Gaussian 09 GINC-KIMIK2027 CBGUSER 000246963 EM64L-G09RevD.01 29-Jan-2018 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 252.18339999999984 0 1 AuxInfo=1/0/N:14,18,10,11,16,17,7,8,12,13,15,19,5,9,6,20,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s9;s9;s10s11;s6;s12;s13;s16s17;s15;s1s2s19;s7;s8;s3;s10;s11;s12;s13;s15;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9287.inp" -scrdir="/scratch/" chk=000246963.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 000246963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 12 12 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 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 34 20 4 9 23 6 6 7 8 15 10 21 11 22 12 13 14 24 14 25 16 26 17 27 29 19 28 18 30 18 31 32 20 33 1.3798 0.9949 1.2103 1.3468 1.4354 1.0272 1.3118 1.4904 1.4031 1.4022 1.4721 1.3971 1.0883 1.3978 1.0892 1.4097 1.4067 1.3992 1.0891 1.3984 1.0891 1.396 1.0867 1.3948 1.0911 1.0885 1.3415 1.1018 1.3982 1.0901 1.3995 1.0904 1.0874 1.4698 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 9 3 6 6 7 4 4 5 5 5 10 5 5 11 3 3 12 7 7 14 8 8 14 9 9 16 9 9 17 10 10 11 6 6 19 12 12 18 13 13 18 16 16 17 15 15 20 1 1 2 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 9 23 23 6 7 8 8 5 15 15 10 21 21 11 22 22 12 13 13 14 24 24 14 25 25 16 26 26 17 27 27 11 29 29 19 28 28 18 30 30 18 31 31 17 32 32 20 33 33 2 19 19 112.3732 118.1301 122.5919 117.6059 122.6256 119.8013 119.8537 120.343 115.4639 129.6239 114.9111 119.591 120.2924 120.1138 119.6229 120.0005 120.3755 116.8184 122.3845 120.7717 120.2305 119.8084 119.961 120.2037 119.7892 120.0071 119.0146 121.1742 119.8108 119.0629 120.3211 120.616 120.0067 119.9762 120.0169 124.1905 114.9365 120.8596 120.6491 119.4471 119.9037 120.695 119.4615 119.8435 119.8061 120.1177 120.0762 120.7902 124.0384 115.1217 119.4941 109.777 130.7259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 9 23 4 4 23 23 3 3 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 21 21 5 5 22 22 3 3 13 13 3 3 12 12 7 7 24 24 8 8 25 25 9 9 26 26 9 9 27 27 6 6 28 28 12 12 30 30 13 13 31 31 15 15 33 33 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 4 4 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 2 19 6 6 12 13 12 13 5 15 4 15 4 15 10 21 10 21 11 22 11 22 19 28 19 28 14 24 14 24 14 25 14 25 16 26 16 26 17 27 17 27 11 29 11 29 10 29 10 29 18 30 18 30 18 31 18 31 20 33 20 33 17 32 17 32 16 32 16 32 1 2 1 2 1.0927 -179.4688 -172.855 -7.957 172.3572 -9.4632 6.6994 -175.121 -178.793 1.6198 -111.8119 67.8375 68.6985 -111.6521 -178.9936 1.6178 0.4935 -178.8951 179.0009 -1.3718 -0.4859 179.1414 -43.1315 138.1937 137.2794 -41.3954 -0.1334 -179.9887 179.2563 -0.5989 0.1181 -179.9623 -179.5078 0.4119 177.9362 -1.8295 -0.2747 179.9597 -177.962 2.0696 0.1472 -179.8212 -0.2318 179.9187 179.6232 -0.2263 0.2395 -179.911 -179.68 0.1695 0.2338 -179.8428 -179.9973 -0.0739 0.0234 -179.9928 179.9917 -0.0245 179.894 -2.7988 -1.5059 175.8013 -0.0675 179.9212 -179.9906 -0.0019 -0.0637 179.9476 179.9527 -0.0361 -179.9292 -0.574 2.5352 -178.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9409 LenP2D= 29993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00746 0.00934 0.01155 0.01603 0.01768 0.01882 0.01956 0.01973 0.01981 0.02043 0.02051 0.02062 0.02080 0.02088 0.02099 0.02101 0.02105 0.02107 0.02113 0.02115 0.02121 0.02128 0.02131 0.02151 0.02281 0.02458 0.02652 0.03786 0.05379 0.06123 0.12427 0.14213 0.15715 0.15937 0.15979 0.15992 0.15998 0.16000 0.16001 0.16003 0.16008 0.16015 0.16033 0.16381 0.19493 0.21345 0.21667 0.21971 0.22001 0.22017 0.22289 0.22760 0.23307 0.23652 0.24429 0.24969 0.25122 0.25766 0.29489 0.33498 0.34079 0.34437 0.34558 0.34695 0.34788 0.34807 0.34898 0.34922 0.34960 0.35010 0.35055 0.35138 0.35375 0.36581 0.38450 0.41212 0.41446 0.41634 0.42079 0.43433 0.44434 0.44990 0.45273 0.45457 0.45792 0.46061 0.46369 0.47130 0.47785 0.49107 0.52498 0.56870 0.58123 0.73363 0.90513 RFO step: Lambda=-7.44504204D-08. 1 2 0.00049160 0.00000031 0.00000015 0.00000009 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 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 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 2.66420 1.88032 2.37610 2.55852 2.67662 1.94782 2.54355 2.81807 2.68847 2.68952 2.77076 2.66831 2.07107 2.66219 2.06765 2.68359 2.68169 2.67053 2.07053 2.67620 2.07089 2.66454 2.07417 2.66301 2.06473 2.07038 2.60373 2.07805 2.67343 2.07008 2.67620 2.07064 2.06902 2.78465 2.06940 1.89876 2.10473 2.11450 2.05452 2.12070 2.10634 2.10931 2.06753 2.01125 2.20540 2.06544 2.10727 2.09595 2.07966 2.10677 2.07000 2.10639 2.06396 2.11975 2.09935 2.09943 2.08799 2.09572 2.10111 2.08883 2.09318 2.08960 2.09703 2.09654 2.08125 2.07895 2.12297 2.08420 2.09917 2.09981 2.24774 2.01971 2.01574 2.10180 2.08455 2.09683 2.11068 2.08102 2.09148 2.08369 2.09905 2.10044 2.09255 2.16660 2.01880 2.12674 1.93081 2.22563 0.01309 -3.13110 -3.08118 -0.09015 3.01883 -0.14052 0.02275 -3.13659 3.05887 -0.03142 2.77246 -0.41607 -0.36376 2.73089 3.13891 -0.02948 -0.00792 3.10687 3.13749 -0.01163 0.00115 3.13521 -0.53061 2.60965 2.66371 -0.47922 0.00726 3.13891 -3.10778 0.02388 0.00633 3.13635 -3.12757 0.00245 3.12545 -0.02143 0.00140 3.13770 -3.12732 0.00869 -0.00383 3.13218 0.00030 -3.14128 -3.13131 0.01029 -0.00705 3.13453 -3.13705 0.00453 0.00150 3.14024 -3.13481 0.00393 0.00343 3.14060 -3.13243 0.00474 