Gaussian 09 GINC-KIMIK2020 CBGUSER 000198359 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,9,11,7,10,6,13,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:31O1NNN2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s4s5;s2s6;s8;s4;s7;s1s3s11;s10;s10;s14;s15;s16s17;s9;s2;s3;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17116.inp" -scrdir="/scratch/" chk=000198359.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198359 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 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 13 7 9 20 6 13 21 8 11 6 7 8 9 12 10 19 14 15 13 22 23 24 25 26 16 27 17 28 18 29 18 30 31 1.2161 1.3913 1.4082 1.0024 1.4096 1.4119 1.0244 1.2975 1.4647 1.4392 1.4085 1.4604 1.3993 1.4757 1.4949 1.0709 1.4033 1.4018 1.5229 1.1164 1.1239 1.1047 1.1052 1.097 1.3967 1.0898 1.3981 1.0901 1.3994 1.0886 1.3982 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 6 13 8 6 6 7 3 3 5 2 2 5 4 4 5 2 2 6 8 8 14 4 4 4 13 13 22 7 7 7 24 24 25 1 1 3 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 20 20 13 21 21 11 7 8 8 5 9 9 5 12 12 5 10 10 6 19 19 14 15 15 13 22 23 22 23 23 24 25 26 25 26 26 3 11 11 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 109.6609 126.2047 124.1321 125.6261 117.2508 117.1226 121.9971 106.8123 125.1158 128.0643 126.5276 125.0542 108.401 108.0849 122.1214 129.7935 126.7522 116.4539 116.7854 107.0382 122.96 130.0018 119.494 120.3166 120.1885 115.5845 111.9111 105.6094 109.3317 107.3885 106.4572 110.9218 110.9589 113.9086 105.8115 107.1376 107.6925 117.2321 123.7275 118.9558 119.7344 119.8479 120.4156 119.7204 119.8614 120.4082 120.1601 119.8747 119.9635 120.1722 119.8006 120.0244 120.0191 119.9682 120.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 20 20 7 7 20 20 13 13 21 21 6 6 21 21 11 11 8 8 8 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 2 2 2 5 5 5 4 4 5 5 8 8 15 15 8 8 14 14 4 4 22 22 23 23 10 10 27 27 10 10 28 28 14 14 29 29 15 15 30 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 9 9 9 9 6 6 6 6 13 13 13 13 8 8 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 12 5 12 6 19 6 19 5 9 5 9 1 11 1 11 5 10 13 22 23 3 9 3 9 2 12 2 12 4 10 4 10 2 19 2 19 24 25 26 24 25 26 14 15 14 15 16 27 16 27 17 28 17 28 1 3 1 3 1 3 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 0.2959 -179.5387 179.7582 -0.0764 0.0317 -179.9968 -179.4441 0.5274 28.7657 -152.9155 -150.9699 27.3489 -177.5462 5.6743 2.1898 -174.5898 -2.3014 178.8014 62.0491 -63.9788 -179.4097 179.069 0.5193 -0.0001 -178.5498 -0.4952 179.3225 178.5376 -1.6447 -32.3295 146.5646 148.8024 -32.3036 -178.9169 1.1143 -0.3406 179.6906 139.4118 -103.2779 18.444 -40.3836 76.9267 -161.3514 123.0776 -56.5808 -55.9326 124.409 179.7495 -0.7841 -0.5916 178.8748 -179.513 1.6326 0.831 -178.0234 120.3093 -63.134 -112.3595 64.1972 2.7573 179.314 -0.0473 179.4819 -179.5107 0.0186 -0.4327 -179.8215 178.4153 -0.9735 0.4446 179.9184 -179.0842 0.3896 -0.2033 -179.6769 179.1841 -0.2895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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= 9045 NPrTT= 46777 LenC2= 8301 LenP2D= 27821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.21D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00706 0.00836 0.01240 0.01330 0.01571 0.01683 0.01695 0.01737 0.01804 0.01860 0.02076 0.02082 0.02102 0.02106 0.02107 0.02117 0.02117 0.02128 0.02210 0.02806 0.03499 0.03832 0.04146 0.06574 0.07244 0.07418 0.07740 0.11575 0.12372 0.15451 0.15857 0.15891 0.15984 0.15990 0.16000 0.16000 0.16009 0.16052 0.16232 0.16344 0.18124 0.21553 0.21996 0.22009 0.22839 0.23474 0.23611 0.24649 0.24973 0.25008 0.25206 0.26837 0.29210 0.30009 0.31163 0.32004 0.32995 0.33222 0.33332 0.33861 0.34189 0.34802 0.34827 0.34960 0.34984 0.35047 0.35372 0.36498 0.37183 0.37789 0.41142 0.41543 0.41677 0.41888 0.43238 0.43571 0.44101 0.45060 0.45540 0.45678 0.45897 0.46672 0.47092 0.48134 0.64784 0.88373 RFO step: Lambda=-5.20305784D-08. 1 2 3 0.00667258 0.00007900 0.00000001 0.00007627 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D72 D73 D74 D75 D76 D77 2.38467 2.63005 2.64384 1.92543 2.67045 2.64641 1.93472 2.50262 2.80367 2.75096 2.67600 2.79478 2.64211 2.84233 2.83324 2.05379 2.68430 2.68555 2.91096 2.10474 2.07839 2.07915 2.09194 2.09130 2.66855 2.07063 2.66402 2.06818 2.67221 2.07107 2.67634 2.07082 2.07104 1.94242 2.16637 2.17324 2.18918 2.08038 2.00963 2.07543 1.86449 2.16250 2.25609 2.18821 2.20457 1.88942 1.86627 2.11321 2.30305 2.15840 2.02900 2.09495 1.86187 2.13668 2.28458 2.12016 2.08752 2.07457 1.97229 1.94537 1.89148 1.88084 1.86122 1.91028 1.92673 1.96036 1.94147 1.86587 1.88306 1.88295 2.11719 2.16640 1.99958 2.10425 2.08416 2.09440 2.10409 2.06173 2.11727 2.09736 2.09138 2.09440 2.09830 2.09149 2.09339 2.08770 2.09769 2.09778 0.01690 -3.09016 3.10877 0.00170 -0.00331 3.12870 -3.09494 0.03707 0.69012 -2.50488 -2.55232 0.53587 3.09659 -0.03961 0.05223 -3.08397 -0.08218 3.10352 1.27967 -0.84156 -2.94476 3.11786 0.02157 -0.01001 -3.10630 -0.02306 3.07876 3.10382 -0.07754 -0.62965 2.46624 2.52890 -0.65839 -3.10710 0.04518 -0.01136 3.14093 2.83788 -1.36469 0.74796 -0.25928 1.82133 -2.34921 2.58403 -0.51046 -0.51515 2.67354 -3.09997 0.01243 -0.00514 3.10726 3.10831 -0.01845 0.01259 -3.11418 1.95665 -1.19051 -2.16930 0.96673 -0.11971 3.01632 -0.00599 3.12525 -3.11822 0.01302 -0.00893 3.13617 3.11736 -0.02073 0.00975 -3.13802 -3.12146 0.01394 -0.00234 -3.13774 3.13575 0.00035 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00005 -0.00011 0.00004 -0.00012 0.00004 0.00003 -0.00004 -0.00002 -0.00002 -0.00007 0.00003 0.00001 0.00000 0.00031 -0.00020 -0.00011 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00008 -0.00013 0.00006 -0.00002 0.00001 0.00004 -0.00007 0.00004 0.00026 -0.00029 -0.00006 0.00004 0.00002 -0.00007 0.00004 