 1.543810 5.126580 0.000000 1.405832 5.003088 3.738665 6.298741 2.464168 7.572938 0.000000 2.499717 5.362670 4.403560 6.817236 2.900297 7.904110 1.415627 0.000000 2.388454 6.197748 4.796818 7.364714 3.738512 8.732406 1.417858 2.450537 0.000000 4.259672 7.713424 6.564483 9.093345 5.171969 10.282059 2.857021 2.473494 2.468411 0.000000 3.766175 6.769572 5.811135 8.232104 4.315222 9.298455 2.444559 1.415884 2.813576 1.414258 0.000000 3.689789 7.436186 6.105655 8.679731 4.907811 9.998577 2.444920 2.821514 1.406343 1.422876 2.426961 0.000000 5.778713 9.193363 8.077346 10.594784 6.664847 11.753890 4.376670 3.870560 3.859011 1.519670 2.561228 2.559187 0.000000 4.136100 1.110339 2.186863 2.178450 2.787912 2.801637 5.184028 5.359229 6.447781 7.760024 6.727186 7.608985 9.200943 0.000000 4.124068 1.110272 2.185743 2.178166 2.788787 2.795062 5.168019 5.350182 6.423310 7.738365 6.713590 7.582742 9.177425 1.777625 0.000000 2.640308 2.188005 1.106937 2.815654 2.159990 4.257353 3.981020 4.802364 4.867998 6.797518 6.167436 6.211959 8.307184 2.546822 3.103588 0.000000 2.620700 2.187349 1.107019 2.818167 2.158106 4.253928 3.957938 4.788131 4.834722 6.769640 6.148392 6.178144 8.277764 3.103946 2.541367 1.778202 0.000000 5.108804 2.178155 2.801223 1.108860 4.222316 2.182486 6.452114 7.087388 7.419107 9.270990 8.494254 8.763255 10.779509 2.529154 3.092119 2.586962 3.143778 0.000000 5.092254 2.177676 2.794143 1.108920 4.218434 2.181879 6.433231 7.076484 7.390526 9.247515 8.479450 8.733686 10.754298 3.092027 2.533063 3.128331 2.582002 1.774539 0.000000 2.122705 2.811041 2.188192 4.252292 1.110930 5.273290 2.746665 2.838436 4.066686 5.170790 4.189211 5.089990 6.605102 3.139912 2.588319 3.093544 2.527089 4.784419 4.439588 0.000000 2.122888 2.829605 2.188998 4.264133 1.110820 5.296245 2.756533 2.849682 4.079405 5.188284 4.204383 5.106338 6.624321 2.608218 3.170410 2.516953 3.092248 4.442800 4.791034 1.802902 0.000000 6.567039 2.841049 4.276863 2.197968 5.284748 1.106411 7.717544 7.933832 8.925912 10.337101 9.296115 10.141462 11.778174 3.166632 2.608020 4.819394 4.471888 3.108536 2.547282 5.196270 5.524575 0.000000 6.581160 2.842073 4.282653 2.198722 5.288804 1.106482 7.734491 7.944442 8.951011 10.359230 9.310502 10.168300 11.802292 2.616171 3.157311 4.485998 4.821548 2.549328 3.108684 5.496408 5.224202 1.786154 0.000000 7.189132 3.537415 4.771585 2.202981 6.065791 1.105407 8.475214 8.899800 9.565917 11.237109 10.304952 10.872760 12.725155 3.816948 3.811910 4.943752 4.941975 2.529685 2.529186 6.262184 6.281212 1.786922 1.786907 0.000000 2.793125 4.792349 4.116208 6.313239 2.597489 7.247117 2.192733 1.093998 3.451140 3.453269 2.172596 3.915304 4.733275 4.677670 4.680251 4.642492 4.639982 6.672903 6.672183 2.350357 2.354738 7.213686 7.214953 8.289708 0.000000 2.566013 6.288650 4.785700 7.276702 4.036500 8.729210 2.166514 3.433217 1.094568 3.466098 3.908001 2.187171 4.745160 6.644945 6.617379 4.712096 4.674127 7.236485 7.202619 4.501584 4.512081 8.997540 9.026272 9.469790 4.346720 0.000000 4.660814 7.270602 6.491638 8.784054 4.963315 9.722380 3.432552 2.169247 3.910496 2.173298 1.096966 3.425424 2.767924 7.129428 7.120504 6.914215 6.900021 9.107215 9.097328 4.705972 4.720094 9.650402 9.660389 10.769566 2.481020 5.004856 0.000000 4.552053 8.355788 6.960015 9.525214 5.867105 10.895698 3.434288 3.918721 2.164099 2.181990 3.424724 1.097250 2.762083 8.570641 8.540470 6.987243 6.949293 9.554115 9.519576 6.091182 6.108119 11.069798 11.101002 11.727132 5.012547 2.511962 4.337725 0.000000 6.256499 9.736439 8.579504 11.104382 7.213713 12.292441 4.889000 4.517000 4.222092 2.182974 