3.12448 -0.13181 -0.01578 3.01111 -0.00191 3.14153 -3.14063 0.00281 -0.00058 3.13916 -3.13773 0.00201 3.08774 -0.05664 0.05144 -3.09294 0.00004 0.00001 -0.00008 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 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0.00012 -0.00030 -0.00012 -0.00022 -0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00005 0.00000 0.00002 -0.00002 0.00026 0.00010 0.00007 -0.00009 0.00011 0.00001 -0.00009 -0.00004 -0.00009 -0.00001 0.00002 -0.00005 0.00006 0.00005 0.00003 0.00004 -0.00003 -0.00006 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00008 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00012 -0.00001 0.00005 0.00000 -0.00013 0.00021 0.00016 0.00006 -0.00002 -0.00005 0.00003 -0.00017 0.00014 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00007 0.00002 -0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00009 -0.00009 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00004 0.00003 0.00004 -0.00008 0.00035 -0.00026 -0.00009 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00013 0.00019 -0.00004 -0.00014 0.00008 0.00005 -0.00001 -0.00018 -0.00076 -0.00019 0.00032 -0.00004 -0.00021 -0.00057 0.00015 -0.00001 0.00031 0.00045 0.00041 0.00055 -0.00007 -0.00016 -0.00016 -0.00026 0.00012 -0.00009 0.00021 0.00000 0.00052 0.00048 0.00035 0.00032 0.00007 0.00032 0.00016 0.00041 -0.00016 -0.00004 0.00005 0.00017 -0.00021 -0.00024 0.00014 0.00012 0.00025 0.00018 -0.00011 -0.00019 -0.00002 0.00027 -0.00027 0.00002 0.00007 -0.00022 -0.00006 -0.00035 -0.00007 -0.00006 -0.00004 -0.00003 0.00001 0.00005 0.00009 0.00013 -0.00035 -0.00020 -0.00032 -0.00017 -0.00004 0.00002 -0.00005 0.00000 0.00007 0.00001 0.00002 -0.00003 0.00028 0.00010 0.00012 -0.00006 2.66431 1.88033 2.37600 2.55848 2.67654 1.94781 2.54357 2.81802 2.68853 2.68957 2.77079 2.66835 2.07103 2.66213 2.06767 2.68358 2.68174 2.67049 2.07053 2.67621 2.07090 2.66454 2.07418 2.66301 2.06473 2.07039 2.60365 2.07800 2.67344 2.07009 2.67621 2.07065 2.06903 2.78477 2.06939 1.89880 2.10473 2.11436 2.05473 2.12087 2.10640 2.10929 2.06748 2.01128 2.20524 2.06558 2.10729 2.09585 2.07974 2.10680 2.06990 2.10646 2.06398 2.11972 2.09934 2.09940 2.08804 2.09570 2.10112 2.08893 2.09309 2.08960 2.09700 2.09657 2.08126 2.07889 2.12302 2.08424 2.09922 2.09973 2.24809 2.01945 2.01564 2.10180 2.08455 2.09683 2.11066 2.08103 2.09149 2.08371 2.09904 2.10044 2.09241 2.16680 2.01875 2.12660 1.93089 2.22569 0.01307 -3.13128 -3.08194 -0.09034 3.01915 -0.14056 0.02255 -3.13716 3.05903 -0.03142 2.77277 -0.41562 -0.36335 2.73144 3.13884 -0.02964 -0.00809 3.10661 3.13761 -0.01173 0.00136 3.13521 -0.53010 2.61013 2.66406 -0.47890 0.00733 3.13923 -3.10761 0.02429 0.00617 3.13631 -3.12752 0.00262 3.12524 -0.02167 0.00154 3.13782 -3.12706 0.00887 -0.00395 3.13199 0.00028 -3.14101 -3.13158 0.01032 -0.00699 3.13430 -3.13710 0.00419 0.00143 3.14018 -3.13485 0.00390 0.00344 3.14066 -3.13234 0.00488 3.12413 -0.13201 -0.01610 3.01095 -0.00195 3.14155 -3.14068 0.00282 -0.00051 3.13917 -3.13771 0.00198 3.08801 -0.05654 0.05156 -3.09299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000016 0.002416 0.000492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.206457e-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 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 34 20 4 9 23 6 6 7 8 15 10 21 11 22 12 13 14 24 14 25 16 26 17 27 29 19 28 18 30 18 31 32 20 33 1.4098 0.995 1.2574 1.3539 1.4164 1.0307 1.346 1.4913 1.4227 1.4232 1.4662 1.412 1.096 1.4088 1.0942 1.4201 1.4191 1.4132 1.0957 1.4162 1.0959 1.41 1.0976 1.4092 1.0926 1.0956 1.3778 1.0997 1.4147 1.0954 1.4162 1.0957 1.0949 1.4736 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 4 4 9 3 6 6 7 4 4 5 5 5 10 5 5 11 3 3 12 7 7 14 8 8 14 9 9 16 9 9 17 10 10 11 6 6 19 12 12 18 13 13 18 16 16 17 15 15 20 1 1 2 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 9 23 23 6 7 8 8 5 15 15 10 21 21 11 22 22 12 13 13 14 24 24 14 25 25 16 26 26 17 27 27 11 29 29 19 28 28 18 30 30 18 31 31 17 32 32 20 33 33 2 19 19 108.7907 120.5922 121.1517 117.7153 121.5073 120.6843 120.8543 118.4607 115.2364 126.3604 118.3408 120.7379 120.0889 119.1556 120.7093 118.602 120.6873 118.2559 121.4526 120.2836 120.2886 119.6333 120.0757 120.385 119.6814 119.9303 119.7254 120.151 120.1229 119.2469 119.1148 121.6374 119.416 120.2738 120.3102 128.786 115.7206 115.4933 120.4242 119.4361 120.1396 120.9328 119.2339 119.8328 119.3866 120.2668 120.3465 119.8941 124.1372 115.6685 121.853 110.6274 127.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 34 34 9 23 4 4 23 23 3 3 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 21 21 5 5 22 22 3 3 13 13 3 3 12 12 7 7 24 24 8 8 25 25 9 9 26 26 9 9 27 27 6 6 28 28 12 12 30 30 13 13 31 31 15 15 33 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 20 20 4 4 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 2 19 6 6 12 13 12 13 5 15 4 15 4 15 10 21 10 21 11 22 11 22 19 28 19 28 14 24 14 24 14 25 14 25 16 26 16 26 17 27 17 27 11 29 11 29 10 29 10 29 18 30 18 30 18 31 18 31 20 33 20 33 17 32 17 32 16 32 16 32 1 2 1 0.7498 -179.399 -176.5386 -5.1652 172.9662 -8.0509 1.3036 -179.7136 175.2605 -1.8 158.8505 -23.8389 -20.8419 156.4687 179.8465 -1.6893 -0.4539 178.0104 179.765 -0.6666 0.0659 179.6343 -30.4019 149.5218 152.6192 -27.457 0.4159 179.8464 -178.0625 1.368 0.3626 179.6998 -179.1968 0.1404 179.0751 -1.2278 0.08 179.7771 -179.182 0.4981 -0.2195 179.4605 0.0171 -179.9823 -179.4108 0.5898 -0.404 179.5953 -179.7395 0.2598 0.0859 179.9224 -179.6113 0.2252 0.1966 179.9433 -179.4751 0.2716 179.0197 -7.552 -0.9041 172.5242 -0.1094 179.9966 -179.9448 0.1612 -0.0334 179.8605 -179.7786 0.1153 176.9143 -3.2451 2.9471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:14,18,10,11,16,17,7,8,12,13,15,19,5,9,6,20,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s9;s9;s10s11;s6;s12;s13;s16s17;s15;s1s2s19;s7;s8;s3;s10;s11;s12;s13;s15;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238977 0.000000 4.946518 5.345215 0.000000 5.349686 5.350061 1.346779 0.000000 5.940566 5.246576 3.650350 2.371407 0.000000 4.815962 4.427449 2.332334 1.311829 1.490443 0.000000 6.676829 5.535676 4.615185 3.395453 1.403091 2.503744 0.000000 6.577607 6.144713 4.333022 3.067754 1.402171 2.503619 2.433615 0.000000 6.123211 6.694945 1.435450 2.386896 4.741856 3.613318 5.658979 5.276896 0.000000 7.857262 6.625508 5.891381 4.604277 2.420032 3.784275 1.397109 2.801355 6.850635 0.000000 7.774257 7.140694 5.674767 4.370026 2.420263 3.784969 2.801938 1.397842 6.540637 2.422851 0.000000 6.237313 7.066828 2.423608 3.644218 6.009010 4.744850 6.884730 6.604479 1.409747 8.137491 7.903531 0.000000 7.358656 7.819869 2.490456 2.830645 4.908961 4.139303 5.792238 5.221243 1.406709 6.796114 6.319294 2.448552 0.000000 8.346567 7.352378 6.338883 5.000183 2.794441 4.284785 2.424459 2.424097 7.234605 1.399173 1.398399 8.589804 7.029609 0.000000 3.590025 2.955547 2.976949 2.520159 2.497380 1.472116 3.150007 3.513882 4.402603 4.433875 4.698991 5.238454 5.246413 5.073516 0.000000 7.549471 8.450518 3.705989 4.801258 7.154620 5.994470 8.009482 7.655694 2.417676 9.196514 8.892094 1.395967 2.806567 9.595630 6.601001 0.000000 8.488565 9.081364 3.748313 4.222898 6.268827 5.531735 7.101780 6.513638 2.414655 8.046487 7.535329 2.805530 1.394806 8.244030 6.605907 2.420537 0.000000 8.578754 9.365882 4.226564 5.038972 7.271848 6.328445 8.110112 7.623931 2.792680 9.163302 8.738417 2.427698 2.428396 9.450225 7.192654 1.398203 1.399530 0.000000 2.331592 2.438533 3.124432 3.161517 3.661500 2.487220 4.466694 4.426745 4.510507 5.710485 5.680215 5.073683 5.567314 6.226573 1.341501 6.461255 6.850355 7.237990 0.000000 1.379758 1.210337 4.449732 4.590648 4.855768 3.832082 5.433449 5.648623 5.778022 6.610753 6.788682 6.126733 6.932080 7.209696 2.445093 7.507354 8.169519 8.426258 1.469776 0.000000 6.539283 5.204469 4.612065 3.577361 2.166429 2.716072 1.088271 3.420335 5.658349 2.159144 3.890142 6.761346 5.933825 3.410741 3.077968 7.905211 7.216435 8.109623 4.411485 5.236118 0.000000 6.351662 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-35.7141 13.9001 13.5434 56.8814 13.7487 -29.3300 9.9998 -35.1231 -17.5484 -5794.1723 -2974.0705 -431.7738 -163.4768 -14.0983 3.9073 33.7387 -21.5711 -147.7006 -1514.7335 -1147.1271 -662.1135 -2.0496 108.5933 -24.9616 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 0 252.18339999999984 AuxInfo=1/0/N:14,18,10,11,16,17,7,8,12,13,15,19,5,9,6,20,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s9;s9;s10s11;s6;s12;s13;s16s17;s15;s1s2s19;s7;s8;s3;s10;s11;s12;s13;s15;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332311 0.000000 4.934790 5.308395 0.000000 5.432538 5.338632 1.353911 0.000000 6.139465 5.222824 3.672624 2.397310 0.000000 4.935936 4.395329 2.355738 1.345987 1.491257 0.000000 6.277120 5.062313 4.864546 3.680795 1.422677 2.532423 0.000000 7.430453 6.552194 4.157278 2.829654 1.423233 2.535039 2.445294 0.000000 6.000406 6.619750 1.416409 2.406494 4.793540 3.648970 6.082989 4.960462 0.000000 7.626640 6.268571 6.110613 4.840796 2.463993 3.830371 1.412010 2.822889 7.233058 0.000000 8.597512 7.521669 5.560675 4.226313 2.461314 3.828907 2.820929 1.408769 6.314918 2.443064 0.000000 6.021230 6.973385 2.434617 3.678667 6.059656 4.785215 7.294993 6.319622 1.420097 8.512791 7.690317 0.000000 7.285794 7.776444 2.473389 2.851158 4.995709 4.196747 6.352544 4.790010 1.419091 7.313032 6.002268 2.462315 0.000000 8.691316 7.406514 6.408467 5.066508 2.851918 4.343173 2.450239 2.451217 7.339419 1.413183 1.416186 8.692719 7.170768 0.000000 3.657162 2.933357 2.923169 2.510289 2.539608 1.466225 2.959932 3.815691 4.338822 4.356475 4.975077 5.166572 5.220002 5.200871 0.000000 7.316234 8.367029 3.727440 4.850854 7.234165 6.057131 8.524449 7.313992 2.447555 9.677241 8.626979 1.410014 2.834865 9.730079 6.549690 0.000000 8.378324 9.039852 3.747847 4.257812 6.372930 5.603688 7.736626 6.048222 2.440034 8.646152 7.171739 2.823726 1.409204 8.406017 6.588419 2.444022 0.000000 8.404023 9.311823 4.246490 5.091771 7.376944 6.407982 8.726465 7.207249 2.830602 9.745507 8.409249 2.451501 2.458280 9.612203 7.168570 1.414717 1.416186 0.000000 2.371247 2.451385 3.029929 3.178093 3.821581 2.564999 4.189788 5.070241 4.351620 5.594671 6.277891 4.860862 5.467029 6.505540 1.377834 6.260878 6.736110 7.085046 0.000000 1.409834 1.257376 4.397806 4.614036 4.962396 3.878570 5.038261 6.280443 5.656068 6.371548 7.390343 5.950082 6.857499 7.437115 2.468539 7.333448 8.079334 8.297893 1.473575 0.000000 5.517590 4.253584 5.026492 4.031266 2.188271 2.753676 1.095962 3.443968 6.349493 2.168582 3.916461 7.443165 6.813305 3.436320 2.637810 8.745152 8.217207 9.094662 3.671269 4.299092 0.000000 7.627017 6.960585 3.703957 2.502799 2.171110 