Gaussian 09 GINC-KIMIK2080 CBGUSER 000267171 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:15,6,17,14,12,7,13,11,9,4,10,5,8,16,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:35OOO1CC3CC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s9;s8;s7;s10s11;s12;s14;s2s3s10;s1;s4;s6;s6;s6;s7;s9;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20625.inp" -scrdir="/scratch/" chk=000267171.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 17 17 17 8 17 16 35 16 5 6 7 18 8 9 19 20 21 12 22 11 10 23 13 16 13 24 14 25 26 15 27 28 29 30 31 32 33 34 1.3721 1.45 1.3852 0.9936 1.2119 1.5157 1.5346 1.5105 1.1252 1.423 1.3893 1.096 1.0955 1.0959 1.3355 1.0889 1.4021 1.4123 1.0956 1.4013 1.4674 1.3948 1.0852 1.5008 1.0909 1.0944 1.528 1.1096 1.1114 1.0957 1.0956 1.0969 1.0937 1.0938 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 16 5 5 5 6 6 7 4 4 8 4 4 4 19 19 20 4 4 12 1 1 5 5 5 10 9 9 13 8 8 13 7 7 14 10 10 11 12 12 12 15 15 27 14 14 14 29 29 30 2 2 3 1 1 1 32 32 33 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 35 6 7 18 7 18 18 8 9 9 19 20 21 20 21 21 12 22 22 5 11 11 10 23 23 13 16 16 13 24 24 14 25 25 11 26 26 15 27 28 27 28 28 29 30 31 30 31 31 3 10 10 32 33 34 33 34 34 118.314 111.883 110.929 109.6061 108.4927 110.6848 107.6245 109.4459 120.4968 121.7945 117.708 110.8163 112.2789 111.0515 107.3094 107.7759 107.3982 122.8985 114.9606 122.1409 113.4274 124.5413 122.031 120.916 120.2543 118.8297 120.2626 118.0996 121.6377 118.9635 121.3868 119.6496 123.2839 121.8891 114.8256 120.1187 119.6176 120.2637 111.8145 111.1317 108.801 109.5292 109.9002 105.4649 111.7724 111.1761 111.2144 107.5585 107.4044 107.5023 118.3959 111.7757 129.8284 110.3268 110.3156 101.5823 112.1158 111.017 111.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 17 17 8 8 8 35 35 6 6 7 7 18 18 5 5 5 7 7 7 18 18 18 5 5 6 6 18 18 4 4 9 9 4 4 8 8 4 4 22 22 1 1 5 5 5 5 23 23 9 9 16 16 9 9 13 13 8 8 24 24 7 7 7 25 25 25 12 12 12 27 27 27 28 28 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 8 8 17 17 17 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 11 32 33 34 3 10 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 12 22 12 22 12 22 1 11 1 11 10 23 10 23 14 25 14 25 13 24 13 24 13 16 13 16 11 26 11 26 2 3 2 3 10 26 10 26 15 27 28 15 27 28 29 30 31 29 30 31 29 30 31 179.7905 -0.392 62.3202 -62.0999 -179.8832 -0.0776 179.974 119.3076 -61.0008 -118.1665 61.5251 1.2912 -179.0172 -178.0419 61.9745 -58.286 60.0604 -59.9232 179.8163 -59.4993 -179.4829 60.2566 108.8392 -71.0765 -128.4898 51.5945 -10.0314 170.0528 -0.3847 179.7926 179.9114 0.0887 -179.8391 0.1314 -0.1393 179.8313 179.0984 -0.4559 -0.9919 179.4539 -179.8463 0.2261 -0.0438 -179.9714 0.1483 -179.9063 -179.8226 0.1228 -0.1001 179.9117 179.9565 -0.0317 -179.5786 0.4805 0.366 -179.5749 0.0485 -179.9634 179.9774 -0.0345 137.2728 14.5392 -101.1551 -43.1442 -165.8778 78.428 61.535 -178.2591 -58.5008 -174.8235 -54.6177 65.1406 -59.4011 60.8048 -179.437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8622 LenP2D= 27876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.55D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00159 0.00215 0.00322 0.00355 0.00985 0.01190 0.01375 0.01618 0.01682 0.01770 0.01860 0.01893 0.01974 0.02021 0.02031 0.02095 0.02121 0.02127 0.02216 0.02842 0.04096 0.04169 0.05107 0.05386 0.05408 0.05543 0.05568 0.05615 0.05651 0.06432 0.09350 0.09976 0.10612 0.11847 0.13050 0.14164 0.15589 0.15777 0.15900 0.15992 0.15999 0.16005 0.16031 0.16055 0.16059 0.16094 0.16191 0.16244 0.16486 0.16746 0.18054 0.19874 0.20853 0.22009 0.22662 0.23061 0.23588 0.24113 0.24717 0.25402 0.25565 0.27271 0.27943 0.29717 0.30641 0.30965 0.31738 0.32165 0.32447 0.32638 0.33773 0.33949 0.34062 0.34087 0.34145 0.34160 0.34173 0.34232 0.34349 0.34375 0.34403 0.34515 0.34746 0.34961 0.36042 0.36329 0.39194 0.41452 0.42807 0.44572 0.45100 0.47300 0.47878 0.48451 0.51724 0.53847 0.58953 0.87336 RFO step: Lambda=-7.44764181D-09. 