3.290948 2.891912 1.106739 9.849703 9.660360 8.862553 8.648522 11.333542 11.164099 7.072553 7.317157 12.267853 12.424244 13.244033 5.405747 4.995524 3.531071 2.835780 0.000000 6.257589 9.757983 8.590296 11.124978 7.223525 12.322194 4.889927 4.525379 4.214231 2.182950 3.301644 2.879841 1.106627 9.713702 9.847933 8.689030 8.835942 11.209941 11.320677 7.307710 7.106908 12.429898 12.329481 13.272543 5.417624 4.983730 3.548211 2.813440 1.779408 0.000000 6.290120 9.437573 8.458370 10.900617 6.977723 11.957710 4.893064 4.083525 4.648029 2.180354 2.669414 3.477503 1.103891 9.363716 9.347256 8.758295 8.736543 11.142971 11.124979 6.818442 6.832916 11.924777 11.942458 12.971418 4.749943 5.622528 2.413981 3.832706 1.783950 1.784009 0.000000 3.5238265 0.2163846 0.2054739 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5684 LenP2D= 18679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.47D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.235515278381 -542.342370505755 -0.106855227374 -542.529719889754 -0.187349384000 -542.531546228201 -0.001826338447 -542.542253318290 -0.010707090089 -542.542570767186 -0.000317448896 -542.542576460548 -0.000005693362 -542.542580386596 -0.000003926048 -542.542437866074 0.000142520523 -542.542438039995 -0.000000173922 -542.542438075826 -0.000000035830 -542.542438180651 -0.000000104825 -542.542438185329 -0.000000004678 -542.542438185411 -0.000000000081 -542.542438185431 -0.000000000021 -542.542438185440 -0.000000000009 -542.542438185 16 5.405571636919e+02 -2.748413893368e+03 9.218911288355e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10128144e-01 -5.11506926e-01 -1.66729232e-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 8 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 -0.003197956 0.033844642 -0.002705218 0.001355538 0.007690274 -0.000328562 0.002861936 0.002496428 0.003610881 0.000145516 -0.004657547 0.000693930 -0.022991896 -0.007325411 -0.000201433 -0.006237370 0.000850834 -0.001331428 -0.002582394 -0.005597012 0.003672677 0.007149167 -0.020347159 0.004895535 0.003134403 0.017860728 -0.003294506 0.013936560 -0.007130464 -0.005649713 -0.003909239 -0.003126175 0.002423877 -0.003732457 0.007702968 0.000648623 0.007050360 -0.003170307 -0.004785636 -0.001709382 -0.004773223 0.006414402 0.001199938 -0.006325770 -0.005341555 -0.001697337 0.003912310 0.005372177 0.001802465 0.002014399 -0.006115571 -0.000515171 0.006237369 0.004832297 0.002389209 0.005018689 -0.005619190 0.005124211 -0.006318098 -0.003629751 -0.002141255 -0.007739045 0.006799371 0.000851528 -0.005513365 -0.004790559 -0.001826274 -0.004417143 0.005623653 -0.007730886 0.001006127 -0.002032493 -0.006455755 -0.001219509 0.001964963 -0.004898394 0.004580557 -0.000090872 0.003084638 -0.005679215 0.000246216 0.004689478 0.003023971 -0.002893508 0.004481565 0.003700223 -0.002991389 0.008098916 -0.000444489 0.004254105 0.002270338 -0.006155587 0.000348676 0.033844642 0.006801504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.556605485318 -542.556642357695 -0.000036872377 -542.556672934908 -0.000030577213 -542.556672854130 0.000000080779 -542.556673066340 -0.000000212210 -542.556673086641 -0.000000020301 -542.556673091136 -0.000000004495 -542.556673091198 -0.000000000062 -542.556673091238 -0.000000000040 -542.556673091 9 5.396390707510e+02 -2.715465637438e+03 9.059899757164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780867 -9.954062 -9.947848 -9.903884 -9.898730 -9.898418 -9.897393 -9.895070 -9.894740 -9.893794 -9.892182 -9.886285 -9.882039 -0.956607 -0.769174 -0.729169 -0.695878 -0.674279 -0.668325 -0.621467 -0.594223 -0.555275 -0.533013 -0.518912 -0.511639 -0.470742 -0.436144 -0.419568 -0.409454 -0.402268 -0.386561 -0.373932 -0.366992 -0.366086 -0.365179 -0.353562 -0.338111 -0.324274 -0.322251 -0.309647 -0.301481 -0.296965 -0.290584 -0.283671 -0.279456 -0.269446 -0.259488 -0.219150 -0.180628 -0.031283 -0.015963 0.057638 0.081577 0.085193 0.094989 0.106406 0.106739 0.110346 0.130766 0.137842 0.144572 0.144738 0.156860 0.158043 0.160200 0.165421 0.176644 0.178918 0.181093 0.181813 0.187348 0.196758 0.199562 0.201094 0.209482 0.228770 0.233840 0.241042 0.241753 0.253432 0.272550 0.274193 0.277117 0.281640 0.299910 0.304068 0.307820 0.318712 0.322069 0.335205 0.342591 0.344599 0.350324 0.362312 0.368729 0.372893 0.393646 0.400367 0.408434 0.411987 0.424280 0.430984 0.431118 0.439685 0.448114 0.454413 0.484607 0.491951 0.501984 0.507530 0.531953 0.538617 0.543799 0.613689 0.635085 0.646106 0.665816 0.714878 0.735960 0.774633 0.837021 0.837636 0.875461 0.898302 0.909067 0.923984 0.933739 0.967023 0.978520 0.984024 0.996738 1.005448 1.017954 1.040748 1.056292 1.066179 1.077901 1.081702 1.113236 1.132146 1.137754 1.144931 1.145754 1.156383 1.190185 1.204629 1.275292 1.284507 1.315721 1.344473 1.451998 1.492194 1.810769 22.296462 22.487901 22.537940 22.561667 22.581269 22.616074 22.618855 22.658955 22.663053 22.676569 22.708420 22.788632 41.575186 29.116103 15.957041 15.958806 15.956620 15.955119 15.954789 15.955330 15.954566 15.958651 15.956888 15.958905 15.956317 15.957697 2.524373 1.519056 1.383372 1.522930 1.516367 1.567820 1.521427 1.592610 1.421802 1.509878 1.209115 1.472433 1.424808 0.906778 1.317444 1.374757 0.974872 1.258858 1.098419 1.188942 0.926934 1.331490 1.094034 1.222518 1.234820 1.100613 1.469299 1.471730 1.080287 1.259710 1.436353 1.027968 1.956940 1.509911 1.130321 1.663716 1.360402 1.595661 1.974161 1.057519 1.052584 1.044437 1.114056 1.695136 1.167613 1.052159 1.110740 1.263123 1.184668 1.235494 1.294392 1.118405 1.231488 0.870635 1.349837 1.244764 1.469799 0.897763 1.164886 1.242555 1.138217 1.403529 1.706665 1.335943 1.416354 1.544997 1.432148 1.127153 1.221776 1.172220 1.566264 1.063999 1.504436 1.364403 1.282076 1.518282 1.365540 1.351547 1.773647 1.958551 1.564617 1.353749 1.945046 2.105899 1.481452 2.190260 1.804307 2.104340 2.181991 1.474188 1.428796 2.013090 2.576182 2.612645 1.427268 2.328710 2.184507 1.336247 2.432422 1.686882 2.363159 3.044964 2.784422 1.886817 2.234663 2.229563 2.326452 2.869435 2.807983 2.814579 3.112851 2.935651 2.883654 2.868814 3.034307 3.017489 3.050824 3.058271 2.401069 2.895207 2.982189 2.879604 2.544718 2.560840 2.573641 2.744436 2.618413 2.531915 2.722279 2.742336 2.566141 2.609602 2.743040 2.539537 2.704490 2.732343 2.723341 2.846166 2.944486 5.357935 57.409366 57.412767 57.409605 57.409250 57.408315 57.400519 57.400433 57.382953 57.380194 57.375786 57.396339 57.382186 105.841797 5.396390707510D+02 PT2135.700S 2017-08-25T18:44:44.000+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 O 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 -0.248422 -0.345696 -0.405299 -0.362944 -0.324914 -0.699944 0.357151 -0.362694 -0.381878 0.471078 -0.417400 -0.385151 -0.813746 0.192265 0.187705 0.215514 0.210705 0.203054 0.202868 0.204666 0.203508 0.211465 0.211732 0.219606 0.252162 0.252137 0.235429 0.238866 0.221582 0.234502 0.222092 0.00000 -9.89842 -9.89739 -9.89507 -9.89474 -9.89379 -9.89218 -9.88628 -9.88204 -0.95661 -0.76917 -0.72917 -0.69588 -0.67428 -0.66833 -0.62147 -0.59422 -0.55527 -0.53301 -0.51891 -0.51164 -0.47074 -0.43614 -0.41957 -0.40945 -0.40227 -0.38656 -0.37393 -0.36699 -0.36609 -0.36518 -0.35356 -0.33811 -0.32427 -0.32225 -0.30965 -0.30148 -0.29697 -0.29058 -0.28367 -0.27946 -0.26945 -0.25949 -0.21915 -0.18063 -0.03128 -0.01596 0.05764 0.08158 0.08519 0.09499 0.10641 0.10674 0.11035 0.13077 0.13784 0.14457 0.14474 0.15686 0.15804 0.16020 0.16542 0.17664 0.17892 0.18109 0.18181 0.18735 0.19676 0.19956 0.20109 0.20948 0.22877 0.23384 0.24104 0.24175 0.25343 0.27255 0.27419 0.27712 0.28164 0.29991 0.30407 0.30782 0.31871 0.32207 0.33520 0.34259 0.34460 0.35032 0.36231 0.36873 0.37289 0.39365 0.40037 0.40843 0.41199 0.42428 0.43098 0.43112 0.43968 0.44811 0.45441 0.48461 0.49195 0.50198 0.50753 0.53195 0.53862 0.54380 0.61369 0.63508 0.64611 0.66582 0.71488 0.73596 0.77463 0.83702 0.83764 0.87546 0.89830 0.90907 0.92398 0.93374 0.96702 0.97852 0.98402 0.99674 1.00545 1.01795 1.04075 1.05629 1.06618 1.07790 1.08170 1.11324 1.13215 1.13775 1.14493 1.14575 1.15638 1.19019 1.20463 1.27529 1.28451 1.31572 1.34447 1.45200 1.49219 1.81077 22.29646 22.48790 22.53794 22.56167 22.58127 22.61607 22.61886 22.65895 22.66305 22.67657 22.70842 22.78863 41.57519 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78087 -9.95406 -9.94785 -9.90388 -9.89873 -9.89842 -9.89739 -9.89507 -9.89474 -9.89379 -9.89218 -9.88628 -9.88204 -0.95661 -0.76917 -0.72917 -0.69588 -0.67428 -0.66833 -0.62147 -0.59422 -0.55527 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-0.04788 -0.03949 0.00434 0.00642 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85935 0.94415 0.90903 0.96625 1.15356 1.30933 0.17277 0.35779 0.46368 1.17431 0.81427 0.72429 0.61177 0.85735 0.87822 0.91592 0.04894 0.13803 0.17689 1.17427 0.81418 0.72415 0.62351 0.85001 0.88549 0.93262 0.04619 0.13546 0.21166 1.17431 0.81429 0.72480 0.60757 0.85013 0.88065 0.91899 0.04825 0.13506 0.19703 1.17442 0.81413 0.74491 0.62730 0.79418 0.82903 0.95707 0.05160 0.11474 0.19880 1.17426 0.81436 0.72472 0.68541 0.88834 0.89503 0.91631 0.17510 0.19052 0.22925 1.17446 0.81406 0.77618 0.30194 0.77678 0.94132 0.81399 -0.07307 -0.06899 0.19257 1.17432 0.81415 0.74711 0.51882 0.92866 0.90492 0.80417 0.06942 0.09501 0.28527 1.17435 0.81410 0.74916 0.54524 0.91302 0.92848 0.78573 0.04320 0.17727 0.24958 1.17440 0.81410 0.75530 0.38498 0.89614 0.90588 0.77706 -0.11951 -0.23223 0.20341 1.17441 0.81402 0.75067 0.55886 0.91046 0.92827 0.76724 0.09535 0.17101 0.25276 1.17440 0.81408 0.75218 0.54285 0.92293 0.91993 0.76609 0.11337 0.07675 0.24977 1.17420 0.81433 0.72325 0.72962 0.87769 0.92731 0.92315 0.15649 0.25302 0.23103 0.51311 0.30130 0.51312 0.30141 0.51170 0.27697 0.51144 0.27736 0.51391 0.28850 0.51389 0.28875 0.51440 0.28358 0.51450 0.28301 0.51080 0.27950 0.51078 0.27951 0.51121 0.27065 0.51717 0.23785 0.51246 0.24070 0.51697 0.25806 0.51621 0.25570 0.50836 0.26385 0.50845 0.26420 0.51161 0.26651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.268214 -0.339975 -0.397542 -0.351081 -0.306171 -0.693309 0.350765 -0.341851 -0.380129 0.440487 -0.423047 -0.332353 -0.810093 0.185590 0.185475 0.211330 0.211193 0.197595 0.197365 0.202018 0.202488 0.209697 0.209705 0.218147 0.244985 0.246844 0.224967 0.228085 0.227790 0.227355 0.221885 0.00000 -3.02444464e-01 -4.85265958e-01 6.09619621e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7687 -1.2334 0.1549 1.4616 -70.2107 -77.2638 -82.8653 0.6884 -0.1606 -0.7570 6.5692 -0.4839 -6.0854 0.6884 -0.1606 -0.7570 66.5780 12.3603 26.3712 23.2859 11.1329 6.1034 -0.2169 4.5767 8.3262 -3.3605 -6462.6670 -440.6244 -140.2678 -34.4428 -7.3655 -7.5281 14.7649 -2.6528 22.8431 -1163.1894 -1148.5646 -104.5165 -0.2785 -1.1581 3.8066 0 -542.5566731 9.834E-9 8.668E-6 