0.00004 0.00016 0.00009 -0.00024 -0.00007 0.00002 0.00004 -0.00021 0.00015 0.00005 0.00022 -0.00007 -0.00003 -0.00005 -0.00007 0.00000 0.00045 0.00009 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0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00006 0.00001 0.00005 -0.00007 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00001 -0.00003 0.00000 -0.00004 -0.00002 0.00014 -0.00002 -0.00005 -0.00008 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00012 0.00023 0.00005 0.00016 -0.00013 0.00015 -0.00006 0.00022 0.00005 -0.00002 -0.00015 -0.00021 -0.00018 -0.00022 0.00000 -0.00003 -0.00017 -0.00001 0.00010 0.00010 0.00013 -0.00007 -0.00001 0.00009 0.00014 -0.00007 -0.00018 -0.00023 -0.00035 0.00006 -0.00010 0.00025 0.00009 0.00014 -0.00017 0.00008 -0.00023 -0.00014 -0.00013 -0.00002 -0.00001 0.00000 0.00011 0.00003 -0.00004 0.00018 0.00010 -0.00010 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-0.00013 0.00018 0.00004 -0.00002 -0.00011 -0.00018 -0.00027 -0.00019 -0.00014 -0.00003 0.00002 0.00017 0.00029 0.00002 0.00014 0.00015 -0.00003 -0.00048 -0.00053 -0.00044 0.00003 -0.00002 -0.00037 -0.00042 0.00001 0.00016 0.00044 0.00060 0.00037 0.00056 -0.00013 0.00006 -0.00002 0.00007 0.00002 0.00012 -0.02530 -0.02533 -0.02506 -0.02548 -0.02551 -0.02523 -0.00189 -0.00170 -0.00207 -0.00188 0.00012 -0.00040 -0.00006 -0.00059 -0.00010 0.00000 0.00010 0.00019 0.00016 0.00004 0.00021 0.00009 0.00009 -0.00003 -0.00004 -0.00014 0.00049 0.00039 -0.00003 0.00002 -0.00013 -0.00008 0.00010 -0.00001 0.00020 0.00009 -0.00007 0.00005 -0.00011 0.00000 2.38467 2.63000 2.64384 1.92543 2.67044 2.64642 1.93472 2.50259 2.80367 2.75086 2.67602 2.79463 2.64217 2.84236 2.83318 2.05378 2.68428 2.68549 2.91099 2.10475 2.07840 2.07948 2.09175 2.09117 2.66855 2.07066 2.66405 2.06818 2.67221 2.07107 2.67632 2.07082 2.07104 1.94248 2.16626 2.17329 2.18921 2.08036 2.00964 2.07540 1.86454 2.16273 2.25583 2.18817 2.20460 1.88943 1.86622 2.11328 2.30303 2.15857 2.02915 2.09464 1.86181 2.13669 2.28464 2.11993 2.08769 2.07462 1.97255 1.94532 1.89145 1.88076 1.86114 1.91025 1.92716 1.96059 1.94117 1.86550 1.88280 1.88320 2.11718 2.16633 1.99966 2.10425 2.08415 2.09441 2.10405 2.06180 2.11723 2.09733 2.09141 2.09439 2.09830 2.09151 2.09337 2.08773 2.09767 2.09777 0.01691 -3.09029 3.10894 0.00175 -0.00333 3.12860 -3.09512 0.03680 0.68992 -2.50502 -2.55235 0.53589 3.09676 -0.03932 0.05225 -3.08383 -0.08204 3.10349 1.27919 -0.84208 -2.94520 3.11789 0.02156 -0.01038 -3.10671 -0.02306 3.07892 3.10426 -0.07695 -0.62929 2.46680 2.52877 -0.65833 -3.10713 0.04526 -0.01134 3.14105 2.81258 -1.39003 0.72289 -0.28476 1.79582 -2.37444 2.58215 -0.51215 -0.51722 2.67166 -3.09985 0.01202 -0.00520 3.10667 3.10821 -0.01846 0.01268 -3.11399 1.95681 -1.19047 -2.16909 0.96682 -0.11962 3.01628 -0.00602 3.12511 -3.11772 0.01341 -0.00896 3.13618 3.11723 -0.02081 0.00985 -3.13804 -3.12126 0.01403 -0.00240 -3.13770 3.13564 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.044754 0.006673 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.172776e-07 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 R32 R33 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 13 7 9 20 6 13 21 8 11 6 7 8 9 12 10 19 14 15 13 22 23 24 25 26 16 27 17 28 18 29 18 30 31 1.2619 1.3918 1.3991 1.0189 1.4131 1.4004 1.0238 1.3243 1.4836 1.4557 1.4161 1.4789 1.3981 1.5041 1.4993 1.0868 1.4205 1.4211 1.5404 1.1138 1.0998 1.1002 1.107 1.1067 1.4121 1.0957 1.4097 1.0944 1.4141 1.096 1.4163 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 6 6 13 8 6 6 7 3 3 5 2 2 5 4 4 5 2 2 6 8 8 14 4 4 4 13 13 22 7 7 7 24 24 25 1 1 3 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 20 20 13 21 21 11 7 8 8 5 9 9 5 12 12 5 10 10 6 19 19 14 15 15 13 22 23 22 23 23 24 25 26 25 26 26 3 11 11 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 111.2923 124.124 124.5174 125.4309 119.1969 115.1433 118.9136 106.8275 123.9023 129.2646 125.3752 126.3123 108.2559 106.9296 121.0779 131.9549 123.6671 116.2532 120.0316 106.6772 122.4229 130.8971 121.476 119.6061 118.8641 113.004 111.4616 108.3735 107.764 106.6399 109.4512 110.3934 112.3206 111.238 106.9065 107.8916 107.8849 121.3063 124.1257 114.5673 120.5649 119.4136 120.0004 120.5555 118.1285 121.3104 120.1701 119.8272 120.0 120.224 119.8333 119.9424 119.6166 120.1886 120.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 20 20 7 7 20 20 13 13 21 21 6 6 21 21 11 11 8 8 8 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 2 2 2 5 5 5 4 4 5 5 8 8 15 15 8 8 14 14 4 4 22 22 23 23 10 10 27 27 10 10 28 28 14 14 29 29 15 15 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 9 9 9 9 6 6 6 6 13 13 13 13 8 8 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 12 5 12 6 19 6 19 5 9 5 9 1 11 1 11 5 10 13 22 23 3 9 3 9 2 12 2 12 4 10 4 10 2 19 2 19 24 25 26 24 25 26 14 15 14 15 16 27 16 27 17 28 17 28 1 3 1 3 1 3 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 0.9684 -177.0532 178.1192 0.0976 -0.1896 179.2616 -177.3271 2.1241 39.5408 -143.5191 -146.2373 30.7028 177.4215 -2.2695 2.9927 -176.6982 -4.7087 177.8188 73.3199 -48.2177 -168.7225 178.6402 1.2361 -0.5736 -177.9776 -1.3215 176.3999 177.8356 -4.443 -36.0766 141.305 144.8955 -37.7229 -178.024 2.5889 -0.6508 179.962 162.5987 -78.1911 42.8547 -14.8559 104.3542 -134.5999 148.0543 -29.247 -29.516 153.1828 -177.6153 0.7119 -0.2946 178.0327 178.093 -1.0573 0.7212 -178.4292 112.1077 -68.2113 -124.2916 55.3894 -6.8588 172.8223 -0.3431 179.0635 -178.6606 0.746 -0.5114 179.689 178.6115 -1.188 0.5589 -179.7956 -178.8467 0.7989 -0.134 -179.7795 179.6654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:12,18,16,17,14,15,9,11,7,10,6,13,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:31O1NNN2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s4s5;s2s6;s8;s4;s7;s1s3s11;s10;s10;s14;s15;s16s17;s9;s2;s3;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.816213 