1 2 0.00068818 0.00000013 0.00000009 0.00000001 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 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.64401 2.77093 2.66533 1.87912 2.37640 2.89914 2.92872 2.88765 2.08851 2.70707 2.65726 2.08662 2.08920 2.08900 2.56532 2.08338 2.68019 2.68678 2.06834 2.67469 2.79446 2.65878 2.06647 2.86335 2.08283 2.06603 2.93129 2.09192 2.09772 2.09062 2.08951 2.08783 2.09169 2.09104 2.07807 2.06458 1.88664 1.97469 1.90805 1.87716 1.92835 1.89370 1.87873 2.09198 2.14123 2.04918 1.91301 1.95473 1.94201 1.87098 1.89510 1.88570 2.18254 2.01386 2.08678 2.01345 2.15175 2.11798 2.12819 2.10144 2.05354 2.08659 2.06534 2.13126 2.09183 2.10759 2.08376 2.18541 2.07057 2.02702 2.09260 2.08504 2.10554 1.96220 1.91493 1.91156 1.91531 1.89513 1.86189 1.93647 1.93862 1.93215 1.88289 1.88145 1.89026 2.10975 1.96916 2.20428 1.94221 1.94029 1.83241 1.91620 1.91565 1.91545 3.13889 -0.00694 1.07242 -1.06941 -3.13947 -0.00075 3.14012 2.60837 -0.57720 -1.51782 1.57980 0.51728 -2.66830 -3.03346 1.17548 -0.93715 1.10394 -0.97031 -3.08294 -0.95186 -3.02610 1.14445 2.03405 -1.11140 -2.06501 1.07273 -0.00005 3.13769 -0.04394 3.10180 3.13935 0.00190 -3.09784 0.04878 0.00079 -3.13578 3.13876 -0.02449 0.00118 3.12110 -3.14138 -0.00012 -0.00427 3.13698 -0.00112 3.14036 3.13558 -0.00613 -0.00126 -3.14042 3.14045 0.00129 3.14097 -0.00140 -0.00074 3.14008 0.00389 -3.14016 -3.13737 0.00177 2.09586 -0.04068 -2.07887 -1.02455 3.12210 1.08390 1.01615 3.11043 -1.07205 -3.13072 -1.03644 1.06426 -1.10172 0.99256 3.09326 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00008 0.00004 -0.00006 -0.00006 -0.00006 0.00002 0.00000 0.00035 0.00039 0.00032 0.00036 0.00033 0.00037 0.00019 0.00020 0.00018 0.00023 0.00024 0.00022 0.00023 0.00024 0.00022 0.00026 0.00024 0.00025 0.00023 0.00023 0.00022 -0.00004 -0.00001 -0.00008 -0.00004 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00006 0.00003 0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00011 0.00009 0.00011 -0.00004 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00011 0.00000 0.00001 0.00000 -0.00011 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00009 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00030 -0.00013 0.00030 0.00029 0.00028 -0.00001 -0.00006 0.00011 0.00012 0.00019 0.00020 0.00018 0.00018 0.00001 0.00001 -0.00001 -0.00007 -0.00007 -0.00009 0.00002 0.00001 -0.00001 0.00006 0.00004 0.00020 0.00019 0.00006 0.00004 0.00007 -0.00008 0.00007 -0.00009 0.00008 0.00004 0.00009 0.00005 0.00006 0.00006 0.00008 0.00008 -0.00009 -0.00012 0.00008 0.00005 -0.00007 -0.00010 -0.00003 -0.00006 0.00005 -0.00001 0.00008 0.00003 0.00007 0.00001 0.00004 -0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00008 0.00009 0.00010 0.00008 0.00009 0.00010 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00013 -0.00003 0.00004 -0.00001 -0.00012 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00011 -0.00002 -0.00004 0.00000 -0.00002 0.00005 -0.00007 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00022 -0.00009 0.00024 0.00023 0.00022 0.00001 -0.00006 0.00046 0.00051 0.00051 0.00056 0.00051 0.00056 0.00021 0.00021 0.00017 0.00016 0.00016 0.00013 0.00025 0.00025 0.00021 0.00032 0.00029 0.00045 0.00042 0.00029 0.00026 0.00003 -0.00009 -0.00001 -0.00014 0.00009 0.00002 0.00013 0.00006 0.00011 0.00008 0.00014 0.00011 -0.00004 -0.00009 0.00010 0.00005 -0.00009 -0.00012 -0.00002 -0.00006 0.00005 -0.00002 0.00008 0.00002 0.00007 -0.00001 0.00003 -0.00004 -0.00005 0.00001 0.00000 0.00006 0.00002 0.00003 0.00003 0.00005 0.00005 0.00006 0.00008 0.00007 0.00009 0.00008 0.00007 0.00009 0.00007 0.00007 0.00008 2.64395 2.77094 2.66530 1.87911 2.37637 2.89912 2.92876 2.88766 2.08851 2.70711 2.65724 2.08662 2.08920 2.08901 2.56532 2.08337 2.68016 2.68679 2.06834 2.67466 2.79450 2.65880 2.06647 2.86335 2.08282 2.06603 2.93128 2.09191 2.09773 2.09062 2.08951 2.08784 2.09169 2.09103 2.07808 2.06458 1.88670 1.97482 1.90802 1.87720 1.92834 1.89358 1.87873 2.09197 2.14126 2.04916 1.91297 1.95484 1.94199 1.87094 1.89510 1.88568 2.18259 2.01379 2.08680 2.01345 2.15174 2.11799 2.12819 2.10143 2.05356 2.08660 2.06532 2.13127 2.09182 2.10759 2.08378 2.18539 2.07062 2.02699 2.09261 2.08504 2.10554 1.96223 1.91492 1.91155 1.91530 1.89513 1.86190 1.93646 1.93863 1.93217 1.88288 1.88143 1.89025 2.10980 1.96912 2.20426 1.94219 1.94030 1.83241 1.91622 1.91565 1.91545 3.13867 -0.00704 1.07266 -1.06918 -3.13925 -0.00074 