2.730625 3.432314 1.094151 4.252822 3.916962 2.180623 5.614254 3.920390 3.446407 4.127188 6.490866 5.104394 6.285409 5.263260 6.566681 4.343974 0.000000 4.023748 4.532793 1.030742 2.083108 4.070517 2.605684 5.091844 4.793992 2.103955 6.429696 6.193450 2.590388 3.384856 6.903953 2.610836 3.995316 4.542822 4.796877 2.350199 3.573115 5.055030 4.477412 0.000000 7.969539 6.490148 7.026108 5.803133 3.452346 4.704500 2.173523 3.918539 8.204326 1.095677 3.438611 9.450919 8.341379 2.179342 4.994557 10.651588 9.685794 10.765974 6.140122 6.728206 2.487808 5.012600 7.259655 0.000000 9.569703 8.535446 6.163974 4.878792 3.450615 4.704774 3.916785 2.171288 6.726318 3.437346 1.095868 8.104168 6.212963 2.180640 5.935399 8.907131 7.239530 8.534604 7.222501 8.380357 5.012322 2.509846 6.887458 4.346606 0.000000 5.231945 6.328936 2.658861 4.004924 6.284057 4.887030 7.410870 6.746835 2.187972 8.709582 8.149142 1.097604 3.456691 9.041083 4.948499 2.178590 3.921319 3.445791 4.413101 5.300150 7.414756 6.158003 2.365322 9.583946 8.666092 0.000000 7.540561 7.793492 2.701742 2.524304 4.306065 3.793062 5.655433 3.920299 2.171740 6.487683 5.043411 3.445011 1.092610 6.237212 5.028019 3.927282 2.189734 3.456381 5.507710 6.956558 6.234614 3.048863 3.723005 7.531041 5.211251 4.349259 0.000000 3.976159 2.553558 3.922293 3.394531 2.725128 2.181403 2.742438 4.020916 5.322690 4.023298 4.982096 6.134956 6.164795 4.990200 1.099656 7.518177 7.539248 8.140873 2.100457 2.601272 2.287713 4.509626 3.585576 4.523039 5.983949 5.869942 5.908020 0.000000 9.716213 8.352703 7.482627 6.135911 3.947510 5.438765 3.443698 3.444084 8.370224 2.181397 2.184493 9.737103 8.118876 1.095596 6.267790 10.736252 9.302443 10.550488 7.569398 8.451109 4.339714 4.353352 7.995872 2.514621 2.515899 10.114138 7.145361 5.994452 0.000000 7.611436 8.827028 4.602013 5.810445 8.196282 6.951760 9.455614 8.341352 3.438011 10.650261 9.671674 2.169403 3.930297 10.754400 7.293770 1.095441 3.439758 2.181213 6.859040 7.786213 9.609382 7.533873 4.687700 11.604328 9.968241 2.499217 5.022676 8.241539 11.773102 0.000000 9.361768 9.941752 4.635098 4.919044 6.812098 6.243567 8.167292 6.289770 3.431111 8.939525 7.261113 3.919459 2.166729 8.545976 7.360239 3.437732 1.095736 2.179480 7.621851 9.008061 8.746225 5.312383 5.507183 9.991268 7.179572 5.017054 2.517593 8.280845 9.359347 4.347206 0.000000 9.398425 10.373422 5.341329 6.165040 8.418378 7.489223 9.776539 8.173335 3.925479 10.759036 9.323242 3.443489 3.448813 10.562908 8.263310 2.182111 2.184287 1.094879 8.160411 9.349935 10.168658 7.216453 5.873683 11.789135 9.369649 4.349911 4.362544 9.233048 11.469239 2.516598 2.514453 0.000000 2.467791 3.361441 2.663129 3.122032 4.290714 2.923499 4.818987 5.425473 3.809610 6.222173 6.698622 4.202900 4.963041 7.045812 2.188852 5.556176 6.144513 6.405278 1.095079 2.183712 4.381570 5.478106 1.984890 6.821457 7.585777 3.763696 5.126382 3.109717 8.122392 6.126986 7.058913 7.455579 0.000000 0.995022 2.397264 5.883950 6.355460 6.901606 5.774351 6.913862 8.223787 6.948972 8.213902 9.340308 6.910758 8.252369 9.343800 4.414519 8.184563 9.335093 9.317688 3.232250 1.970135 6.079166 8.471886 4.950665 8.461882 10.335066 6.062951 8.510987 4.541148 10.337919 8.413169 10.329688 10.297426 3.452520 0.000000 0.3290325 0.2131437 0.1312485 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= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9369 LenP2D= 29898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 219 219 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.512526526907 -876.627049724085 -0.114523197178 -876.710636471359 -0.083586747274 -876.102631098435 0.608005372924 -876.809326369988 -0.706695271553 -876.858423904205 -0.049097534216 -876.863352244541 -0.004928340336 -876.864108694358 -0.000756449817 -876.864187795428 -0.000079101070 -876.864194739824 -0.000006944396 -876.864246089505 -0.000051349681 -876.864246047650 0.000000041854 -876.864246436932 -0.000000389282 -876.864246548548 -0.000000111615 -876.864246573018 -0.000000024471 -876.864246574113 -0.000000001095 -876.864246574275 -0.000000000161 -876.864246574280 -0.000000000005 -876.864246574288 -0.000000000007 -876.864246574 19 8.734368953840e+02 -4.745291542581e+03 1.644044070492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.37847237e-01 -2.27910443e-02 -1.63366865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 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 0.020129820 -0.012844868 -0.023745731 -0.053828935 -0.011298362 0.048341333 0.019943929 0.006474110 0.003740497 0.006429814 0.007661720 -0.007673425 0.009045634 -0.007482634 0.003252806 -0.017871116 -0.001181164 0.004163469 -0.003210567 -0.002932495 0.002782201 0.003382823 0.000521237 -0.005409507 -0.016705280 -0.015947504 -0.002015148 -0.005761894 0.001536645 0.009776992 -0.001004204 0.006240039 -0.008906829 -0.000960561 0.000486853 -0.000386713 -0.011359227 0.005590686 -0.000946721 -0.007610300 0.007469899 0.000146654 -0.001220809 0.026164938 0.016126124 0.008056709 -0.008317145 0.001136793 0.002315889 0.008555234 -0.000123235 0.011032977 0.004706704 0.000190831 0.008044114 -0.022762156 -0.009991775 0.034748036 0.011496522 -0.030175459 0.001206997 -0.002958882 0.004322466 0.002396007 -0.001476534 -0.002892353 -0.001446109 -0.002830881 -0.000825208 -0.002368317 0.001111361 0.003817565 -0.000934421 0.002589448 -0.003711345 -0.002640644 -0.006603523 0.000273687 -0.002363990 -0.001486039 0.000049787 -0.000621070 -0.003637302 -0.004506170 -0.003555891 0.003397089 0.000005708 0.002950442 -0.002503993 0.000389072 0.000340056 0.003550291 -0.000193172 0.005094119 0.001603657 0.000123030 0.000197933 0.001595147 -0.000064588 -0.001851962 0.003511903 0.002928363 0.053828935 0.011402807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.884271038393 -876.884295124666 -0.000024086273 -876.884294246746 0.000000877920 -876.884295245396 -0.000000998650 -876.884295307063 -0.000000061667 -876.884295325167 -0.000000018103 -876.884295326169 -0.000000001003 -876.884295326267 -0.000000000098 -876.884295326306 -0.000000000039 -876.884295326271 0.000000000035 -876.884295326 10 8.725537041378e+02 -4.727777330851e+03 1.635689277607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V V V V -18.812696 -18.765939 -14.080920 -14.055164 -10.040002 -9.963319 -9.958201 -9.942484 -9.936246 -9.922347 -9.919961 -9.917828 -9.915823 -9.911636 -9.911341 -9.909202 -9.908762 -9.908422 -9.907866 -9.904685 -1.014932 -0.962354 -0.935091 -0.818592 -0.782372 -0.764329 -0.740540 -0.698740 -0.686905 -0.676909 -0.663280 -0.638321 -0.595118 -0.574633 -0.556224 -0.544307 -0.532585 -0.525866 -0.499871 -0.477239 -0.470669 -0.446910 -0.440402 -0.417304 -0.411434 -0.406206 -0.403673 -0.399017 -0.397276 -0.390876 -0.385407 -0.382807 -0.374024 -0.366994 -0.340523 -0.339373 -0.328055 -0.323540 -0.314191 -0.311099 -0.302005 -0.292426 -0.276411 -0.255257 -0.245336 -0.237474 -0.236459 -0.230967 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0.919324 0.928755 0.944068 0.964789 0.972129 0.978415 0.992378 1.000686 1.013523 1.032933 1.053312 1.072054 1.107141 1.126438 1.149249 1.158507 1.186995 1.192004 1.258146 1.270539 1.287724 1.304612 1.336739 1.358727 1.425290 1.471548 1.491170 1.521807 1.557640 1.710380 22.262757 22.271383 22.398288 22.493471 22.528707 22.547403 22.553374 22.555904 22.616390 22.623447 22.661672 22.679783 22.686143 22.713725 22.759280 22.777878 31.457435 31.544748 41.451283 41.533513 29.116338 29.117431 22.044835 22.045854 15.957795 15.956485 15.954423 15.954075 15.954462 15.954271 15.955106 15.956275 15.956077 15.954856 15.956321 15.954584 15.955603 15.956202 15.955886 15.954437 2.505720 2.033437 2.845877 1.739767 1.517019 1.604999 1.679188 1.637960 1.607170 1.606788 1.752340 1.719248 1.639275 1.483797 1.572207 1.545093 1.603124 1.636747 1.288552 1.233602 1.219581 1.327446 1.567183 2.156410 1.468451 1.417254 1.402327 1.344146 1.514490 1.435707 1.255638 1.360281 1.204679 1.396463 2.218303 1.103520 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2.501393 2.770788 2.623969 2.554346 2.673301 2.413438 2.714381 2.836074 2.640484 2.923690 2.938408 2.838335 2.917131 2.940701 2.918843 2.898243 2.894937 2.902552 2.655232 2.785574 2.994460 3.096113 2.607446 2.731076 2.615035 2.671493 2.731113 2.676530 2.616647 2.708970 2.737057 2.727289 2.863288 2.762196 2.810823 3.865333 2.994569 2.938730 3.961690 4.854044 5.150142 57.410589 57.412905 57.406368 57.405201 57.408649 57.405423 57.404337 57.404913 57.400090 57.392060 57.395951 57.396989 57.398417 57.386435 57.381184 57.379859 80.093981 80.043551 105.854746 105.842123 8.725537041378D+02 PT7120.600S 2018-01-29T03:31:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C 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 -0.435833 -0.216787 -0.439284 0.060169 0.389745 -0.145933 -0.399304 -0.395991 0.470984 -0.228852 -0.218664 -0.432419 -0.363161 -0.239650 -0.192923 -0.193972 -0.195138 -0.262845 -0.331887 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31.54475 41.45128 41.53351 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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|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|V|V|V|V|V -18.81270 -18.76594 -14.08092 -14.05516 -10.04000 -9.96332 -9.95820 -9.94248 -9.93625 -9.92235 -9.91996 -9.91783 -9.91582 -9.91164 -9.91134 -9.90920 -9.90876 -9.90842 -9.90787 -9.90468 -1.01493 -0.96235 -0.93509 -0.81859 -0.78237 -0.76433 -0.74054 -0.69874 -0.68691 -0.67691 -0.66328 -0.63832 -0.59512 -0.57463 -0.55622 -0.54431 -0.53259 -0.52587 -0.49987 -0.47724 -0.47067 -0.44691 -0.44040 -0.41730 -0.41143 -0.40621 -0.40367 -0.39902 -0.39728 -0.39088 -0.38541 -0.38281 -0.37402 -0.36699 -0.34052 -0.33937 -0.32805 -0.32354 -0.31419 -0.31110 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85936 0.95430 0.89418 1.21306 0.99351 1.23320 0.45740 0.21580 0.48130 1.13254 0.85916 0.97701 0.85329 1.04062 1.29036 1.04178 0.28020 0.45252 0.32231 1.15914 0.83106 0.82735 0.76434 0.94509 0.98745 1.16037 0.13237 0.19220 0.43272 1.15984 0.83012 0.89477 0.78729 0.89903 1.11498 0.86500 -0.02303 0.22627 0.26821 1.17437 0.81387 0.75393 0.46005 0.90599 0.90701 0.78608 -0.18084 -0.15019 0.19538 1.17429 0.81400 0.75732 0.40544 0.86066 0.90945 0.82901 -0.01889 0.03848 0.22504 1.17438 0.81401 0.75109 0.56567 0.90861 0.93475 0.76941 0.03978 0.18208 0.24227 1.17439 0.81401 0.75295 0.55967 0.94784 0.90397 0.75855 0.17747 0.06214 0.22824 1.17440 0.81412 0.77063 0.28339 0.82438 0.93414 0.81576 -0.08540 -0.17690 0.17574 1.17441 0.81414 0.75545 0.52206 0.93421 0.90908 0.76160 0.15021 -0.02638 0.23785 1.17442 0.81413 0.75503 0.52509 0.91089 0.93345 0.76031 -0.03698 0.14817 0.24217 1.17434 0.81416 0.74782 0.54209 0.91213 0.91510 0.80106 0.08912 0.16191 