0.000000 2.245828 3.622533 0.000000 3.482818 4.702795 3.139458 0.000000 4.321379 2.266302 2.544277 2.466558 0.000000 3.569109 2.257343 1.409566 3.128994 1.439249 0.000000 5.637809 1.391316 3.656116 3.731565 1.408454 2.286442 0.000000 4.200679 3.690993 3.118920 1.297506 1.460400 2.573391 2.579315 0.000000 4.716433 1.408161 2.492095 4.444965 2.302362 1.399279 2.288457 3.710133 0.000000 5.503324 4.390810 4.477645 2.376205 2.516969 3.816063 3.086042 1.494892 4.750268 0.000000 2.419715 4.890632 2.528740 1.464732 2.948749 2.978595 4.259868 2.417234 4.286793 3.763492 0.000000 6.925158 2.509369 5.069629 4.461641 2.611903 3.738531 1.475719 3.253554 3.695443 3.135467 5.263146 0.000000 1.216147 4.736696 1.411853 2.528106 3.141213 2.509711 4.463360 3.094559 3.766291 4.484146 1.522920 5.730320 0.000000 6.085703 4.554092 4.904970 3.468280 3.081483 4.210934 3.410136 2.503950 4.966758 1.403348 4.775216 3.393260 5.151559 0.000000 6.429432 5.398219 5.628822 2.999454 3.623594 4.982717 4.017868 2.513071 5.891081 1.401849 4.397262 3.674611 5.433511 2.431676 0.000000 7.405598 5.652859 6.298392 4.661814 4.402852 5.577339 4.500924 3.786940 6.231118 2.421701 6.048168 4.093321 6.509042 1.396744 2.801048 0.000000 7.692049 6.348595 6.876302 4.327713 4.796312 6.178923 4.973875 3.793838 6.986967 2.421403 5.757504 4.325466 6.735589 2.800705 1.398098 2.423076 0.000000 8.120345 6.458536 7.161790 5.010233 5.112342 6.428651 5.176505 4.290736 7.133416 2.795878 6.463504 4.508780 7.197528 2.423491 2.423806 1.399409 1.398249 0.000000 5.024049 2.184152 2.916438 5.355758 3.352624 2.243035 3.305234 4.724243 1.070875 5.797615 5.005222 4.647049 4.257170 5.949210 6.956917 7.202165 8.051102 8.158781 0.000000 6.754458 1.002437 4.541440 5.672333 3.236101 3.219615 2.142024 4.625173 2.138199 5.187014 5.862995 2.802989 5.700390 5.252186 6.117219 6.217188 6.958610 7.002661 2.554183 0.000000 2.441565 4.041581 1.024389 4.106354 3.389768 2.087720 4.341910 4.064580 2.735515 5.344333 3.445332 5.794391 2.088399 5.595430 6.561003 6.965453 7.760946 7.936468 2.803355 4.856542 0.000000 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85926 0.97193 0.83014 1.07553 1.21935 1.11812 0.30309 0.34197 0.35423 1.15917 0.83115 0.83376 0.71601 1.00141 1.00682 1.10793 0.16632 0.14952 0.41411 1.15914 0.83111 0.82422 0.72851 1.05835 0.97054 1.09595 0.29927 0.09181 0.34433 1.15977 0.83026 0.88330 0.76697 0.96280 1.09383 0.85881 0.02424 0.18214 0.24493 1.17419 0.81388 0.73947 0.43852 0.88070 0.90729 0.87881 -0.03181 -0.04963 0.21618 1.17427 0.81403 0.75321 0.31708 0.87849 0.88017 0.85170 -0.02706 -0.07451 0.18095 1.17433 0.81394 0.75549 0.33571 0.86578 0.86249 0.84554 -0.07665 0.02230 0.15547 1.17436 0.81371 0.76738 0.40953 0.92170 0.89642 0.76826 -0.03269 0.12453 0.22889 1.17422 0.81431 0.74010 0.49486 0.86541 0.88764 0.88135 0.16603 0.12175 0.26650 1.17434 0.81379 0.75559 0.43341 0.91020 0.81124 0.89314 -0.15433 0.10408 -0.14590 1.17427 0.81417 0.73418 0.67540 0.80788 0.96131 0.90086 0.07958 0.25532 0.16238 1.17412 0.81428 0.72168 0.71829 0.89585 0.93491 0.93147 0.16552 0.22157 0.22319 1.17454 0.81405 0.79554 0.24561 0.83077 0.83073 0.83175 0.12578 0.10889 0.13296 1.17436 0.81397 0.75224 0.54288 0.93478 0.79618 0.89881 0.10259 0.23277 0.16936 1.17437 0.81397 0.75311 0.54960 0.92464 0.79238 0.90783 0.05612 0.20989 0.23644 1.17438 0.81411 0.75532 0.50915 0.92360 0.79460 0.90450 -0.01796 0.21890 0.15222 1.17438 0.81411 0.75520 0.51510 0.93249 0.79406 0.89561 0.05900 0.21663 0.07467 1.17439 0.81413 0.75547 0.52474 0.94354 0.79077 0.88531 0.13983 0.18985 0.02627 0.51883 0.20471 0.50112 0.19078 0.48958 0.19171 0.50330 0.26365 0.50283 0.23858 0.50602 0.23241 0.50560 0.22765 0.51258 0.27079 0.51806 0.22544 0.51642 0.22336 0.51954 0.24898 0.51939 0.25014 0.51938 0.24890 1.7710 7.3299 1.5035 7.6893 -102.5447 -100.0754 -100.5369 -14.0798 -1.8989 -5.1854 -1.4923 0.9769 0.5154 -14.0798 -1.8989 -5.1854 62.5975 74.8780 -4.6352 -0.5561 47.5780 1.9984 6.8402 -4.8655 25.5204 11.4332 -3646.3703 -1418.8522 -485.4594 -289.8251 -39.9887 -148.0352 -23.9860 -16.2745 -65.6675 -989.8516 -676.2930 -361.3962 -128.7685 -34.6226 -4.8263 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 0 226.1692999999999 AuxInfo=1/0/N:12,18,16,17,14,15,9,11,7,10,6,13,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:31O1NNN2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s4s5;s2s6;s8;s4;s7;s1s3s11;s10;s10;s14;s15;s16s17;s9;s2;s3;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.860566 0.000000 2.321664 3.618607 0.000000 3.468216 4.685373 3.082075 0.000000 4.401725 2.256124 2.549131 2.472377 0.000000 3.638183 2.243858 1.413140 3.110168 1.455745 0.000000 5.715823 1.391764 3.672924 3.749947 1.416079 2.306083 0.000000 4.259740 3.705935 3.099708 1.324327 1.478935 2.590017 2.616007 0.000000 4.774664 1.399062 2.508352 4.426181 2.312831 1.398144 2.304021 3.730742 0.000000 5.519885 4.497864 4.432952 2.399641 2.579647 3.852555 3.225607 1.499288 4.820035 0.000000 2.479183 4.723767 2.475444 1.483640 2.864212 2.871393 4.142313 2.419705 4.143371 3.781651 0.000000 7.045129 2.522002 5.124508 4.553529 2.667486 3.792995 1.504096 3.358908 3.724912 3.404754 5.196564 0.000000 1.261912 4.701185 1.400419 2.521967 3.167515 2.500532 4.477044 3.137103 3.736205 4.503858 1.540412 5.793308 0.000000 6.364005 4.444207 4.965586 3.648412 3.048707 4.231704 3.293306 2.547472 4.931704 1.420473 4.925088 3.289790 5.357125 0.000000 6.179794 5.789967 5.517932 2.853912 3.826562 5.089088 4.459674 2.524430 6.127514 1.421132 4.307927 4.389668 5.286588 2.446697 0.000000 7.613902 5.686452 6.340563 4.808503 4.445385 5.638720 4.539910 3.841217 6.280950 2.460065 6.184190 4.198212 6.672287 1.412135 2.824742 0.000000 7.461772 6.786017 6.781299 