3.14005 2.60884 -0.57669 -1.51730 1.58035 0.51779 -2.66774 -3.03325 1.17569 -0.93698 1.10410 -0.97015 -3.08282 -0.95161 -3.02585 1.14466 2.03437 -1.11111 -2.06456 1.07315 0.00024 3.13795 -0.04391 3.10170 3.13933 0.00176 -3.09775 0.04880 0.00092 -3.13571 3.13887 -0.02441 0.00131 3.12122 -3.14141 -0.00021 -0.00417 3.13703 -0.00121 3.14024 3.13556 -0.00618 -0.00121 -3.14043 3.14053 0.00131 3.14104 -0.00141 -0.00071 3.14003 0.00384 -3.14015 -3.13737 0.00183 2.09588 -0.04065 -2.07884 -1.02451 3.12214 1.08396 1.01623 3.11051 -1.07197 -3.13064 -1.03637 1.06435 -1.10165 0.99263 3.09334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003083 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.370526e-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 2 3 4 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 17 17 17 8 17 16 35 16 5 6 7 18 8 9 19 20 21 12 22 11 10 23 13 16 13 24 14 25 26 15 27 28 29 30 31 32 33 34 1.3991 1.4663 1.4104 0.9944 1.2575 1.5342 1.5498 1.5281 1.1052 1.4325 1.4062 1.1042 1.1056 1.1055 1.3575 1.1025 1.4183 1.4218 1.0945 1.4154 1.4788 1.407 1.0935 1.5152 1.1022 1.0933 1.5512 1.107 1.1101 1.1063 1.1057 1.1048 1.1069 1.1065 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 16 5 5 5 6 6 7 4 4 8 4 4 4 19 19 20 4 4 12 1 1 5 5 5 10 9 9 13 8 8 13 7 7 14 10 10 11 12 12 12 15 15 27 14 14 14 29 29 30 2 2 3 1 1 1 32 32 33 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 35 6 7 18 7 18 18 8 9 9 19 20 21 20 21 21 12 22 22 5 11 11 10 23 23 13 16 16 13 24 24 14 25 25 11 26 26 15 27 28 27 28 28 29 30 31 30 31 31 3 10 10 32 33 34 33 34 34 118.2916 108.0967 113.1416 109.3234 107.5535 110.4864 108.5011 107.6435 119.8618 122.6835 117.4091 109.6075 111.9978 111.2691 107.1991 108.5812 108.0425 125.0503 115.3854 119.564 115.3621 123.2864 121.3511 121.9365 120.4036 117.6593 119.5529 118.3351 122.112 119.8529 120.7562 119.3909 125.2149 118.6349 116.1395 119.8971 119.4642 120.6386 112.4259 109.7172 109.5245 109.7394 108.5831 106.6786 110.9513 111.0745 110.7039 107.8815 107.799 108.3039 120.8798 112.8244 126.2957 111.2807 111.1705 104.9894 109.7902 109.7588 109.7472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 17 17 8 8 8 35 35 6 6 7 7 18 18 5 5 5 7 7 7 18 18 18 5 5 6 6 18 18 4 4 9 9 4 4 8 8 4 4 22 22 1 1 5 5 5 5 23 23 9 9 16 16 9 9 13 13 8 8 24 24 7 7 7 25 25 25 12 12 12 27 27 27 28 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 8 8 17 17 17 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 11 32 33 34 3 10 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 12 22 12 22 12 22 1 11 1 11 10 23 10 23 14 25 14 25 13 24 13 24 13 16 13 16 11 26 11 26 2 3 2 3 10 26 10 26 15 27 28 15 27 28 29 30 31 29 30 31 29 30 179.8449 -0.3979 61.445 -61.2724 -179.8783 -0.0429 179.9155 149.4488 -33.0711 -86.9645 90.5156 29.6378 -152.8821 -173.8042 67.3502 -53.6948 63.251 -55.5946 -176.6396 -54.5374 -173.383 65.572 116.5424 -63.6785 -118.3164 61.4627 -0.0028 179.7763 -2.5178 177.7199 179.8712 0.1089 -177.493 2.7948 0.0454 -179.6668 179.8379 -1.4034 0.0673 178.8261 -179.9875 -0.0071 -0.2445 179.7359 -0.0642 179.9293 179.6555 -0.3509 -0.072 -179.9328 179.9348 0.0739 179.9642 -0.0801 -0.0424 179.9132 0.2228 -179.9181 -179.7579 0.1012 120.0838 -2.3307 -119.1105 -58.7027 178.8829 62.103 58.2211 178.2147 -61.4241 -179.377 -59.3835 60.9777 -63.1241 56.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,6,17,14,12,7,13,11,9,4,10,5,8,16,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:35OOO1CC3CC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s9;s8;s7;s10s11;s12;s14;s2s3s10;s1;s4;s6;s6;s6;s7;s9;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.310352 0.000000 6.416188 2.232485 0.000000 2.738195 6.176983 5.313314 0.000000 2.336720 4.799662 4.313553 1.515731 0.000000 3.830927 6.609899 5.468489 1.534586 2.512799 0.000000 3.793043 6.568543 5.447957 1.510534 2.472991 2.504847 0.000000 1.372093 4.951563 5.089433 2.551804 1.423031 3.611200 3.565001 0.000000 3.609820 3.662792 2.925883 2.539017 1.389305 3.102381 3.066703 2.407008 0.000000 4.145205 2.362273 2.429001 3.839052 2.437420 4.416253 4.375931 2.777006 1.412314 0.000000 2.455650 4.112775 4.845358 3.852670 2.471325 4.792934 4.743530 1.402121 2.812969 2.422945 0.000000 