Gaussian 09 GINC-KIMIK2073 CBGUSER 000235573 EM64L-G09RevD.01 17-Dec-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 244.1613999999999 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,13,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:35OOONNC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4s6;s5s7;s6;s7;s1s3;s2s3;s8;s9;s10;s11;s14s16;s15s17;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10071.inp" -scrdir="/scratch/" chk=000235573.chk nprocshared=4 mem=3GB #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 000235573 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 6 12 7 13 12 13 8 32 33 9 34 35 8 10 9 11 14 15 16 20 17 21 22 23 24 25 18 26 19 27 18 28 19 29 30 31 1.3949 1.4363 1.3949 1.4363 1.4251 1.4251 1.4169 1.0115 1.0233 1.4169 1.0115 1.0233 1.4207 1.3936 1.4206 1.3936 1.4072 1.4072 1.3989 1.0884 1.3988 1.0884 1.1061 1.0971 1.0971 1.1061 1.397 1.0874 1.397 1.0874 1.3986 1.0876 1.3986 1.0876 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 7 12 8 8 32 9 9 34 1 1 8 2 2 9 4 4 6 5 5 7 6 6 16 7 7 17 1 1 1 3 3 22 2 2 2 3 3 24 8 8 18 9 9 19 10 10 18 11 11 19 14 14 16 15 15 17 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 32 33 33 34 35 35 8 10 10 9 11 11 6 14 14 7 15 15 16 20 20 17 21 21 3 22 23 22 23 23 3 24 25 24 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 117.1646 117.1653 118.381 115.1768 113.576 111.5479 115.1725 113.5706 111.5434 117.4547 120.3037 121.9491 117.4617 120.2966 121.9491 120.1193 121.6017 118.0675 120.1232 121.5972 118.0679 118.8794 119.9636 121.1473 118.8795 119.9614 121.1495 107.6022 102.7103 112.3633 104.0133 113.1842 116.0 107.6057 112.3605 102.7074 113.1857 104.0156 115.9987 119.9178 119.9693 120.1081 119.9178 119.9675 120.11 120.0768 119.7915 120.1302 120.0766 119.7932 120.1287 121.0864 119.2831 119.6305 121.0859 119.2848 119.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 7 7 7 13 13 13 12 12 12 32 32 33 33 34 34 35 35 1 1 10 10 1 1 8 8 2 2 11 11 2 2 9 9 4 4 6 6 5 5 7 7 6 6 20 20 7 7 21 21 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 12 12 12 7 7 13 13 13 12 12 12 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 8 10 3 22 23 9 11 3 24 25 1 22 23 2 24 25 6 14 6 14 7 15 7 15 4 14 4 14 16 20 16 20 5 15 5 15 17 21 17 21 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 31 103.9684 -82.1233 -85.7426 164.8684 39.5073 103.9256 -82.1672 -85.7052 39.5474 164.9032 93.1924 -158.3206 -31.5654 93.2287 -31.5293 -158.2853 146.7128 -38.676 16.3274 -169.0615 146.6744 -38.7157 16.3051 -169.085 -13.2047 171.9963 172.994 -1.805 -172.7124 6.1697 0.9157 179.7978 -13.2108 171.9916 172.9896 -1.808 -172.7084 6.1736 0.9189 179.801 -173.2116 5.9954 1.5062 -179.2868 -173.21 5.9986 1.5067 -179.2847 0.2782 179.8287 -178.5901 0.9603 0.2773 179.8281 -178.5909 0.9599 -0.3747 179.6236 -179.5807 0.4177 -0.373 179.6253 -179.5805 0.4178 -0.5486 179.4531 179.9025 -0.0958 -0.5501 179.4516 179.9006 -0.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9715 LenP2D= 31606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00547 0.01218 0.01325 0.01394 0.01472 0.01490 0.01545 0.01654 0.01776 0.01825 0.01861 0.01936 0.01964 0.02014 0.02059 0.02067 0.02097 0.02101 0.02104 0.02107 0.02118 0.02120 0.02123 0.02141 0.02146 0.02174 0.02246 0.08806 0.09743 0.10075 0.12161 0.12259 0.12375 0.14508 0.14662 0.15244 0.15804 0.15909 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16027 0.16151 0.20632 0.21856 0.22002 0.22486 0.22780 0.23088 0.23349 0.23924 0.24472 0.24965 0.25004 0.25051 0.25319 0.27061 0.30421 0.33056 0.33257 0.34058 0.34121 0.34794 0.34809 0.34982 0.34998 0.35090 0.35092 0.35109 0.35124 0.37035 0.40220 0.40354 0.40774 0.41583 0.41642 0.41745 0.42474 0.42944 0.43243 0.43816 0.43861 0.44225 0.44550 0.45089 0.45144 0.45731 0.45893 0.45926 0.46306 0.46471 0.46578 0.47152 0.49821 RFO step: Lambda=-7.54672444D-09. 1 2 0.00091094 0.00000027 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.70952 2.76004 2.70988 2.76014 2.76155 2.76208 2.62556 1.91755 1.92355 2.62560 1.91759 1.92374 2.70056 2.65643 2.70066 2.65627 2.69183 2.69193 2.67494 2.07146 2.67485 2.07145 2.07545 2.09296 2.09308 2.07549 2.66670 2.07283 2.66672 2.07285 2.67467 2.06801 2.67472 2.06803 2.07101 2.07104 2.03068 2.02966 2.02323 2.11711 2.06916 2.09499 2.11721 2.06912 2.09494 2.03510 2.12220 2.12403 2.03741 2.11973 2.12417 2.08226 2.14748 2.05342 2.08261 2.14732 2.05323 2.09404 2.08115 2.10789 2.09417 2.07983 2.10907 1.95285 1.83634 1.92866 1.85037 1.93173 1.96102 1.95234 1.92865 1.83629 1.93168 1.85052 1.96149 2.10517 2.08172 2.09628 2.10514 2.08170 2.09633 2.07907 2.09752 2.10650 2.07885 2.09781 2.10643 2.11051 2.08068 2.09198 2.11070 2.08057 2.09190 1.95291 -1.25299 -1.42569 2.85606 0.73539 1.92619 -1.28007 -1.42249 0.73814 2.85934 1.66222 -2.62815 -0.49713 1.66689 -0.49204 -2.62370 3.08705 -0.06132 0.01208 -3.13630 3.08301 -0.06661 0.00789 3.14146 -0.06528 3.08273 3.14070 0.00552 -3.09080 0.03482 -0.01679 3.10883 -0.06839 3.08079 3.13805 0.00404 -3.08907 0.03661 -0.01537 3.11031 -3.12802 0.00835 0.00690 -3.13991 -3.12640 0.00959 0.00730 -3.13990 0.01538 -3.14075 -3.10999 0.01706 0.01511 -3.14089 -3.11030 0.01689 -0.00812 3.13889 3.13874 0.00256 -0.00739 3.13896 3.13985 0.00301 -0.00313 3.13301 -3.13011 0.00603 -0.00393 3.13288 -3.13103 0.00577 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00006 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00030 0.00030 