4.8840576,-0.3597486,-4.524309,0.5117962,-0.1193727,-0.5627995 C01 [X(C12H18O1)] -0.3024445 -0.485266 0.060962 @ -0.000034053 0.000009872 -0.000001190 0.000008754 0.000005168 -0.000005758 -0.000008061 -0.000000007 0.000004265 -0.000006544 -0.000005807 0.000000824 0.000013213 0.000008707 -0.000005394 0.000001816 0.000002078 -0.000005088 0.000023460 -0.000006876 0.000005073 0.000019032 -0.000022674 0.000003199 -0.000001473 0.000008502 0.000007206 0.000003777 -0.000004255 -0.000001111 -0.000026797 0.000006885 -0.000006760 -0.000005099 -0.000009613 0.000011898 -0.000000699 0.000017216 -0.000010060 -0.000001926 -0.000009046 -0.000003585 0.000002013 -0.000001866 -0.000006159 -0.000001296 -0.000006641 0.000010692 0.000003055 0.000006847 0.000004627 0.000000526 -0.000001574 0.000005926 0.000000765 0.000005472 0.000002471 -0.000000950 -0.000000148 -0.000003328 0.000002770 -0.000013515 0.000001843 0.000001992 -0.000000520 -0.000009100 0.000001097 -0.000008872 -0.000005021 0.000001021 -0.000001477 -0.000001874 -0.000004971 0.000007506 -0.000010136 -0.000001318 0.000001305 0.000012205 0.000005781 0.000002052 -0.000010794 -0.000002940 0.000009475 0.000010670 0.000006446 0.000003561 0.000001301 0.000011381 -0.000007678 0.000004360 -0.000010772 0.000005926 -0.000001202 160.12779999999998 AuxInfo=1/0/N:6,13,4,2,3,11,12,8,9,5,10,7,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31OCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s7;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000118478 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:6,13,4,2,3,11,12,8,9,5,10,7,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31OCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s7;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11640.inp" -scrdir="/scratch/" chk=000118478-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 000118478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 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 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 (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| 0.000131 0.000046 0.086459 0.031152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.614926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.2799243188 166 384 166 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:6,13,4,2,3,11,12,8,9,5,10,7,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31OCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s7;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.815715 0.000000 2.418065 1.546129 0.000000 4.992071 1.545896 2.574428 0.000000 1.473738 2.552318 1.530106 3.934716 0.000000 6.344428 2.574270 3.954551 1.543810 5.126580 0.000000 1.405832 5.003088 3.738665 6.298741 2.464168 7.572938 0.000000 2.499716 5.362670 4.403560 6.817235 2.900296 7.904109 1.415626 0.000000 2.388454 6.197748 4.796818 7.364714 3.738512 8.732405 1.417859 2.450537 0.000000 4.259671 7.713424 6.564483 9.093344 5.171968 10.282058 2.857021 2.473494 2.468411 0.000000 3.766175 6.769572 5.811135 8.232103 4.315221 9.298454 2.444558 1.415884 2.813576 1.414258 0.000000 3.689790 7.436186 6.105655 8.679731 4.907811 9.998577 2.444920 2.821515 1.406343 1.422876 2.426961 0.000000 5.778713 9.193363 8.077346 10.594783 6.664846 11.753889 4.376670 3.870560 3.859012 1.519670 2.561228 2.559187 0.000000 4.136100 1.110340 2.186863 2.178450 2.787912 2.801637 5.184027 5.359228 6.447781 7.760023 6.727186 7.608985 9.200942 0.000000 4.124067 1.110272 2.185743 2.178166 2.788787 2.795062 5.168018 5.350181 6.423310 7.738364 6.713589 7.582743 9.177424 1.777625 0.000000 2.640308 2.188005 1.106937 2.815653 