4.113373 7.538335 6.559518 2.501358 3.444225 3.611045 1.335522 4.201956 4.192606 5.379337 5.387754 0.000000 3.698586 2.717960 3.658188 4.347847 2.832357 5.112326 5.064723 2.409498 2.439848 1.401257 1.394845 5.882733 0.000000 5.523817 8.292787 7.168961 3.904172 4.736840 4.860667 2.497178 5.532575 5.229123 6.340673 6.594644 1.500789 6.943213 0.000000 5.895187 8.786363 7.950683 4.916669 5.504881 6.099154 3.665286 6.001795 6.045988 6.955536 6.917097 2.508301 7.345895 1.528024 0.000000 5.610555 1.385195 1.211862 5.007175 3.757564 5.369016 5.335441 4.243970 2.469891 1.467450 3.778040 6.387378 2.504826 7.148608 7.797737 0.000000 1.450026 6.968143 7.455388 4.183226 3.682662 5.216246 5.174082 2.423331 4.827315 5.062422 2.857448 5.317482 4.250887 6.651643 6.779328 6.510734 0.000000 2.191286 6.954469 6.318840 1.125179 2.155311 2.160228 2.163193 2.599794 3.440453 4.592418 4.001354 2.618171 4.810549 4.115368 4.948238 5.888161 3.530024 0.000000 4.478674 7.669314 6.414271 2.179846 3.468696 1.096046 2.764333 4.501504 4.125623 5.476495 5.767464 3.621442 6.168799 4.757377 6.079871 6.399505 5.820886 2.492694 0.000000 4.606714 6.162796 4.745529 2.197654 2.808913 1.095475 2.785019 4.095334 2.877367 4.167287 5.094263 4.046934 5.115043 5.099328 6.415836 4.854220 6.011546 3.098113 1.765183 0.000000 3.711074 6.647845 5.739992 2.182660 2.761741 1.095857 3.463219 3.555708 3.400701 4.517433 4.640313 4.511443 5.035783 5.850483 7.005495 5.519867 4.958995 2.501127 1.770764 1.766036 0.000000 4.645018 6.255431 4.836231 2.203565 2.871031 2.754176 1.088920 4.155459 2.961247 4.259492 5.169831 2.125259 5.203504 2.758628 4.040710 4.948031 6.049385 3.108218 3.056911 2.590690 3.782683 0.000000 4.494051 4.012659 2.619529 2.761150 2.159675 2.981397 2.958677 3.412136 1.095565 2.164975 3.908184 4.197410 3.422675 5.055577 6.054630 2.652980 5.800273 3.835689 3.901366 2.410193 3.484779 2.486394 0.000000 2.752849 4.740072 5.782968 4.725637 3.458103 5.689888 5.639203 2.174529 3.898179 3.404001 1.085215 6.139715 2.149635 7.346225 7.513267 4.651728 2.564065 4.677265 6.617442 6.084149 5.443612 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3.945448 4.663288 5.347501 5.652897 5.313649 7.570680 1.099669 3.898912 6.344095 6.819485 6.178286 5.859964 6.612096 3.643924 3.968187 6.037868 6.427573 6.291719 4.755910 6.323044 4.968994 1.804831 1.804420 0.000000 7.373033 0.994388 2.368523 7.021927 5.701072 7.197496 7.599308 5.982824 4.441503 3.253494 5.175711 8.795014 3.769322 9.632329 10.101342 1.961995 8.048074 7.798140 8.283938 6.746072 7.005355 7.165087 4.570190 5.811920 9.341994 3.382772 9.216268 10.589415 10.666944 10.858751 9.324561 7.918412 7.916942 9.104565 0.000000 0.6221362 0.2475330 0.2144522 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= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8599 LenP2D= 27766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 198 199 199 199 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.567123323189 -768.618976922840 -0.051853599651 -768.834396670119 -0.215419747279 -767.858432170119 0.975964500000 -768.828993937790 -0.970561767671 -768.939820715463 -0.110826777672 -768.940436607634 -0.000615892172 -768.940733645563 -0.000297037929 -768.940784084717 -0.000050439153 -768.940790938964 -0.000006854247 -768.940919790692 -0.000128851728 -768.940920046734 -0.000000256042 -768.940920066121 -0.000000019386 -768.940920280507 -0.000000214386 -768.940920307871 -0.000000027364 -768.940920308791 -0.000000000920 -768.940920308935 -0.000000000144 -768.940920308947 -0.000000000012 -768.940920309 18 7.659622871643e+02 -4.141711718786e+03 1.432970054413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36879335e-01 -1.46291883e+00 6.45906933e-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 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008844160 -0.007318448 -0.000780111 -0.022876197 -0.013539249 0.017082789 0.022716826 0.058032674 -0.037477681 0.007020831 -0.013145487 -0.000740010 -0.000277283 -0.004690988 0.000144364 0.000248671 -0.001609286 -0.006103401 -0.011556190 -0.011954282 -0.009752195 0.003905232 0.009621503 -0.006178733 -0.001952531 0.007440290 -0.002652820 0.001763122 0.007729712 -0.004155382 -0.001454671 -0.003501255 0.002591601 0.012939302 0.010501310 0.008144068 -0.010995087 -0.002306991 0.006229064 0.004837831 0.007871820 -0.003120655 0.002022457 0.002377663 0.005563454 -0.014943136 -0.038376891 0.024709727 0.012403351 -0.000567530 -0.005464877 -0.005954229 0.012799690 -0.000277437 0.005874446 0.000209754 -0.001734491 -0.003366153 0.006132350 -0.000701200 -0.003657248 -0.004706482 -0.002475537 0.000103483 0.008800646 0.000842312 -0.001709010 0.000535383 0.000268203 -0.001356364 -0.004870692 0.002773623 -0.000495716 -0.007646850 -0.001403774 0.000853786 0.000906974 -0.000866169 -0.000947952 -0.002461226 -0.001203244 0.001570262 -0.000060064 0.002084599 0.003777377 -0.005953515 -0.000035785 0.003928992 0.004678193 0.002931211 -0.005076924 -0.000500027 0.002382761 -0.006339161 -0.005921355 -0.000161473 -0.002479236 -0.002153351 0.007927888 -0.002072378 -0.006950006 0.004135636 0.004699335 0.000596016 -0.002526324 0.058032674 0.010428949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.953424186648 -768.953455030753 -0.000030844104 -768.953454694782 0.000000335971 -768.953455137507 -0.000000442725 -768.953455157067 -0.000000019559 -768.953455162518 -0.000000005452 -768.953455163673 -0.000000001155 -768.953455163731 -0.000000000058 -768.953455163728 0.000000000003 -768.953455164 9 7.651054231990e+02 -4.121549304930e+03 1.423385907625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85936 0.94377 0.90569 1.15311 1.08097 1.19736 0.35908 0.25823 0.37417 1.13236 0.85939 0.95194 0.89396 1.01716 1.20163 1.22565 0.25441 0.43866 0.47252 1.13253 0.85917 0.97437 0.85882 1.27338 1.05228 1.04948 0.45693 0.27821 0.32556 1.17428 0.81405 0.72173 0.64227 0.86488 0.91708 0.85894 0.09480 0.13858 0.05096 1.17438 0.81385 0.75244 0.41976 0.90221 0.85368 0.83010 -0.11650 -0.06554 0.06130 1.17426 0.81431 0.72424 0.71133 0.92659 0.91179 0.86445 0.24292 0.20565 0.15456 1.17449 0.81400 0.75651 0.47364 0.87620 0.88427 0.81124 0.07426 0.14631 0.16866 1.17448 0.81380 0.77500 0.36846 0.82138 0.83159 0.86829 0.05153 0.03224 0.09853 1.17436 0.81385 0.74909 0.60526 0.89501 0.88073 0.83969 0.11540 0.22315 0.20263 1.17429 0.81397 0.74993 0.43471 0.89075 0.87190 0.86878 -0.06599 -0.01874 0.02401 1.17430 0.81408 0.74503 0.53312 0.89076 0.89464 0.85851 0.02449 0.18707 0.21858 1.17448 0.81410 0.75722 0.48844 0.87743 0.89464 0.80132 0.07791 0.10753 0.17150 1.17440 0.81396 0.75175 0.59420 0.93047 0.85075 0.82400 0.14728 0.09603 0.16891 1.17429 0.81427 0.72615 0.64032 0.91048 0.89538 0.85898 0.17441 0.16189 0.08868 1.17428 0.81440 0.72705 0.67537 0.92075 0.90765 0.86578 0.23884 0.20520 0.14232 1.17464 0.81382 0.80424 0.25166 0.83000 0.84301 0.76616 0.13114 0.15205 0.14831 1.17435 0.81430 0.74874 0.68949 0.98027 0.79795 0.85675 0.22695 0.11279 0.13544 0.51309 0.24873 0.51049 0.25856 0.51226 0.27679 0.50998 0.26494 0.51497 0.24460 0.51120 0.21598 0.51543 0.24232 0.51517 0.26630 0.51176 0.21540 0.51385 0.27691 0.51094 0.28688 0.51120 0.28032 0.51121 0.27366 0.51033 0.26651 0.51135 0.26355 0.51126 0.26205 0.51282 0.24110 0.47340 0.14586 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264057 -0.447665 -0.260740 -0.277569 0.374323 -0.730104 -0.179564 0.164705 -0.499175 0.256417 -0.340559 -0.164576 -0.351732 -0.444850 -0.671635 0.084972 -0.537025 0.238183 0.230948 0.210955 0.225073 0.240426 0.272824 0.242250 0.218531 0.272838 0.209241 0.202177 0.208485 0.215127 0.223163 0.225099 0.226689 0.246080 0.380743 0.00000 4.96543461e-01 -1.31644844e+00 9.34921238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2621 -3.3461 2.3763 4.2937 -95.7092 -95.0901 -101.8918 1.1521 -3.5973 -2.1455 1.8545 2.4736 -4.3281 1.1521 -3.5973 -2.1455 -54.3019 -48.3297 24.3947 13.6239 11.7074 27.7862 7.4474 -15.9104 40.7962 -10.3995 -4026.6178 -1298.7495 -1137.3512 -82.8776 -276.8128 113.9068 173.4245 -290.2846 203.8416 -967.5762 -1000.1409 -414.8576 120.7371 -124.9777 64.2906 0 -768.9534552 3.989E-9 7.899E-6 1.3787489,1.8390539,-3.2178028,0.8565678,-2.6745226,-1.5951451 C01 [X(C14H18O3)] 0.4965435 -1.3164484 0.9349212 @ -0.000019989 0.000005323 -0.000003171 0.000011511 0.000009539 -0.000013116 0.000009648 -0.000014021 0.000005141 -0.000015688 -0.000013292 0.000012215 0.000006881 0.000021949 -0.000005132 0.000009778 -0.000003510 -0.000003043 0.000004454 0.000000787 0.000006136 -0.000000180 -0.000021007 0.000012873 0.000002291 -0.000000738 -0.000008483 0.000001164 -0.000013009 0.000012824 0.000014440 -0.000000821 0.000003970 0.000003717 -0.000004725 -0.000001019 -0.000003167 0.000012352 -0.000013901 -0.000003352 -0.000004701 0.000004651 -0.000002270 0.000005564 0.000000334 -0.000023807 0.000022776 -0.000019222 -0.000002644 0.000004847 0.000014280 0.000002430 0.000001985 -0.000006974 0.000004174 -0.000005239 0.000000574 0.000004495 -0.000002607 -0.000011526 0.000001694 -0.000004899 0.000001072 0.000000906 -0.000003112 -0.000006432 0.000002589 -0.000003968 -0.000003534 -0.000002798 0.000002242 0.000000767 0.000004603 0.000001751 0.000002998 -0.000001939 0.000004860 -0.000001866 0.000000507 -0.000001925 0.000000157 0.000002326 -0.000003472 0.000000179 -0.000002602 0.000001254 0.000003879 -0.000001155 0.000001655 0.000003159 -0.000001977 0.000000588 0.000003574 -0.000002226 0.000002126 0.000002283 -0.000004252 0.000002540 0.000003089 -0.000003066 0.000000668 0.000007551 0.000003502 -0.000001758 -0.000004286 216.1479999999999 AuxInfo=1/0/N:15,6,17,14,12,7,13,11,9,4,10,5,8,16,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:35OOO1CC3CC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s9;s8;s7;s10s11;s12;s14;s2s3s10;s1;s4;s6;s6;s6;s7;s9;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000267171 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:15,6,17,14,12,7,13,11,9,4,10,5,8,16,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:35OOO1CC3CC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s9;s8;s7;s10s11;s12;s14;s2s3s10;s1;s4;s6;s6;s6;s7;s9;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22112.inp" -scrdir="/scratch/" chk=000267171-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000049 0.032024 0.011674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.325140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.1045569711 206 480 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,6,17,14,12,7,13,11,9,4,10,5,8,16,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:35OOO1CC3CC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s9;s8;s7;s10s11;s12;s14;s2s3s10;s1;s4;s6;s6;s6;s7;s9;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424179 0.000000 6.476946 2.321925 0.000000 2.797062 6.273655 5.315167 0.000000 2.393065 4.879733 4.313720 1.534161 0.000000 4.216704 6.597359 5.179415 1.549813 2.573798 0.000000 3.379377 6.881262 5.883333 1.528076 2.498026 2.528760 0.000000 1.399148 5.043781 5.119403 2.567934 1.432518 3.844902 3.318486 0.000000 3.673002 3.715312 2.907734 2.580849 1.406159 3.004956 3.368363 2.425689 0.000000 4.215980 2.407111 2.443306 3.893135 2.472624 4.402384 4.596262 2.818452 1.421781 0.000000 2.479386 4.187072 4.884081 3.881721 2.485522 5.014413 4.557884 1.418296 2.817988 2.442961 0.000000 3.594273 8.033925 7.190913 2.561337 3.563006 3.605052 1.357507 3.995225 4.611893 5.746191 5.258958 0.000000 3.747474 2.780110 3.707905 4.397111 2.863966 5.237555 5.080094 2.444939 2.451505 1.415383 1.406965 6.012735 0.000000 4.844749 8.917404 8.065725 3.982368 4.852518 4.892442 2.551653 5.228969 5.738129 6.779544 6.350446 1.515217 7.042504 0.000000 4.957064 9.329362 8.829616 4.938657 5.513248 6.104941 3.637452 5.507366 6.464777 7.289936 6.449664 2.548584 7.277314 1.551169 0.000000 5.692825 1.410429 1.257536 5.069030 3.800916 5.263523 5.694886 4.296452 2.490784 1.478767 3.812879 6.924949 2.532837 7.853176 8.436946 0.000000 1.466312 7.061014 7.516009 4.260457 3.743942 5.668036 4.713752 2.460167 4.885104 5.119378 2.874466 4.691268 4.281173 5.747057 5.492007 6.577467 0.000000 2.361030 6.992369 6.232133 1.105192 2.144258 2.170349 2.140142 2.652992 3.410454 4.592506 4.054416 2.643301 4.842403 4.158340 4.970582 5.876275 3.735056 0.000000 4.772718 7.696442 6.213419 2.183961 3.515200 1.104192 2.796148 4.668763 4.086862 5.492835 5.938307 3.558067 6.279618 4.759430 6.082999 6.353860 6.187417 2.464368 0.000000 4.926683 6.256207 4.561576 2.215344 2.918194 1.105554 2.772217 4.327880 2.886545 4.253960 5.342495 3.993056 5.311746 5.068249 6.349587 4.862042 6.388747 3.105009 1.778601 0.000000 4.410178 