0.25745 1.17434 0.81414 0.75190 0.53301 0.94466 0.89792 0.78440 0.09919 0.12672 0.23165 1.17443 0.81417 0.75632 0.52883 0.92121 0.92040 0.75832 0.06398 0.07248 0.23006 1.17444 0.81393 0.76072 0.52697 0.88229 0.91588 0.79289 0.18279 0.00953 0.16098 1.17442 0.81417 0.75764 0.51507 0.92355 0.91669 0.76138 0.05403 0.04559 0.22763 1.17443 0.81414 0.75691 0.52618 0.91218 0.93022 0.75744 -0.05317 0.13401 0.23845 1.17440 0.81420 0.75434 0.52925 0.93497 0.89846 0.77330 0.13518 0.00822 0.23509 1.17435 0.81412 0.75047 0.53593 0.88618 0.89464 0.84490 0.17815 0.02068 0.22143 1.17465 0.81399 0.80535 0.24331 0.80084 0.86845 0.77030 0.11238 0.12911 0.13785 0.51646 0.23944 0.51345 0.22837 0.49026 0.19878 0.51594 0.25632 0.51607 0.25747 0.51408 0.26009 0.51078 0.21578 0.50681 0.22180 0.51576 0.25433 0.51557 0.25617 0.51547 0.25643 0.51533 0.25326 0.51114 0.22570 0.47351 0.14606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C 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 -0.434488 -0.249809 -0.432091 -0.022475 0.334349 0.005188 -0.382041 -0.379229 0.469731 -0.232640 -0.226680 -0.415174 -0.357917 -0.240191 -0.220406 -0.190191 -0.190785 -0.257433 -0.320856 0.143760 0.244106 0.258179 0.310958 0.227746 0.226463 0.225832 0.273436 0.271392 0.229915 0.228256 0.228092 0.231403 0.263167 0.380434 0.00000 7.77091958e-01 3.84224477e-02 -2.02623826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9752 0.0977 -0.5150 2.0435 -104.8636 -102.2402 -125.1155 -7.0503 4.0325 2.5764 5.8761 8.4996 -14.3757 -7.0503 4.0325 2.5764 45.3560 -22.4949 4.1905 12.7667 42.8273 -19.3738 3.5609 3.5714 -8.2870 -27.8007 -5600.7427 -3004.8306 -247.4048 -74.0530 252.4273 69.0695 110.5538 242.6375 50.0215 -1625.9544 -1230.1606 -751.6207 19.1474 114.9079 30.7102 0 -876.8842953 4.618E-9 2.831E-5 4.3687682,6.3192192,-10.6879874,-5.241751,2.9980281,1.915518 C01 [X(C16H14N2O2)] 0.777092 0.0384224 -0.2026238 @ 0.000002708 -0.000039728 -0.000005035 0.000069246 -0.000004204 -0.000054601 0.000062752 0.000032612 -0.000007102 0.000030281 -0.000054277 0.000009702 0.000036858 -0.000043744 0.000000570 -0.000073825 0.000074819 0.000040975 -0.000038581 -0.000006225 -0.000002339 -0.000031540 0.000044902 -0.000014861 -0.000041177 -0.000019138 0.000023082 -0.000008339 0.000018589 -0.000010906 0.000028686 -0.000020765 0.000019381 0.000000355 0.000004029 -0.000008204 0.000009765 0.000022593 -0.000003953 0.000000981 -0.000020821 -0.000026465 0.000060553 -0.000090714 -0.000029819 0.000000023 -0.000005739 0.000003491 -0.000000595 0.000001864 -0.000004097 -0.000002771 0.000004225 0.000002363 -0.000009236 0.000079274 0.000010256 -0.000090737 0.000010682 0.000066967 0.000022816 0.000003929 -0.000004315 0.000013793 -0.000008863 0.000005733 -0.000026113 0.000005706 -0.000000956 -0.000002650 0.000003707 0.000010110 -0.000012514 0.000006963 -0.000005779 -0.000004222 -0.000003313 0.000001382 -0.000004384 -0.000006180 -0.000000925 0.000006239 0.000017952 -0.000026936 0.000001204 0.000007894 0.000011707 0.000000780 -0.000001642 0.000003020 0.000000224 0.000004409 0.000004701 0.000003816 0.000001773 0.000002971 -0.000008358 -0.000012890 -0.000006991 0.000003961 -0.000007682 -0.000003129 252.18339999999984 AuxInfo=1/0/N:14,18,10,11,16,17,7,8,12,13,15,19,5,9,6,20,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s9;s9;s10s11;s6;s12;s13;s16s17;s15;s1s2s19;s7;s8;s3;s10;s11;s12;s13;s15;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246963 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:14,18,10,11,16,17,7,8,12,13,15,19,5,9,6,20,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s9;s9;s10s11;s6;s12;s13;s16s17;s15;s1s2s19;s7;s8;s3;s10;s11;s12;s13;s15;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10467.inp" -scrdir="/scratch/" chk=000246963-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 000246963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 12 12 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 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000104 0.000034 0.016631 0.003963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.121072e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.6500612030 228 536 228 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:14,18,10,11,16,17,7,8,12,13,15,19,5,9,6,20,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s9;s9;s10s11;s6;s12;s13;s16s17;s15;s1s2s19;s7;s8;s3;s10;s11;s12;s13;s15;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332311 0.000000 4.934790 5.308395 0.000000 5.432539 5.338633 1.353912 0.000000 6.139465 5.222823 3.672624 2.397310 0.000000 4.935936 4.395330 2.355737 1.345987 1.491257 0.000000 6.277120 5.062313 4.864545 3.680795 1.422677 2.532423 0.000000 7.430453 6.552193 4.157278 2.829653 1.423233 2.535038 2.445294 0.000000 6.000405 6.619750 1.416409 2.406494 4.793540 3.648970 6.082988 4.960463 0.000000 7.626640 6.268571 6.110613 4.840796 2.463993 3.830372 1.412010 2.822890 7.233058 0.000000 8.597513 7.521670 5.560676 4.226313 2.461314 3.828907 2.820929 1.408769 6.314919 2.443065 0.000000 6.021230 6.973386 2.434618 3.678668 6.059656 4.785215 7.294993 6.319623 1.420097 8.512792 7.690318 0.000000 7.285794 7.776444 2.473389 2.851158 4.995710 4.196746 6.352544 4.790010 1.419091 7.313032 6.002269 2.462315 0.000000 8.691316 7.406514 6.408467 5.066507 2.851918 4.343173 2.450239 2.451217 7.339419 1.413184 1.416186 8.692719 7.170768 0.000000 