Gaussian 09 GINC-KIMIK2075 CBGUSER 000149403 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,14,12,10,11,6,5,4,9,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3/rA:30OOCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s8;s7;s8;s9;s10s12;s9;s11;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24088.inp" -scrdir="/scratch/" chk=000149403.chk nprocshared=4 mem=3GB #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 000149403 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 4 5 6 4 5 17 18 19 20 21 7 22 23 8 10 9 11 12 14 13 24 15 25 13 26 27 16 28 16 29 30 1.4203 1.4334 1.4214 1.4206 1.4847 1.5138 1.0795 1.0822 1.0824 1.0959 1.0969 1.4976 1.0982 1.0944 1.4045 1.3953 1.4151 1.4044 1.4045 1.4044 1.3917 1.087 1.3952 1.0856 1.3952 1.088 1.0861 1.3952 1.0881 1.3918 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 4 4 5 1 1 3 3 18 2 2 2 3 3 20 2 2 2 7 7 22 6 6 8 7 7 9 8 8 12 7 7 13 8 8 15 9 9 13 10 10 12 9 9 16 11 11 16 14 14 15 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 15 15 15 16 16 16 6 5 17 5 17 17 18 19 18 19 19 3 20 21 20 21 21 7 22 23 22 23 23 8 10 10 9 11 11 12 14 14 13 24 24 15 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 111.5621 112.5784 119.7507 119.2193 119.5204 114.9694 117.4464 117.3952 119.3518 118.2498 114.6743 109.0091 109.9536 109.5108 109.0247 110.6902 108.642 107.002 109.1831 111.7413 109.8068 113.2825 105.7932 122.0189 117.2995 120.6816 119.2691 121.4566 119.2743 119.284 119.2777 121.4383 120.0444 120.9292 119.0261 120.6837 122.7067 116.5998 120.68 120.5367 118.7833 120.0409 120.0187 119.9404 120.6817 120.5333 118.785 120.0438 119.9849 119.9707 120.0388 119.9475 120.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 5 5 17 17 1 1 1 4 4 4 17 17 17 2 2 22 22 23 23 6 6 10 10 6 6 8 8 7 7 11 11 7 7 9 9 8 8 14 14 8 8 12 12 7 7 24 24 8 8 25 25 9 9 26 26 9 9 28 28 11 11 29 29 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 3 20 21 7 22 23 18 19 18 19 2 20 21 2 20 21 2 20 21 8 10 8 10 8 10 9 11 9 11 13 24 13 24 12 14 12 14 15 25 15 25 13 26 13 26 16 28 16 28 12 27 12 27 16 29 16 29 10 27 10 27 15 30 15 30 14 30 14 30 179.9936 -60.5428 58.7601 -179.9941 61.2194 -55.4585 5.639 153.404 -145.1172 2.6478 -126.5861 113.3751 -6.0746 -60.4763 179.4849 60.0352 91.5584 -28.4804 -147.9301 89.994 -89.9959 -151.6247 28.3854 -33.5968 146.4133 179.9946 0.0019 -0.0159 179.9915 -179.9734 0.1989 0.0366 -179.7912 -0.0099 -179.9904 179.9829 0.0025 -179.9977 -1.1797 0.0096 178.8276 0.0154 179.9947 179.9954 -0.0254 -0.0193 -179.9908 -179.9993 0.0292 -0.031 -179.9582 179.8 -0.1272 -0.005 179.7235 -178.8927 0.8358 0.0051 179.9324 -179.9746 -0.0473 0.0241 -179.9263 179.9962 0.0458 -0.0118 179.9385 -179.7404 0.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7042 LenP2D= 23494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00368 0.00867 0.01370 0.01614 0.01948 0.01995 0.02027 0.02077 0.02087 0.02093 0.02096 0.02115 0.02152 0.02164 0.02167 0.02170 0.02181 0.02185 0.02322 0.03309 0.04648 0.05567 0.05994 0.06810 0.07214 0.11159 0.11461 0.13305 0.13676 0.13903 0.14187 0.15498 0.15899 0.15978 0.16000 0.16000 0.16004 0.16008 0.16088 0.16201 0.19467 0.21750 0.22015 0.22060 0.22257 0.22497 0.23485 0.23567 0.24748 0.25265 0.25969 0.29726 0.31176 0.32152 0.33708 0.34045 0.34070 0.34289 0.34636 0.35034 0.35046 0.35160 0.35267 0.35271 0.35342 0.35436 0.35751 0.35867 0.36064 0.36367 0.38862 0.41532 0.41885 0.42275 0.42429 0.43725 0.44601 0.45555 0.45742 0.45827 0.46132 0.46676 0.51388 RFO step: Lambda=-5.85134287D-08. 1 2 3 0.00198029 0.00000249 0.00000000 0.00000174 0.00000010 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.85960 2.86012 2.77895 2.79785 2.82537 2.85859 2.07317 2.07388 2.07158 2.10255 2.10198 2.85695 2.09859 2.10503 2.73096 2.64572 2.74120 2.71271 2.71067 2.71086 2.70118 2.07248 2.63975 2.06739 2.63519 2.07232 2.06971 2.63760 2.07256 2.70376 2.07078 2.07037 1.94363 1.99818 1.99372 2.11550 2.07002 2.01501 2.00208 2.00519 2.07793 2.08599 2.02394 1.86417 1.92591 1.93995 1.92396 1.92366 1.88661 1.91516 1.90827 1.89779 1.92037 1.93796 1.88374 2.11334 2.08344 2.08575 2.07666 2.13959 2.06694 2.08574 2.08268 2.11476 2.11987 2.08360 2.07971 2.11072 2.07602 2.09592 2.10381 2.07542 2.10395 2.09440 2.08685 2.10193 2.10921 2.07190 2.10208 2.10351 2.09508 2.08454 2.09320 2.10033 2.08964 -3.06720 -0.97584 1.11701 -3.13421 1.04130 -1.01147 0.02158 2.68998 -2.67515 -0.00675 -2.86541 1.32515 -0.75602 -1.66130 2.52926 0.44809 1.04859 -1.04403 -3.12520 1.16467 -2.01627 -3.01817 0.08407 -0.93381 2.16843 3.08494 -0.05269 -0.01725 3.12830 -3.09521 0.04462 0.00766 -3.13569 0.01440 -3.12544 -3.13099 0.01237 3.12055 -0.05585 -0.01711 3.08968 -0.00178 3.13883 3.13802 -0.00455 -0.00060 -3.14159 -3.14041 0.00180 0.00520 -3.14082 -3.13464 0.00253 0.00996 3.14015 -3.09643 0.03375 -0.00809 3.13796 3.13450 -0.00264 -0.00686 3.14053 3.13411 -0.00168 0.00226 3.13809 -3.12799 0.00784 -0.00002 -0.00001 0.00001 0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00008 0.00029 0.00003 0.00023 -0.00004 -0.00002 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00009 -0.00006 -0.00014 -0.00003 0.00000 -0.00017 -0.00010 -0.00007 -0.00007 -0.00010 -0.00004 0.00005 -0.00005 0.00002 -0.00004 -0.00002 0.00004 -0.00004 -0.00012 -0.00002 -0.00002 0.00000 0.00011 -0.00010 0.00003 -0.00018 0.00007 -0.00015 -0.00001 -0.00015 -0.00005 0.00023 -0.00015 -0.00012 -0.00006 0.00016 0.00007 0.00009 -0.00012 -0.00009 -0.00014 0.00005 0.00020 0.00009 0.00014 -0.00015 0.00002 -0.00002 -0.00004 0.00006 0.00005 0.00005 -0.00011 -0.00002 0.00008 -0.00006 -0.00008 0.00025 -0.00017 -0.00003 