6.421653 5.073708 2.206104 2.802151 1.105453 3.497520 3.960937 3.083887 4.338924 5.001356 4.548631 5.155379 5.913958 7.047523 5.139863 5.790267 2.561963 1.794204 1.789225 0.000000 4.184361 6.538927 5.370192 2.234933 2.846250 2.861055 1.102477 3.826106 3.272763 4.440649 4.864757 2.129584 5.116920 2.789193 3.921767 5.325459 5.496459 3.107215 3.233690 2.656718 3.866046 0.000000 4.564309 4.040441 2.556711 2.810580 2.175562 2.695321 3.498922 3.430928 1.094521 2.159682 3.911893 4.842387 3.427716 5.896252 6.826353 2.652622 5.866517 3.784906 3.751607 2.219937 2.817558 3.192056 0.000000 2.755006 4.820112 5.838801 4.756413 3.477457 5.973759 5.360868 2.189439 3.911511 3.430655 1.093530 5.869552 2.164602 6.894160 6.771787 4.694071 2.549718 4.753770 6.838152 6.377500 5.942095 5.744473 5.005333 0.000000 3.250606 8.524435 7.817405 2.777912 3.817359 3.878661 2.119361 4.004283 5.060385 6.168997 5.328499 1.102185 6.274680 2.232086 2.877893 7.458206 4.209045 2.394889 3.730238 4.517801 4.666765 3.100574 5.406685 5.812916 0.000000 4.649902 2.416236 4.012645 5.490329 3.957175 6.297794 6.132478 3.441191 3.440394 2.172763 2.177769 7.033635 1.093295 7.994305 8.122838 2.755678 4.941586 5.916205 7.352654 6.323865 6.165179 6.114577 4.322426 2.500828 7.295918 0.000000 5.378409 8.579897 7.606565 4.200217 4.947960 4.957769 2.672690 5.493346 5.585954 6.590532 6.511281 2.157108 6.998977 1.106994 2.188942 7.503708 6.366367 4.638679 4.917311 4.887646 6.026974 2.446211 5.613958 7.146235 3.124733 7.916917 0.000000 5.625194 9.893203 8.903416 4.587863 5.669115 5.281264 3.252276 6.115066 6.581683 7.713877 7.315698 2.156943 8.032882 1.110067 2.176200 8.771279 6.522605 4.652910 4.915741 5.493805 6.311162 3.537039 6.645102 7.862130 2.594284 9.014501 1.778495 0.000000 4.786256 9.840066 9.438407 5.144113 5.771462 6.367635 4.048126 5.595700 6.884113 7.716042 6.583116 2.807062 7.576541 2.203928 1.106311 8.969047 5.139688 4.933227 6.276826 6.784833 7.230886 4.577833 7.331387 6.789704 2.692632 8.428508 3.113089 2.546378 0.000000 6.046785 10.127061 9.598549 5.944258 6.526193 7.023722 4.560532 6.555787 7.390858 8.186863 7.436292 3.507115 8.201820 2.205044 1.105721 9.255988 6.523642 6.029315 6.949019 7.178320 8.010749 4.683909 7.689968 7.739749 3.890010 9.005610 2.539656 2.507303 1.788224 0.000000 4.530487 8.539712 8.246059 4.831828 5.096111 6.129376 3.621787 4.942689 5.966144 6.618742 5.707039 2.827458 6.497663 2.199673 1.104834 7.755919 4.975249 4.953590 6.303658 6.326891 7.014637 3.813268 6.435436 5.977080 3.232970 7.268322 2.543841 3.101119 1.786571 1.791816 0.000000 2.133858 6.931956 7.579342 4.808158 4.119025 6.074713 5.511409 2.788136 5.116905 5.171565 2.862982 5.638731 4.204468 6.780927 6.590777 6.576636 1.106872 4.268749 6.660588 6.819494 5.999001 6.273191 6.132472 2.345388 5.144914 4.732543 7.368710 7.545855 6.237993 7.626948 6.058522 0.000000 2.132229 6.931089 7.575903 4.781652 4.114740 6.266137 4.983388 2.785087 5.113411 5.169407 2.864437 4.920112 4.204113 5.758135 5.279631 6.574380 1.106528 4.443454 6.840371 6.855491 6.490028 5.621021 6.130069 2.353438 4.596715 4.733744 6.292973 6.630326 5.013751 6.231457 4.589379 1.810786 0.000000 2.047789 8.122601 8.447902 4.619498 4.439973 6.004598 4.959892 3.330229 5.704630 6.097879 3.945448 4.663289 5.347501 5.652896 5.313648 7.570680 1.099670 3.898912 6.344095 6.819485 6.178285 5.859964 6.612096 3.643924 3.968188 6.037868 6.427573 6.291719 4.755910 6.323045 4.968994 1.804830 1.804420 0.000000 7.373034 0.994388 2.368523 7.021927 5.701072 7.197496 7.599308 5.982824 4.441503 3.253494 5.175710 8.795014 3.769322 9.632328 10.101341 1.961995 8.048073 7.798139 8.283937 6.746072 7.005354 7.165086 4.570190 5.811920 9.341993 3.382772 9.216268 10.589415 10.666944 10.858751 9.324561 7.918412 7.916942 9.104564 0.000000 C14H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,6,17,14,12,7,13,11,9,4,10,5,8,16,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:35OOO1CC3CC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s9;s8;s7;s10s11;s12;s14;s2s3s10;s1;s4;s6;s6;s6;s7;s9;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6221363 0.2475330 0.2144522 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= 9591 NPrTT= 48616 LenC2= 