3.657162 2.933357 2.923169 2.510289 2.539608 1.466226 2.959932 3.815691 4.338822 4.356476 4.975078 5.166573 5.220002 5.200871 0.000000 7.316234 8.367028 3.727440 4.850854 7.234164 6.057131 8.524448 7.313992 2.447554 9.677241 8.626979 1.410013 2.834865 9.730079 6.549689 0.000000 8.378324 9.039852 3.747847 4.257812 6.372930 5.603687 7.736626 6.048222 2.440034 8.646152 7.171739 2.823726 1.409204 8.406016 6.588419 2.444023 0.000000 8.404023 9.311823 4.246490 5.091771 7.376944 6.407982 8.726465 7.207249 2.830601 9.745507 8.409249 2.451501 2.458280 9.612202 7.168569 1.414718 1.416186 0.000000 2.371247 2.451385 3.029929 3.178093 3.821580 2.565000 4.189788 5.070240 4.351620 5.594671 6.277891 4.860862 5.467028 6.505540 1.377833 6.260877 6.736110 7.085046 0.000000 1.409835 1.257375 4.397807 4.614037 4.962396 3.878571 5.038262 6.280443 5.656068 6.371549 7.390344 5.950083 6.857500 7.437115 2.468539 7.333448 8.079334 8.297893 1.473575 0.000000 5.517591 4.253584 5.026492 4.031265 2.188271 2.753676 1.095962 3.443967 6.349493 2.168582 3.916461 7.443165 6.813305 3.436320 2.637811 8.745151 8.217206 9.094662 3.671269 4.299092 0.000000 7.627017 6.960584 3.703957 2.502798 2.171110 2.730624 3.432314 1.094151 4.252823 3.916962 2.180623 5.614255 3.920391 3.446407 4.127188 6.490866 5.104394 6.285409 5.263260 6.566682 4.343973 0.000000 4.023748 4.532793 1.030742 2.083108 4.070517 2.605684 5.091844 4.793992 2.103955 6.429696 6.193450 2.590389 3.384856 6.903953 2.610836 3.995315 4.542822 4.796877 2.350199 3.573116 5.055030 4.477412 0.000000 7.969538 6.490148 7.026108 5.803133 3.452346 4.704500 2.173523 3.918539 8.204327 1.095677 3.438611 9.450919 8.341379 2.179343 4.994557 10.651588 9.685793 10.765973 6.140122 6.728205 2.487807 5.012599 7.259655 0.000000 9.569704 8.535446 6.163975 4.878792 3.450615 4.704774 3.916785 2.171288 6.726319 3.437347 1.095868 8.104169 6.212963 2.180640 5.935400 8.907131 7.239530 8.534604 7.222501 8.380357 5.012322 2.509846 6.887458 4.346606 0.000000 5.231945 6.328936 2.658861 4.004925 6.284057 4.887030 7.410869 6.746835 2.187972 8.709582 8.149142 1.097604 3.456691 9.041082 4.948499 2.178590 3.921320 3.445791 4.413101 5.300150 7.414756 6.158003 2.365321 9.583945 8.666092 0.000000 7.540561 7.793492 2.701742 2.524304 4.306065 3.793062 5.655432 3.920299 2.171741 6.487683 5.043411 3.445012 1.092610 6.237212 5.028019 3.927283 2.189734 3.456381 5.507710 6.956558 6.234614 3.048863 3.723005 7.531041 5.211251 4.349260 0.000000 3.976159 2.553558 3.922293 3.394530 2.725127 2.181403 2.742438 4.020916 5.322690 4.023298 4.982096 6.134956 6.164795 4.990200 1.099656 7.518176 7.539247 8.140873 2.100457 2.601272 2.287713 4.509625 3.585576 4.523039 5.983949 5.869941 5.908019 0.000000 9.716213 8.352703 7.482627 6.135911 3.947510 5.438765 3.443699 3.444084 8.370224 2.181397 2.184493 9.737103 8.118876 1.095596 6.267790 10.736252 9.302443 10.550487 7.569398 8.451109 4.339714 4.353351 7.995872 2.514622 2.515899 10.114137 7.145360 5.994452 0.000000 7.611436 8.827028 4.602012 5.810445 8.196282 6.951760 9.455614 8.341352 3.438011 10.650261 9.671674 2.169403 3.930297 10.754399 7.293770 1.095441 3.439758 2.181213 6.859040 7.786213 9.609382 7.533873 4.687700 11.604327 9.968241 2.499217 5.022676 8.241538 11.773102 0.000000 9.361768 9.941752 4.635098 4.919044 6.812097 6.243567 8.167291 6.289770 3.431111 8.939525 7.261113 3.919459 2.166729 8.545975 7.360239 3.437732 1.095736 2.179480 7.621851 9.008061 8.746225 5.312383 5.507183 9.991268 7.179572 5.017054 2.517593 8.280845 9.359346 4.347206 0.000000 9.398425 10.373422 5.341329 6.165040 8.418378 7.489222 9.776539 8.173335 3.925479 10.759036 9.323242 3.443489 3.448813 10.562907 8.263309 2.182111 2.184286 1.094879 8.160411 9.349935 10.168658 7.216452 5.873683 11.789135 9.369649 4.349911 4.362544 9.233048 11.469238 2.516598 2.514452 0.000000 2.467791 3.361442 2.663129 3.122032 4.290714 2.923499 4.818987 5.425472 3.809610 6.222173 6.698622 4.202900 4.963040 7.045812 2.188852 5.556176 6.144513 6.405278 1.095079 2.183713 4.381570 5.478106 1.984890 6.821456 7.585777 3.763695 5.126381 3.109717 8.122392 6.126985 7.058912 7.455578 0.000000 0.995022 2.397263 5.883950 6.355460 6.901606 5.774350 6.913862 8.223787 6.948972 8.213902 9.340307 6.910758 8.252368 9.343799 4.414518 8.184562 9.335093 9.317688 3.232249 1.970134 6.079166 8.471886 4.950664 8.461881 10.335066 6.062951 8.510987 4.541148 10.337918 8.413169 10.329688 10.297426 3.452520 0.000000 C16H14N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:14,18,10,11,16,17,7,8,12,13,15,19,5,9,6,20,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s9;s9;s10s11;s6;s12;s13;s16s17;s15;s1s2s19;s7;s8;s3;s10;s11;s12;s13;s15;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3290325 0.2131437 0.1312485 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= 11026 NPrTT= 57078 LenC2= 9369 LenP2D= 29898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 219 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.533277403313 -876.630120827450 -0.096843424136 -876.662936697229 -0.032815869779 -876.249035466555 0.413901230674 -876.857696022915 -0.608660556361 -876.877256028552 -0.019560005637 -876.883092204231 -0.005836175678 -876.884174218948 -0.001082014717 -876.884239375830 -0.000065156882 -876.884257466188 -0.000018090358 -876.884318333012 -0.000060866823 -876.884317826578 0.000000506434 -876.884318592278 -0.000000765700 -876.884318587283 0.000000004995 -876.884318646812 -0.000000059529 -876.884318650953 -0.000000004141 -876.884318651372 -0.000000000418 -876.884318651408 -0.000000000036 -876.884318651393 0.000000000015 -876.884318651 19 8.725534683427e+02 -4.727776632548e+03 1.635688784351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.69D+03 3.