0.00002 0.00004 0.00004 0.00037 0.00041 -0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00006 -0.00018 -0.00017 -0.00015 0.00007 0.00011 -0.00004 0.00000 0.00007 0.00011 0.00004 0.00008 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00006 -0.00001 0.00002 0.00003 0.00006 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00006 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00007 0.00005 0.00003 0.00005 0.00041 0.00044 -0.00025 -0.00021 -0.00023 0.00000 0.00002 0.00000 -0.00029 -0.00033 -0.00027 -0.00006 -0.00015 0.00002 -0.00007 -0.00003 -0.00001 0.00009 0.00012 -0.00007 0.00002 -0.00003 0.00005 0.00005 0.00001 0.00002 -0.00002 0.00005 0.00003 0.00002 0.00000 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00006 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0.00000 -0.00001 0.00001 0.00026 0.00023 0.00007 0.00007 0.00009 0.00078 0.00085 -0.00026 -0.00025 -0.00025 -0.00002 -0.00001 -0.00006 -0.00047 -0.00049 -0.00042 0.00001 -0.00004 -0.00002 -0.00007 0.00004 0.00010 0.00013 0.00019 -0.00004 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00010 0.00004 0.00002 -0.00004 -0.00008 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 2.70956 2.75995 2.70992 2.76009 2.76160 2.76208 2.62556 1.91756 1.92356 2.62561 1.91759 1.92375 2.70055 2.65642 2.70067 2.65625 2.69183 2.69191 2.67496 2.07145 2.67488 2.07144 2.07545 2.09296 2.09308 2.07549 2.66672 2.07283 2.66674 2.07285 2.67465 2.06801 2.67469 2.06803 2.07101 2.07104 2.03068 2.02971 2.02322 2.11711 2.06916 2.09499 2.11722 2.06909 2.09496 2.03508 2.12220 2.12405 2.03731 2.11982 2.12419 2.08225 2.14751 2.05341 2.08257 2.14736 2.05323 2.09402 2.08117 2.10787 2.09414 2.07991 2.10903 1.95290 1.83633 1.92868 1.85035 1.93171 1.96099 1.95238 1.92866 1.83634 1.93165 1.85048 1.96146 2.10517 2.08175 2.09626 2.10513 2.08173 2.09631 2.07906 2.09752 2.10651 2.07886 2.09779 2.10644 2.11052 2.08067 2.09199 2.11070 2.08056 2.09191 1.95317 -1.25276 -1.42562 2.85613 0.73548 1.92697 -1.27922 -1.42275 0.73789 2.85909 1.66220 -2.62817 -0.49719 1.66642 -0.49253 -2.62412 3.08706 -0.06136 0.01206 -3.13636 3.08304 -0.06651 0.00802 -3.14153 -0.06532 3.08273 3.14069 0.00555 -3.09076 0.03483 -0.01679 3.10881 -0.06829 3.08083 3.13807 0.00401 -3.08915 0.03658 -0.01537 3.11035 -3.12800 0.00839 0.00687 -3.13993 -3.12643 0.00958 0.00733 -3.13985 0.01533 -3.14076 -3.11001 0.01708 0.01516 -3.14086 -3.11030 0.01687 -0.00813 3.13890 3.13871 0.00256 -0.00739 3.13894 3.13984 0.00299 -0.00308 3.13304 -3.13009 0.00603 -0.00397 3.13285 -3.13106 0.00576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.004219 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.320369e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 6 12 7 13 12 13 8 32 33 9 34 35 8 10 9 11 14 15 16 20 17 21 22 23 24 25 18 26 19 27 18 28 19 29 30 31 1.4338 1.4605 1.434 1.4606 1.4614 1.4616 1.3894 1.0147 1.0179 1.3894 1.0147 1.018 1.4291 1.4057 1.4291 1.4056 1.4245 1.4245 1.4155 1.0962 1.4155 1.0962 1.0983 1.1075 1.1076 1.0983 1.4112 1.0969 1.4112 1.0969 1.4154 1.0943 1.4154 1.0944 1.0959 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 7 12 8 8 32 9 9 34 1 1 8 2 2 9 4 4 6 5 5 7 6 6 16 7 7 17 1 1 1 3 3 22 2 2 2 3 3 24 8 8 18 9 9 19 10 10 18 11 11 19 14 14 16 15 15 17 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 32 33 33 34 35 35 8 10 10 9 11 11 6 14 14 7 15 15 16 20 20 17 21 21 3 22 23 22 23 23 3 24 25 24 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 116.3495 116.2909 115.9223 121.3014 118.5541 120.0342 121.3071 118.5518 120.0314 116.6029 121.5933 121.6977 116.7351 121.4518 121.7058 119.3046 123.0418 117.6525 119.3248 123.0324 117.6413 119.9795 119.241 120.7731 119.9869 119.1657 120.8411 111.8899 105.2143 110.5043 106.0182 110.6802 112.3579 111.861 110.5037 105.2118 110.6768 106.027 112.3849 120.6172 119.274 120.1081 120.6157 119.2728 120.1108 119.1218 120.1792 120.6937 119.1092 120.1959 120.6897 120.9235 119.2143 119.8615 120.9341 119.2081 119.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 7 7 7 13 13 13 12 12 12 32 32 33 33 34 34 35 35 1 1 10 10 1 1 8 8 2 2 11 11 2 2 9 9 4 4 6 6 5 5 7 7 6 6 20 20 7 7 21 21 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 12 12 12 7 7 13 13 13 12 12 12 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 8 10 3 22 23 9 11 3 24 25 1 22 23 2 24 25 6 14 6 14 7 15 7 15 4 14 4 14 16 20 16 20 5 15 5 15 17 21 17 21 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 111.8938 -71.791 -81.686 163.6399 42.1346 110.3624 -73.3426 -81.5026 42.2923 163.8281 95.2384 -150.5822 -28.4833 95.5057 -28.1918 -150.3271 176.875 -3.5134 0.6919 -179.6965 176.6432 -3.8162 0.4521 -180.0073 -3.7401 176.6275 179.9489 0.3164 -177.0896 1.9953 -0.9622 178.1227 -3.9183 176.5165 179.7969 0.2316 -176.9908 2.0974 -0.8805 178.2077 -179.2225 0.4786 0.3952 -179.9038 -179.1297 0.5493 0.4181 -179.9028 0.8811 -179.9517 -178.1895 0.9777 0.8659 -179.9598 -178.2068 0.9675 -0.4651 179.8453 179.8364 0.1467 -0.4236 179.8489 179.9 0.1725 -0.1792 179.5085 -179.3419 0.3457 -0.2249 179.5008 -179.