Gaussian 09 GINC-KIMIK2024 CBGUSER 000149283 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:16,14,11,9,10,8,12,13,15,7,5,6,2,3,4,1/E:(7,8)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:28OO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s1s8;s7;s2s5s7;s3s6s7;s11;s4s5s6;s14;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22661.inp" -scrdir="/scratch/" chk=000149283.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149283 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 14 14 16 16 8 10 12 13 15 12 15 24 13 15 25 9 11 12 13 9 10 17 18 19 20 21 14 22 23 16 26 27 28 1.4293 1.4334 1.2308 1.2308 1.2322 1.3869 1.3897 1.0163 1.3869 1.3896 1.0162 1.5392 1.5356 1.5254 1.5255 1.4903 1.4962 1.0805 1.098 1.0989 1.0826 1.0812 1.4925 1.095 1.0979 1.3376 1.0869 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 13 13 15 9 9 9 11 11 12 1 1 9 9 10 7 7 7 8 8 18 1 1 8 8 20 7 7 7 14 14 22 2 2 5 3 3 6 11 11 16 4 4 5 14 14 27 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 24 24 15 25 25 11 12 13 12 13 13 9 17 10 17 17 8 18 19 18 19 19 20 21 20 21 21 14 22 23 22 23 23 5 7 7 6 7 7 16 26 26 5 6 6 27 28 28 126.9119 116.5432 116.3273 126.9159 116.5322 116.3329 109.2944 107.0236 107.0233 109.5202 109.5287 114.3073 114.2786 116.1247 120.887 114.6584 119.7801 111.3912 110.6893 110.0275 108.217 110.6027 105.7517 117.4511 115.9874 117.9744 120.9728 114.5093 110.7759 112.3682 110.593 105.6985 110.0888 107.1474 122.293 122.8842 114.7227 122.3074 122.8775 114.7157 123.6838 118.2244 118.0766 122.4075 122.4201 115.1261 120.3881 121.6692 117.9427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 24 24 12 12 24 24 15 15 25 25 13 13 25 25 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 11 11 13 13 9 9 11 11 12 12 1 1 1 10 10 10 17 17 17 9 9 17 17 7 7 22 22 23 23 11 11 26 26 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 16 16 16 16 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 8 18 19 8 18 19 8 18 19 14 22 23 14 22 23 14 22 23 2 5 2 5 2 5 3 6 3 6 3 6 7 18 19 7 18 19 7 18 19 20 21 20 21 16 26 16 26 16 26 27 28 27 28 169.2847 -14.2562 -5.1272 171.332 -179.754 -2.173 -5.3316 172.2493 -169.2327 14.2962 5.1594 -171.3117 179.7305 2.1499 5.3287 -172.2519 -60.1756 179.3719 62.8512 -178.6936 60.8538 -55.6669 58.3525 -62.1 -178.6208 -173.9182 68.1082 -51.5751 -56.9682 -174.9417 65.375 69.1271 -48.8465 -168.5298 87.4111 -89.0246 -30.9601 152.6042 -154.2783 29.2861 -87.4412 89.0073 30.9345 -152.617 154.248 -29.3035 149.9952 -88.1089 27.298 83.3099 -154.7942 -39.3873 -72.3935 49.5024 164.9093 -152.0663 -1.9962 2.4131 152.4831 119.0642 -62.3879 -118.9693 59.5787 -3.5725 174.9755 179.3238 -0.7071 0.7739 -179.257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6772 LenP2D= 23221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.56D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00252 0.00425 0.00483 0.00735 0.01474 0.01720 0.01776 0.01837 0.01848 0.02412 0.02884 0.02959 0.03006 0.03071 0.03342 0.03878 0.04301 0.04433 0.04733 0.04990 0.05146 0.05654 0.06245 0.08193 0.08777 0.09158 0.11642 0.12696 0.12883 0.14264 0.15194 0.15784 0.15964 0.15988 0.16012 0.16020 0.16080 0.16109 0.17805 0.19237 0.21792 0.22049 0.23355 0.23418 0.23547 0.24942 0.25043 0.25146 0.26608 0.27786 0.29734 0.30342 0.31297 0.31866 0.33524 0.33840 0.33912 0.33998 0.34212 0.34992 0.35317 0.35472 0.35599 0.35718 0.35963 0.36649 0.38182 0.44317 0.44940 0.44962 0.45103 0.47364 0.47669 0.59678 0.88593 0.90173 0.90831 RFO step: Lambda=-4.94241188D-08. 1 2 0.00068038 0.00000048 0.00000115 0.00000110 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 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 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 2.86184 2.85166 2.37593 2.38125 2.37015 2.65454 2.65447 1.93811 2.65488 2.66104 1.93867 2.98189 2.98008 2.91421 2.90512 2.87307 2.83242 2.07074 2.09368 2.08802 2.07263 2.07505 2.86293 2.08854 2.08634 2.56310 2.08096 2.07064 2.07311 2.22528 2.03927 2.01856 2.22904 2.03852 2.01519 1.92548 1.85782 1.90533 1.87323 1.89499 2.00634 1.97710 1.98186 2.11870 2.03300 2.06392 2.00877 1.90707 1.87181 1.89384 1.90846 1.86913 2.00309 1.99883 2.08693 2.08096 2.02315 1.97868 1.86764 1.86893 1.91758 1.93024 1.89793 2.09722 2.12930 2.05665 2.09044 2.13958 2.05317 2.17360 2.02730 2.08209 2.14703 2.14121 1.99494 2.12142 2.12079 2.04097 3.14001 -0.00575 0.01198 -3.13378 -3.13780 0.00592 -0.00963 3.13409 -3.09484 0.04932 0.01346 -3.12557 3.11413 -0.02958 0.00545 -3.13826 -0.88335 -3.01869 1.24418 -2.91027 1.23757 -0.78275 1.19766 -0.93768 -2.95800 -3.13514 1.03115 -1.00141 -1.11786 3.04842 1.01586 1.06077 -1.05613 -3.08869 1.04915 -2.08820 -1.01255 2.13329 -3.12230 0.02354 -1.09610 2.04285 1.00373 -2.14050 3.10153 -0.04270 2.95121 -1.18955 0.84359 1.76279 -2.37796 -0.34482 -0.98532 1.15712 -3.09293 -2.72310 -0.04744 0.01830 2.69396 1.94204 -1.22078 -2.25254 0.86783 -0.15723 2.96314 3.12783 -0.01272 0.00808 -3.13247 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00012 -0.00009 -0.00001 0.00000 -0.00002 -0.00003 0.00007 0.00002 0.00000 0.00003 0.00001 0.00009 -0.00009 0.00002 0.00001 -0.00005 0.00008 0.00001 0.00007 0.00001 0.00002 0.00001 0.00006 0.00003 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00000 0.00003 -0.00002 0.00004 -0.00005 -0.00018 0.00010 0.00003 0.00006 -0.00015 0.00006 -0.00011 0.00011 0.00005 -0.00004 -0.00005 0.00004 0.00007 0.00005 -0.00008 -0.00010 0.00004 -0.00003 -0.00005 0.00007 -0.00011 0.00002 0.00015 -0.00003 -0.00001 -0.00001 0.00007 0.00000 -0.00007 0.00002 0.00002 -0.00004 0.00009 -0.00002 -0.00007 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 -0.00007 -0.00018 0.00001 -0.00010 0.00007 0.00003 0.00000 -0.00005 0.00021 0.00022 0.00018 0.00019 -0.00010 -0.00005 -0.00007 -0.00002 -0.00019 -0.00022 -0.00013 -0.00030 -0.00033 -0.00024 -0.00024 -0.00027 -0.00017 0.00047 0.00057 0.00050 0.00049 0.00058 0.00051 0.00065 0.00074 0.00067 0.00044 0.00055 0.00036 0.00048 0.00021 0.00032 -0.00048 -0.00050 -0.00052 -0.00053 -0.00033 -0.00034 0.00058 0.00055 0.00052 0.00077 0.00074 0.00071 0.00063 0.00059 0.00057 -0.00026 -0.00027 -0.00010 -0.00011 0.00000 -0.00003 -0.00007 -0.00011 -0.00011 -0.00015 -0.00010 -0.00002 -0.00007 0.00002 0.00022 -0.00018 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00008 -0.00005 -0.00005 -0.00001 0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00010 -0.00007 0.00000 0.00001 -0.00001 -0.00006 0.00015 0.00009 -0.00009 -0.00007 -0.00002 -0.00016 0.00003 -0.00011 0.00013 0.00005 0.00001 0.00002 -0.00006 0.00001 -0.00002 0.00003 0.00016 0.00024 -0.00014 -0.00011 -0.00005 0.00005 0.00005 -0.00004 0.00002 -0.00006 -0.00003 0.00001 -0.00007 0.00005 0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00057 0.00055 0.00038 0.00035 -0.00001 -0.00004 0.00018 0.00015 -0.00022 -0.00049 -0.00001 -0.00028 -0.00001 0.00001 -0.00022 -0.00020 0.00031 0.00027 0.00025 0.00037 0.00033 0.00031 0.00024 0.00020 0.00018 -0.00016 -0.00026 -0.00023 -0.00007 -0.00016 -0.00014 -0.00019 -0.00029 -0.00026 -0.00119 -0.00116 -0.00115 -0.00112 -0.00098 -0.00095 0.00089 0.00117 0.00083 0.00111 0.00065 0.00093 0.00003 0.00007 0.00011 0.00025 0.00030 0.00033 0.00004 0.00009 0.00012 0.00012 -0.00061 0.00035 -0.00038 0.00124 0.00107 0.00136 0.00118 0.00130 0.00113 -0.00016 0.00004 0.00002 0.00022 0.00034 -0.00027 -0.00003 -0.00001 -0.00004 -0.00004 0.00010 0.00002 0.00003 0.00004 0.00001 0.00004 -0.00013 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00000 0.00003 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00013 -0.00013 0.00000 0.00004 -0.00003 -0.00002 0.00010 -0.00010 0.00000 -0.00004 0.00005 -0.00031 0.00010 -0.00023 0.00024 0.00010 -0.00003 -0.00003 -0.00002 0.00008 0.00003 -0.00004 0.00006 0.00028 -0.00017 -0.00016 0.00002 -0.00006 0.00007 0.00011 -0.00001 -0.00006 -0.00004 0.00008 -0.00007 -0.00001 0.00007 -0.00005 -0.00002 0.00010 -0.00001 -0.00009 -0.00004 0.00005 -0.00001 -0.00007 0.00004 0.00003 0.00051 0.00037 0.00039 0.00025 0.00006 -0.00001 0.00017 0.00010 -0.00001 -0.00027 0.00016 -0.00009 -0.00011 -0.00004 -0.00029 -0.00022 0.00012 0.00005 0.00012 0.00007 0.00000 0.00007 0.00000 -0.00007 0.00001 0.00030 0.00031 0.00027 0.00041 0.00042 0.00037 0.00045 0.00046 0.00042 -0.00075 -0.00061 -0.00078 -0.00064 -0.00077 -0.00063 0.00041 0.00067 0.00031 0.00057 0.00032 0.00058 0.00061 0.00062 0.00063 0.00102 0.00103 0.00105 0.00067 0.00068 0.00069 -0.00014 -0.00088 0.00025 -0.00049 0.00125 0.00104 0.00128 0.00108 0.00119 0.00098 -0.00026 0.00003 -0.00005 0.00024 2.86218 2.85139 2.37590 2.38124 2.37011 2.65449 2.65457 1.93812 2.65490 2.66108 1.93868 2.98193 2.97995 2.91421 2.90513 2.87305 2.83243 2.07071 2.09370 2.08802 2.07266 2.07506 2.86294 2.08859 2.08633 2.56309 2.08099 2.07064 2.07311 2.22529 2.03940 2.01843 2.22904 2.03856 2.01516 1.92547 1.85792 1.90524 1.87323 1.89495 2.00639 1.97679 1.98195 2.11847 2.03324 2.06402 2.00874 1.90704 1.87179 1.89392 1.90849 1.86908 2.00315 1.99911 2.08676 2.08080 2.02317 1.97862 1.86771 1.86905 1.91757 1.93018 1.89789 2.09730 2.12923 2.05664 2.09051 2.13953 2.05315 2.17370 2.02728 2.08201 2.14699 2.14126 1.99493 2.12135 2.12084 2.04100 3.14052 -0.00538 0.01237 -3.13353 -3.13774 0.00591 -0.00946 3.13419 -3.09485 0.04905 0.01363 -3.12566 3.11402 -0.02962 0.00516 -3.13848 -0.88323 -3.01864 1.24430 -2.91020 1.23757 -0.78267 1.19766 -0.93775 -2.95799 -3.13483 1.03146 -1.00114 -1.11745 3.04884 1.01624 1.06123 -1.05567 -3.08827 1.04839 -2.08881 -1.01333 2.13265 -3.12307 0.02291 -1.09569 2.04353 1.00404 -2.13993 3.10185 -0.04212 2.95181 -1.18893 0.84422 1.76382 -2.37693 -0.34378 -0.98465 1.15780 -3.09224 -2.72325 -0.04832 0.01854 2.69347 1.94329 -1.21974 -2.25126 0.86891 -0.15605 2.96412 3.12757 -0.01269 0.00803 -3.13223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.003863 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.290061e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 14 14 16 16 8 10 12 13 15 12 15 24 13 15 25 9 11 12 13 9 10 17 18 19 20 21 14 22 23 16 26 27 28 1.5144 1.509 1.2573 1.2601 1.2542 1.4047 1.4047 1.0256 1.4049 1.4082 1.0259 1.5779 1.577 1.5421 1.5373 1.5204 1.4989 1.0958 1.1079 1.1049 1.0968 1.0981 1.515 1.1052 1.104 1.3563 1.1012 1.0957 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 13 13 15 9 9 9 11 11 12 1 1 9 9 10 7 7 7 8 8 18 1 1 8 8 20 7 7 7 14 14 22 2 2 5 3 3 6 11 11 16 4 4 5 14 14 27 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 24 24 15 25 25 11 12 13 12 13 13 9 17 10 17 17 8 18 19 18 19 19 20 21 20 21 21 14 22 23 22 23 23 5 7 7 6 7 7 16 26 26 5 6 6 27 28 28 127.4993 116.8416 115.6549 127.7146 116.7987 115.4619 110.3221 106.4451 109.1676 107.3281 108.5749 114.9546 113.2794 113.552 121.3928 116.4824 118.2537 115.094 109.267 107.2466 108.5088 109.3466 107.093 114.7685 114.5247 119.5724 119.2301 115.918 113.37 107.0078 107.0821 109.8694 110.5948 108.7432 