4.236599 5.007827 6.305569 5.440778 3.823865 7.254761 2.458444 5.703755 5.099579 6.615825 2.823715 1.409737 2.446388 0.000000 8.104134 6.747117 7.138365 5.050043 5.263148 6.541328 5.478903 4.343770 7.325748 2.845141 6.516279 5.022109 7.221599 2.449660 2.450144 1.414070 1.416258 0.000000 5.096765 2.183816 2.963876 5.352269 3.382373 2.263992 3.329907 4.763509 1.086819 5.878367 4.880497 4.674278 4.237444 5.939093 7.191598 7.268043 8.320132 8.358925 0.000000 6.811799 1.018895 4.560008 5.664917 3.236470 3.224633 2.136862 4.651013 2.147337 5.317493 5.692990 2.775631 5.674164 5.126872 6.583450 6.254236 7.489952 7.352004 2.560530 0.000000 2.496267 4.079793 1.023810 4.028060 3.400507 2.111084 4.381260 4.027231 2.801254 5.264330 3.397659 5.867249 2.056144 5.634716 6.390753 6.973841 7.597839 7.856441 2.916476 4.927559 0.000000 3.188008 4.213765 2.697460 2.156589 2.714305 2.712926 3.735696 2.687977 3.738388 4.111864 1.113780 4.756812 2.158766 5.210197 4.711441 6.512076 6.117601 6.900641 4.457821 5.102363 3.644311 0.000000 2.566389 5.797080 3.367158 2.107019 3.938820 3.944169 5.194307 3.303109 5.193576 4.497987 1.099838 6.158483 2.133730 5.745868 4.734452 6.909736 6.094050 7.063569 5.866181 6.750215 4.172145 1.807206 0.000000 7.044905 3.409000 5.385153 4.140068 2.847067 4.191491 2.150851 3.039580 4.436690 2.847907 4.966365 1.100241 5.807910 3.002596 3.559606 3.796114 4.243125 4.348150 5.457895 3.802441 6.235639 4.599946 5.817438 0.000000 7.691176 2.992520 5.695447 5.221733 3.307032 4.378924 2.180024 3.934532 4.226270 3.660121 6.002628 1.107009 6.471012 3.098756 4.670618 3.764823 5.130847 4.746775 5.114322 3.090130 6.340056 5.685388 6.988585 1.773245 0.000000 7.684980 2.750349 5.744678 5.336642 3.439566 4.374440 2.166320 4.250013 4.055534 4.426439 5.791840 1.106666 6.425285 4.386931 5.305383 5.225267 6.009920 5.978146 4.874045 2.677424 6.468651 5.167866 6.720733 1.784201 1.789592 0.000000 6.224753 3.732768 4.538730 3.970149 2.736518 3.703137 2.819725 2.760574 4.203031 2.178797 5.029035 3.061526 5.200599 1.095732 3.439267 2.177635 3.919210 3.441953 5.140175 4.375515 5.085007 5.239988 5.969896 3.156779 2.748098 4.146437 0.000000 5.867569 6.171917 5.534233 2.544806 4.096938 5.257869 4.876645 2.699178 6.389887 2.164239 3.873267 4.917154 5.049595 3.429098 1.094434 3.918780 2.188314 3.450121 7.433274 7.007364 6.458737 4.296943 4.082835 4.038917 5.390408 5.724769 4.330148 0.000000 8.355406 6.017046 6.943079 5.761033 5.103027 6.192485 5.022536 4.720881 6.669054 3.450451 7.080258 4.622375 7.426711 2.175963 3.920595 1.095962 3.440858 2.179563 7.584882 6.467686 7.473323 7.384419 7.861794 4.412227 3.948074 5.602607 2.505155 5.014490 0.000000 8.113798 7.781001 7.651009 4.901744 5.957198 7.247129 6.416408 4.697009 8.240159 3.449087 6.325919 6.016057 7.340855 3.919545 2.173764 3.440060 1.095832 2.180806 9.310250 8.482936 8.490081 6.759227 6.557892 5.078092 6.092214 6.852957 5.015014 2.523763 4.347562 0.000000 9.141158 7.719247 8.205911 6.117787 6.334630 7.607576 6.472482 5.439648 8.349321 3.941086 7.591322 5.898272 8.291408 3.443216 3.443182 2.181574 2.183601 1.095945 9.370050 8.264458 8.896512 7.985397 8.101714 5.232779 5.510886 6.802518 4.347832 4.359017 2.513182 2.514402 0.000000 0.6450108 0.3271583 0.2423175 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= 201 202 202 202 202 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 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= 9045 NPrTT= 46777 LenC2= 8273 LenP2D= 27651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.46D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -779.449947251395 -779.428421832451 0.021525418945 -779.621392441123 -0.192970608672 -779.658560203059 -0.037167761936 -779.735111210130 -0.076551007071 -779.738038181093 -0.002926970963 -779.738957826700 -0.000919645607 -779.739110848459 -0.000153021759 -779.739129216114 -0.000018367655 -779.739178498475 -0.000049282361 -779.739178287944 0.000000210532 -779.739178842078 -0.000000554134 -779.739178958035 -0.000000115956 -779.739178992407 -0.000000034373 -779.739178995491 -0.000000003084 -779.739178995658 -0.000000000167 -779.739178995641 0.000000000017 -779.739178995657 -0.000000000016 -779.739178996 18 7.766200690954e+02 -4.320453611640e+03 1.511906427897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96782510e-01 2.88382405e+00 5.91526343e-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 7 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 -0.042977291 -0.052385775 -0.028005213 -0.006109102 -0.024957058 -0.007094401 0.015983263 0.003929426 0.007052606 0.001727467 -0.018015533 0.002042456 -0.005944909 0.002294592 -0.000651831 -0.012031229 0.006463076 0.001186134 -0.006598799 0.006550124 -0.000468567 0.010259374 0.012571118 -0.001490029 0.010494484 -0.003586497 0.002617526 -0.010716057 -0.001478406 0.002545646 0.001515729 -0.014544705 0.011633629 0.017329391 -0.000559379 0.004429871 0.018205118 0.045666714 0.013636446 -0.003391979 0.004172375 -0.003126248 -0.001015109 -0.005372848 0.005113582 0.003328147 0.003792343 -0.009538443 0.005755671 -0.004596977 0.007525241 0.010801875 0.000893358 -0.002330058 -0.009614729 0.006730095 -0.002002135 0.003110844 0.013841088 0.003642563 -0.000684891 -0.006224049 0.001051559 0.000793132 0.003076350 -0.003022870 -0.004155829 0.013452281 -0.003794588 -0.000026568 0.001042546 -0.000604677 0.001922553 0.000959479 0.000238381 -0.002940293 0.005026260 0.001444552 -0.002903804 0.001700064 -0.002132176 -0.002444656 -0.001060074 0.002216390 0.001843351 0.001826718 -0.004381841 0.003416692 -0.001578491 0.003169008 0.005068153 0.000371785 -0.000902510 0.052385775 0.011390159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -779.752869118888 -779.753226360411 -0.000357241523 -779.753224614859 0.000001745553 -779.753227012142 -0.000002397283 -779.753260092274 -0.000033080132 -779.753260052657 0.000000039616 -779.753260345929 -0.000000293271 -779.753260478136 -0.000000132207 -779.753260507703 -0.000000029567 -779.753260508256 -0.000000000553 -779.753260508360 -0.000000000104 -779.753260508362 -0.000000000002 -779.753260508365 -0.000000000003 -779.753260508 13 7.759444848379e+02 -4.295191614080e+03 1.499661780572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734154 -14.065244 -14.038131 -13.988636 -10.001532 -9.956933 -9.952462 -9.950043 -9.940189 -9.922657 -9.915791 -9.915641 -9.913544 -9.909105 -9.908306 -9.907554 -9.906176 -9.901932 -0.948826 -0.919365 -0.860775 -0.837085 -0.775415 -0.729751 -0.712624 -0.692249 -0.674668 -0.649906 -0.637325 -0.586882 -0.575526 -0.548076 -0.545302 -0.525505 -0.493834 -0.477002 -0.453811 -0.449978 -0.429327 -0.427387 -0.412634 -0.404188 -0.400110 -0.387161 -0.382462 -0.376119 -0.372132 -0.361566 -0.356204 -0.352784 -0.341320 -0.334855 -0.327271 -0.304353 -0.299226 -0.283797 -0.268797 -0.227400 -0.223264 -0.217475 -0.197028 -0.193126 -0.185907 -0.075774 -0.039604 -0.034716 -0.023727 -0.002827 0.030686 0.048351 0.068618 0.079338 0.098523 0.105082 0.111425 0.115109 0.127856 0.131507 0.135417 0.138517 0.142460 0.148818 0.162476 0.168442 0.169520 0.174119 0.182835 0.187232 0.189634 0.203938 0.210546 0.220618 0.227580 0.232092 0.241868 0.254783 0.263890 0.268655 0.274387 0.282261 0.284190 0.290959 0.303775 0.310540 0.319404 0.324229 0.329019 0.339579 0.344444 0.351583 0.362327 0.365871 0.370342 0.376703 0.383107 0.386702 0.390228 0.396721 0.405582 0.413654 0.416799 0.426332 0.433242 0.438557 0.443644 0.447158 0.463016 0.492829 0.499259 0.504118 0.515382 0.528591 0.532788 0.536084 0.540901 0.554512 0.576833 0.591390 0.600331 0.628214 0.632519 0.639315 0.646116 0.653042 0.673626 0.695310 0.704681 0.716835 0.730958 0.747430 0.783750 0.793426 0.807214 0.821726 0.838910 0.847151 0.863149 0.891988 0.902688 0.920038 0.924796 0.932649 0.953876 0.967515 0.977866 1.009960 1.035888 1.056248 1.061169 1.071799 1.097655 1.118650 1.128479 1.139454 1.152827 1.167820 1.200750 1.208486 1.261914 1.280258 1.292148 1.302718 1.351003 1.402835 1.469562 1.499164 1.522463 1.663035 22.297497 22.432143 22.452941 22.542225 22.557942 22.570851 22.596978 22.608987 22.647647 22.660413 22.685063 22.719664 22.755192 22.779454 31.444355 31.503051 31.569158 41.549193 29.117584 22.045452 22.044523 22.046510 15.957830 15.956013 15.955165 15.953639 15.955710 15.955879 15.952615 15.953715 15.955726 15.956012 15.955661 15.954428 15.955734 15.954309 2.433795 1.847161 2.070059 1.938851 1.512614 1.729059 1.574678 1.607411 1.610909 1.671943 1.597097 1.611603 1.696210 1.501096 1.481938 1.501445 1.401248 1.309317 1.340606 1.699895 1.393847 1.273140 1.406685 1.130293 1.341604 1.407032 1.298659 1.389428 1.192302 1.244752 1.600599 1.425426 1.686523 1.514450 1.138061 1.460351 1.384486 1.399568 1.691147 1.149724 1.298848 1.867990 2.054468 1.732559 1.726861 1.641192 1.564351 1.818427 1.687706 1.744810 1.260266 1.769336 1.297734 1.159573 1.219302 1.546142 1.188014 1.460813 1.263769 1.252537 1.092878 1.223650 1.354123 1.345021 1.585069 1.481096 1.355361 1.202570 1.848705 1.547593 1.332171 1.060468 1.525983 1.593456 1.184238 1.573076 1.469264 1.321880 1.469838 1.530466 1.640376 1.743460 1.534281 1.520310 1.846005 1.727942 1.614189 1.929106 1.660606 1.684459 1.490951 2.119703 1.956765 1.671361 1.383451 2.129558 1.673305 1.750571 2.129301 1.933472 1.857504 2.240051 1.710452 2.235794 1.691209 2.068387 2.238614 2.195989 1.977911 2.336664 2.445446 3.028211 1.819431 2.333752 1.973300 2.167404 2.394283 2.485372 2.242212 2.663934 2.240057 2.185167 3.017716 2.373470 2.129138 1.840688 2.245063 2.573443 2.406860 2.639738 2.319505 2.522088 2.442877 2.514610 2.641353 2.700567 2.375181 2.465531 2.791582 2.752663 2.883773 2.827386 2.748638 2.930754 2.884800 2.932235 2.835894 2.833757 2.970551 2.882641 2.699867 2.739716 2.796407 2.652008 2.732013 2.632317 2.736052 2.796778 2.946512 2.768982 2.824472 2.830200 2.862881 2.844040 2.816335 3.673910 3.817389 2.952650 4.072498 5.125579 57.411438 57.405080 57.405874 57.412859 57.405983 57.409855 57.395038 57.395495 57.398025 57.398517 57.397173 57.394794 57.388680 57.380260 80.073285 80.073258 80.067056 105.845726 7.759444848379D+02 PT4380.600S Fri Nov 3 16:41:55 2017 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 N 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 -0.206054 -0.386190 -0.403223 -0.007041 0.032399 0.251664 0.245589 -0.072097 -0.412164 0.404448 -0.565354 -0.800893 0.109377 -0.417947 -0.418351 -0.228828 -0.231254 -0.244293 0.276465 0.308093 0.318705 0.233054 0.258584 0.261568 0.266747 0.216624 0.256502 0.260214 0.231475 0.230463 0.231717 0.00000 -9.95693 -9.95246 -9.95004 -9.94019 -9.92266 -9.91579 -9.91564 -9.91354 -9.90911 -9.90831 -9.90755 -9.90618 -9.90193 -0.94883 -0.91937 -0.86078 -0.83708 -0.77541 -0.72975 -0.71262 -0.69225 -0.67467 -0.64991 -0.63733 -0.58688 -0.57553 -0.54808 -0.54530 -0.52550 -0.49383 -0.47700 -0.45381 -0.44998 -0.42933 -0.42739 -0.41263 -0.40419 -0.40011 -0.38716 -0.38246 -0.37612 -0.37213 -0.36157 -0.35620 -0.35278 -0.34132 -0.33486 -0.32727 -0.30435 -0.29923 -0.28380 -0.26880 -0.22740 -0.22326 -0.21748 -0.19703 -0.19313 -0.18591 -0.07577 -0.03960 -0.03472 -0.02373 -0.00283 0.03069 0.04835 0.06862 0.07934 0.09852 0.10508 0.11142 0.11511 0.12786 0.13151 0.13542 0.13852 0.14246 0.14882 0.16248 0.16844 0.16952 0.17412 0.18283 0.18723 0.18963 0.20394 0.21055 0.22062 0.22758 0.23209 0.24187 0.25478 0.26389 0.26865 0.27439 0.28226 0.28419 0.29096 0.30378 0.31054 0.31940 0.32423 0.32902 0.33958 0.34444 0.35158 0.36233 0.36587 0.37034 0.37670 0.38311 0.38670 0.39023 0.39672 0.40558 0.41365 0.41680 0.42633 0.43324 0.43856 0.44364 0.44716 0.46302 0.49283 0.49926 0.50412 