2.159990 4.257353 3.981020 4.802364 4.867998 6.797517 6.167436 6.211959 8.307184 2.546822 3.103588 0.000000 2.620700 2.187348 1.107019 2.818166 2.158106 4.253927 3.957938 4.788131 4.834722 6.769640 6.148392 6.178145 8.277764 3.103946 2.541366 1.778202 0.000000 5.108804 2.178154 2.801223 1.108860 4.222316 2.182486 6.452114 7.087388 7.419107 9.270990 8.494254 8.763256 10.779510 2.529154 3.092120 2.586963 3.143778 0.000000 5.092254 2.177675 2.794143 1.108920 4.218434 2.181880 6.433231 7.076483 7.390526 9.247514 8.479450 8.733687 10.754298 3.092027 2.533063 3.128331 2.582002 1.774538 0.000000 2.122705 2.811042 2.188192 4.252292 1.110930 5.273290 2.746664 2.838435 4.066686 5.170789 4.189211 5.089991 6.605102 3.139912 2.588319 3.093544 2.527089 4.784420 4.439588 0.000000 2.122887 2.829605 2.188998 4.264132 1.110819 5.296244 2.756532 2.849682 4.079405 5.188283 4.204382 5.106339 6.624320 2.608218 3.170410 2.516953 3.092248 4.442800 4.791034 1.802901 0.000000 6.567039 2.841049 4.276862 2.197968 5.284749 1.106410 7.717543 7.933832 8.925912 10.337101 9.296115 10.141463 11.778173 3.166632 2.608020 4.819394 4.471887 3.108535 2.547282 5.196270 5.524575 0.000000 6.581160 2.842073 4.282653 2.198722 5.288804 1.106481 7.734491 7.944442 8.951011 10.359230 9.310502 10.168301 11.802292 2.616172 3.157311 4.485998 4.821548 2.549327 3.108684 5.496408 5.224202 1.786153 0.000000 7.189132 3.537415 4.771585 2.202981 6.065791 1.105408 8.475214 8.899800 9.565917 11.237109 10.304952 10.872761 12.725155 3.816949 3.811910 4.943752 4.941975 2.529685 2.529186 6.262184 6.281212 1.786921 1.786907 0.000000 2.793125 4.792350 4.116209 6.313239 2.597489 7.247117 2.192732 1.093998 3.451140 3.453269 2.172595 3.915304 4.733275 4.677670 4.680251 4.642493 4.639983 6.672904 6.672183 2.350357 2.354739 7.213687 7.214954 8.289709 0.000000 2.566013 6.288650 4.785700 7.276701 4.036500 8.729209 2.166514 3.433216 1.094567 3.466098 3.908001 2.187171 4.745160 6.644945 6.617379 4.712095 4.674127 7.236485 7.202618 4.501584 4.512080 8.997540 9.026271 9.469790 4.346720 0.000000 4.660814 7.270603 6.491639 8.784054 4.963315 9.722380 3.432551 2.169248 3.910496 2.173298 1.096965 3.425424 2.767923 7.129428 7.120504 6.914215 6.900021 9.107216 9.097328 4.705972 4.720094 9.650403 9.660389 10.769566 2.481020 5.004856 0.000000 4.552054 8.355789 6.960016 9.525214 5.867105 10.895698 3.434289 3.918721 2.164100 2.181990 3.424724 1.097250 2.762083 8.570642 8.540470 6.987244 6.949294 9.554116 9.519576 6.091182 6.108119 11.069798 11.101003 11.727133 5.012547 2.511963 4.337725 0.000000 6.256499 9.736440 8.579504 11.104381 7.213713 12.292441 4.889000 4.517001 4.222092 2.182974 3.290948 2.891912 1.106739 9.849703 9.660360 8.862553 8.648523 11.333543 11.164100 7.072553 7.317157 12.267853 12.424244 13.244033 5.405747 4.995524 3.531071 2.835779 0.000000 6.257590 9.757984 8.590296 11.124978 7.223525 12.322195 4.889928 4.525380 4.214231 2.182950 3.301645 2.879841 1.106628 9.713702 9.847933 8.689031 8.835943 11.209942 11.320677 7.307710 7.106909 12.429899 12.329481 13.272544 5.417624 4.983730 3.548211 2.813440 1.779408 0.000000 6.290121 9.437573 8.458370 10.900617 6.977722 11.957710 4.893064 4.083526 4.648029 2.180354 2.669414 3.477503 1.103891 9.363716 9.347256 8.758295 8.736544 11.142971 11.124979 6.818442 6.832916 11.924777 11.942459 12.971419 4.749943 5.622528 2.413980 3.832706 1.783950 1.784010 0.000000 C12H18O 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 0 160.12779999999998 AuxInfo=1/0/N:6,13,4,2,3,11,12,8,9,5,10,7,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31OCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s7;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5238261 