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,13,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:35OOONNC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4s6;s5s7;s6;s7;s1s3;s2s3;s8;s9;s10;s11;s14s16;s15s17;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.264256 0.000000 2.309067 2.309116 0.000000 2.789175 4.528449 3.099328 0.000000 4.528117 2.789380 3.098280 6.132917 0.000000 1.394858 4.531971 3.066818 2.458833 5.333499 0.000000 4.531991 1.394864 3.066529 5.333858 2.458843 4.699309 0.000000 2.406476 4.772205 3.460472 1.416856 6.172269 1.420656 5.225093 0.000000 4.772090 2.406533 3.459713 6.172428 1.416854 5.224922 1.420613 6.022496 0.000000 2.418572 5.237600 4.128907 3.742831 5.788606 1.393612 5.044769 2.460843 5.469857 0.000000 5.237794 2.418510 4.128905 5.789134 3.742846 5.044953 1.393634 5.470202 2.460823 5.127746 0.000000 1.436330 3.174161 1.425057 3.519125 3.095024 2.416204 3.358470 3.364566 3.422024 3.200426 4.297163 0.000000 3.173764 1.436331 1.425052 3.095398 3.518667 3.358345 2.416219 3.422206 3.364286 4.296943 3.200722 2.447887 0.000000 3.680733 5.688894 4.744522 2.465166 7.295289 2.424775 6.019457 1.407155 6.942797 2.821068 5.958073 4.620585 4.436987 0.000000 5.688906 3.680780 4.743820 7.295521 2.465125 6.019387 2.424757 6.942888 1.407172 5.957830 2.821053 4.436771 4.620416 7.725739 0.000000 3.683317 6.063279 5.234774 4.233151 6.961443 2.404594 5.846594 2.821117 6.456686 1.398872 5.628925 4.492963 5.120099 2.434256 6.845954 0.000000 6.063528 3.683259 5.234613 6.961951 4.233137 5.846811 2.404593 6.457047 2.821107 5.628988 1.398848 5.120202 4.493175 6.846227 2.434252 6.060522 0.000000 4.161665 6.259209 5.481754 3.731808 7.628061 2.772894 6.286095 2.427510 7.122529 2.423630 6.021480 5.063071 5.175042 1.397047 7.671681 1.398614 6.654671 0.000000 6.259391 4.161663 5.481311 7.628458 3.731764 6.286211 2.772890 7.122792 2.427506 6.021441 2.423626 5.174972 5.063106 7.671858 1.397027 6.654583 1.398636 7.450245 0.000000 2.656416 5.461801 4.375633 4.610339 5.491933 2.154518 5.062627 3.441829 5.214162 1.088412 5.209865 3.187693 4.717471 3.909291 5.525196 2.171757 5.501727 3.417161 5.653601 0.000000 5.462001 2.656265 4.375870 5.492529 4.610340 5.062863 2.154515 5.214563 3.441790 5.209932 1.088413 4.717782 3.188140 5.525513 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13226 0.85945 0.93759 0.89687 1.05087 1.17330 1.23873 0.24512 0.34119 0.40053 1.13226 0.85945 0.93759 0.89688 1.04607 1.17462 1.24220 0.23752 0.34586 0.40346 1.13231 0.85941 0.94388 0.86960 1.26317 1.16737 1.02395 0.42502 0.35830 0.17898 1.15922 0.83110 0.82758 0.81512 1.12666 0.94874 1.03519 0.42579 0.20294 0.27461 1.15922 0.83110 0.82759 0.81519 1.12379 0.95263 1.03412 0.42095 0.20881 0.27356 1.17433 0.81392 0.76432 0.30119 0.86864 0.84081 0.86527 0.20375 -0.00668 -0.04503 1.17433 0.81392 0.76433 0.30118 0.86684 0.84017 0.86772 0.20051 -0.00341 -0.04505 1.17439 0.81398 0.76494 0.34489 0.81881 0.85200 0.90705 0.18287 -0.02685 -0.05886 1.17439 0.81398 0.76494 0.34489 0.82061 0.85111 0.90616 0.17436 -0.01792 -0.05918 1.17435 0.81406 0.75314 0.51705 0.79511 0.91133 0.93045 0.22971 0.03909 0.18744 1.17435 0.81406 0.75315 0.51700 0.79745 0.90885 0.93056 0.22471 0.04398 0.18767 1.17452 0.81406 0.77127 0.59278 0.72752 0.96325 0.84203 0.06918 0.20889 0.10181 1.17452 0.81406 0.77128 0.59276 0.72027 0.97307 0.83947 0.06526 0.21447 0.10013 1.17431 0.81413 0.74780 0.51552 0.82324 0.90409 0.91798 0.24041 0.04875 0.17863 1.17431 0.81413 0.74781 0.51548 0.82548 0.90117 0.91864 0.23539 0.05311 0.17930 1.17435 0.81418 0.75130 0.50741 0.80179 0.92827 0.90278 0.20743 0.13771 0.00824 1.17435 0.81418 0.75130 0.50740 0.80432 0.92517 0.90335 0.20340 0.14073 0.00922 1.17439 0.81416 0.75518 0.51271 0.78928 0.92085 0.91085 0.22754 0.07847 0.04009 1.17439 0.81416 0.75518 0.51272 0.79290 0.91721 0.91087 0.22689 0.08151 0.03768 0.51542 0.23689 0.51542 0.23683 0.51411 0.24893 0.51727 0.24390 0.51727 0.24389 0.51411 0.24895 0.51860 0.24537 0.51860 0.24534 0.51922 0.25149 0.51922 0.25148 0.51901 0.25489 0.51901 0.25490 0.50544 0.20677 0.49003 0.18621 0.50544 0.20677 0.49002 0.18621 0.0013 0.0220 0.0000 0.0221 -112.8352 -102.7970 -100.2741 0.3152 -15.1545 0.3075 -7.5331 2.5051 5.0280 0.3152 -15.1545 0.3075 0.4097 14.2653 0.7135 -0.2241 15.2255 -0.7838 -0.0644 15.8658 1.0121 -22.9456 -4597.8022 -1425.2150 -1125.9785 41.9092 388.3862 21.4119 -9.5624 476.5450 -10.7153 -844.8010 -761.9383 -396.1415 -3.6338 124.3574 6.4936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,13,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:35OOONNC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4s6;s5s7;s6;s7;s1s3;s2s3;s8;s9;s10;s11;s14s16;s15s17;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.447535 0.000000 2.420793 2.420658 0.000000 2.753284 5.263397 3.507945 0.000000 5.212428 2.756905 3.466479 6.954052 0.000000 1.433814 4.678403 3.156679 2.432344 5.993216 0.000000 4.677853 1.434006 3.153944 6.037258 2.432660 4.864049 0.000000 2.435816 5.129634 3.656515 1.389385 6.864455 1.429075 5.620218 0.000000 5.103233 2.437762 3.634428 6.883805 1.389405 5.596363 1.429130 6.535252 0.000000 2.478652 5.117998 4.092318 3.729104 6.329019 1.405723 4.936966 2.475762 5.661537 0.000000 5.141571 2.477034 4.105058 6.390420 3.729315 4.961825 1.405639 5.707113 2.475835 4.687430 0.000000 1.460548 3.301419 1.461352 3.684141 3.751971 2.459265 3.450148 3.464429 3.711682 3.179824 4.170089 0.000000 3.299280 1.460604 1.461630 3.802914 3.664687 3.449974 2.458695 3.737982 3.453477 4.148649 3.189555 2.477778 0.000000 3.732336 5.918750 4.868647 2.473399 7.905291 2.441487 6.328197 1.424458 7.394538 2.829568 6.124162 4.695753 4.625075 0.000000 5.896757 3.733616 4.851333 7.923014 2.473350 6.307452 2.441433 7.395192 1.424507 6.081751 2.829529 4.603941 4.687611 8.153284 