0.51538 0.52859 0.53279 0.53608 0.54090 0.55451 0.57683 0.59139 0.60033 0.62821 0.63252 0.63932 0.64612 0.65304 0.67363 0.69531 0.70468 0.71683 0.73096 0.74743 0.78375 0.79343 0.80721 0.82173 0.83891 0.84715 0.86315 0.89199 0.90269 0.92004 0.92480 0.93265 0.95388 0.96751 0.97787 1.00996 1.03589 1.05625 1.06117 1.07180 1.09766 1.11865 1.12848 1.13945 1.15283 1.16782 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85918 0.97584 0.85072 1.06214 1.13806 1.17403 0.33191 0.31678 0.39363 1.15917 0.83115 0.83374 0.71686 1.00628 1.00287 1.10418 0.15672 0.15853 0.39914 1.15913 0.83112 0.82451 0.72337 1.08706 0.97945 1.06074 0.33154 0.09030 0.28836 1.15985 0.83020 0.88594 0.80422 0.94064 1.08616 0.85368 0.04650 0.19470 0.25039 1.17423 0.81388 0.73653 0.48920 0.87358 0.90059 0.86894 -0.01796 -0.08167 0.21451 1.17428 0.81405 0.75095 0.33346 0.87757 0.86642 0.86040 -0.02605 -0.07158 0.18108 1.17436 0.81400 0.75245 0.37153 0.84645 0.87123 0.84290 -0.05612 0.01197 0.15420 1.17442 0.81371 0.76613 0.43348 0.91165 0.87932 0.76924 -0.04264 0.10241 0.20613 1.17424 0.81431 0.74154 0.49938 0.87213 0.87718 0.87774 0.16177 0.11098 0.25672 1.17437 0.81382 0.75264 0.46797 0.89474 0.86386 0.83865 -0.10119 -0.03597 -0.00036 1.17428 0.81415 0.73452 0.67878 0.80070 0.97666 0.88681 0.06504 0.27680 0.15238 1.17416 0.81432 0.72214 0.71801 0.89325 0.93331 0.91749 0.16389 0.24682 0.19531 1.17460 0.81408 0.79413 0.25925 0.80358 0.82118 0.83703 0.13945 0.09724 0.15987 1.17439 0.81397 0.75239 0.56294 0.92182 0.85326 0.83595 0.08485 0.20488 0.18093 1.17440 0.81398 0.75445 0.56478 0.91618 0.84753 0.84131 0.04900 0.18762 0.23514 1.17441 0.81413 0.75415 0.52307 0.91085 0.85311 0.84308 0.00767 0.16224 0.19645 1.17441 0.81413 0.75431 0.53237 0.91994 0.85413 0.83129 0.05503 0.16377 0.13332 1.17443 0.81415 0.75612 0.53712 0.93203 0.84057 0.82506 0.14591 0.09578 0.12051 0.51147 0.21722 0.49422 0.19172 0.48957 0.19199 0.50571 0.26449 0.51217 0.22785 0.50644 0.22089 0.50681 0.25313 0.50837 0.26819 0.51590 0.23048 0.51125 0.21657 0.51634 0.25743 0.51589 0.25677 0.51594 0.25558 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 N 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 -0.234815 -0.368655 -0.375592 -0.052274 0.028165 0.239432 0.217032 -0.013844 -0.385995 0.331472 -0.560131 -0.778687 0.099604 -0.385375 -0.384386 -0.239164 -0.232696 -0.241676 0.271309 0.314057 0.318444 0.229798 0.259979 0.272669 0.240054 0.223437 0.253612 0.272182 0.226234 0.227334 0.228478 0.00000 6.27039891e-01 3.16651181e+00 3.42927643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5938 8.0485 0.8716 8.2509 -101.8030 -99.0709 -102.3327 -17.6179 -1.0865 -5.0289 -0.7341 1.9979 -1.2638 -17.6179 -1.0865 -5.0289 55.0512 92.8039 -5.9369 14.9880 48.5577 -13.2099 -8.5323 -0.9179 21.1592 6.4624 -3677.1977 -1613.7333 -449.0140 -273.2323 -0.4915 -166.1743 -15.4432 38.4801 -17.4873 -1005.1349 -680.9630 -371.2007 -105.1466 -11.3256 27.9742 0 -779.7532605 4.871E-9 1.08E-5 -0.5457984,1.485407,-0.9396086,-13.0984525,-0.8077866,-3.7388941 C01 [X(C14H13N3O1)] 0.6270399 3.1665118 0.3429276 @ 0.000006605 0.000007981 -0.000004620 -0.000005534 -0.000002638 0.000008450 0.000006257 0.000007562 -0.000002207 -0.000012378 0.000014354 -0.000001547 0.000023881 0.000003198 0.000012677 -0.000004378 -0.000009921 0.000002344 0.000005938 -0.000001431 -0.000023402 -0.000020731 -0.000013775 -0.000009351 -0.000010501 -0.000000152 0.000020779 0.000009354 -0.000007270 0.000008751 0.000037975 -0.000004864 -0.000016054 -0.000016831 0.000032498 -0.000014511 -0.000019694 -0.000016606 -0.000009821 -0.000001270 0.000000695 -0.000001611 -0.000007035 0.000005486 -0.000005807 0.000002534 0.000006821 -0.000000477 0.000003754 0.000001658 -0.000008173 -0.000002276 0.000003637 -0.000000152 0.000001094 0.000000934 0.000000968 0.000002351 -0.000002220 0.000005681 0.000001213 0.000002728 -0.000003468 -0.000007560 -0.000003469 -0.000002602 -0.000000921 -0.000006082 -0.000008300 0.000003206 -0.000003448 0.000038837 -0.000001522 -0.000020393 0.000016058 0.000001380 -0.000010321 0.000010858 0.000000719 0.000003130 -0.000002524 0.000001398 -0.000002890 -0.000007598 -0.000000311 0.000008141 0.000003747 0.000002291 0.000001681 -0.000005979 0.000000993 0.000004975 -0.000000944 226.1692999999999 AuxInfo=1/0/N:12,18,16,17,14,15,9,11,7,10,6,13,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:31O1NNN2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s4s5;s2s6;s8;s4;s7;s1s3s11;s10;s10;s14;s15;s16s17;s9;s2;s3;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000198359 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,9,11,7,10,6,13,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:31O1NNN2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s4s5;s2s6;s8;s4;s7;s1s3s11;s10;s10;s14;s15;s16s17;s9;s2;s3;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20605.inp" -scrdir="/scratch/" chk=000198359-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 000198359 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 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000077 0.000018 0.017071 0.003231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.313608e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.8320930439 206 484 206 63 63 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 0 226.1692999999999 AuxInfo=1/0/N:12,18,16,17,14,15,9,11,7,10,6,13,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:31O1NNN2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s4s5;s2s6;s8;s4;s7;s1s3s11;s10;s10;s14;s15;s16s17;s9;s2;s3;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.860566 0.000000 2.321663 3.618608 0.000000 3.468215 4.685373 3.082074 0.000000 4.401725 2.256124 2.549131 2.472378 0.000000 3.638182 2.243858 1.413140 3.110167 1.455745 0.000000 5.715822 1.391764 3.672924 3.749947 1.416079 