0.2163847 0.2054739 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= 6555 NPrTT= 32712 LenC2= 5684 LenP2D= 18679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.47D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.274055346263 -542.368097531853 -0.094042185591 -542.539973450591 -0.171875918738 -542.541088560139 -0.001115109547 -542.556075954454 -0.014987394315 -542.556521091158 -0.000445136704 -542.556534561849 -0.000013470691 -542.556542430270 -0.000007868422 -542.556708133215 -0.000165702945 -542.556708193040 -0.000000059825 -542.556708249856 -0.000000056817 -542.556708300550 -0.000000050694 -542.556708304927 -0.000000004376 -542.556708305020 -0.000000000093 -542.556708305035 -0.000000000015 -542.556708305054 -0.000000000019 -542.556708305 16 5.396388497982e+02 -2.715465148872e+03 9.059896664503e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408363. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.69D+02 1.11D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 1.03D+02 2.56D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 3.11D-01 7.02D-02. 92 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 7.40D-05 1.17D-03. 44 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 7.22D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 5.90D-13 7.30D-08. 2 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 4.03D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.677 1.377 125.343 -0.662 0.350 81.924 289.092 5.696 245.913 -1.714 1.066 132.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.300S 2017-08-25T18:49:52.000+02:00 -18.78086 -9.95407 -9.94785 -9.90389 -9.89874 -9.89843 -9.89741 -9.89508 -9.89474 -9.89380 -9.89219 -9.88629 -9.88204 -0.95661 -0.76918 -0.72917 -0.69588 -0.67428 -0.66833 -0.62147 -0.59422 -0.55528 -0.53302 -0.51891 -0.51164 -0.47074 -0.43615 -0.41957 -0.40946 -0.40227 -0.38656 -0.37394 -0.36700 -0.36609 -0.36518 -0.35356 -0.33811 -0.32428 -0.32226 -0.30965 -0.30148 -0.29697 -0.29058 -0.28367 -0.27946 -0.26945 -0.25950 -0.21915 -0.18063 -0.03129 -0.01597 0.05764 0.08157 0.08519 0.09497 0.10640 0.10673 0.11035 0.13076 0.13784 0.14457 0.14474 0.15686 0.15804 0.16020 0.16542 0.17664 0.17891 0.18109 0.18181 0.18733 0.19675 0.19956 0.20109 0.20948 0.22876 0.23384 0.24104 0.24175 0.25340 0.27254 0.27419 0.27711 0.28163 0.29989 0.30407 0.30782 0.31860 0.32207 0.33518 0.34259 0.34460 0.35031 0.36231 0.36872 0.37288 0.39364 0.40035 0.40841 0.41181 0.42424 0.43096 0.43113 0.43967 0.44810 0.45441 0.48461 0.49193 0.50198 0.50753 0.53197 0.53861 0.54379 0.61369 0.63510 0.64610 0.66591 0.71487 0.73598 0.77463 0.83702 0.83764 0.87546 0.89830 0.90906 0.92397 0.93373 0.96701 0.97851 0.98402 0.99673 1.00545 1.01794 1.04075 1.05632 1.06617 1.07790 1.08170 1.11321 1.13214 1.13775 1.14484 1.14575 1.15638 1.19018 1.20462 1.27528 1.28449 1.31571 1.34444 1.45200 1.49218 1.81078 22.29645 22.48790 22.53793 22.56166 22.58126 22.61607 22.61885 22.65895 22.66305 22.67656 22.70841 22.78862 41.57519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.268240 -0.339999 -0.397623 -0.351153 -0.306053 -0.693275 0.350818 -0.341884 -0.380200 0.440495 -0.423147 -0.332316 -0.810120 0.185603 0.185492 0.211350 0.211210 0.197615 0.197382 0.201997 0.202461 0.209696 0.209703 0.218142 0.244982 0.246894 0.225018 0.228110 0.227797 0.227357 0.221885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.268240 0.031096 0.024938 0.043844 0.098405 -0.055733 0.350818 -0.096901 -0.133306 0.440495 -0.198129 -0.104205 -0.133081 0.00000 3.02565217e-01 -4.89075779e-01 