8599 LenP2D= 27766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 199 199 199 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.595442634016 -768.605352161450 -0.009909527434 -768.811414109488 -0.206061948039 -768.006748973974 0.804665135514 -768.879770426537 -0.873021452563 -768.951816009513 -0.072045582976 -768.953152103866 -0.001336094353 -768.953448540444 -0.000296436578 -768.953486610373 -0.000038069929 -768.953492220289 -0.000005609915 -768.953444010642 0.000048209647 -768.953444259879 -0.000000249237 -768.953444301125 -0.000000041246 -768.953444479584 -0.000000178459 -768.953444515369 -0.000000035786 -768.953444516833 -0.000000001464 -768.953444516869 -0.000000000036 -768.953444516909 -0.000000000040 -768.953444517 18 7.651055757199e+02 -4.121549622162e+03 1.423386044954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748233. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 4.49D+02 9.63D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.46D+02 3.71D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 5.08D-01 7.82D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.25D-04 1.94D-03. 60 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 2.31D-08 2.17D-05. 8 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.67D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 7.67D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 490 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.456 21.164 169.844 14.379 -5.538 115.967 394.537 63.837 336.256 50.189 -12.046 185.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2197.800S Fri Mar 2 22:08:04 2018 -18.80590 -18.80099 -18.75469 -10.02799 -9.97642 -9.96141 -9.92039 -9.91940 -9.91700 -9.91529 -9.91068 -9.90754 -9.89314 -9.89190 -9.89131 -9.88154 -9.88108 -1.00461 -0.98182 -0.92342 -0.79045 -0.73896 -0.70967 -0.69942 -0.67339 -0.65337 -0.63502 -0.58887 -0.57984 -0.55597 -0.53008 -0.51802 -0.48919 -0.48340 -0.45301 -0.44069 -0.42461 -0.41011 -0.40838 -0.40038 -0.39552 -0.38925 -0.38108 -0.37675 -0.37198 -0.36133 -0.34564 -0.34017 -0.33670 -0.32936 -0.32279 -0.31547 -0.31378 -0.29669 -0.29019 -0.28633 -0.28068 -0.27826 -0.26572 -0.23112 -0.22535 -0.20816 -0.20137 -0.07849 -0.04491 -0.00717 0.01486 0.03184 0.04678 0.08102 0.08854 0.09989 0.10742 0.10895 0.11104 0.12457 0.13271 0.13751 0.14319 0.14799 0.15312 0.16244 0.16988 0.17048 0.17572 0.17736 0.17946 0.18230 0.18338 0.19055 0.19514 0.20483 0.21065 0.22066 0.22160 0.23321 0.24197 0.25546 0.26162 0.26329 0.26705 0.27635 0.28103 0.29116 0.29419 0.29729 0.30472 0.31223 0.32044 0.32859 0.33311 0.34065 0.35192 0.35714 0.36629 0.37890 0.38187 0.38688 0.39606 0.40247 0.40369 0.40596 0.41761 0.42693 0.43657 0.44965 0.46198 0.46630 0.47158 0.47561 0.49902 0.51533 0.52833 0.54539 0.54695 0.56526 0.57390 0.59295 0.61503 0.62207 0.62411 0.64060 0.65522 0.66486 0.68380 0.70070 0.73977 0.77099 0.78227 0.80286 0.82844 0.83091 0.83856 0.84110 0.85089 0.86503 0.90036 0.93280 0.94854 0.95612 0.95902 0.98564 1.00009 1.03043 1.04181 1.04646 1.05148 1.07774 1.08148 1.08589 1.10220 1.11083 1.12016 1.13495 1.14883 1.15739 1.18530 1.20425 1.22560 1.27198 1.31757 1.34986 1.37016 1.41191 1.44514 1.48410 1.58886 1.73128 1.79065 22.28222 22.44597 22.48669 22.50524 22.55917 22.56869 22.60691 22.61998 22.65494 22.68499 22.70093 22.73378 22.75276 22.79678 41.46915 41.55208 41.55563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264071 -0.447672 -0.260764 -0.277045 0.374145 -0.730308 -0.179654 0.165040 -0.499148 0.256354 -0.340779 -0.164635 -0.351684 -0.444789 -0.671587 0.085007 -0.537012 0.238079 0.230956 0.210970 0.225089 0.240368 0.272837 0.242241 0.218525 0.272809 0.209238 0.202174 0.208471 0.215109 0.223153 0.225096 0.226690 0.246062 0.380734 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 O O O C C C C C C C C C C C C C C -0.264071 -0.066938 -0.260764 -0.038965 0.374145 -0.063293 0.060715 0.165040 -0.226311 0.256354 -0.098538 0.053891 -0.078875 -0.033377 -0.024854 0.085007 0.160836 0.00000 7.71584525e-01 1.50091674e+00 -7.61469781e-02 2.26455705e+02 2.11644878e+01 1.69843941e+02 1.43788237e+01 -5.53800712e+00 1.15967102e+02 -6.5638 -5.2524 -0.0008 -0.0004 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