2.306083 0.000000 4.259740 3.705935 3.099708 1.324327 1.478936 2.590017 2.616007 0.000000 4.774664 1.399063 2.508352 4.426181 2.312831 1.398145 2.304021 3.730742 0.000000 5.519885 4.497865 4.432953 2.399641 2.579648 3.852555 3.225608 1.499288 4.820035 0.000000 2.479183 4.723768 2.475444 1.483639 2.864212 2.871393 4.142313 2.419705 4.143371 3.781651 0.000000 7.045129 2.522002 5.124508 4.553529 2.667486 3.792995 1.504096 3.358909 3.724912 3.404755 5.196564 0.000000 1.261912 4.701186 1.400419 2.521966 3.167516 2.500532 4.477044 3.137103 3.736206 4.503858 1.540413 5.793309 0.000000 6.364004 4.444207 4.965586 3.648411 3.048706 4.231704 3.293305 2.547471 4.931704 1.420472 4.925087 3.289790 5.357125 0.000000 6.179794 5.789967 5.517932 2.853912 3.826562 5.089088 4.459674 2.524430 6.127514 1.421132 4.307926 4.389669 5.286588 2.446697 0.000000 7.613901 5.686452 6.340563 4.808503 4.445385 5.638719 4.539910 3.841217 6.280950 2.460064 6.184190 4.198212 6.672287 1.412135 2.824743 0.000000 7.461772 6.786017 6.781300 4.236599 5.007827 6.305569 5.440778 3.823865 7.254761 2.458443 5.703755 5.099580 6.615825 2.823715 1.409738 2.446388 0.000000 8.104134 6.747118 7.138365 5.050043 5.263148 6.541329 5.478904 4.343770 7.325749 2.845141 6.516279 5.022110 7.221599 2.449661 2.450144 1.414071 1.416258 0.000000 5.096764 2.183817 2.963876 5.352269 3.382372 2.263992 3.329906 4.763509 1.086818 5.878367 4.880497 4.674278 4.237444 5.939093 7.191598 7.268043 8.320132 8.358925 0.000000 6.811798 1.018894 4.560007 5.664917 3.236470 3.224632 2.136862 4.651013 2.147336 5.317493 5.692990 2.775630 5.674163 5.126872 6.583450 6.254236 7.489952 7.352004 2.560530 0.000000 2.496267 4.079793 1.023810 4.028060 3.400507 2.111083 4.381259 4.027231 2.801254 5.264330 3.397659 5.867248 2.056144 5.634715 6.390753 6.973841 7.597839 7.856441 2.916475 4.927558 0.000000 3.188008 4.213765 2.697460 2.156589 2.714306 2.712926 3.735696 2.687977 3.738388 4.111864 1.113779 4.756812 2.158767 5.210197 4.711441 6.512076 6.117601 6.900641 4.457821 5.102363 3.644311 0.000000 2.566389 5.797080 3.367157 2.107019 3.938820 3.944169 5.194307 3.303109 5.193576 4.497987 1.099838 6.158484 2.133730 5.745868 4.734452 6.909736 6.094050 7.063569 5.866180 6.750214 4.172144 1.807206 0.000000 7.044904 3.409000 5.385153 4.140068 2.847066 4.191491 2.150850 3.039579 4.436690 2.847907 4.966365 1.100241 5.807910 3.002595 3.559606 3.796114 4.243125 4.348151 5.457894 3.802440 6.235638 4.599946 5.817438 0.000000 7.691175 2.992519 5.695447 5.221733 3.307031 4.378923 2.180024 3.934532 4.226269 3.660121 6.002627 1.107009 6.471012 3.098756 4.670618 3.764823 5.130847 4.746775 5.114321 3.090130 6.340055 5.685387 6.988584 1.773245 0.000000 7.684980 2.750348 5.744677 5.336642 3.439566 4.374440 2.166320 4.250013 4.055533 4.426440 5.791839 1.106665 6.425285 4.386931 5.305383 5.225267 6.009919 5.978147 4.874044 2.677423 6.468649 5.167866 6.720733 1.784201 1.789592 0.000000 6.224753 3.732768 4.538730 3.970148 2.736518 3.703137 2.819725 2.760574 4.203032 2.178797 5.029034 3.061526 5.200599 1.095731 3.439267 2.177634 3.919209 3.441953 5.140175 4.375515 5.085007 5.239988 5.969895 3.156778 2.748098 4.146437 0.000000 5.867568 6.171916 5.534233 2.544806 4.096938 5.257868 4.876645 2.699177 6.389886 2.164239 3.873266 4.917155 5.049595 3.429097 1.094433 3.918780 2.188315 3.450121 7.433273 7.007363 6.458736 4.296942 4.082834 4.038917 5.390408 5.724769 4.330147 0.000000 8.355406 6.017046 6.943080 5.761034 5.103027 6.192486 5.022536 4.720881 6.669054 3.450451 7.080258 4.622376 7.426712 2.175963 3.920596 1.095963 3.440858 2.179563 7.584882 6.467686 7.473322 7.384419 7.861795 4.412227 3.948075 5.602607 2.505155 5.014490 0.000000 8.113798 7.781000 7.651009 4.901744 5.957198 7.247129 6.416407 4.697009 8.240159 3.449086 6.325919 6.016058 7.340855 3.919545 2.173764 3.440060 1.095832 2.180805 9.310250 8.482936 8.490080 6.759227 6.557893 5.078092 6.092214 6.852957 5.015014 2.523763 4.347561 0.000000 9.141159 7.719247 8.205911 6.117787 6.334630 7.607576 6.472482 5.439648 8.349321 3.941086 7.591322 5.898272 8.291409 3.443216 3.443182 2.181574 2.183601 1.095945 9.370049 8.264458 8.896512 7.985397 8.101715 5.232779 5.510886 6.802518 4.347831 4.359017 2.513181 2.514402 0.000000 C14H13N3O 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 0 226.1692999999999 AuxInfo=1/0/N:12,18,16,17,14,15,9,11,7,10,6,13,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:31O1NNN2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s4s5;s2s6;s8;s4;s7;s1s3s11;s10;s10;s14;s15;s16s17;s9;s2;s3;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6450108 0.3271583 0.2423175 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= 46777 LenC2= 8273 LenP2D= 27651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.46D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -779.474666530164 -779.384051848786 0.090614681378 -779.617006821580 -0.232954972794 -779.660482563088 -0.043475741508 -779.743895296878 -0.083412733790 -779.751523087813 -0.007627790935 -779.752871844175 -0.001348756362 -779.753173338286 -0.000301494111 -779.753214932390 -0.000041594103 -779.753255632419 -0.000040700030 -779.753255147030 0.000000485390 -779.753256066508 -0.000000919479 -779.753256135979 -0.000000069471 -779.753256185906 -0.000000049927 -779.753256191019 -0.000000005113 -779.753256191227 -0.000000000207 -779.753256191234 -0.000000000008 -779.753256191234 0.000000000001 -779.753256191 18 7.759445058076e+02 -4.295191633037e+03 1.499661777994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747188. 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= 21321 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= 9.38D-15 1.04D-09 XBig12= 4.75D+02 9.39D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 1.35D+02 1.38D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 6.82D-01 6.43D-02. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 3.18D-04 1.18D-03. 77 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 6.86D-08 2.55D-05. 13 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 5.36D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 1.49D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.031 7.072 188.023 3.167 -16.742 110.544 408.275 39.649 409.981 7.172 -59.026 205.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2261.900S Fri Nov 3 16:51:37 2017 -18.73415 -14.06524 -14.03813 -13.98864 -10.00153 -9.95693 -9.95246 -9.95005 -9.94019 -9.92266 -9.91579 -9.91564 -9.91354 -9.90910 -9.90831 -9.90755 -9.90617 -9.90193 -0.94883 -0.91936 -0.86078 -0.83708 -0.77541 -0.72975 -0.71262 -0.69225 -0.67467 -0.64991 -0.63733 -0.58688 -0.57553 -0.54808 -0.54530 -0.52550 -0.49383 -0.47700 -0.45381 -0.44998 -0.42933 -0.42739 -0.41263 -0.40419 -0.40011 -0.38716 -0.38246 -0.37612 -0.37213 -0.36157 -0.35620 -0.35278 -0.34132 -0.33485 -0.32727 -0.30435 -0.29923 -0.28380 -0.26880 -0.22740 -0.22326 -0.21747 -0.19703 -0.19313 -0.18591 -0.07578 -0.03960 -0.03472 -0.02373 -0.00283 0.03069 0.04835 0.06862 0.07934 0.09853 0.10508 0.11142 0.11511 0.12785 0.13151 0.13541 0.13852 0.14246 0.14882 0.16248 0.16844 0.16952 0.17412 0.18283 0.18723 0.18963 0.20394 0.21053 0.22062 0.22758 0.23209 0.24187 0.25478 0.26389 0.26865 0.27439 0.28225 0.28419 0.29096 0.30378 0.31054 0.31939 0.32423 0.32902 0.33958 0.34444 0.35158 0.36233 0.36588 0.37034 0.37670 0.38311 0.38670 0.39023 0.39672 0.40561 0.41365 0.41680 0.42633 0.43324 0.43856 0.44364 0.44716 0.46302 0.49283 0.49926 0.50412 0.51537 0.52859 0.53278 0.53609 0.54090 0.55450 0.57683 0.59139 0.60033 0.62821 0.63252 0.63931 0.64611 0.65304 0.67361 0.69531 0.70468 0.71682 0.73095 0.74742 0.78374 0.79342 0.80722 0.82173 0.83891 0.84715 0.86315 0.89199 0.90269 0.92004 0.92480 0.93265 0.95388 0.96752 0.97787 1.00996 1.03589 1.05625 1.06117 1.07180 1.09766 1.11865 1.12847 1.13946 1.15282 1.16782 1.20073 1.20849 1.26191 1.28025 1.29215 1.30272 1.35100 1.40283 1.46956 1.49917 1.52247 1.66304 22.29750 22.43214 22.45294 22.54223 22.55794 22.57085 22.59698 22.60899 22.64765 22.66041 22.68506 22.71966 22.75519 22.77945 31.44436 31.50305 31.56916 41.54919 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 N 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 -0.234822 -0.368631 -0.375615 -0.052245 0.028158 0.239467 0.217004 -0.013891 -0.386015 0.331508 -0.560067 -0.778703 0.099592 -0.385367 -0.384395 -0.239159 -0.232696 -0.241668 0.271312 0.314055 0.318446 0.229777 0.259972 0.272669 0.240053 0.223443 0.253606 0.272174 0.226229 0.227334 0.228474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.234822 -0.054576 -0.057170 -0.052245 0.028158 0.239467 0.217004 -0.013891 -0.114703 0.331508 -0.070318 -0.042537 0.099592 -0.131761 -0.112221 -0.012930 -0.005362 -0.013194 0.00000 5.73841546e-01 3.18154825e+00 2.93407742e-01 2.31030955e+02 7.07226650e+00 1.88023497e+02 3.16674603e+00 -1.67418828e+01 1.10544214e+02 -10.9425 -5.9745 -0.0010 -0.0009 -0.0005 0.8591 46.9952 64.6883 78.8686 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 46.9937 64.6835 78.8669 102.1418 109.5849 131.6469 160.3991 210.4961 236.8551 280.9188 296.9280 325.3185 353.2775 389.3035 395.9072 408.4933 425.6023 489.4759 514.7635 567.0548 588.9104 592.0014 613.8098 616.1938 632.1809 636.4333 662.6658 698.9224 704.2089 716.7875 745.2020 786.2239 813.2296 860.0551 869.5037 914.8436 935.9676 958.6865 968.5206 985.0756 989.7140 996.6724 999.1992 1027.8964 1042.4655 1057.4127 1082.1253 1109.0112 1167.7986 1171.6197 1186.1897 1202.1123 1234.5574 1284.1192 1306.0327 1316.4266 1321.6517 1329.7566 1381.0044 1387.0686 1407.7971 1418.4861 1432.1898 1450.6765 1454.9901 1467.9388 1478.7112 1484.8512 1531.5311 1539.0513 1585.0703 1597.2382 1610.1365 1640.5622 2928.1353 2974.2582 3045.1192 3102.4235 3114.2809 3122.4390 3132.1106 3144.6402 3156.9513 3168.4137 3239.6645 3520.6409 3592.8575 3.9737 5.8728 4.5341 1.2925 2.6888 4.0847 4.1685 4.4011 4.6930 4.0104 4.2918 5.2110 4.4454 7.1665 4.2269 2.8999 5.1283 3.4166 3.3289 3.4489 2.2454 1.4559 2.3487 4.4110 3.9201 4.8065 2.4863 2.7778 2.0650 2.0975 3.0702 2.6074 5.9564 1.2463 5.2359 3.9723 1.5563 1.8858 4.1009 1.3923 5.4277 2.1169 1.4018 2.1092 1.4535 2.9528 1.5894 1.6108 1.7622 1.0807 1.1433 1.9392 1.8360 3.4900 1.9203 1.5024 2.7941 1.6470 8.3215 2.4038 1.3700 2.2469 2.2392 1.7268 1.2253 1.0881 1.5967 2.2016 5.3210 6.9651 6.0328 6.4264 6.1268 6.0576 1.0683 1.0402 1.0981 1.0927 1.0950 1.0847 1.0882 1.0933 1.0966 1.0993 1.0991 1.0760 1.0811 0.0052 0.0145 0.0166 0.0079 0.0190 0.0417 0.0632 0.1149 0.1551 0.1865 0.2229 0.3249 0.3269 0.6399 0.3904 0.2851 0.5473 0.4823 0.5197 0.6534 0.4588 0.3006 0.5214 0.9868 0.9231 1.1471 0.6433 0.7995 0.6034 0.6349 1.0045 0.9496 2.3209 0.5431 2.3323 1.9588 0.8033 1.0212 2.2665 0.7960 3.1324 1.2390 0.8246 1.3130 0.9306 1.9453 1.0966 1.1672 1.4159 0.8740 0.9478 1.6511 1.6487 3.3907 1.9299 1.5340 2.8756 1.7159 9.3507 2.7249 1.5998 2.6637 2.7061 2.1410 1.5283 1.3814 2.0571 2.8600 7.3535 9.7204 8.9303 9.6596 9.3586 9.6058 5.3968 5.4218 5.9993 6.1966 6.2573 6.2306 6.2895 6.3699 6.4390 6.5021 6.7967 7.8578 8.2221 1.1738 0.6128 1.8162 0.0174 0.5302 0.6386 1.8221 0.8625 1.1833 9.4486 4.3510 1.6132 0.3358 0.1980 10.4593 0.1887 5.2965 4.2372 3.9333 8.7578 42.9787 85.2327 2.3459 6.3561 31.0766 18.9065 24.7382 16.8423 35.5878 39.1618 59.1695 22.6640 2.9173 1.6408 2.1606 24.4593 5.7282 5.5351 9.4434 3.2420 0.3730 9.1064 2.4552 7.3455 5.4520 11.4435 8.6748 29.6890 9.1419 0.3688 2.6294 10.3266 2.7704 30.5139 32.0116 20.2647 24.7329 23.7089 0.2020 4.2425 5.2232 19.3147 5.4721 93.4837 27.8177 30.6355 7.9748 7.8455 19.4953 18.8303 2.3073 23.5257 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