0.00015 -0.00012 0.00000 0.00003 -0.00003 -0.00007 0.00015 -0.00008 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00003 -0.00190 -0.00186 -0.00186 -0.00006 0.00001 0.00003 -0.00030 -0.00018 -0.00011 0.00002 -0.00099 -0.00085 -0.00111 -0.00080 -0.00066 -0.00092 -0.00105 -0.00091 -0.00116 0.00062 0.00074 0.00047 0.00059 0.00074 0.00087 0.00031 0.00039 0.00019 0.00027 -0.00023 -0.00020 -0.00010 -0.00008 -0.00013 -0.00003 -0.00021 -0.00011 -0.00005 -0.00001 0.00003 0.00007 -0.00002 -0.00009 -0.00012 -0.00019 0.00012 0.00015 0.00022 0.00025 -0.00005 0.00010 -0.00007 0.00007 0.00005 0.00012 0.00000 0.00007 0.00011 -0.00004 0.00018 0.00003 -0.00004 0.00000 -0.00006 -0.00003 -0.00005 -0.00009 -0.00012 -0.00015 -0.00010 -0.00011 0.00006 0.00008 0.00009 -0.00006 0.00004 0.00003 0.00001 0.00002 0.00005 0.00001 -0.00002 0.00006 -0.00001 0.00004 0.00007 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00018 -0.00015 0.00001 0.00010 0.00006 -0.00004 -0.00018 -0.00017 0.00018 0.00007 0.00000 0.00004 0.00000 0.00010 -0.00012 -0.00001 -0.00002 -0.00001 -0.00009 0.00004 -0.00009 0.00014 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00006 -0.00002 -0.00002 0.00004 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00004 -0.00006 -0.00002 -0.00004 0.00007 0.00002 -0.00008 0.00006 -0.00158 -0.00170 -0.00166 0.00026 0.00043 0.00045 -0.00006 0.00052 -0.00035 0.00023 -0.00043 -0.00038 -0.00029 -0.00052 -0.00048 -0.00038 -0.00022 -0.00017 -0.00008 -0.00009 -0.00025 -0.00027 -0.00042 -0.00023 -0.00038 -0.00009 0.00005 0.00007 0.00021 0.00006 0.00014 -0.00009 -0.00001 -0.00001 0.00001 -0.00015 -0.00012 -0.00006 -0.00008 0.00008 0.00006 -0.00002 0.00005 -0.00005 0.00003 0.00007 -0.00002 0.00009 0.00001 0.00006 -0.00011 -0.00002 -0.00020 0.00002 0.00002 0.00004 0.00004 0.00000 0.00017 -0.00008 0.00010 0.00003 -0.00001 0.00012 0.00008 -0.00007 -0.00003 -0.00008 -0.00004 -0.00002 0.00018 0.00009 0.00031 0.00005 -0.00008 -0.00003 -0.00004 -0.00006 -0.00007 -0.00004 -0.00008 -0.00008 -0.00008 -0.00004 0.00004 -0.00010 -0.00011 -0.00006 -0.00007 -0.00008 -0.00002 0.00010 -0.00005 0.00005 -0.00003 -0.00001 0.00007 -0.00003 -0.00015 -0.00001 -0.00001 -0.00019 -0.00004 -0.00009 0.00014 -0.00013 0.00002 -0.00032 -0.00019 0.00002 0.00002 0.00023 -0.00010 -0.00012 0.00004 0.00004 0.00006 0.00008 -0.00012 -0.00018 -0.00010 -0.00004 0.00034 0.00010 0.00015 -0.00017 0.00001 0.00002 -0.00007 0.00005 0.00001 0.00003 -0.00004 -0.00004 0.00006 -0.00002 -0.00005 0.00026 -0.00021 -0.00001 0.00016 -0.00014 0.00002 0.00008 -0.00010 -0.00006 0.00019 -0.00013 0.00001 -0.00003 0.00002 0.00002 -0.00006 0.00004 -0.00348 -0.00355 -0.00351 0.00020 0.00044 0.00048 -0.00036 0.00034 -0.00046 0.00024 -0.00142 -0.00124 -0.00140 -0.00132 -0.00114 -0.00130 -0.00126 -0.00108 -0.00124 0.00053 0.00050 0.00021 0.00017 0.00052 0.00049 0.00022 0.00044 0.00026 0.00048 -0.00017 -0.00006 -0.00020 -0.00009 -0.00014 -0.00002 -0.00036 -0.00023 -0.00011 -0.00009 0.00011 0.00013 -0.00004 -0.00003 -0.00016 -0.00016 0.00019 0.00013 0.00031 0.00025 0.00001 -0.00001 -0.00010 -0.00012 0.00007 0.00014 0.00004 0.00011 0.00010 0.00013 0.00010 0.00013 -0.00001 -0.00001 0.00005 0.00005 -0.00013 -0.00012 -0.00020 -0.00019 2.85958 2.86030 2.77904 2.79816 2.82543 2.85851 2.07314 2.07384 2.07151 2.10248 2.10194 2.85688 2.09851 2.10495 2.73092 2.64575 2.74109 2.71260 2.71061 2.71079 2.70109 2.07246 2.63985 2.06733 2.63524 2.07229 2.06970 2.63767 2.07252 2.70360 2.07078 2.07036 1.94345 1.99814 1.99363 2.11564 2.06989 2.01503 2.00175 2.00500 2.07796 2.08601 2.02417 1.86407 1.92579 1.93999 1.92400 1.92372 1.88669 1.91503 1.90809 1.89769 1.92033 1.93830 1.88384 2.11349 2.08327 2.08576 2.07667 2.13952 2.06699 2.08575 2.08271 2.11472 2.11983 2.08367 2.07968 2.11067 2.07628 2.09571 2.10380 2.07557 2.10381 2.09442 2.08692 2.10183 2.10915 2.07209 2.10194 2.10352 2.09506 2.08456 2.09322 2.10027 2.08968 -3.07068 -0.97939 1.11349 -3.13401 1.04174 -1.01099 0.02122 2.69032 -2.67561 -0.00651 -2.86683 1.32391 -0.75742 -1.66262 2.52812 0.44679 1.04733 -1.04511 -3.12644 1.16520 -2.01577 -3.01797 0.08424 -0.93329 2.16892 3.08517 -0.05225 -0.01699 3.12878 -3.09538 0.04456 0.00747 -3.13578 0.01425 -3.12546 -3.13134 0.01213 3.12044 -0.05594 -0.01700 3.08981 -0.00182 3.13880 3.13786 -0.00471 -0.00042 -3.14146 -3.14010 0.00205 0.00521 -3.14083 -3.13474 0.00241 0.01003 3.14029 -3.09639 0.03387 -0.00798 3.13809 3.13460 -0.00251 -0.00686 3.14052 3.13417 -0.00163 0.00214 3.13797 -3.12819 0.00765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.009514 0.001980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.086616e-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 R30 R31 R32 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 4 5 6 4 5 17 18 19 20 21 7 22 23 8 10 9 11 12 14 13 24 15 25 13 26 27 16 28 16 29 30 1.5132 1.5135 1.4706 1.4806 1.4951 1.5127 1.0971 1.0975 1.0962 1.1126 1.1123 1.5118 1.1105 1.1139 1.4452 1.4001 1.4506 1.4355 1.4344 1.4345 1.4294 1.0967 1.3969 1.094 1.3945 1.0966 1.0952 1.3958 1.0967 1.4308 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 1 1 4 4 5 1 1 3 3 18 2 2 2 3 3 20 2 2 2 7 7 22 6 6 8 7 7 9 8 8 12 7 7 13 8 8 15 9 9 13 10 10 12 9 9 16 11 11 16 14 14 15 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 15 15 15 16 16 16 6 5 17 5 17 17 18 19 18 19 19 3 20 21 20 21 21 7 22 23 22 23 23 8 10 10 9 11 11 12 14 14 13 24 24 15 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 111.3619 114.4872 114.2318 121.2094 118.6034 115.4513 114.7105 114.8889 119.0568 119.5184 115.9632 106.8092 110.3467 111.1507 110.2345 110.2174 108.0948 109.7304 