0.000000 3.766923 5.902343 5.199448 4.252696 7.440762 2.443020 5.727764 2.864025 6.633238 1.415519 5.188614 4.491856 4.957214 2.459159 6.985578 0.000000 5.923318 3.765930 5.208648 7.493529 4.252947 5.749218 2.442996 6.672380 2.864263 5.188190 1.415471 4.975029 4.498531 7.022635 2.459318 5.636994 0.000000 4.238920 6.257433 5.511838 3.751548 8.151655 2.806888 6.368969 2.463325 7.430706 2.440705 5.886042 5.101612 5.153527 1.411159 7.966543 1.415373 6.553870 0.000000 6.257331 4.238929 5.508140 8.184680 3.751523 6.368509 2.806694 7.448761 2.463358 5.863843 2.440527 5.152646 5.100666 7.983022 1.411168 6.534089 1.415398 7.571432 0.000000 2.705594 5.216220 4.280937 4.595420 5.978150 2.164039 4.772281 3.459089 5.265691 1.096169 4.526956 3.119350 4.468083 3.925318 5.480941 2.189303 4.776376 3.441936 5.249718 0.000000 5.256323 2.701510 4.303640 6.057933 4.594891 4.817228 2.163141 5.332092 3.458615 4.548100 1.096163 4.502478 3.136213 5.545392 3.925265 4.797516 2.189977 5.293291 3.442248 4.620513 0.000000 2.044833 3.925170 2.056095 4.399797 3.619393 3.328067 4.003720 4.345594 3.880299 4.016873 4.886253 1.098280 3.322080 5.644103 4.700517 5.396448 5.551171 6.069653 5.459917 3.773105 5.377629 0.000000 2.119693 3.087235 2.122586 4.348915 3.534054 2.631505 2.807801 3.811050 3.111746 2.850885 3.301903 1.107547 2.571871 4.817269 3.798457 4.105329 3.953714 4.929284 4.161222 2.567538 3.731164 1.832565 0.000000 3.083864 2.119784 2.122838 3.580583 4.326360 2.806210 2.631510 3.138137 3.797894 3.276887 2.866873 2.570664 1.107613 3.820190 4.806937 3.933201 4.116226 4.161527 4.928708 3.693124 2.598152 3.605509 2.385468 0.000000 3.921324 2.044864 2.056466 3.675384 4.388136 4.002411 3.328166 3.906543 4.339474 4.865629 4.023030 3.321212 1.098301 4.722291 5.639471 5.533252 5.400983 5.460275 6.069428 5.345820 3.783350 4.100454 3.606191 1.832926 0.000000 4.613307 6.544489 5.546515 2.726338 8.693534 3.438885 7.105320 2.181816 8.235409 3.926446 6.919269 5.570144 5.231995 1.096895 9.070344 3.450840 7.895728 2.178875 8.913639 5.022160 6.244822 6.504186 5.778726 4.520614 5.112358 0.000000 6.509313 4.615129 5.521558 8.698300 2.726207 7.072611 3.438874 8.223775 2.181858 6.866799 3.926422 5.199077 5.558385 9.059060 1.096907 7.849563 3.450992 8.887229 2.178922 6.170943 5.022127 5.076357 4.487675 5.763595 6.497114 9.998519 0.000000 4.655627 6.518236 6.051144 5.346967 7.931246 3.435122 6.137250 3.958355 6.991723 2.181453 5.399718 5.258059 5.744610 3.451774 7.137197 1.094346 5.594665 2.186812 6.496222 2.526551 5.034086 6.113546 4.700727 4.689229 6.392527 4.355627 7.981777 0.000000 6.552093 4.654250 6.067027 7.993198 5.347232 6.172991 3.435192 7.042917 3.958603 5.417186 2.181596 5.772103 5.268722 7.187508 3.451878 5.612236 1.094354 6.531502 2.186799 5.032618 2.527897 6.419750 4.719447 4.717975 6.120831 8.039946 4.355696 5.382824 0.000000 5.334570 7.083972 6.528631 4.637186 9.092510 3.902804 7.174156 3.449632 8.298141 3.435845 6.547809 6.173410 6.046081 2.168430 8.777544 2.179219 7.152028 1.095930 8.259316 4.353188 5.848450 7.154450 5.947955 5.028410 6.281799 2.496310 9.727848 2.519673 6.984217 0.000000 7.084078 5.334595 6.524868 9.122439 4.637092 7.173684 3.902624 8.314443 3.449642 6.527514 3.435691 6.045069 6.172472 8.792626 2.168382 7.133656 2.179208 8.259281 1.095945 5.808175 4.353728 6.281103 5.027779 5.947361 7.154227 9.752219 2.496273 6.950773 2.519574 8.894637 0.000000 3.764475 5.923418 4.323732 1.014725 7.773491 3.362465 6.809330 2.103568 7.726554 4.569321 7.133361 4.660094 4.479831 2.713765 8.811126 4.877431 8.291399 4.112465 9.054128 5.504718 6.697681 5.359530 5.322061 4.289373 4.136671 2.541742 9.612234 5.959839 8.751793 4.830443 10.009649 0.000000 2.349213 5.016086 2.949679 1.017900 6.390838 2.599384 5.819185 2.078102 6.494989 4.001061 6.376485 3.161046 3.597662 3.375916 7.581328 4.802393 7.473174 4.540770 8.006936 4.685453 6.203100 3.695949 4.020757 3.623479 3.525623 3.735361 8.269395 5.878507 8.090535 5.502348 8.956162 1.760609 0.000000 5.864393 3.767858 4.279565 7.763624 1.014743 6.758443 3.362696 7.699156 2.103658 7.066793 4.569493 4.422893 4.639952 8.786298 2.713865 8.233852 4.877731 9.015467 4.112566 6.612963 5.504223 4.070494 4.238044 5.298077 5.346927 9.599923 2.541815 8.685687 5.960122 9.974426 4.830481 8.602431 7.132025 0.000000 4.959374 2.353508 2.899158 6.388251 1.017998 5.771070 2.599817 6.472139 2.078175 6.312980 4.001410 3.541201 3.137476 7.560803 3.375982 7.418535 4.802751 7.971417 4.540850 6.123549 4.684852 3.464472 3.575441 3.995288 3.681425 8.262430 3.735352 8.027884 5.878925 8.924107 5.502376 7.140467 5.789942 1.760685 0.000000 0.6333700 0.2320065 0.1988167 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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9640 LenP2D= 31215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.31D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.806820648550 -876.886338614298 -0.079517965748 -877.065464877228 -0.179126262930 -877.084856265215 -0.019391387987 -877.100891449811 -0.016035184596 -877.102043651433 -0.001152201622 -877.102069616906 -0.000025965473 -877.102076861438 -0.000007244532 -877.101999295438 0.000077566000 -877.101999170601 0.000000124837 -877.101999704905 -0.000000534304 -877.101999790263 -0.000000085358 -877.101999798090 -0.000000007827 -877.101999798295 -0.000000000204 -877.101999798307 -0.000000000012 -877.101999798346 -0.000000000039 -877.101999798 16 8.737777523555e+02 -4.931204833203e+03 1.738680637384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26221280e-04 8.66398423e-03 8.59404162e-06 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011552526 0.004774072 0.012705093 -0.011377999 0.005439788 -0.012669314 0.000364614 0.018843216 0.000178688 0.008169171 -0.000496610 0.013177821 -0.008168147 0.000031364 -0.013184070 0.005106178 -0.002180157 -0.007097866 -0.005151877 -0.002042119 0.007005643 -0.006043054 0.007995950 -0.004994941 0.006360271 0.007694502 0.005146093 0.000353609 -0.002288356 0.002033792 -0.000479713 -0.002262184 -0.002087382 0.010494436 0.019088323 0.013087839 -0.009647777 0.019604952 -0.012884589 0.000879976 0.001280870 -0.003879242 -0.000806900 0.001264280 0.003901728 -0.000798008 -0.012473521 0.005515328 0.000260580 -0.012439244 -0.005672775 0.005918872 -0.007664340 -0.006676625 -0.006219670 -0.007466449 0.006553448 -0.000434661 0.000517758 0.004700827 0.000453787 0.000562744 -0.004685882 -0.007058535 -0.009910941 0.001390246 -0.002265561 -0.004049536 0.002809397 0.002138672 -0.004053504 -0.002800204 0.006619653 -0.010174913 -0.001517427 0.000784755 0.001390019 -0.005900542 -0.000731702 0.001340107 0.005917892 0.000373165 -0.004822715 0.001719127 -0.000589764 -0.004777344 -0.001779547 0.001729294 -0.002919203 -0.002133275 -0.001860930 -0.002871244 0.002101299 0.004359080 0.000863579 -0.012416506 -0.005549947 0.000747286 0.002942559 -0.004311920 0.000900233 0.012422885 0.005577528 0.000553337 -0.002929519 0.019604952 0.006809736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.122189301720 -877.122201124194 -0.000011822473 -877.122200926730 0.000000197464 -877.122201190751 -0.000000264021 -877.122201195021 -0.000000004270 -877.122201196138 -0.000000001118 -877.122201196173 -0.000000000035 -877.122201196137 0.000000000036 -877.122201196 8 8.728330709133e+02 -4.870221212965e+03 1.708802710449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784996 -18.784745 -18.782675 -14.002410 -14.002332 -9.998948 -9.998820 -9.950435 -9.950352 -9.950065 -9.950005 -9.903837 -9.903803 -9.901756 -9.901638 -9.899935 -9.899858 -9.895007 -9.894992 -0.988712 -0.961338 -0.921151 -0.836540 -0.835696 -0.758352 -0.757293 -0.687800 -0.671643 -0.662675 -0.658754 -0.634619 -0.593696 -0.556811 -0.552163 -0.537752 -0.532564 -0.489148 -0.484741 -0.472228 -0.471963 -0.465214 -0.455161 -0.447422 -0.432055 -0.414885 -0.402551 -0.402171 -0.392329 -0.389671 -0.383131 -0.382521 -0.351053 -0.343838 -0.329598 -0.327578 -0.316318 -0.314845 -0.302602 -0.292148 -0.291055 -0.270954 -0.270765 -0.256734 -0.247125 -0.244269 -0.213791 -0.209269 -0.169632 -0.167155 -0.035781 -0.030332 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13234 0.85939 0.94190 0.91031 1.03618 1.18036 1.21163 0.24635 0.37210 0.39886 1.13235 0.85939 0.94200 0.91046 1.03030 1.18449 1.21310 0.24013 0.37670 0.39983 1.13242 0.85933 0.94944 0.88807 1.22404 1.15148 1.03540 0.41702 0.36644 0.21298 1.15901 0.83141 0.80995 0.75956 1.16884 0.95283 1.03778 0.49053 0.19940 0.27397 1.15901 0.83141 0.80985 0.76054 1.17128 0.95347 1.03471 0.49375 0.20007 0.26969 1.17437 0.81397 0.76068 0.33140 0.87725 0.84648 0.82839 0.18392 0.01295 -0.01931 1.17437 0.81397 0.76059 0.33168 0.87409 0.84772 0.83026 0.18735 0.01352 -0.02114 1.17441 0.81403 0.76652 0.32916 0.82011 0.84758 0.90168 0.13574 -0.06225 -0.04550 1.17441 0.81403 0.76653 0.32885 0.81949 0.84677 0.90305 0.13699 -0.06058 -0.04969 1.17437 0.81410 0.75159 0.52713 0.80351 0.90627 0.91100 0.23986 0.01032 0.18254 1.17437 0.81410 0.75173 0.52774 0.80076 0.90637 0.91319 0.23732 0.01320 0.18187 1.17457 0.81410 0.76770 0.60603 0.72228 0.94329 0.84409 0.07117 0.18345 0.12645 1.17457 0.81409 0.76770 0.60621 0.71660 0.95050 0.84241 0.06897 0.18661 0.12534 1.17432 0.81417 0.74483 0.53139 0.83196 0.90488 0.89508 0.25160 0.06930 0.16955 1.17432 0.81417 0.74481 0.53137 0.83027 0.90485 0.89683 0.25102 0.07082 0.16885 1.17437 0.81423 0.74899 0.52114 0.81032 0.92748 0.87935 0.20717 0.13606 0.03559 1.17437 0.81423 0.74901 0.52110 0.80882 0.92730 0.88111 0.20857 0.13727 0.03253 1.17442 0.81417 0.75536 0.52389 0.78840 0.92004 0.89317 0.21148 0.05490 0.07692 1.17442 0.81417 0.75540 0.52387 0.78724 0.91921 0.89506 0.21723 0.05378 0.07216 0.51247 0.25009 0.51242 0.24975 0.51680 0.24778 0.51416 0.25395 0.51405 0.25376 0.51679 0.24771 0.51483 0.26570 0.51483 0.26564 0.51561 0.25773 0.51561 0.25776 0.51626 0.26287 0.51626 0.26283 0.49598 0.20420 0.48464 0.17655 0.49597 0.20423 0.48450 0.17645 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289425 -0.288746 -0.236601 -0.683271 -0.683760 0.189895 0.187590 0.318522 0.320145 -0.320688 -0.320649 -0.253124 -0.253000 -0.387080 -0.387321 -0.254698 -0.254288 -0.212754 -0.212547 0.237439 0.237823 0.235423 0.231885 0.232184 0.235505 0.219469 0.219532 0.226658 0.226632 0.220869 0.220914 0.299816 0.338806 0.299800 0.339046 0.00000 2.34692448e-02 2.84095171e-01 1.11974478e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0597 0.7221 0.0285 0.7251 -117.9002 -101.4590 -98.0111 0.6500 -18.0184 0.4488 -12.1101 4.3311 7.7790 0.6500 -18.0184 0.4488 4.3379 15.1954 1.6449 -0.6894 34.0271 -1.6100 0.0932 24.6312 1.1189 -24.1422 -4999.3353 -1470.3866 -1110.6703 42.4540 487.7091 22.1909 -9.9463 580.1251 -11.8086 -935.9029 -785.4988 -398.6597 -5.7436 150.3202 4.9642 0 -877.1222012 7.201E-9 9.212E-6 -9.0035812,3.2200655,5.7835157,0.4832731,-13.3962152,0.3336895 C01 [X(C14H16N2O3)] 0.0234692 0.2840952 0.0111974 @ -0.000030586 0.000005177 0.000026045 0.000026787 0.000011623 0.000010901 -0.000001943 0.000009647 -0.000016213 -0.000002420 -0.000000278 -0.000001745 -0.000002607 0.000003265 0.000001065 0.000005119 0.000000331 -0.000025301 -0.000007443 -0.000020140 -0.000004019 -0.000000515 -0.000007595 0.000003833 0.000000676 -0.000012851 0.000007048 -0.000002689 0.000006259 0.000005855 0.000005272 0.000014378 -0.000005902 0.000039811 -0.000007429 -0.000001712 -0.000037469 -0.000002098 0.000000287 -0.000002742 0.000011073 -0.000001408 0.000002603 0.000013792 -0.000000291 0.000005286 -0.000001012 -0.000005030 -0.000001704 -0.000002874 0.000013662 -0.000002789 -0.000006029 0.000002256 0.000001948 -0.000012700 -0.000005825 0.000001315 0.000001070 -0.000001399 -0.000000627 -0.000006596 0.000002917 -0.000001506 -0.000000390 0.000000682 -0.000002387 -0.000002492 0.000001913 0.000003302 -0.000000019 -0.000001526 0.000002273 -0.000000662 -0.000001249 -0.000001484 -0.000000502 -0.000001951 0.000001330 -0.000003973 0.000001724 0.000001362 0.000000719 -0.000000065 0.000002750 -0.000001699 -0.000000295 0.000000552 0.000002485 -0.000002749 0.000002012 -0.000000958 0.000002513 0.000000288 0.000004523 -0.000002902 -0.000003573 0.000004954 -0.000001756 -0.000000021 0.000000134 0.000003213 -0.000000181 0.000000869 -0.000002576 244.1613999999999 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,13,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:35OOONNC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4s6;s5s7;s6;s7;s1s3;s2s3;s8;s9;s10;s11;s14s16;s15s17;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000235573 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,13,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:35OOONNC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4s6;s5s7;s6;s7;s1s3;s2s3;s8;s9;s10;s11;s14s16;s15s17;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10844.inp" -scrdir="/scratch/" chk=000235573-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235573 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000044 0.105323 0.029248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421137e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.4631882771 222 520 222 69 69 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,13,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:35OOONNC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4s6;s5s7;s6;s7;s1s3;s2s3;s8;s9;s10;s11;s14s16;s15s17;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.447535 0.000000 2.420794 2.420658 0.000000 2.753284 5.263398 3.507945 0.000000 5.212429 2.756905 3.466479 6.954053 0.000000 1.433814 4.678404 3.156680 2.432344 5.993217 0.000000 4.677853 1.434006 3.153943 6.037258 2.432660 4.864049 0.000000 2.435816 5.129634 3.656516 1.389386 6.864455 1.429074 5.620218 0.000000 5.103233 2.437762 3.634428 6.883805 1.389406 5.596363 1.429130 6.535252 0.000000 2.478652 5.117999 4.092318 3.729104 6.329020 1.405723 4.936966 2.475762 5.661537 0.000000 5.141571 2.477034 4.105058 6.390421 3.729316 4.961826 1.405639 5.707113 2.475835 4.687431 0.000000 1.460548 3.301419 1.461352 3.684141 3.751972 2.459265 3.450147 3.464429 3.711683 3.179824 4.170090 0.000000 3.299280 1.460604 1.461630 3.802914 3.664688 3.449974 2.458695 3.737982 3.453477 4.148649 3.189555 2.477778 0.000000 3.732336 5.918750 4.868647 2.473399 7.905292 2.441487 6.328197 1.424457 7.394538 2.829568 6.124162 4.695753 4.625075 0.000000 5.896757 3.733616 4.851332 7.923014 2.473350 6.307451 2.441434 7.395191 1.424507 6.081750 2.829529 4.603941 4.687611 8.153284 0.000000 3.766923 5.902344 5.199448 4.252696 7.440763 2.443020 5.727764 2.864025 6.633238 1.415519 5.188614 4.491856 4.957213 2.459159 6.985578 0.000000 5.923319 3.765931 5.208648 7.493529 4.252948 5.749218 2.442997 6.672379 2.864264 5.188190 1.415471 4.975029 4.498531 7.022636 2.459318 5.636994 0.000000 4.238920 6.257433 5.511838 3.751549 8.151656 2.806889 6.368969 2.463325 7.430706 2.440705 5.886042 5.101612 5.153527 1.411160 7.966543 1.415373 6.553869 0.000000 6.257331 4.238930 5.508140 8.184680 3.751523 6.368509 2.806695 7.448761 2.463358 5.863844 2.440528 5.152647 5.100667 7.983023 1.411168 6.534089 1.415399 7.571432 0.000000 2.705594 5.216221 4.280937 4.595420 5.978151 2.164039 4.772281 3.459088 5.265692 1.096169 4.526957 3.119350 4.468084 3.925318 5.480940 2.189304 4.776376 3.441936 5.249719 0.000000 5.256323 2.701510 4.303640 6.057934 4.594892 4.817228 2.163142 5.332092 3.458615 4.548100 1.096163 4.502478 3.136213 5.545393 3.925264 4.797515 2.189977 5.293291 3.442248 4.620513 0.000000 2.044833 3.925170 2.056095 4.399797 3.619393 3.328067 4.003720 4.345594 3.880299 4.016873 4.886253 1.098280 3.322080 5.644102 4.700516 5.396448 5.551171 6.069653 5.459917 3.773105 5.377629 0.000000 2.119693 3.087235 2.122586 4.348915 3.534054 2.631506 2.807800 3.811050 3.111746 2.850885 3.301903 1.107546 2.571871 4.817270 3.798457 4.105329 3.953715 4.929284 4.161222 2.567538 3.731165 1.832564 0.000000 3.083864 2.119784 2.122837 3.580584 4.326360 2.806211 2.631509 3.138137 3.797893 3.276887 2.866872 2.570663 1.107612 3.820191 4.806936 3.933202 4.116226 4.161528 4.928707 3.693124 2.598152 3.605509 2.385468 0.000000 3.921323 2.044864 2.056466 3.675384 4.388137 4.002412 3.328166 3.906543 4.339474 4.865628 4.023030 3.321212 1.098301 4.722290 5.639471 5.533251 5.400983 5.460275 6.069428 