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 4.04D+02 4.02D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.44D+00 1.11D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.49D-04 1.81D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.57D-07 2.46D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.47D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.23D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.796 16.423 277.808 -1.760 -0.735 86.428 769.229 85.358 560.618 3.068 -2.205 144.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2457.100S 2018-01-29T03:41:30.000+01:00 -18.81270 -18.76594 -14.08093 -14.05517 -10.04000 -9.96332 -9.95821 -9.94249 -9.93625 -9.92236 -9.91997 -9.91783 -9.91583 -9.91164 -9.91134 -9.90921 -9.90877 -9.90843 -9.90787 -9.90469 -1.01493 -0.96236 -0.93509 -0.81859 -0.78237 -0.76433 -0.74054 -0.69874 -0.68691 -0.67691 -0.66328 -0.63832 -0.59512 -0.57464 -0.55623 -0.54431 -0.53259 -0.52587 -0.49987 -0.47724 -0.47067 -0.44691 -0.44041 -0.41731 -0.41144 -0.40621 -0.40368 -0.39902 -0.39728 -0.39088 -0.38541 -0.38281 -0.37403 -0.36700 -0.34053 -0.33938 -0.32806 -0.32355 -0.31419 -0.31110 -0.30201 -0.29243 -0.27641 -0.25526 -0.24534 -0.23748 -0.23646 -0.23097 -0.22764 -0.18462 -0.12086 -0.06573 -0.04729 -0.03902 -0.02956 -0.00691 0.02398 0.03831 0.05686 0.08726 0.09374 0.09793 0.10240 0.10820 0.12288 0.12552 0.12929 0.13459 0.13777 0.13862 0.14418 0.15209 0.15650 0.16464 0.17144 0.18287 0.19889 0.20631 0.20965 0.21571 0.21642 0.22920 0.23641 0.24453 0.25067 0.26093 0.26756 0.26871 0.27446 0.27691 0.28379 0.28925 0.29845 0.32187 0.32361 0.32639 0.33107 0.33506 0.34439 0.34649 0.35264 0.35647 0.36012 0.36439 0.37325 0.37595 0.37803 0.38030 0.38564 0.38986 0.39640 0.39860 0.40264 0.40681 0.40972 0.41276 0.42224 0.42726 0.43517 0.44177 0.45055 0.45486 0.45938 0.47231 0.47381 0.48532 0.49021 0.51246 0.52245 0.54224 0.57238 0.57276 0.58639 0.59348 0.59410 0.61095 0.61737 0.62018 0.62825 0.63396 0.64613 0.65481 0.66284 0.66857 0.68732 0.69721 0.73099 0.74102 0.74738 0.77985 0.78815 0.80460 0.82831 0.85739 0.86235 0.87953 0.89841 0.91194 0.91932 0.92875 0.94406 0.96476 0.97211 0.97838 0.99233 1.00067 1.01351 1.03290 1.05333 1.07202 1.10711 1.12636 1.14925 1.15849 1.18694 1.19199 1.25812 1.27051 1.28771 1.30459 1.33674 1.35875 1.42526 1.47156 1.49119 1.52181 1.55764 1.71039 22.26275 22.27138 22.39828 22.49346 22.52870 22.54740 22.55337 22.55590 22.61638 22.62344 22.66167 22.67977 22.68613 22.71371 22.75928 22.77787 31.45743 31.54474 41.45128 41.53351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C 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 -0.434488 -0.249805 -0.432049 -0.022395 0.334249 0.005007 -0.382001 -0.379135 0.469667 -0.232627 -0.226658 -0.415185 -0.357841 -0.240226 -0.220295 -0.190181 -0.190737 -0.257453 -0.320908 0.143765 0.244100 0.258179 0.310966 0.227745 0.226460 0.225818 0.273412 0.271347 0.229931 0.228250 0.228064 0.231412 0.263172 0.380440 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 20 O O N N C C C C C C C C C C C C C C C C -0.054048 -0.249805 -0.121083 -0.022395 0.334249 0.005007 -0.137901 -0.120956 0.469667 -0.004882 -0.000198 -0.189367 -0.084429 -0.010295 0.051053 0.038069 0.037327 -0.026041 -0.057736 0.143765 0.00000 -7.87887240e-01 -6.80494504e-02 -1.44832925e-01 3.69796428e+02 1.64225532e+01 2.77808239e+02 -1.75979997e+00 -7.35106598e-01 8.64276508e+01 -5.3160 -0.0011 -0.0010 -0.0008 3.4655 5.2567 33.9416 40.4790 47.3289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9156 40.4428 47.3236 50.3365 56.3150 63.6144 120.0002 156.4436 159.2180 187.6318 230.3184 254.1800 275.5679 298.8273 307.4144 378.4550 406.1515 407.9954 450.9089 469.0570 501.2900 521.1366 556.6043 570.3305 606.4032 612.5789 617.1591 627.4204 658.8248 687.6807 697.2695 701.6911 705.1671 763.7992 775.1271 807.1291 835.4077 852.7784 873.3824 888.1698 907.4800 926.2871 964.6461 970.8471 980.5502 982.3373 986.7539 988.0307 992.6806 997.4331 1010.4188 1020.1796 1035.0096 1061.3984 1084.6829 1086.8117 1170.7759 1172.7147 1179.1166 1179.6118 1192.8065 1222.2951 1260.9825 1275.5287 1307.2030 1318.4995 1324.3254 1352.1473 1381.0436 1386.9223 1429.1497 1436.9122 1467.5946 1482.9915 1487.1502 1524.6525 1583.7451 1601.3838 1603.7905 1610.8736 1614.3319 1635.0761 3103.6658 3117.8512 3124.4964 3131.7506 3134.8870 3144.6983 3147.1221 3149.5713 3158.4248 3166.9848 3169.5941 3184.2578 3380.8478 3527.4469 4.0506 5.3142 5.0429 5.9580 5.7608 6.1546 5.3030 4.3263 5.5726 5.1900 4.7980 4.7046 5.1507 4.3459 4.4624 4.9697 2.8713 2.9033 3.7630 4.1154 2.9220 3.8756 2.4173 4.3667 1.5635 6.4138 5.5201 4.4346 6.2027 1.7512 1.9703 1.7744 4.9261 1.7065 1.9574 5.7031 1.2599 1.2548 2.3988 3.6559 1.4401 1.4362 3.0219 1.3687 1.5949 3.9896 2.9412 4.1906 1.3383 1.3379 1.7837 2.1219 1.9325 2.0661 1.6107 1.5476 1.0780 1.0538 1.3930 2.0025 1.2085 1.4095 2.5017 1.9099 1.4772 1.4397 1.4952 2.4289 7.9830 6.3752 2.5708 2.2600 3.4436 2.4107 2.6237 2.1575 6.0471 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