109.3357 108.7355 110.0288 111.0371 107.9304 121.0852 119.3722 119.5045 118.9836 122.5894 118.4267 119.5041 119.3288 121.167 121.4599 119.3816 119.1584 120.9354 118.9472 120.0873 120.5397 118.9126 120.5477 120.0005 119.5675 120.4315 120.8487 118.7112 120.4401 120.5221 120.0395 119.4352 119.9316 120.3398 119.7278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 5 5 17 17 1 1 1 4 4 4 17 17 17 2 2 22 22 23 23 6 6 10 10 6 6 8 8 7 7 11 11 7 7 9 9 8 8 14 14 8 8 12 12 7 7 24 24 8 8 25 25 9 9 26 26 9 9 28 28 11 11 29 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 3 20 21 7 22 23 18 19 18 19 2 20 21 2 20 21 2 20 21 8 10 8 10 8 10 9 11 9 11 13 24 13 24 12 14 12 14 15 25 15 25 13 26 13 26 16 28 16 28 12 27 12 27 16 29 16 29 10 27 10 27 15 30 15 30 14 30 14 -175.7379 -55.9116 63.9998 -179.5772 59.6621 -57.9532 1.2367 154.1246 -153.2747 -0.3869 -164.1758 75.9257 -43.3166 -95.1854 144.9161 25.6737 60.0799 -59.8187 -179.061 66.7308 -115.5237 -172.9285 4.8169 -53.5036 124.2419 176.7543 -3.019 -0.9882 179.2384 -177.3425 2.5566 0.439 -179.6619 0.8249 -179.0743 -179.3922 0.7086 178.7944 -3.1999 -0.9801 177.0256 -0.1021 179.8419 179.7952 -0.2608 -0.0345 -179.9997 -179.932 0.1029 0.2978 -179.9555 -179.6016 0.1451 0.5708 179.9171 -177.4123 1.934 -0.4635 179.7921 179.5935 -0.151 -0.393 179.9394 179.5715 -0.0961 0.1296 179.7993 -179.2206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,12,10,11,6,5,4,9,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3/rA:30OOCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s8;s7;s8;s9;s10s12;s9;s11;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.462346 0.000000 1.420266 2.390366 0.000000 1.433386 3.011174 1.484654 0.000000 2.441272 1.421422 1.513822 2.586525 0.000000 4.629639 1.420626 3.676022 4.340788 2.350074 0.000000 5.741981 2.346320 4.730279 5.137526 3.640587 1.497608 0.000000 6.267772 3.213498 5.465219 5.527201 4.492786 2.538869 1.404493 0.000000 7.508718 4.436347 6.655615 6.625312 5.791845 3.824367 2.432845 1.415148 0.000000 6.589182 3.146493 5.391491 5.943287 4.411682 2.471154 1.395334 2.433009 2.808579 0.000000 5.907401 3.457981 5.408108 5.257767 4.476446 2.932270 2.450189 1.404355 2.432791 3.724122 0.000000 8.164740 4.893029 7.128251 7.259118 6.291623 4.285303 2.788814 2.433032 1.404495 2.414071 3.712181 0.000000 7.761037 4.370599 6.577334 6.960636 5.710013 3.761899 2.414219 2.808806 2.432887 1.391742 4.213090 1.395213 0.000000 8.281750 5.512940 7.594831 7.344542 6.809345 4.971730 3.712166 2.432906 1.404440 4.212950 2.788697 2.450045 3.723935 0.000000 6.873320 4.765810 6.535581 6.148489 5.738884 4.327381 3.724007 2.432770 2.808514 4.865720 1.395167 4.212940 5.060811 2.414043 0.000000 8.003503 5.649197 7.543489 7.136398 6.787848 5.174135 4.213046 2.808626 2.432812 5.060826 2.414111 3.723908 4.865644 1.395159 1.391792 0.000000 2.168908 2.958449 1.079522 2.224632 2.199257 4.224789 5.208578 6.095891 7.200716 5.619133 6.230737 7.488808 6.784241 8.232376 7.402271 8.321150 0.000000 2.157733 2.856789 2.224985 1.082227 2.782083 4.034622 4.675498 4.820441 5.901269 5.641060 4.388193 6.685728 6.574295 6.487909 5.162313 6.168164 3.116647 0.000000 2.157264 3.827663 2.212883 1.082353 3.520326 5.215287 5.862804 6.227075 7.193012 6.533326 6.040672 7.740870 7.445639 7.876262 6.847502 7.722486 2.529283 1.822275 0.000000 3.116069 2.069896 2.138712 3.489267 1.095852 2.615115 3.975842 5.048761 6.316362 4.507906 5.203763 6.648278 5.872914 7.447765 6.534799 7.541398 2.379586 3.838613 4.319707 0.000000 2.466311 2.065190 2.160584 2.880994 1.096873 2.594819 3.960470 4.595482 5.979244 4.960705 4.270706 6.672575 6.245060 6.861133 5.447736 6.638486 3.044390 2.852403 3.937062 1.781145 0.000000 5.045577 2.061432 3.995030 4.950853 2.609766 1.098200 2.136228 3.389079 4.538087 2.578630 3.931416 4.744921 3.950634 5.779753 5.317790 6.102266 4.340581 4.838207 5.802485 2.392072 2.971285 0.000000 4.671229 2.089906 4.008228 4.565433 2.602305 1.094407 2.176287 2.754851 4.135894 3.351182 2.663566 4.846700 4.537555 5.084098 3.989011 5.027139 4.733156 4.138438 5.549286 2.950244 2.363630 1.748711 0.000000 6.543493 3.231476 5.248426 6.031556 4.287484 2.670786 2.165124 3.422535 3.895497 1.087029 4.611706 3.392678 2.141655 5.299907 5.840091 6.124655 5.299226 5.918699 6.598493 4.136832 4.969783 2.360708 3.648725 0.000000 5.108473 3.045564 4.757388 4.655908 3.780745 2.619850 2.738805 2.190516 3.436749 4.127716 1.085614 4.617495 4.892338 3.872789 2.116932 3.373254 5.667322 3.814100 5.549676 4.546498 3.380320 3.626218 2.061873 4.839176 0.000000 9.168457 5.945196 8.130892 8.198514 7.352818 5.372679 3.876651 3.425637 2.170082 3.391336 4.598683 1.088025 2.142958 2.702485 4.863576 4.092080 8.457901 7.609673 8.610446 7.709709 7.747386 5.803950 5.921026 4.276182 5.572175 0.000000 8.518496 5.169832 7.257471 7.720106 6.452887 4.622280 3.398728 3.894893 3.414918 2.151497 5.299167 2.153786 1.086088 4.600856 6.120058 5.831398 7.327014 7.428075 8.130545 6.496695 7.081643 4.630030 5.463626 2.462549 5.963725 2.461191 0.000000 9.274837 6.474696 8.550706 8.275709 7.808888 5.945063 4.598690 3.425558 2.170034 4.863558 3.876580 2.702424 4.092070 1.088070 3.391378 2.142966 9.135271 7.433065 8.734711 8.421916 7.913525 6.692474 6.120649 5.931855 4.960212 2.497673 4.786205 0.000000 6.921776 5.301356 6.804911 6.296496 6.075930 4.954084 4.601425 3.415112 3.894626 5.831902 2.154246 5.299045 6.120275 3.398258 1.086119 2.151058 7.754575 5.262001 7.014285 6.929065 5.617105 5.957036 4.436965 6.757132 2.424295 5.933852 7.187510 4.284582 0.000000 8.823983 6.670048 8.460833 7.939383 7.766336 6.233989 5.299091 3.894680 3.414857 