5.345820 3.783350 4.100454 3.606192 1.832926 0.000000 4.613307 6.544489 5.546515 2.726339 8.693534 3.438885 7.105319 2.181816 8.235409 3.926446 6.919269 5.570144 5.231995 1.096894 9.070343 3.450840 7.895727 2.178875 8.913639 5.022160 6.244821 6.504185 5.778727 4.520614 5.112357 0.000000 6.509313 4.615129 5.521557 8.698300 2.726207 7.072611 3.438874 8.223775 2.181858 6.866799 3.926422 5.199077 5.558385 9.059060 1.096908 7.849562 3.450993 8.887228 2.178922 6.170942 5.022126 5.076357 4.487675 5.763594 6.497114 9.998518 0.000000 4.655627 6.518236 6.051144 5.346967 7.931247 3.435122 6.137249 3.958354 6.991723 2.181453 5.399718 5.258059 5.744610 3.451774 7.137196 1.094346 5.594665 2.186811 6.496222 2.526551 5.034086 6.113546 4.700728 4.689229 6.392526 4.355627 7.981777 0.000000 6.552094 4.654251 6.067027 7.993198 5.347233 6.172991 3.435192 7.042917 3.958603 5.417186 2.181596 5.772103 5.268722 7.187508 3.451878 5.612236 1.094354 6.531502 2.186800 5.032618 2.527896 6.419750 4.719448 4.717975 6.120831 8.039946 4.355696 5.382824 0.000000 5.334569 7.083972 6.528631 4.637186 9.092510 3.902803 7.174155 3.449631 8.298141 3.435845 6.547809 6.173409 6.046080 2.168430 8.777543 2.179219 7.152027 1.095930 8.259316 4.353188 5.848449 7.154449 5.947955 5.028410 6.281798 2.496309 9.727847 2.519673 6.984217 0.000000 7.084078 5.334595 6.524868 9.122439 4.637092 7.173684 3.902624 8.314443 3.449642 6.527514 3.435691 6.045069 6.172471 8.792626 2.168382 7.133656 2.179208 8.259281 1.095944 5.808175 4.353727 6.281103 5.027779 5.947360 7.154227 9.752219 2.496272 6.950773 2.519574 8.894637 0.000000 3.764475 5.923418 4.323732 1.014725 7.773492 3.362464 6.809329 2.103569 7.726554 4.569321 7.133361 4.660094 4.479830 2.713764 8.811125 4.877431 8.291399 4.112465 9.054128 5.504717 6.697681 5.359530 5.322060 4.289373 4.136670 2.541742 9.612234 5.959839 8.751793 4.830442 10.009648 0.000000 2.349212 5.016085 2.949678 1.017900 6.390838 2.599384 5.819184 2.078102 6.494988 4.001061 6.376484 3.161045 3.597662 3.375916 7.581326 4.802393 7.473174 4.540771 8.006936 4.685453 6.203100 3.695949 4.020756 3.623479 3.525622 3.735361 8.269394 5.878507 8.090535 5.502348 8.956161 1.760610 0.000000 5.864393 3.767858 4.279565 7.763625 1.014743 6.758443 3.362696 7.699156 2.103658 7.066794 4.569493 4.422893 4.639953 8.786298 2.713865 8.233852 4.877731 9.015468 4.112566 6.612963 5.504223 4.070494 4.238044 5.298077 5.346928 9.599923 2.541815 8.685688 5.960122 9.974426 4.830481 8.602431 7.132025 0.000000 4.959375 2.353508 2.899158 6.388252 1.017998 5.771070 2.599817 6.472139 2.078175 6.312980 4.001410 3.541201 3.137476 7.560803 3.375982 7.418535 4.802752 7.971417 4.540850 6.123549 4.684853 3.464471 3.575441 3.995288 3.681426 8.262430 3.735352 8.027884 5.878926 8.924106 5.502376 7.140467 5.789941 1.760685 0.000000 C14H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,13,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:35OOONNC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4s6;s5s7;s6;s7;s1s3;s2s3;s8;s9;s10;s11;s14s16;s15s17;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6333699 0.2320065 0.1988167 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= 10731 NPrTT= 55062 LenC2= 9640 LenP2D= 31215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.31D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.837706698663 -876.909296847906 -0.071590149243 -877.081715767958 -0.172418920052 -877.104311857344 -0.022596089385 -877.120720957098 -0.016409099755 -877.122128069857 -0.001407112758 -877.122156935865 -0.000028866008 -877.122166131348 -0.000009195483 -877.122187258602 -0.000021127254 -877.122187209690 0.000000048912 -877.122187584145 -0.000000374454 -877.122187695514 -0.000000111369 -877.122187705500 -0.000000009986 -877.122187705727 -0.000000000226 -877.122187705780 -0.000000000054 -877.122187705844 -0.000000000063 -877.122187706 16 8.728330956473e+02 -4.870220927357e+03 1.708802455727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.16D+02 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 9.35D+01 1.36D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.40D-01 9.90D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.19D-04 1.07D-03. 73 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.39D-08 1.43D-05. 6 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.43D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.40D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.070 -0.497 205.730 43.738 0.290 129.027 272.985 -1.415 452.696 111.800 0.919 251.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2621.500S 2017-12-17T08:45:18.000+01:00 -18.78499 -18.78474 -18.78266 -14.00242 -14.00234 -9.99894 -9.99882 -9.95044 -9.95036 -9.95007 -9.95001 -9.90383 -9.90381 -9.90176 -9.90164 -9.89994 -9.89986 -9.89501 -9.89498 -0.98871 -0.96134 -0.92115 -0.83655 -0.83570 -0.75835 -0.75729 -0.68780 -0.67165 -0.66268 -0.65876 -0.63462 -0.59370 -0.55682 -0.55217 -0.53775 -0.53257 -0.48915 -0.48474 -0.47223 -0.47197 -0.46521 -0.45516 -0.44742 -0.43206 -0.41488 -0.40255 -0.40217 -0.39233 -0.38967 -0.38313 -0.38253 -0.35106 -0.34384 -0.32960 -0.32758 -0.31632 -0.31485 -0.30260 -0.29214 -0.29105 -0.27096 -0.27077 -0.25673 -0.24713 -0.24427 -0.21379 -0.20927 -0.16963 -0.16716 -0.03578 -0.03033 -0.01591 -0.01428 0.04242 0.05374 0.06761 0.07314 0.08252 0.09377 0.09795 0.10741 0.10861 0.11462 0.12159 0.12823 0.12884 0.13763 0.14348 0.14802 0.14928 0.15226 0.15772 