120.1618 122.0001 117.8376 119.7734 122.5887 117.6378 124.5383 116.1555 119.2953 123.0157 122.6824 114.3019 121.5485 121.5126 116.9389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 24 24 12 12 24 24 15 15 25 25 13 13 25 25 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 11 11 13 13 9 9 11 11 12 12 1 1 1 10 10 10 17 17 17 9 9 17 17 7 7 22 22 23 23 11 11 26 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 16 16 16 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 8 18 19 8 18 19 8 18 19 14 22 23 14 22 23 14 22 23 2 5 2 5 2 5 3 6 3 6 3 6 7 18 19 7 18 19 7 18 19 20 21 20 21 16 26 16 26 16 26 27 28 27 179.9093 -0.3296 0.6864 -179.5525 -179.7827 0.3393 -0.5518 179.5701 -177.3213 2.8257 0.7713 -179.0818 178.4267 -1.6948 0.3124 -179.809 -50.6121 -172.958 71.2862 -166.7463 70.9077 -44.8481 68.6207 -53.7252 -169.481 -179.63 59.0806 -57.3765 -64.0488 174.6618 58.2047 60.7778 -60.5116 -176.9687 60.1116 -119.6449 -58.0149 122.2286 -178.8947 1.3489 -62.8017 117.0469 57.5096 -122.6418 177.7046 -2.4468 169.0917 -68.1559 48.3343 101.0005 -136.2472 -19.7569 -56.4545 66.2979 -177.2119 -156.0224 -2.7182 1.0483 154.3525 111.2707 -69.9453 -129.0612 49.7229 -9.0087 169.7753 179.2117 -0.7287 0.4632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:16,14,11,9,10,8,12,13,15,7,5,6,2,3,4,1/E:(7,8)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:28OO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s1s8;s7;s2s5s7;s3s6s7;s11;s4s5s6;s14;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.365103 0.000000 4.406791 4.695781 0.000000 6.847400 4.588619 4.588741 0.000000 5.637493 2.293939 4.034500 2.298988 0.000000 5.205727 4.034578 2.294104 2.299000 2.345717 0.000000 3.735286 2.424895 2.424906 4.115642 2.453519 2.453519 0.000000 1.429348 4.519425 3.020155 5.664016 4.521984 3.846974 2.502710 0.000000 2.452739 3.176282 3.176533 4.663591 3.197376 3.197189 1.539190 1.490341 0.000000 1.433390 5.100258 3.794042 7.021002 5.641326 5.100875 3.350411 1.496219 2.597920 0.000000 3.984091 2.814910 2.814951 5.495286 3.711618 3.711788 1.535602 2.955447 2.507816 3.085865 0.000000 4.865011 1.230766 3.681019 3.596026 1.386901 2.817048 1.525361 3.807541 2.463849 4.663133 2.500029 0.000000 4.307656 3.681168 1.230763 3.596047 2.817052 1.386912 1.525461 2.885628 2.463926 3.924696 2.500241 2.563081 0.000000 5.463724 3.052362 3.271721 5.659442 3.960303 4.047226 2.492290 4.367067 3.835709 4.490508 1.492487 2.907929 3.035611 0.000000 5.841372 3.588620 3.588575 1.232231 1.389742 1.389602 2.889098 4.606296 3.567643 5.894537 4.266050 2.483961 2.483887 4.510396 0.000000 6.393916 3.202887 4.607639 6.496217 4.622696 5.182107 3.546275 5.448573 4.796819 5.408727 2.496244 3.531622 4.296888 1.337636 5.406901 0.000000 2.137929 5.165657 2.589423 5.443578 4.729929 3.519877 2.903380 1.080540 2.175409 2.238795 3.518443 4.262110 2.694420 4.764602 4.488379 5.976215 0.000000 2.925467 3.562628 3.577647 4.058095 2.967271 2.975804 2.183759 2.109448 1.097976 3.453757 3.472718 2.712452 2.723042 4.660079 3.139096 5.630167 2.437273 0.000000 2.539422 2.947106 4.161187 5.340076 3.582416 4.140342 2.176040 2.140380 1.098881 2.767987 2.769748 2.659725 3.432797 4.111202 4.270516 4.820342 3.064583 1.751620 0.000000 2.158093 6.001969 3.920761 7.658755 6.443686 5.585983 4.084796 2.220438 3.518330 1.082606 3.673668 5.505372 4.363148 4.921233 6.550837 5.883478 2.541098 4.316999 3.825528 0.000000 2.140503 4.708002 4.288460 7.350653 5.686534 5.518132 3.399796 2.252271 2.839850 1.081203 2.787411 4.527624 4.294103 4.143354 6.171204 4.840309 3.160002 3.836893 2.666472 1.819942 0.000000 3.693574 3.896249 2.521292 6.099938 4.567916 4.056979 2.199325 2.706522 2.845163 2.538802 1.095040 3.471930 2.690536 2.076307 4.886742 3.144999 3.138875 3.844650 3.248235 2.850192 2.402421 0.000000 3.894345 2.686642 3.844564 6.163698 4.150735 4.583358 2.179314 3.207886 2.686532 3.047033 1.097890 2.793524 3.454348 2.135068 4.944770 2.613590 4.020157 3.712609 2.494091 3.780277 2.406250 1.764479 0.000000 6.426981 2.503531 5.039965 2.505833 1.016251 3.254335 3.373747 5.410506 4.010918 6.501459 4.521928 2.053276 3.828771 4.653813 2.053504 5.096976 5.674406 3.705517 4.208518 7.356160 6.469292 5.455331 4.821699 0.000000 5.759519 5.040050 2.503614 2.505984 3.254358 1.016208 3.373645 4.411288 4.010550 5.672967 4.522054 3.828744 2.053133 4.781858 2.053403 5.958683 3.854510 3.717302 5.019476 6.015680 6.210662 4.701543 5.459958 4.074680 0.000000 5.965072 3.761078 2.870868 5.418630 4.108801 3.733193 2.865792 4.729137 4.310677 4.994398 2.223372 3.356450 2.836398 1.086947 4.355307 2.083103 4.890857 5.013090 4.804862 5.281203 4.838826 2.511789 3.103138 4.851133 4.291417 0.000000 7.430381 3.966538 5.211526 6.894672 5.195215 5.718716 4.424066 6.426772 5.774174 6.415441 3.479542 4.287955 4.962479 2.105548 5.903807 1.084577 6.869216 6.548637 5.855499 6.818070 5.878006 4.040372 3.694627 5.583032 6.410467 2.397995 0.000000 6.302937 3.075482 5.285916 7.014154 4.935819 5.796419 3.844304 5.555405 4.850382 5.374124 2.753234 3.713714 4.886905 2.118466 5.906710 1.084290 6.246994 5.724627 4.627414 5.946473 4.634445 3.464030 2.410834 5.316285 6.656243 3.064359 1.858523 0.000000 0.6580537 0.4692993 0.3701939 -14.07889 -10.08069 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13258 0.85903 0.97065 0.94304 1.04584 1.13036 1.19593 0.27033 0.32118 0.38011 1.13249 0.85915 0.97589 0.85145 1.27648 1.04099 1.07258 0.42148 0.25637 0.28930 