6.120063 3.398542 4.600856 5.831418 2.153787 2.151462 1.086055 9.266761 6.928150 8.480942 8.557960 7.561497 7.171301 6.028532 7.191341 4.260950 4.786277 6.746438 2.461289 2.477624 0.000000 0.9258004 0.2921442 0.2429342 -9.94117 -9.91059 -9.91014 -9.90852 -9.90247 -9.90245 -9.90222 -9.90193 -9.90191 -9.90126 -9.90118 -1.01498 -0.96193 -0.80976 -0.75697 -0.72416 -0.68431 -0.68183 -0.65288 -0.60624 -0.59776 -0.57079 -0.55769 -0.54070 -0.52792 -0.47157 -0.46998 -0.45792 -0.45158 -0.44937 -0.43019 -0.41977 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2.494844 1.450578 0.000000 7.186928 3.489596 5.789770 6.820846 4.738735 2.514386 1.400052 2.457958 2.838095 0.000000 6.170550 3.142899 5.000477 5.179057 4.273478 3.000859 2.526641 1.435504 2.479385 3.788200 0.000000 8.827404 5.103452 7.386280 8.102783 6.529931 4.367832 2.857379 2.492235 1.434427 2.445623 3.791010 0.000000 8.452594 4.717774 7.010486 7.949313 6.061224 3.843167 2.468244 2.858064 2.456623 1.429401 4.292758 1.394483 0.000000 8.802235 5.465480 7.491372 7.750150 6.825899 5.064072 3.803468 2.490091 1.434523 4.272531 2.836652 2.499064 3.771380 0.000000 7.124911 4.442428 6.047828 5.956598 5.502535 4.396964 3.798958 2.464484 2.845267 4.922072 1.396898 4.279658 5.125136 2.447058 0.000000 8.406663 5.463905 7.232290 7.230143 6.678468 5.268841 4.306181 2.861520 2.461581 5.122296 2.455303 3.775049 4.918165 1.395756 1.430766 0.000000 2.203677 2.716099 1.097075 2.238190 2.217702 4.087118 5.010198 5.604487 6.806486 5.769784 5.447406 7.373781 6.925632 7.678112 6.499472 7.553323 0.000000 2.209936 3.489214 2.243570 1.097451 2.831884 4.645945 5.628221 5.649421 6.967678 6.877791 4.740322 8.018214 7.981034 7.424400 5.408312 6.763045 3.165152 0.000000 2.211103 4.109118 2.247709 1.096232 3.570987 5.530421 6.367262 6.442838 7.631677 7.449784 5.719741 8.561296 8.482111 8.100116 6.346892 7.543388 2.560481 1.859975 0.000000 2.943027 2.130318 2.165738 3.471417 1.112622 2.668588 4.074380 5.058314 6.411324 4.789348 5.092077 6.868041 6.185822 7.502439 6.398673 7.503029 2.577478 3.799587 4.386862 0.000000 2.695646 2.140141 2.165292 2.730824 1.112320 2.745399 4.124478 4.666787 6.114410 5.238596 4.221207 6.908289 6.547354 6.954836 5.365943 6.650652 3.122269 2.533202 3.803357 1.801098 0.000000 5.179917 2.124646 4.033987 5.217773 2.684584 1.110526 2.160776 3.484842 4.651093 2.586667 4.088379 4.839345 4.013087 5.935680 5.481243 6.278917 4.264624 5.297366 6.074660 2.433367 3.116889 0.000000 5.069470 2.119522 4.064703 4.803807 2.662931 1.113932 2.176135 2.854165 4.214519 3.278533 2.920531 4.869505 4.505835 5.226055 4.238059 5.240520 4.658109 4.512513 5.732233 2.980984 2.493576 1.798831 0.000000 7.148895 3.690468 5.810938 7.008783 4.719742 2.704435 2.160920 3.452648 3.934706 1.096709 4.681850 3.430704 2.184844 5.369172 5.904125 6.196057 5.722190 7.167320 7.680649 4.515188 5.300581 2.304201 3.529320 0.000000 5.194847 2.528737 4.137206 4.251971 3.401638 2.632331 2.756375 2.185808 3.469137 4.145693 1.094013 4.672086 4.938311 3.930023 2.163434 3.447567 4.735522 3.744251 4.900223 4.299443 3.214747 3.733431 2.386870 4.859001 0.000000 9.869863 6.171167 8.417704 9.095513 7.609361 5.464289 3.953990 3.480828 2.186597 3.445717 4.663337 1.096626 2.168328 2.720225 4.909415 4.110987 8.364654 9.007118 9.497608 7.953119 7.989894 5.912802 5.942813 4.342061 5.621349 0.000000 9.260232 5.591202 7.817474 8.847540 6.876129 4.701909 3.449918 3.953149 3.453086 2.188098 5.387965 2.165945 1.095243 4.661901 6.195815 5.895397 7.643587 8.946608 9.367627 6.872561 7.422898 4.669842 5.402388 2.504199 6.015888 2.506600 0.000000 9.847842 6.470842 8.509509 8.786132 7.862341 6.029553 4.676384 3.478029 2.184568 4.901407 3.933371 2.716765 4.105791 1.096749 3.446775 2.168434 8.632220 8.487926 9.088640 8.501827 8.029400 6.830465 6.234563 5.978703 5.026641 2.475926 4.812277 0.000000 7.055235 4.905519 6.157778 5.804221 5.751782 5.036317 4.687774 3.457275 3.940995 5.902187 2.164415 5.375397 6.197392 3.433445 1.095812 2.188355 6.713110 5.120544 6.143133 6.733415 5.471151 6.142018 4.740583 6.835642 2.494114 5.986399 7.275224 4.345147 0.000000 9.206810 6.468276 8.097392 7.951034 7.631573 6.336117 5.401748 3.957029 3.456549 6.192322 3.441511 4.662838 5.893635 2.166405 2.191353 1.095591 8.432597 7.430088 8.184108 8.502575 7.552424 7.360189 6.255595 7.273296 4.344402 4.813968 6.820716 2.504823 2.512585 0.000000 0.9348818 0.2742361 0.2219096 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= 183 183 183 183 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6976 LenP2D= 23191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.35D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.137170270349 -691.213456177013 -0.076285906664 -691.328469064816 -0.115012887803 -691.335855030684 -0.007385965868 -691.340768292323 -0.004913261639 -691.340878330254 -0.000110037931 -691.340889694990 -0.000011364736 -691.340892110258 -0.000002415268 -691.340845141087 0.000046969171 -691.340845315494 -0.000000174407 -691.340845308946 0.000000006548 -691.340845477699 -0.000000168753 -691.340845490331 -0.000000012632 -691.340845490506 -0.000000000175 -691.340845490579 -0.000000000073 -691.340845490578 0.000000000001 -691.340845491 16 6.892064109778e+02 -3.646752018611e+03 1.248528563431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.38949211e-01 -4.24872482e-01 -1.01059792e-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 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 0.059287483 0.035356103 -0.023992414 -0.001359948 0.005378969 0.028355739 -0.034965236 -0.025924271 -0.010321038 -0.025109161 0.000224339 0.024243776 