0.16936 0.17169 0.17413 0.19439 0.20546 0.20589 0.21236 0.21522 0.23769 0.23898 0.24826 0.25732 0.26273 0.27341 0.27571 0.28184 0.28353 0.30550 0.30656 0.31320 0.32146 0.32764 0.34496 0.34605 0.34815 0.35663 0.36302 0.37354 0.37428 0.37821 0.38156 0.38306 0.39135 0.39567 0.39654 0.40094 0.40576 0.41188 0.41431 0.42009 0.42618 0.43403 0.43981 0.45475 0.45734 0.46592 0.47385 0.49153 0.49264 0.50319 0.52477 0.53467 0.54511 0.56207 0.60821 0.61722 0.61888 0.62127 0.62396 0.63993 0.64494 0.65512 0.66684 0.69961 0.70033 0.70148 0.70201 0.75033 0.75536 0.79340 0.80500 0.83171 0.83885 0.88201 0.89663 0.90400 0.91103 0.91682 0.92095 0.92908 0.94439 0.97007 0.97275 0.98838 1.00021 1.00926 1.01436 1.04148 1.07540 1.08443 1.08836 1.11109 1.12709 1.14586 1.15958 1.16892 1.18314 1.18616 1.18883 1.21996 1.24642 1.27735 1.30249 1.41803 1.43141 1.43828 1.48004 1.48328 1.69465 1.72898 1.75808 22.28010 22.29012 22.43975 22.50253 22.54842 22.56914 22.58712 22.59185 22.65231 22.66179 22.66718 22.66921 22.77462 22.77673 31.50668 31.51040 41.50761 41.54909 41.55486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289424 -0.288730 -0.236566 -0.683232 -0.683705 0.189939 0.187612 0.318404 0.319975 -0.320558 -0.320603 -0.253205 -0.253165 -0.387096 -0.387280 -0.254717 -0.254317 -0.212758 -0.212492 0.237414 0.237825 0.235465 0.231856 0.232162 0.235571 0.219482 0.219540 0.226660 0.226646 0.220865 0.220894 0.299828 0.338831 0.299811 0.339069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.289424 -0.288730 -0.236566 -0.044574 -0.044826 0.189939 0.187612 0.318404 0.319975 -0.083144 -0.082778 0.214116 0.214568 -0.167614 -0.167740 -0.028057 -0.027670 0.008107 0.008402 0.00000 1.38718156e-02 -2.84345595e-01 -1.41548277e-02 1.73070470e+02 -4.96937678e-01 2.05730488e+02 4.37382872e+01 2.90391466e-01 1.29027055e+02 -0.0006 -0.0005 0.0005 1.6224 6.5866 10.3143 13.6800 17.6707 22.7964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4675 17.2602 22.6476 43.8480 49.3910 74.7839 121.4103 153.8954 192.9258 215.6690 260.7209 277.9449 306.1001 320.8133 347.8389 352.3554 357.8148 420.2460 431.1859 450.3175 474.7349 487.0890 489.1732 502.2423 504.8841 517.2841 542.0465 566.9633 574.5279 579.8969 590.3653 715.8427 718.0804 733.4096 734.0881 744.4158 746.5899 826.6585 830.3583 833.5715 834.6051 842.4055 879.4788 915.1568 916.2713 945.7970 958.7598 959.3329 984.3125 1006.0450 1007.2032 1038.9324 1039.1743 1079.1537 1117.9618 1120.4413 1141.3418 1165.7493 1166.0915 1169.3414 1169.4875 1250.2301 1269.6003 1270.5678 1287.3469 1326.6655 1327.4554 1372.7646 1392.9522 1393.2657 1394.9450 1439.2614 1447.7551 1450.4941 1458.0873 1501.6945 1502.9496 1585.2444 1585.4417 1603.6041 1604.4310 1633.1104 1633.6435 2992.7568 2996.9613 3119.4551 3119.6733 3134.2845 3134.2968 3135.8684 3138.3491 3144.0446 3144.2237 3168.3170 3168.5156 3551.2689 3552.2507 3703.6368 3704.2699 4.6500 5.1124 4.7034 6.0370 4.8993 7.1164 4.5450 3.4093 4.2427 3.0276 4.0951 4.3337 4.0513 3.0914 1.4168 1.2483 2.4599 3.5557 2.8323 4.6806 2.9195 1.5696 1.6598 3.5139 4.8929 1.6579 2.5926 5.6967 6.1765 4.0461 3.9898 4.7178 4.7693 3.8468 4.1452 1.3081 1.2759 4.2810 4.6514 1.5854 1.5760 4.9949 8.0406 1.4173 1.4003 6.9437 1.2984 1.3065 5.6082 1.8643 1.8848 1.8073 1.8057 1.7456 1.6883 1.5982 1.8186 1.9992 1.8869 1.2233 1.2450 1.0705 1.6000 1.6399 1.1148 1.9731 2.0022 1.1622 3.4862 6.5895 1.3787 1.1254 2.0920 2.3970 1.2242 3.3230 3.2599 6.6419 6.6392 1.5892 1.6305 2.7430 2.6131 1.0637 1.0629 1.0866 1.0866 1.0883 1.0887 1.1019 1.1042 1.0943 1.0944 1.1001 1.1001 1.0449 1.0449 1.1038 1.1038 0.0003 0.0009 0.0014 0.0068 0.0070 0.0234 0.0395 0.0476 0.0930 0.0830 0.1640 0.1973 0.2237 0.1875 0.1010 0.0913 0.1856 0.3700 0.3103 0.5592 0.3877 0.2194 0.2340 0.5222 0.7349 0.2614 0.4488 1.0789 1.2012 0.8017 0.8193 1.4244 1.4490 1.2191 1.3161 0.4271 0.4190 1.7237 1.8896 0.6490 0.6468 2.0884 3.6643 0.6994 0.6927 3.6596 0.7032 0.7084 3.2014 1.1117 1.1266 1.1494 1.1488 1.1977 1.2432 1.1821 1.3958 1.6007 1.5117 0.9855 1.0033 0.9858 1.5195 1.5598 1.0885 2.0461 2.0787 1.2904 3.9855 7.5366 1.5806 1.3735 2.5835 2.9714 1.5335 4.4151 4.3386 9.8341 9.8326 2.4077 2.4730 4.3103 4.1089 5.6130 5.6250 6.2299 6.2308 6.2989 6.3013 6.3841 6.4077 6.3736 6.3744 6.5066 6.5071 7.7643 7.7684 8.9204 8.9240 0.1460 0.3648 0.6059 0.0855 0.0556 11.7535 0.3194 1.0663 0.7630 16.1533 0.0057 13.1074 0.0042 42.4071 7.1077 349.3572 2.7073 4.7693 5.9012 0.0792 62.1551 97.4526 11.9417 3.7269 17.1983 7.5299 45.7717 0.0710 3.2354 3.0801 19.7381 2.5442 5.8006 16.4212 3.1267 171.0290 2.0800 105.3974 13.1428 4.3039 0.1105 16.8337 702.0844 7.1669 36.4806 9.3189 0.0932 0.1319 32.4791 5.7770 3.7467 0.3760 13.3717 28.9467 10.2815 112.5977 0.2413 39.0856 67.3104 15.4852 33.9434 4.9978 3.2525 2.2760 2.8331 1.2523 57.2505 1.5907 0.6902 31.1916 4.6200 0.8036 0.1527 9.6013 15.9649 4.8655 201.4751 0.0140 1.8573 11.5193 17.7821 101.5925 355.5987 47.4009 11.9352 10.8978 11.0689 6.8743 2.6895 23.1808 13.5500 52.9501 9.6596 5.3191 27.3325 48.6124 89.9640 43.0154 31.4175 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.05 -0.05 0.02 0.01 0.01 0.01 0.07 -0.03 -0.19 -0.02 0.14 0.09 -0.03 -0.05 0.04 0.02 -0.04 -0.02 -0.01 0.02 -0.06 -0.02 0.05 0.01 -0.03 0.00 0.18 0.02 -0.13 -0.11 0.00 0.07 0.01 0.08 -0.03 0.02 0.06 -0.02 -0.02 -0.05 0.05 -0.04 -0.05 0.02 0.22 -0.01 -0.13 -0.15 -0.02 0.09 0.12 -0.04 -0.04 -0.12 -0.05 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