1.13248 0.85916 0.97270 0.85894 1.17505 1.11665 1.10334 0.35418 0.37655 0.24272 1.13249 0.85920 0.97594 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0.26896 0.13330 0.22619 0.52420 0.20886 0.51655 0.23568 0.50973 0.20837 0.51977 0.25126 0.52229 0.24990 0.51200 0.22772 0.51338 0.25210 0.48415 0.14711 0.48423 0.14959 0.52099 0.23379 0.51861 0.26222 0.51773 0.25031 0.0935 -0.4607 -0.7241 0.8633 -102.1305 -98.7037 -97.9539 1.6862 1.4375 -0.8701 -2.5345 0.8923 1.6422 1.6862 1.4375 -0.8701 -16.8352 4.2089 7.6276 6.1349 -50.1431 -13.1994 24.5601 12.9830 -17.6864 13.1608 -2304.2505 -1436.9415 -692.3456 -43.0701 105.4844 -18.1375 -25.8140 -15.2490 9.7731 -717.9289 -428.6225 -357.0884 -59.4932 -21.6233 27.4104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:16,14,11,9,10,8,12,13,15,7,5,6,2,3,4,1/E:(7,8)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:28OO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s1s8;s7;s2s5s7;s3s6s7;s11;s4s5s6;s14;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.208419 0.000000 4.478806 4.874118 0.000000 7.670176 4.645425 4.641738 0.000000 6.087263 2.308414 4.107939 2.337972 0.000000 5.776435 4.099592 2.306464 2.337390 2.363079 0.000000 3.956621 2.452320 2.457226 4.244580 2.524789 2.518108 0.000000 1.514421 4.342908 3.064063 6.464314 4.945987 4.438696 2.614636 0.000000 2.534743 2.978024 3.062270 5.284800 3.562016 3.575760 1.577947 1.520364 0.000000 1.509033 4.918813 4.289592 7.759499 6.021719 5.769242 3.633136 1.498851 2.632892 0.000000 4.369625 2.979068 3.007693 5.326215 3.594555 3.610272 1.576990 3.028826 2.589449 3.484020 0.000000 4.995403 1.257287 3.777067 3.654394 1.404720 2.844360 1.542133 3.888402 2.499173 4.780288 2.512715 0.000000 4.589214 3.770098 1.260101 3.656119 2.850892 1.404901 1.537322 3.160043 2.538941 4.434438 2.528789 2.596531 0.000000 5.862273 3.563573 3.536993 5.099902 3.703585 3.708954 2.584086 4.468552 3.958556 4.937543 1.514997 3.043772 3.032357 0.000000 6.505949 3.634215 3.638029 1.254228 1.404683 1.408163 2.990364 5.264691 4.081666 6.524794 4.119625 2.519670 2.525286 4.068011 0.000000 6.858427 3.725463 4.871824 5.629566 4.150388 4.711333 3.603151 5.568074 4.930600 5.859074 2.542609 3.568335 4.246904 1.356332 4.733592 0.000000 2.195547 5.058901 2.423675 6.410835 5.238204 4.209828 2.937323 1.095790 2.235638 2.236578 3.355792 4.376523 2.927216 4.609676 5.269819 5.849629 0.000000 2.838181 3.407291 3.280295 4.973784 3.535206 3.447523 2.207071 2.146735 1.107928 3.423480 3.543579 2.816801 2.720186 4.774678 3.887971 5.759962 2.609658 0.000000 2.696057 2.535523 4.104445 5.815882 3.801196 4.397699 2.178221 2.155323 1.104932 2.706827 2.883997 2.563889 3.470563 4.266268 4.633597 4.993497 3.119673 1.779891 0.000000 2.206113 5.879603 4.611493 8.511005 6.889250 6.391982 4.408508 2.252138 3.588506 1.096788 4.030099 5.678836 5.005979 5.352872 7.282658 6.301880 2.558948 4.354614 3.778983 0.000000 2.204211 4.489453 4.937055 7.937572 5.974136 6.130756 3.748599 2.249377 2.847830 1.098067 3.425750 4.626048 4.853037 4.856322 6.692153 5.558575 3.168488 3.746661 2.503334 1.860510 0.000000 3.971857 3.975622 2.715113 6.017728 4.494612 4.016118 2.174391 2.619381 2.773716 2.942004 1.105205 3.456879 2.726948 2.157513 4.813326 3.296334 2.737268 3.747440 3.244226 3.241927 3.132027 0.000000 4.323836 2.653227 4.013175 5.989490 3.970931 4.492281 2.174545 3.249522 2.760192 3.333658 1.104041 2.686308 3.467795 2.165832 4.786749 2.678968 3.864895 3.798958 2.615079 3.973261 2.931207 1.795702 0.000000 6.865438 2.505457 5.131775 2.535317 1.025602 3.281922 3.448203 5.820978 4.371701 6.821858 4.399185 2.079930 3.875884 4.396458 2.066990 4.574011 6.195008 4.300713 4.422723 7.734985 6.663677 5.374856 4.612463 0.000000 6.382981 5.123994 2.499549 2.529784 3.280283 1.025899 3.441886 5.062133 4.392644 6.434060 4.425276 3.869670 2.079866 4.408443 2.068216 5.441569 4.636601 4.175082 5.299416 6.956194 6.909739 4.673770 5.384071 4.110519 0.000000 6.285597 4.393627 3.143880 4.896315 3.997480 3.401187 2.997814 4.808239 4.425369 5.436488 2.231289 3.629842 2.863812 1.101194 3.975707 2.124598 4.697062 5.117856 4.950702 5.739001 5.548838 2.524795 3.124405 4.763093 3.878977 0.000000 7.898147 4.616139 5.508049 5.858882 4.722312 5.190727 4.516352 6.563797 5.930957 6.893240 3.540623 4.403830 4.928174 2.143703 5.143488 1.095733 6.752149 6.703081 6.048646 7.276468 6.627749 4.202789 3.769653 5.049696 5.798354 2.468622 0.000000 6.808463 3.376880 5.530054 6.150923 4.368283 5.343379 3.854400 5.674888 4.970337 5.787801 2.806191 3.600539 4.818901 2.144434 5.222892 1.097042 6.145121 5.844109 4.788351 6.306850 5.291186 3.643305 2.489589 4.653499 6.178412 3.112412 1.869037 0.000000 0.7300460 0.3883837 0.3461698 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= 180 180 180 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6734 LenP2D= 22880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.90D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.218273107628 -796.827129776412 0.391143331216 -797.385935282621 -0.558805506209 -797.629235945477 -0.243300662856 -797.631285827431 -0.002049881954 -797.633393684777 -0.002107857346 -797.633551397935 -0.000157713158 -797.633588954033 -0.000037556098 -797.633602880884 -0.000013926851 -797.633685929411 -0.000083048526 -797.633685658128 0.000000271282 -797.633686438657 -0.000000780529 -797.633686529235 -0.000000090578 -797.633686588017 -0.000000058782 -797.633686591842 -0.000000003825 -797.633686592020 -0.000000000178 -797.633686592036 -0.000000000016 -797.633686592038 -0.000000000002 -797.633686592 18 7.952420179575e+02 -4.185104901916e+03 1.431977522463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67660723e-02 -1.81238735e-01 -2.84891844e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033488026 0.043415509 0.038303430 -0.000677361 -0.022346805 0.026285198 -0.016790234 0.004168351 -0.034337173 0.029789765 0.018879843 0.000339816 0.004779796 -0.001748510 0.006077214 -0.002433323 0.005134101 -0.008601822 -0.004277571 -0.009303027 -0.003852041 0.014873781 -0.013023339 -0.008979546 0.006453631 0.008154148 0.011237926 0.000325034 -0.018510528 -0.020690170 -0.000321783 -0.010832411 -0.005880674 -0.009602403 0.014275586 -0.018628862 0.009316108 -0.008950923 0.027064965 0.000426944 -0.002548920 -0.001709070 -0.008710253 -0.007673678 0.001745575 0.002381566 -0.012485743 0.000011363 -0.002187655 0.007049621 -0.010317368 0.004982136 0.005361294 0.002451931 -0.002851476 -0.004400038 0.001334707 -0.007835513 0.003117420 -0.007184228 0.000964997 -0.008562149 0.005894450 -0.002404074 0.010350737 -0.001405326 0.001424476 -0.000229902 0.004583624 0.006992336 0.000283785 0.004423450 0.004560540 0.005294282 -0.005029071 0.002706750 0.005375202 -0.008077468 0.003610965 -0.007419372 -0.002105152 -0.002009152 -0.002824532 0.007044323 0.043415509 0.012513470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.656106856722 -797.656125414378 -0.000018557655 -797.656125041386 0.000000372992 -797.656125541461 -0.000000500075 -797.656125570667 -0.000000029207 -797.656125578639 -0.000000007972 -797.656125579631 -0.000000000991 -797.656125579646 -0.000000000016 -797.656125579657 -0.000000000010 -797.656125580 9 7.940734059399e+02 -4.124879319379e+03 1.402661970720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787521 -18.787008 -18.784551 -18.779558 -14.085569 -14.084131 -10.083747 -10.055000 -10.052472 -9.977394 -9.964558 -9.956429 -9.934708 -9.931400 -9.925046 -9.911373 -1.025820 -0.998827 -0.996252 -0.967742 -0.910929 -0.874765 -0.788901 -0.723806 -0.677455 -0.651714 -0.631272 -0.625304 -0.609530 -0.566748 -0.545597 -0.531524 -0.514431 -0.479609 -0.473170 -0.451593 -0.441582 -0.425733 -0.419598 -0.417895 -0.406494 -0.399723 -0.397523 -0.390064 -0.377348 -0.360853 -0.352372 -0.341365 -0.339254 -0.333616 -0.315507 -0.281562 -0.280483 -0.277273 -0.276143 -0.262394 -0.246162 -0.238470 -0.220231 -0.109572 -0.075110 -0.047306 -0.018591 0.022718 0.026535 0.037748 0.054145 0.076767 0.085143 0.092338 0.096624 0.103116 0.111318 0.115543 0.117737 0.127612 0.137717 0.142955 0.147278 0.155221 0.161175 0.171648 0.181269 0.191000 0.205630 0.205895 0.220814 0.229465 0.240807 0.255367 0.262830 0.271370 0.278580 0.284866 0.286721 0.294670 0.303352 0.311388 0.323512 0.337154 0.345696 0.349870 0.354749 0.365407 0.368640 0.381716 0.399004 0.410276 0.415902 0.421322 0.436157 0.452606 0.466566 0.469796 0.483907 0.490916 0.501097 0.509088 0.529130 0.530918 0.544634 0.559548 0.575796 0.585582 0.623742 0.649632 0.674822 0.686295 0.697471 0.742655 0.753153 0.768967 0.778357 0.792299 0.801464 0.807859 0.824930 0.830976 0.836788 0.849159 0.864761 0.868976 0.890374 0.898582 0.936594 0.953467 0.967422 0.993637 1.008426 1.047611 1.080077 1.118175 1.127670 1.156888 1.160069 1.169696 1.199778 1.223795 1.242372 1.287943 1.338696 1.365147 1.407014 1.428127 1.604397 1.639678 1.701542 1.750728 22.294759 22.352552 22.444592 22.457297 22.475234 22.579893 22.615261 22.634913 22.647212 22.682782 31.419034 31.444487 41.489676 41.494357 41.524282 41.553331 29.117409 29.116630 29.116714 29.118258 22.042978 22.043081 15.959043 15.956199 15.956130 15.956932 15.956977 15.957215 15.956085 15.956337 15.956386 15.956581 2.291832 2.550272 2.584113 2.308814 2.354459 2.218679 1.512584 1.521584 1.770399 1.816230 1.536484 1.881103 1.808542 1.473098 1.474039 1.445241 1.347766 1.615487 1.181449 1.270184 1.158854 1.521120 2.024765 1.824452 1.595451 2.371762 1.553210 1.814156 1.449086 1.420870 1.632262 1.291341 1.549057 1.584374 1.431145 2.109852 1.821665 2.156059 2.385381 2.272722 1.210038 2.462746 2.311024 2.235050 2.225641 1.346574 2.358635 2.039409 1.786616 1.673679 1.510644 1.655784 1.111559 1.214821 1.494079 1.702568 1.578102 1.673689 1.718391 1.580898 1.505969 1.941780 1.620897 1.680299 1.494518 1.437553 1.458712 1.542909 1.252221 1.580007 1.202397 1.498550 1.940509 1.489841 1.399415 1.741067 1.663088 2.464357 1.364434 1.613140 1.511451 1.342583 1.618423 1.427828 1.511570 1.675660 1.931829 2.408502 1.726382 2.046162 2.545249 2.678583 2.860400 3.070530 2.255398 2.284902 2.962900 2.677406 2.221761 2.144786 2.109212 1.860648 2.107007 2.394008 1.712770 2.398782 2.050198 2.606919 2.183671 2.358150 2.478345 2.425179 2.316103 2.724074 2.615537 2.763839 2.736693 2.831552 2.728011 2.590864 2.697420 2.706933 2.727713 2.789892 2.725188 2.702234 2.931132 2.883666 2.850598 2.853359 2.888306 2.952567 2.977147 2.689809 2.804568 2.697545 2.700544 2.677781 2.742081 2.698825 2.758300 2.942412 2.890054 2.998689 3.333307 3.452680 3.319557 3.318009 5.110969 5.084664 5.158310 5.297730 57.401540 57.402804 57.403369 57.401105 57.401183 57.395782 57.407157 57.389009 57.378988 57.396730 80.074128 80.076059 105.846744 105.846291 105.842084 105.840054 7.940734059399D+02 PT2963.700S 2017-07-30T20:56:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.249041 -0.176187 -0.191762 -0.205597 -0.362086 -0.362004 0.122348 -0.018287 -0.575845 -0.392217 -0.563340 0.168686 0.139171 -0.078601 0.147956 -0.582680 0.266947 0.247771 0.281905 0.228971 0.227813 0.260283 0.234525 0.368739 0.366185 0.245213 0.219169 0.231964 0.00000 -14.08413 -10.08375 -10.05500 -10.05247 -9.97739 -9.96456 -9.95643 -9.93471 -9.93140 -9.92505 -9.91137 -1.02582 -0.99883 -0.99625 -0.96774 -0.91093 -0.87476 -0.78890 -0.72381 -0.67745 -0.65171 -0.63127 -0.62530 -0.60953 -0.56675 -0.54560 -0.53152 -0.51443 -0.47961 -0.47317 -0.45159 -0.44158 -0.42573 -0.41960 -0.41789 -0.40649 -0.39972 -0.39752 -0.39006 -0.37735 -0.36085 -0.35237 -0.34136 -0.33925 -0.33362 -0.31551 -0.28156 -0.28048 -0.27727 -0.27614 -0.26239 -0.24616 -0.23847 -0.22023 -0.10957 -0.07511 -0.04731 -0.01859 0.02272 0.02653 0.03775 0.05414 0.07677 0.08514 0.09234 0.09662 0.10312 0.11132 0.11554 0.11774 0.12761 0.13772 0.14296 0.14728 0.15522 0.16117 0.17165 0.18127 0.19100 0.20563 0.20590 0.22081 0.22946 0.24081 0.25537 0.26283 0.27137 0.27858 0.28487 0.28672 0.29467 0.30335 0.31139 0.32351 0.33715 0.34570 0.34987 0.35475 0.36541 0.36864 0.38172 0.39900 0.41028 0.41590 0.42132 0.43616 0.45261 0.46657 0.46980 0.48391 0.49092 0.50110 0.50909 0.52913 0.53092 0.54463 0.55955 0.57580 0.58558 0.62374 0.64963 0.67482 0.68630 0.69747 0.74265 0.75315 0.76897 0.77836 0.79230 0.80146 0.80786 0.82493 0.83098 0.83679 0.84916 0.86476 0.86898 0.89037 0.89858 0.93659 0.95347 0.96742 0.99364 1.00843 1.04761 1.08008 1.11818 1.12767 1.15689 1.16007 1.16970 1.19978 1.22379 1.24237 1.28794 1.33870 1.36515 1.40701 1.42813 1.60440 1.63968 1.70154 1.75073 22.29476 22.35255 22.44459 22.45730 22.47523 22.57989 22.61526 22.63491 22.64721 22.68278 31.41903 31.44449 41.48968 41.49436 41.52428 41.55333 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13276 0.85891 0.97945 0.96764 1.05469 0.99724 1.24827 0.31738 0.30327 0.43235 1.13253 0.85912 0.97642 0.86112 1.29335 1.01519 1.06373 0.43161 0.32588 0.25276 1.13253 0.85913 0.97489 0.86491 1.23132 1.05430 1.08817 0.38371 0.35999 0.27253 1.13255 0.85915 0.97913 0.85006 1.03236 1.08830 1.25198 0.21702 0.38077 0.42277 1.15918 0.83106 0.83321 0.71892 0.99236 1.11231 1.02200 0.09769 0.38181 0.22110 1.15918 0.83104 0.83210 0.72686 0.98098 1.11707 1.02641 0.04826 0.41227 0.24409 1.17435 0.81388 0.72584 0.57498 0.87629 0.87284 0.84393 0.05535 0.00459 -0.03444 1.17441 0.81402 0.76160 0.54266 0.82619 0.82957 0.90824 -0.04739 0.09779 0.13416 1.17429 0.81408 0.72723 0.66910 0.85814 0.90291 0.90471 0.07941 0.21119 0.15246 1.17440 0.81421 0.76290 0.62018 0.91212 0.76065 0.92376 0.12558 0.08650 0.19489 1.17428 0.81412 0.72498 0.71338 0.88733 0.84972 0.93379 0.14046 0.11067 0.19906 1.17456 0.81391 0.79262 0.25633 0.85113 0.75439 0.86334 0.08990 0.12837 0.09586 1.17457 0.81391 0.79202 0.28288 0.83344 0.76119 0.87484 0.03677 0.15878 0.10430 1.17446 0.81411 0.75824 0.45911 0.79925 0.89185 0.88736 0.14340 0.01394 0.09019 1.17446 0.81445 0.79698 0.12820 0.87243 0.79574 0.83552 0.06481 0.15838 0.19976 1.17447 0.81424 0.75661 0.60704 0.81050 0.89673 0.89555 0.25895 0.14344 0.22074 0.51313 0.19427 0.50997 0.24880 0.50662 0.23197 0.51361 0.26144 0.51335 0.27074 0.50883 0.23683 0.50926 0.24539 0.47936 0.15002 0.47933 0.15239 0.51431 0.25602 0.51249 0.26500 0.51122 0.25915 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.291962 -0.211718 -0.221468 -0.214078 -0.369638 -0.378261 0.092407 -0.041240 -0.493504 -0.375180 -0.547785 0.179590 0.167292 -0.031923 0.159264 -0.578287 0.292596 0.241226 0.261408 0.224955 0.215906 0.254342 0.245351 0.370619 0.368283 0.229667 0.222508 0.229633 0.00000 1.35932501e-01 -8.18453573e-01 -3.91675890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3455 -2.0803 -0.9955 2.3320 -104.9258 -96.6916 -99.5172 6.3570 2.7771 0.4017 -4.5476 3.6866 0.8610 6.3570 2.7771 0.4017 -48.5095 -9.4449 -9.4797 35.2671 -48.2162 -7.1852 25.5039 5.6403 -8.1504 9.7282 -2864.7575 -1235.7832 -787.2390 191.1218 180.8817 165.0068 -30.0505 48.5985 19.7323 -729.4526 -491.6492 -343.6849 -68.3724 16.9828 68.2451 0 -797.6561256 8.756E-9 2.655E-5 -3.3810464,2.7409256,0.6401208,4.7262561,2.0646819,0.2986416 C01 [X(C10H12N2O4)] 0.1359325 -0.8184536 -0.3916759 @ -0.000052665 -0.000044260 0.000007119 -0.000011287 0.000033634 0.000001289 -0.000011130 -0.000016687 0.000002422 -0.000009581 0.000004340 0.000014369 -0.000029527 -0.000012352 0.000045970 0.000008481 -0.000001596 -0.000001618 -0.000020507 -0.000040908 0.000000810 0.000020702 -0.000045498 -0.000107280 -0.000005462 0.000020613 0.000033017 0.000022144 0.000118993 0.000066416 0.000028817 0.000031798 0.000002998 0.000016943 -0.000037256 -0.000026553 -0.000012503 0.000032819 0.000001109 0.000003347 -0.000005429 0.000031022 0.000026650 0.000026319 -0.000018313 0.000004926 0.000009065 0.000005259 -0.000001836 -0.000021255 -0.000004007 -0.000013507 -0.000003571 0.000001856 -0.000004151 -0.000011019 -0.000009903 -0.000000749 -0.000021185 -0.000020190 0.000003912 -0.000028640 -0.000024024 -0.000009769 -0.000009740 -0.000007794 0.000010103 -0.000004489 0.000001140 0.000010686 0.000012044 -0.000000733 0.000002502 0.000005626 0.000005275 0.000014710 0.000006255 -0.000000429 0.000005719 0.000002904 0.000001082 0.000003032 -0.000000525 -0.000000307 212.11799999999988 AuxInfo=1/0/N:16,14,11,9,10,8,12,13,15,7,5,6,2,3,4,1/E:(7,8)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:28OO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s1s8;s7;s2s5s7;s3s6s7;s11;s4s5s6;s14;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000149283 