0.013345453 -0.002245290 0.003818638 -0.014997214 -0.010778589 -0.008388073 0.013539732 -0.023488702 -0.010457540 0.009728104 0.002666714 -0.005164947 -0.009840499 -0.001335510 0.005227642 0.013165587 0.004050583 -0.007878120 0.000900357 0.027471233 -0.004122573 -0.004147644 -0.021840210 0.005830310 -0.021917608 -0.002103051 0.012186687 -0.012025441 0.019920981 0.002406296 0.021385726 0.001272909 -0.010619235 -0.023332284 -0.004461368 0.011947734 0.010774136 -0.007341424 0.005189113 -0.007281676 0.005777355 -0.003548029 0.006061780 0.000882754 0.009112349 0.003483180 -0.009032131 -0.008520760 0.005250669 0.008214195 -0.005569565 0.000991033 -0.009414479 -0.005263954 0.000159810 0.010143720 -0.006461390 0.005478612 -0.002805461 -0.002412112 0.006025451 -0.003831864 -0.001956790 -0.005625780 0.001719210 0.002290359 -0.002268599 -0.005697121 0.002039695 -0.004505771 -0.003356269 0.002798937 0.002142021 0.005749988 -0.002032963 -0.004342270 0.004826688 0.001262223 0.059287483 0.013495116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.365053412548 -691.365065515114 -0.000012102566 -691.365064416454 0.000001098661 -691.365065789039 -0.000001372586 -691.365065808200 -0.000000019161 -691.365065813921 -0.000000005720 -691.365065814146 -0.000000000225 -691.365065814183 -0.000000000038 -691.365065814192 -0.000000000009 -691.365065814 9 6.879189545033e+02 -3.601131029683e+03 1.226536443272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776002 -18.770077 -9.958994 -9.953381 -9.953058 -9.950790 -9.918953 -9.918731 -9.918491 -9.910469 -9.909830 -9.909433 -9.908517 -9.907995 -9.907707 -9.904693 -0.963494 -0.936345 -0.797297 -0.749731 -0.718426 -0.680571 -0.673317 -0.656344 -0.609604 -0.598445 -0.562912 -0.556179 -0.537063 -0.523084 -0.466997 -0.459728 -0.456893 -0.444869 -0.439334 -0.426697 -0.415036 -0.395561 -0.388158 -0.376637 -0.372715 -0.359149 -0.353685 -0.345361 -0.343420 -0.334029 -0.325362 -0.299400 -0.295534 -0.291535 -0.278530 -0.271249 -0.255291 -0.224566 -0.217397 -0.212210 -0.197007 -0.074968 -0.043723 -0.017890 0.017793 0.032166 0.045554 0.077325 0.092529 0.099030 0.099907 0.107159 0.111901 0.118896 0.123543 0.130135 0.137564 0.139719 0.143723 0.149669 0.155536 0.162096 0.179170 0.184364 0.193858 0.201132 0.218422 0.222089 0.228893 0.239933 0.246502 0.261140 0.268031 0.272231 0.274841 0.287615 0.290200 0.298660 0.304907 0.315014 0.320874 0.323421 0.328144 0.339006 0.347736 0.352401 0.357855 0.363237 0.365019 0.372878 0.375385 0.380213 0.383760 0.391657 0.403186 0.405403 0.414977 0.416889 0.421411 0.429405 0.430728 0.435260 0.449896 0.461960 0.470057 0.500430 0.504312 0.533181 0.571704 0.572587 0.584841 0.594306 0.610313 0.630670 0.640215 0.657730 0.663180 0.709096 0.730111 0.773593 0.780194 0.785443 0.798676 0.829923 0.851490 0.863541 0.884418 0.900508 0.909258 0.915192 0.952493 0.954255 0.969405 0.984387 0.991659 1.009563 1.017460 1.029963 1.052529 1.085131 1.120665 1.123864 1.146123 1.167685 1.191145 1.196441 1.208687 1.248087 1.269635 1.284573 1.311099 1.387343 1.440330 1.469894 1.598942 1.753940 22.286294 22.411788 22.472847 22.539210 22.561367 22.570204 22.594130 22.611098 22.627286 22.669400 22.695091 22.721505 22.765746 22.793911 41.471292 41.524128 29.118830 29.118074 15.957043 15.958342 15.957846 15.957622 15.954009 15.953064 15.953743 15.954630 15.954606 15.955213 15.955489 15.955399 15.954793 15.954058 2.302345 2.478893 1.486904 1.515901 1.574959 1.700854 1.639937 1.724834 1.845272 1.655933 1.479296 1.499340 1.435730 1.410737 1.272059 1.133514 1.399770 1.209451 1.452551 1.346182 1.247981 1.300080 1.434166 1.255203 1.441296 1.297921 1.208562 1.126753 1.259754 1.736550 1.536124 1.524885 1.461020 1.171334 1.870988 1.892216 1.157734 1.199319 2.255209 2.155274 1.249885 1.420289 1.427471 1.558797 2.095443 1.984429 1.648856 1.226293 1.503648 1.277837 1.202007 1.452222 1.521996 1.465873 1.276563 1.171562 1.695651 1.282691 1.399879 1.254209 1.345309 1.403531 1.377013 1.451001 1.454113 1.367880 1.087686 0.956230 1.088622 1.231598 1.244480 1.337601 1.467552 1.336898 1.590685 1.689391 1.688190 1.412848 1.647238 1.523230 1.579189 1.939712 1.610830 1.535193 1.606904 1.540470 1.636107 1.727673 2.053494 1.922336 1.804037 1.414477 1.703979 1.590125 2.236899 1.934445 2.097533 1.856884 1.677959 1.938148 2.075337 2.283755 1.781599 1.968230 1.904714 2.054326 1.725259 2.006914 1.746914 2.437506 1.907344 2.268417 2.142709 2.660589 3.160025 2.506752 2.343712 2.922388 2.589045 2.050436 2.543491 2.557224 2.176268 2.483596 2.792038 2.783528 2.715706 2.850441 2.877897 2.770590 2.978028 2.915405 2.933755 2.976427 2.938834 2.938051 2.760854 2.784880 2.873345 2.740054 2.677896 2.656279 2.669343 2.574607 2.681234 2.927291 3.033703 2.946956 2.755740 2.818951 2.818897 2.920557 2.870477 2.896018 5.068599 5.079956 57.409507 57.413361 57.406538 57.396021 57.405707 57.399722 57.382252 57.410101 57.392163 57.400363 57.403621 57.397802 57.390004 57.377478 105.849833 105.846956 6.879189545033D+02 PT2212.900S 2017-07-30T17:15:53.000+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 29 30 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 -0.259500 -0.242888 -0.064191 -0.362317 -0.275922 -0.463485 0.392712 0.176216 0.422128 -0.421403 -0.377119 -0.455473 -0.253756 -0.445087 -0.278423 -0.245481 0.243062 0.232648 0.218618 0.193038 0.205517 0.204325 0.196345 0.241787 0.235696 0.242430 0.232494 0.241086 0.233149 0.233793 0.00000 -9.95079 -9.91895 -9.91873 -9.91849 -9.91047 -9.90983 -9.90943 -9.90852 -9.90800 -9.90771 -9.90469 -0.96349 -0.93635 -0.79730 -0.74973 -0.71843 -0.68057 -0.67332 -0.65634 -0.60960 -0.59845 -0.56291 -0.55618 -0.53706 -0.52308 -0.46700 -0.45973 -0.45689 -0.44487 -0.43933 -0.42670 -0.41504 -0.39556 -0.38816 -0.37664 -0.37271 -0.35915 -0.35368 -0.34536 -0.34342 -0.33403 -0.32536 -0.29940 -0.29553 -0.29153 -0.27853 -0.27125 -0.25529 -0.22457 -0.21740 -0.21221 -0.19701 -0.07497 -0.04372 -0.01789 0.01779 0.03217 0.04555 0.07732 0.09253 0.09903 0.09991 0.10716 0.11190 0.11890 0.12354 0.13013 0.13756 0.13972 0.14372 0.14967 0.15554 0.16210 0.17917 0.18436 0.19386 0.20113 0.21842 0.22209 0.22889 0.23993 0.24650 0.26114 0.26803 0.27223 0.27484 0.28762 0.29020 0.29866 0.30491 0.31501 0.32087 0.32342 0.32814 0.33901 0.34774 0.35240 0.35786 0.36324 0.36502 0.37288 0.37538 0.38021 0.38376 0.39166 0.40319 0.40540 0.41498 0.41689 0.42141 0.42941 0.43073 0.43526 0.44990 0.46196 0.47006 0.50043 0.50431 0.53318 0.57170 0.57259 0.58484 0.59431 0.61031 0.63067 0.64021 0.65773 0.66318 0.70910 0.73011 0.77359 0.78019 0.78544 0.79868 0.82992 0.85149 0.86354 0.88442 0.90051 0.90926 0.91519 0.95249 0.95426 0.96941 0.98439 0.99166 1.00956 1.01746 1.02996 1.05253 1.08513 1.12067 1.12386 1.14612 1.16768 1.19115 1.19644 1.20869 1.24809 1.26963 1.28457 1.31110 1.38734 1.44033 1.46989 1.59894 1.75394 22.28629 22.41179 22.47285 22.53921 22.56137 22.57020 22.59413 22.61110 22.62729 22.66940 22.69509 22.72151 22.76575 22.79391 41.47129 41.52413 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 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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 29 H 1S 2S 30 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 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 C 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 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|29 H 1S|2S|30 H 1S|2S 1.13277 0.85893 0.97987 0.96418 0.98810 1.01236 1.29724 0.31775 0.28544 0.46772 1.13244 0.85931 0.94668 0.92999 0.95775 1.30702 1.12980 0.19405 0.43513 0.38269 1.17443 0.81403 0.76636 0.52175 0.73800 0.90198 0.92035 0.05504 0.03741 0.10970 1.17442 0.81424 0.76713 0.59645 0.77775 0.87571 0.93857 0.11407 0.08199 0.20839 1.17441 0.81416 0.75009 0.61311 0.73225 0.96052 0.90022 0.02430 0.18305 0.11356 1.17438 0.81406 0.73814 0.70007 0.83531 0.92906 0.83379 0.07080 0.23048 0.12362 1.17436 0.81387 0.75553 0.39234 0.87966 0.92328 0.78909 -0.12237 -0.17591 0.15618 1.17435 0.81374 0.75162 0.50472 0.89474 0.92034 0.78882 -0.13610 -0.05488 0.17207 1.17436 0.81381 0.75575 0.43896 0.89766 0.92446 0.78366 -0.27360 -0.07376 0.15242 1.17440 0.81402 0.75315 0.56121 0.90308 0.93219 0.77422 0.16520 0.14908 0.24630 1.17437 0.81397 0.75319 0.56234 0.93225 0.91232 0.77029 0.17292 0.01877 0.24808 1.17439 0.81400 0.75368 0.56120 0.91883 0.91694 0.77522 0.19653 0.09385 0.24180 1.17440 0.81414 0.75358 0.52477 0.89522 0.94061 0.77432 0.03062 0.11708 0.21759 1.17438 0.81400 0.75238 0.55688 0.91519 0.91952 0.77742 0.18594 0.09505 0.24322 1.17441 0.81411 0.75374 0.53463 0.89564 0.93996 0.76966 0.02027 0.13512 0.22193 1.17441 0.81415 0.75429 0.53246 0.89867 0.93595 0.77091 0.04969 0.08684 0.22433 0.51531 0.23691 0.51346 0.27057 0.51365 0.26047 0.51282 0.28547 0.51219 0.29167 0.51609 0.27154 0.51291 0.28895 0.51657 0.25028 0.51591 0.22558 0.51570 0.24537 0.51605 0.25535 0.51590 0.24744 0.51623 0.25872 0.51611 0.25596 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 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 -0.304363 -0.274860 -0.039048 -0.348712 -0.265677 -0.449727 0.413976 0.170576 0.406281 -0.472840 -0.358506 -0.446437 -0.242324 -0.433975 -0.259469 -0.241701 0.247780 0.215968 0.225883 0.201712 0.196145 0.212368 0.198137 0.233147 0.258504 0.238930 0.228593 0.236666 0.225046 0.227925 0.00000 -7.76612700e-01 -4.19607726e-02 -1.97826922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9740 -0.1067 -0.5028 2.0398 -104.6232 -80.6963 -94.3743 -0.0333 -2.4677 2.5280 -11.3919 12.5350 -1.1431 -0.0333 -2.4677 2.5280 -195.7220 11.0283 -0.9676 -4.9677 -5.9376 35.2540 16.9643 4.5899 0.6276 6.9716 -5487.9505 -1279.0265 -284.4618 -210.1421 37.6109 -120.2675 -64.1505 65.3372 -77.6014 -904.6569 -793.2564 -304.1590 3.7838 0.6775 -40.0445 0 -691.3650658 4.509E-9 2.253E-5 -8.4696009,9.3194419,-0.849841,-0.0247753,-1.8346888,1.8795196 C01[X(C14H14O2)] -0.7766127 -0.0419608 -0.1978269 @ -0.000029204 -0.000001414 0.000009272 0.000029891 -0.000034061 0.000077155 -0.000009017 -0.000015381 -0.000011980 -0.000015639 0.000015891 0.000025258 0.000035203 0.000019174 -0.000025285 -0.000050892 -0.000004371 -0.000079727 0.000004580 0.000040191 0.000014019 -0.000013253 0.000012188 0.000018355 0.000005634 0.000007149 0.000000033 -0.000012753 -0.000016955 -0.000015333 0.000025390 -0.000058191 -0.000020767 -0.000013623 0.000038492 -0.000006403 0.000031634 -0.000007254 -0.000013984 -0.000007339 -0.000048110 0.000002015 -0.000052157 0.000022889 0.000023546 0.000052761 0.000025409 -0.000021803 0.000002962 0.000003105 0.000001917 0.000017160 -0.000009310 -0.000005032 0.000013911 -0.000015550 -0.000004357 -0.000006767 -0.000000060 0.000016118 -0.000000825 -0.000009391 -0.000000684 -0.000003740 0.000010590 0.000017595 0.000014970 -0.000004195 0.000002229 -0.000004672 0.000001592 0.000000880 -0.000012460 0.000013800 0.000008552 0.000004275 -0.000008377 -0.000004202 -0.000011557 0.000006700 -0.000006141 0.000003326 0.000018524 -0.000002631 0.000004989 -0.000000657 -0.000003644 -0.000002789 -0.000002417 0.000005033 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,12,10,11,6,5,4,9,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3/rA:30OOCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s8;s7;s8;s9;s10s12;s9;s11;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000149403 