3.03570782e-03 1.98677164e+02 1.37699909e+00 1.25343302e+02 -6.61671997e-01 3.50302015e-01 8.19242537e+01 -0.0006 -0.0004 0.0003 5.8752 9.7730 16.3548 29.0658 34.3448 54.2440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8928 34.3106 54.1826 57.1304 81.3410 128.1943 146.2470 161.3513 162.6727 219.0188 231.9238 291.5998 329.8013 358.2381 414.5101 416.9476 470.6804 508.2804 537.4665 634.9623 711.1973 731.7490 732.1284 773.5256 809.3956 815.6390 828.2968 859.0454 891.9753 930.3017 962.0370 970.9408 974.8936 986.9070 1006.1285 1019.5797 1046.3022 1072.0676 1076.3729 1119.7580 1127.8074 1146.1708 1179.1817 1202.4732 1216.8798 1225.3602 1253.6066 1261.1164 1285.2225 1294.1247 1304.9423 1319.7628 1356.2390 1368.8130 1384.2044 1392.6001 1398.5357 1415.8016 1467.5832 1468.5097 1469.8910 1475.9566 1477.1906 1478.6513 1483.7663 1490.1543 1504.5091 1585.7409 1627.0467 2939.7246 2955.7186 2971.0233 2972.0296 2973.6055 2994.3119 2995.6750 2996.3430 3025.6387 3048.2842 3060.6306 3070.9447 3072.9502 3079.1545 3119.5337 3122.0405 3158.2498 3162.5306 1.6699 1.6124 1.9082 3.0340 3.2314 1.9119 2.2991 3.5166 3.5295 4.4408 1.1223 3.0345 4.2725 2.8285 2.9378 3.7685 3.8358 2.4544 4.6445 6.8062 2.9708 1.2380 3.0647 1.1187 1.4075 5.8972 1.3634 1.1698 1.9498 1.3228 1.3425 1.1499 3.1673 1.8217 2.6507 3.6205 1.5260 2.4006 2.5197 1.2903 2.4877 1.4368 1.2630 1.4553 2.1004 5.5329 1.2950 1.2400 1.0610 1.1177 1.2921 1.3582 1.5821 3.2891 1.6542 1.2318 1.2563 3.5647 1.0690 1.0814 1.0456 1.0845 1.0990 1.0423 1.1048 1.1260 2.2920 6.4817 6.4238 1.0550 1.0588 1.0579 1.0372 1.0378 1.0596 1.1033 1.1015 1.1034 1.0977 1.1046 1.1011 1.0992 1.0984 1.0894 1.0891 1.0940 1.0953 0.0008 0.0011 0.0033 0.0058 0.0126 0.0185 0.0290 0.0539 0.0550 0.1255 0.0356 0.1520 0.2738 0.2139 0.2974 0.3860 0.5007 0.3736 0.7905 1.6168 0.8853 0.3906 0.9679 0.3944 0.5433 2.3115 0.5511 0.5086 0.9140 0.6745 0.7321 0.6387 1.7736 1.0454 1.5810 2.2175 0.9843 1.6256 1.7200 0.9532 1.8643 1.1121 1.0347 1.2398 1.8325 4.8948 1.1991 1.1619 1.0326 1.1029 1.2964 1.3938 1.7146 3.6309 1.8674 1.4075 1.4477 4.2099 1.3566 1.3740 1.3310 1.3919 1.4129 1.3427 1.4331 1.4732 3.0567 9.6029 10.0194 5.3717 5.4497 5.5017 5.3978 5.4066 5.5976 5.8336 5.8266 5.9513 6.0098 6.0965 6.1181 6.1158 6.1360 6.2463 6.2543 6.4292 6.4542 0.4260 0.0741 0.0797 0.0796 1.5925 0.1224 1.8415 0.5902 0.9476 0.8343 0.0024 0.6529 5.0515 1.0173 0.0192 0.6290 0.2909 20.8377 6.7043 0.1482 0.6893 12.0416 13.6576 1.3788 43.2320 4.6620 30.9917 0.3712 15.2201 0.6694 0.8460 0.8458 56.5318 10.1008 7.1555 8.5914 11.1091 21.1269 3.4761 16.4176 6.4582 0.4207 67.6294 0.4569 127.6550 110.1814 8.0656 0.0051 0.1103 1.0072 0.9864 0.2994 2.6522 1.4962 17.2447 16.4202 11.2520 3.4135 0.0734 1.8095 12.1188 21.7209 12.2806 12.8422 11.0817 48.1471 116.5344 14.0727 36.1720 29.6561 17.0833 57.5356 53.9476 29.3725 40.7523 29.5467 1.2314 14.7896 24.8045 35.6478 118.2628 53.1870 20.3926 18.4205 26.2003 20.6545 3.4401 8 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 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.13 0.03 0.01 -0.02 -0.04 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.00 -0.04 0.04 0.00 0.06 -0.04 -0.01 0.06 -0.02 -0.01 -0.10 0.02 0.02 -0.09 -0.04 -0.01 0.10 0.04 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.17 -0.42 0.40 -0.15 0.40 0.42 -0.01 0.01 -0.34 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 -0.04 -0.03 0.06 0.04 0.03 0.06 -0.03 -0.02 0.03 0.03 0.02 0.03 -0.04 -0.03 -0.09 0.05 0.03 -0.09 0.01 0.03 0.12 -0.01 -0.03 0.12 0.05 0.03 -0.07 -0.04 -0.03 -0.07 0.00 0.00 -0.16 0.00 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