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:16,14,11,9,10,8,12,13,15,7,5,6,2,3,4,1/E:(7,8)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:28OO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s1s8;s7;s2s5s7;s3s6s7;s11;s4s5s6;s14;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23451.inp" -scrdir="/scratch/" chk=000149283-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 000149283 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000231 0.000068 0.117553 0.032601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.636040e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.4878252678 184 432 184 59 59 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 28 28 28 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 0 212.11799999999988 AuxInfo=1/0/N:16,14,11,9,10,8,12,13,15,7,5,6,2,3,4,1/E:(7,8)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:28OO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s1s8;s7;s2s5s7;s3s6s7;s11;s4s5s6;s14;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.208418 0.000000 4.478806 4.874118 0.000000 7.670176 4.645425 4.641738 0.000000 6.087263 2.308414 4.107940 2.337972 0.000000 5.776435 4.099592 2.306464 2.337390 2.363078 0.000000 3.956621 2.452320 2.457227 4.244580 2.524789 2.518107 0.000000 1.514420 4.342908 3.064063 6.464314 4.945987 4.438697 2.614636 0.000000 2.534743 2.978023 3.062271 5.284800 3.562016 3.575760 1.577947 1.520364 0.000000 1.509033 4.918812 4.289592 7.759498 6.021719 5.769242 3.633136 1.498851 2.632893 0.000000 4.369625 2.979067 3.007693 5.326215 3.594555 3.610272 1.576990 3.028826 2.589448 3.484020 0.000000 4.995403 1.257287 3.777067 3.654393 1.404720 2.844360 1.542132 3.888402 2.499172 4.780288 2.512714 0.000000 4.589214 3.770098 1.260101 3.656119 2.850892 1.404900 1.537322 3.160044 2.538941 4.434438 2.528789 2.596531 0.000000 5.862273 3.563573 3.536993 5.099902 3.703585 3.708953 2.584086 4.468553 3.958556 4.937543 1.514997 3.043772 3.032358 0.000000 6.505948 3.634215 3.638029 1.254229 1.404682 1.408162 2.990363 5.264691 4.081666 6.524793 4.119625 2.519669 2.525285 4.068011 0.000000 6.858427 3.725463 4.871824 5.629566 4.150389 4.711333 3.603151 5.568075 4.930600 5.859074 2.542610 3.568335 4.246904 1.356332 4.733592 0.000000 2.195547 5.058901 2.423674 6.410835 5.238204 4.209827 2.937323 1.095791 2.235639 2.236579 3.355791 4.376522 2.927216 4.609677 5.269819 5.849629 0.000000 2.838181 3.407292 3.280296 4.973785 3.535207 3.447523 2.207072 2.146735 1.107928 3.423480 3.543579 2.816802 2.720187 4.774679 3.887971 5.759962 2.609658 0.000000 2.696057 2.535523 4.104446 5.815882 3.801196 4.397699 2.178221 2.155323 1.104932 2.706826 2.883997 2.563890 3.470564 4.266269 4.633597 4.993497 3.119673 1.779892 0.000000 2.206112 5.879603 4.611493 8.511006 6.889250 6.391982 4.408508 2.252139 3.588507 1.096789 4.030100 5.678837 5.005980 5.352873 7.282658 6.301880 2.558948 4.354615 3.778983 0.000000 2.204210 4.489453 4.937055 7.937571 5.974136 6.130756 3.748599 2.249377 2.847830 1.098067 3.425749 4.626048 4.853037 4.856323 6.692152 5.558575 3.168488 3.746661 2.503334 1.860511 0.000000 3.971857 3.975622 2.715113 6.017728 4.494612 4.016118 2.174392 2.619382 2.773717 2.942004 1.105205 3.456879 2.726948 2.157513 4.813326 3.296334 2.737268 3.747440 3.244226 3.241928 3.132027 0.000000 4.323836 2.653227 4.013175 5.989491 3.970932 4.492281 2.174546 3.249522 2.760193 3.333658 1.104041 2.686309 3.467796 2.165833 4.786749 2.678968 3.864895 3.798959 2.615079 3.973261 2.931206 1.795702 0.000000 6.865438 2.505457 5.131776 2.535317 1.025602 3.281922 3.448203 5.820978 4.371700 6.821857 4.399185 2.079930 3.875884 4.396459 2.066990 4.574012 6.195007 4.300713 4.422723 7.734985 6.663676 5.374856 4.612464 0.000000 6.382981 5.123994 2.499549 2.529784 3.280283 1.025899 3.441885 5.062133 4.392643 6.434060 4.425276 3.869669 2.079865 4.408443 2.068215 5.441569 4.636600 4.175082 5.299416 6.956194 6.909738 4.673770 5.384071 4.110519 0.000000 6.285598 4.393627 3.143880 4.896314 3.997480 3.401187 2.997814 4.808240 4.425369 5.436488 2.231290 3.629842 2.863812 1.101195 3.975707 2.124599 4.697062 5.117857 4.950702 5.739002 5.548839 2.524795 3.124406 4.763094 3.878977 0.000000 7.898147 4.616139 5.508048 5.858882 4.722312 5.190726 4.516352 6.563798 5.930957 6.893240 3.540624 4.403830 4.928174 2.143703 5.143488 1.095733 6.752148 6.703082 6.048646 7.276469 6.627749 4.202789 3.769653 5.049696 5.798354 2.468622 0.000000 6.808462 3.376879 5.530054 6.150922 4.368283 5.343378 3.854399 5.674888 4.970336 5.787801 2.806190 3.600538 4.818901 2.144434 5.222892 1.097041 6.145120 5.844109 4.788350 6.306850 5.291185 3.643304 2.489589 4.653499 6.178411 3.112412 1.869038 0.000000 C10H12N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:16,14,11,9,10,8,12,13,15,7,5,6,2,3,4,1/E:(7,8)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:28OO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s1s8;s7;s2s5s7;s3s6s7;s11;s4s5s6;s14;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7300461 0.3883837 0.3461698 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= 7260 NPrTT= 37500 LenC2= 6734 LenP2D= 22880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.90D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.244923384155 -796.727423927671 0.517499456484 -797.335715389979 -0.608291462309 -797.652319849787 -0.316604459807 -797.651651738682 0.000668111105 -797.651473772026 0.000177966656 -797.655950458232 -0.004476686205 -797.656087439058 -0.000136980826 -797.656096491143 -0.000009052086 -797.656108125580 -0.000011634437 -797.656107664109 0.000000461471 -797.656108433129 -0.000000769020 -797.656108491986 -0.000000058857 -797.656108526295 -0.000000034309 -797.656108528203 -0.000000001908 -797.656108528267 -0.000000000063 -797.656108528289 -0.000000000022 -797.656108528283 0.000000000006 -797.656108528 18 7.940736459546e+02 -4.124879781795e+03 1.402662202045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 2.54D+02 7.47D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.41D+02 2.60D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 6.05D-01 1.12D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 6.84D-04 5.00D-03. 62 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 1.79D-07 4.14D-05. 8 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 1.27D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 2.37D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.467 6.312 122.763 -3.350 11.294 108.173 283.014 20.565 222.508 -11.963 44.265 212.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1656.300S 2017-07-30T21:04:07.000+02:00 -18.78752 -18.78703 -18.78453 -18.77955 -14.08556 -14.08413 -10.08374 -10.05500 -10.05245 -9.97738 -9.96455 -9.95642 -9.93470 -9.93140 -9.92505 -9.91138 -1.02582 -0.99883 -0.99624 -0.96774 -0.91093 -0.87476 -0.78890 -0.72381 -0.67745 -0.65171 -0.63127 -0.62530 -0.60953 -0.56674 -0.54560 -0.53152 -0.51443 -0.47961 -0.47317 -0.45159 -0.44159 -0.42573 -0.41960 -0.41789 -0.40650 -0.39972 -0.39752 -0.39006 -0.37735 -0.36085 -0.35237 -0.34136 -0.33925 -0.33361 -0.31551 -0.28156 -0.28048 -0.27727 -0.27614 -0.26239 -0.24617 -0.23847 -0.22023 -0.10957 -0.07510 -0.04731 -0.01859 0.02272 0.02654 0.03775 0.05415 0.07677 0.08516 0.09234 0.09663 0.10312 0.11132 0.11555 0.11775 0.12762 0.13773 0.14296 0.14728 0.15521 0.16117 0.17164 0.18126 0.19100 0.20565 0.20586 0.22080 0.22946 0.24080 0.25541 0.26283 0.27138 0.27859 0.28488 0.28670 0.29468 0.30338 0.31139 0.32353 0.33715 0.34572 0.34989 0.35476 0.36541 0.36864 0.38172 0.39900 0.41030 0.41590 0.42131 0.43616 0.45261 0.46658 0.46981 0.48390 0.49095 0.50107 0.50908 0.52916 0.53094 0.54460 0.55955 0.57579 0.58559 0.62373 0.64965 0.67482 0.68631 0.69747 0.74267 0.75315 0.76899 0.77835 0.79231 0.80147 0.80785 0.82496 0.83097 0.83678 0.84918 0.86476 0.86897 0.89038 0.89858 0.93660 0.95343 0.96742 0.99364 1.00842 1.04761 1.08009 1.11816 1.12767 1.15690 1.16006 1.16972 1.19977 1.22379 1.24238 1.28795 1.33871 1.36513 1.40700 1.42813 1.60441 1.63967 1.70155 1.75073 22.29477 22.35256 22.44460 22.45730 22.47524 22.57990 22.61526 22.63492 22.64722 22.68278 31.41904 31.44449 41.48968 41.49436 41.52428 41.55333 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.291976 -0.211798 -0.221380 -0.214069 -0.369603 -0.378236 0.092790 -0.041298 -0.493582 -0.375129 -0.547726 0.179710 0.167005 -0.032152 0.159188 -0.578125 0.292615 0.241203 0.261362 0.224957 0.215865 0.254320 0.245337 0.370638 0.368276 0.229696 0.222496 0.229616 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 O O O O N N C C C C C C C C C C -0.291976 -0.211798 -0.221380 -0.214069 0.001036 -0.009960 0.092790 0.251317 0.008983 0.065693 -0.048070 0.179710 0.167005 0.197544 0.159188 -0.126013 0.00000 -3.23755580e-01 7.38844650e-01 -4.37265940e-01 1.57466790e+02 6.31163613e+00 1.22762957e+02 -3.35025279e+00 1.12944344e+01 1.08173255e+02 -8.1947 -3.9286 0.0007 0.0009 0.0010 3.7390 16.6663 57.4665 66.8299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8468 57.4327 66.8199 69.7571 86.2769 121.1355 137.7602 155.7953 176.3395 200.8028 228.1289 289.6022 303.5644 350.0152 359.1810 389.4226 408.6830 425.2073 481.0791 500.7568 587.0256 624.8382 633.3043 657.3974 686.3916 723.5119 747.4179 765.2645 766.3414 782.4767 799.2733 834.4726 884.4341 919.9288 946.2563 961.8449 990.8718 995.5676 1009.4541 1012.9179 1032.6463 1055.8997 1100.6540 1113.6886 1132.3322 1157.7671 1201.2544 1231.1201 1243.5003 1269.1204 1284.9914 1297.1132 1319.6245 1331.9924 1364.3989 1378.6103 1380.2647 1401.3388 1428.3372 1452.6198 1466.4689 1483.3838 1612.1112 1649.6562 1660.0604 1681.0105 2993.6538 3009.1236 3063.2198 3064.1511 3073.8724 3087.7680 3099.4050 3129.7804 3170.5552 3201.7576 3514.7232 3518.9087 9.9642 3.8191 3.1136 3.8226 4.0527 4.3580 6.2534 7.1968 3.5531 5.0699 3.4907 3.9899 4.4666 3.6220 11.0960 5.9492 2.2122 2.1796 8.7540 4.8753 5.0056 2.2861 4.3796 2.5692 2.7907 5.5232 5.7194 1.8892 2.9449 3.2031 2.0234 1.9033 1.4062 1.8764 2.2502 1.3210 3.5450 1.9815 1.2194 1.7051 2.3121 2.6820 2.0409 1.3166 1.4667 2.4102 2.4412 1.3499 1.5287 1.5822 1.6414 1.4903 1.4305 2.1839 9.1939 1.6285 1.9507 1.7772 1.1558 1.1259 1.1341 1.1707 6.7037 8.5480 4.6155 5.5239 1.0620 1.0589 1.0544 1.0989 1.0928 1.0786 1.0847 1.0919 1.1180 1.1150 1.0764 1.0775 0.0015 0.0074 0.0082 0.0110 0.0178 0.0377 0.0699 0.1029 0.0651 0.1204 0.1070 0.1972 0.2425 0.2614 0.8434 0.5316 0.2177 0.2322 1.1937 0.7203 1.0163 0.5259 1.0349 0.6542 0.7747 1.7035 1.8825 0.6519 1.0190 1.1555 0.7616 0.7809 0.6481 0.9356 1.1871 0.7201 2.0507 1.1572 0.7321 1.0307 1.4527 1.7618 1.4567 0.9622 1.1080 1.9035 2.0755 1.2055 1.3927 1.5015 1.5968 1.4774 1.4677 2.2829 10.0840 1.8236 2.1896 2.0563 1.3894 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