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,14,12,10,11,6,5,4,9,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3/rA:30OOCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s8;s7;s8;s9;s10s12;s9;s11;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32158.inp" -scrdir="/scratch/" chk=000149403-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 000149403 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000209 0.000055 0.114162 0.031590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.275585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.3105809459 188 440 188 57 57 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 30 30 30 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,12,10,11,6,5,4,9,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3/rA:30OOCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s8;s7;s8;s9;s10s12;s9;s11;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766780 0.000000 1.513237 2.395286 0.000000 1.513509 3.361689 1.495123 0.000000 2.544749 1.470555 1.512702 2.620594 0.000000 4.965792 1.480559 3.737608 4.701367 2.437364 0.000000 6.201106 2.447245 4.838528 5.697500 3.765934 1.511834 0.000000 6.690200 3.117169 5.355774 5.884172 4.476565 2.574928 1.445162 0.000000 8.053276 4.463080 6.674429 7.180094 5.874190 3.891511 2.494844 1.450578 0.000000 7.186927 3.489595 5.789769 6.820846 4.738734 2.514386 1.400052 2.457958 2.838095 0.000000 6.170549 3.142899 5.000477 5.179057 4.273477 3.000859 2.526641 1.435505 2.479386 3.788200 0.000000 8.827404 5.103452 7.386279 8.102783 6.529931 4.367832 2.857380 2.492235 1.434427 2.445624 3.791011 0.000000 8.452594 4.717773 7.010485 7.949312 6.061223 3.843166 2.468244 2.858064 2.456622 1.429400 4.292758 1.394484 0.000000 8.802235 5.465480 7.491372 7.750150 6.825898 5.064072 3.803469 2.490091 1.434524 4.272531 2.836652 2.499064 3.771381 0.000000 7.124911 4.442428 6.047827 5.956598 5.502534 4.396964 3.798957 2.464483 2.845267 4.922071 1.396897 4.279657 5.125135 2.447057 0.000000 8.406663 5.463905 7.232289 7.230142 6.678467 5.268841 4.306181 2.861520 2.461581 5.122296 2.455303 3.775049 4.918164 1.395755 1.430766 0.000000 2.203677 2.716099 1.097075 2.238190 2.217702 4.087118 5.010198 5.604488 6.806486 5.769784 5.447406 7.373782 6.925632 7.678112 6.499472 7.553323 0.000000 2.209936 3.489215 2.243570 1.097451 2.831884 4.645945 5.628221 5.649421 6.967678 6.877791 4.740321 8.018215 7.981034 7.424400 5.408312 6.763044 3.165152 0.000000 2.211104 4.109118 2.247709 1.096232 3.570987 5.530421 6.367261 6.442838 7.631676 7.449783 5.719741 8.561296 8.482110 8.100116 6.346892 7.543387 2.560481 1.859975 0.000000 2.943027 2.130318 2.165738 3.471417 1.112623 2.668588 4.074380 5.058314 6.411324 4.789347 5.092077 6.868041 6.185821 7.502439 6.398673 7.503029 2.577479 3.799588 4.386862 0.000000 2.695645 2.140141 2.165291 2.730825 1.112319 2.745399 4.124478 4.666787 6.114410 5.238595 4.221207 6.908290 6.547354 6.954837 5.365943 6.650652 3.122269 2.533202 3.803357 1.801098 0.000000 5.179917 2.124646 4.033987 5.217774 2.684585 1.110527 2.160776 3.484842 4.651092 2.586666 4.088379 4.839345 4.013086 5.935681 5.481243 6.278918 4.264625 5.297367 6.074661 2.433367 3.116889 0.000000 5.069470 2.119522 4.064703 4.803807 2.662931 1.113932 2.176134 2.854164 4.214518 3.278532 2.920530 4.869504 4.505834 5.226055 4.238059 5.240519 4.658110 4.512513 5.732233 2.980984 2.493577 1.798831 0.000000 7.148895 3.690468 5.810938 7.008784 4.719742 2.704435 2.160920 3.452649 3.934706 1.096709 4.681850 3.430704 2.184844 5.369173 5.904125 6.196057 5.722190 7.167321 7.680649 4.515187 5.300581 2.304200 3.529320 0.000000 5.194846 2.528737 4.137205 4.251971 3.401637 2.632330 2.756375 2.185808 3.469138 4.145693 1.094013 4.672086 4.938311 3.930023 2.163433 3.447567 4.735522 3.744251 4.900222 4.299443 3.214747 3.733432 2.386870 4.859002 0.000000 9.869863 6.171167 8.417703 9.095514 7.609361 5.464289 3.953990 3.480829 2.186597 3.445718 4.663337 1.096626 2.168328 2.720226 4.909415 4.110987 8.364655 9.007118 9.497608 7.953119 7.989894 5.912803 5.942813 4.342062 5.621350 0.000000 9.260232 5.591201 7.817474 8.847540 6.876129 4.701909 3.449919 3.953149 3.453085 2.188098 5.387965 2.165945 1.095243 4.661901 6.195815 5.895397 7.643587 8.946608 9.367627 6.872561 7.422898 4.669842 5.402388 2.504199 6.015888 2.506600 0.000000 9.847843 6.470843 8.509509 8.786132 7.862341 6.029553 4.676385 3.478030 2.184569 4.901408 3.933372 2.716765 4.105791 1.096749 3.446775 2.168434 8.632220 8.487926 9.088640 8.501827 8.029401 6.830465 6.234563 5.978704 5.026641 2.475927 4.812277 0.000000 7.055235 4.905519 6.157778 5.804222 5.751781 5.036316 4.687773 3.457274 3.940995 5.902187 2.164414 5.375397 6.197391 3.433444 1.095812 2.188355 6.713109 5.120544 6.143133 6.733415 5.471151 6.142018 4.740583 6.835642 2.494113 5.986399 7.275223 4.345148 0.000000 9.206810 6.468276 8.097392 7.951033 7.631572 6.336116 5.401747 3.957029 3.456549 6.192321 3.441511 4.662837 5.893635 2.166404 2.191353 1.095591 8.432596 7.430087 8.184108 8.502575 7.552424 7.360189 6.255594 7.273296 4.344402 4.813968 6.820715 2.504823 2.512584 0.000000 C14H14O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,12,10,11,6,5,4,9,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3/rA:30OOCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s8;s7;s8;s9;s10s12;s9;s11;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9348818 0.2742362 0.2219096 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= 7750 NPrTT= 39718 LenC2= 6976 LenP2D= 23191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.35D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.183652144629 -691.249503697457 -0.065851552828 -691.345863197143 -0.096359499686 -691.231423135566 0.114440061577 -691.352791256584 -0.121368121018 -691.364868635328 -0.012077378744 -691.364901619806 -0.000032984478 -691.364905123978 -0.000003504172 -691.365016788862 -0.000111664884 -691.365016501040 0.000000287821 -691.365017098735 -0.000000597695 -691.365017155014 -0.000000056279 -691.365017178040 -0.000000023026 -691.365017178625 -0.000000000585 -691.365017178688 -0.000000000063 -691.365017178700 -0.000000000012 -691.365017179 16 6.879192477840e+02 -3.601131637038e+03 1.226536791130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 4.99D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 1.10D+02 1.89D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 5.69D-01 7.61D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 1.76D-04 1.24D-03. 58 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 3.88D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 2.55D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 1.19D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 424 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.154 -0.662 197.311 -20.171 5.249 87.572 332.784 0.113 419.124 -61.634 19.005 147.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1639.200S 2017-07-30T17:23:13.000+02:00 -18.77599 -18.77009 -9.95899 -9.95338 -9.95306 -9.95079 -9.91894 -9.91872 -9.91848 -9.91046 -9.90983 -9.90943 -9.90851 -9.90799 -9.90770 -9.90469 -0.96349 -0.93635 -0.79729 -0.74972 -0.71842 -0.68057 -0.67331 -0.65634 -0.60960 -0.59844 -0.56291 -0.55618 -0.53706 -0.52308 -0.46699 -0.45972 -0.45689 -0.44486 -0.43934 -0.42670 -0.41503 -0.39556 -0.38816 -0.37664 -0.37271 -0.35915 -0.35368 -0.34536 -0.34342 -0.33403 -0.32536 -0.29940 -0.29553 -0.29153 -0.27853 -0.27125 -0.25529 -0.22456 -0.21739 -0.21222 -0.19701 -0.07496 -0.04372 -0.01789 0.01780 0.03217 0.04556 0.07731 0.09253 0.09903 0.09992 0.10717 0.11191 0.11890 0.12355 0.13014 0.13756 0.13972 0.14372 0.14968 0.15553 0.16211 0.17918 0.18436 0.19386 0.20114 0.21843 0.22210 0.22890 0.23994 0.24652 0.26118 0.26809 0.27222 0.27487 0.28762 0.29022 0.29868 0.30491 0.31506 0.32088 0.32344 0.32815 0.33903 0.34777 0.35242 0.35787 0.36326 0.36502 0.37290 0.37539 0.38022 0.38378 0.39167 0.40320 0.40545 0.41498 0.41689 0.42143 0.42940 0.43074 0.43527 0.44989 0.46196 0.47008 0.50044 0.50433 0.53320 0.57171 0.57263 0.58486 0.59431 0.61031 0.63067 0.64022 0.65774 0.66318 0.70909 0.73011 0.77359 0.78019 0.78545 0.79868 0.82992 0.85150 0.86355 0.88442 0.90051 0.90925 0.91520 0.95250 0.95426 0.96943 0.98441 0.99166 1.00957 1.01746 1.02997 1.05253 1.08513 1.12067 1.12389 1.14614 1.16771 1.19117 1.19652 1.20871 1.24811 1.26965 1.28460 1.31112 1.38735 1.44034 1.46988 1.59896 1.75395 22.28630 22.41180 22.47286 22.53922 22.56137 22.57021 22.59414 22.61111 22.62729 22.66941 22.69510 22.72151 22.76575 22.79392 41.47130 41.52412 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 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 -0.304385 -0.274853 -0.039052 -0.348711 -0.265547 -0.449770 0.413946 0.170651 0.406380 -0.472786 -0.358507 -0.446520 -0.242315 -0.434017 -0.259452 -0.241718 0.247751 0.215961 0.225898 0.201694 0.196101 0.212387 0.198124 0.233123 0.258462 0.238952 0.228577 0.236662 0.225034 0.227930 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 C C C C C C C C C C C C C C -0.304385 -0.274853 0.208699 0.093148 0.132248 -0.039260 0.413946 0.170651 0.406380 -0.239663 -0.100045 -0.207568 -0.013738 -0.197354 -0.034417 -0.013788 0.00000 7.74171077e-01 -2.75979591e-03 2.11353558e-01 1.86153838e+02 -6.61604111e-01 1.97311060e+02 -2.01709444e+01 5.24925922e+00 8.75715312e+01 -11.8722 -6.5204 -3.9681 -0.0006 0.0001 0.0005 21.4833 27.2674 51.0566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9238 27.2318 51.0076 80.4274 114.4889 134.8915 175.5306 185.3289 247.3503 269.3649 306.4257 395.3808 406.1119 421.0427 455.8396 473.0875 499.4913 514.1252 554.6595 605.8547 649.7684 709.5676 743.0559 746.1936 783.6611 790.6726 794.9189 811.8710 864.3591 876.2370 890.8176 907.2870 924.6600 959.0152 966.9140 977.4521 985.3397 992.9498 1019.2787 1024.4152 1027.7427 1062.3922 1082.3268 1097.9896 1110.5475 1139.0024 1150.6029 1173.9638 1182.3408 1196.6627 1202.0880 1237.8575 1238.6275 1254.1062 1279.1292 1324.7836 1376.1038 1381.4022 1408.4682 1420.8649 1422.8659 1443.2211 1457.8542 1471.4172 1480.1579 1486.3779 1518.2749 1591.5283 1601.5890 1635.4836 2916.3799 2929.9442 2975.6024 2981.0683 3067.7445 3115.8440 3120.2897 3121.2094 3128.7456 3133.0173 3152.3501 3157.1182 3166.7988 3176.8404 4.5279 3.3677 4.2590 3.6191 4.8661 3.7542 4.2305 5.0588 4.3483 2.8807 3.9359 2.5427 3.4160 3.3148 3.8480 3.2863 6.0881 4.6474 4.0990 4.2415 3.8510 4.2054 1.8477 2.8659 3.1251 2.8943 3.8864 1.5627 2.2055 2.8520 1.2707 2.6207 1.7648 1.3924 1.8376 1.9126 1.4047 1.3689 6.4920 2.1030 1.6888 2.5994 2.1402 1.3640 1.3280 1.5092 1.4147 1.1186 1.2261 1.1920 1.2227 1.7194 1.5029 1.6738 1.7432 1.2637 1.7984 1.8073 2.9557 3.6982 2.1580 2.4334 2.6489 1.1634 1.1681 1.0994 3.9380 7.3249 5.4414 6.6371 1.0592 1.0554 1.1011 1.1063 1.0532 1.0917 1.0864 1.0861 1.0915 1.0893 1.0952 1.0990 1.0990 1.1188 0.0012 0.0015 0.0065 0.0138 0.0376 0.0402 0.0768 0.1024 0.1567 0.1232 0.2177 0.2342 0.3319 0.3462 0.4711 0.4334 0.8949 0.7238 0.7430 0.9173 0.9580 1.2475 0.6011 0.9402 1.1308 1.0661 1.4469 0.6069 0.9708 1.2902 0.5941 1.2711 0.8890 0.7545 1.0122 1.0766 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