Gaussian 09 GINC-KIMIK2034 CBGUSER 000143853 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:13,11,5,12,10,9,6,8,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s6s7;s4;s8s9;s5;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2262.inp" -scrdir="/scratch/" chk=000143853.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143853 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 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 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 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 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 2 3 4 5 6 7 8 9 11 13 14 15 10 16 10 17 12 18 12 19 20 21 22 23 24 25 26 27 1.4044 1.4152 1.4044 1.4973 1.3953 1.4044 1.4044 1.3951 1.4975 1.5243 1.1028 1.0841 1.3918 1.0872 1.3953 1.0881 1.3952 1.088 1.3918 1.0871 1.0861 1.0833 1.0928 1.1011 1.0862 1.0939 1.0948 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 1 1 9 2 2 2 13 13 14 2 2 10 3 3 10 3 3 12 4 4 12 6 6 7 4 4 4 21 21 22 8 8 9 5 5 5 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 3 4 4 5 6 6 7 8 8 9 11 11 13 14 15 14 15 15 10 16 16 10 17 17 12 18 18 12 19 19 7 20 20 21 22 23 22 23 23 9 24 24 25 26 27 26 27 27 119.2709 121.4578 119.2712 124.3408 120.6859 114.9733 119.2793 119.2786 121.4421 120.6809 124.3166 115.0025 112.1443 107.2966 116.6027 104.8878 115.4839 98.3321 120.0431 121.4675 118.4887 120.6848 120.5345 118.7807 120.6822 120.5301 118.7877 120.0481 121.645 118.3068 120.036 120.0335 119.9304 115.4073 111.9053 109.0855 115.642 101.1099 101.9322 120.0389 119.9261 120.035 113.9025 110.3064 110.1068 108.9757 106.1214 107.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 5 5 1 1 8 8 1 1 7 7 1 1 11 11 1 1 1 9 9 9 2 2 2 14 14 14 15 15 15 2 2 16 16 3 3 17 17 3 3 18 18 4 4 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 6 5 6 7 8 7 8 9 11 9 11 13 14 15 13 14 15 10 16 10 16 10 17 10 17 12 18 12 18 12 19 12 19 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 7 20 7 20 6 20 6 20 9 24 9 24 8 24 8 24 179.9657 -0.0059 -0.0387 179.9897 -0.0149 -179.9947 179.9894 0.0096 -179.9947 0.0015 0.0009 179.9971 90.0215 -155.3172 -46.3092 -90.0055 24.6558 133.6639 0.0279 -179.6613 -179.9462 0.3645 0.0141 179.9958 179.9934 -0.0248 -0.0228 179.9851 179.9978 0.0057 0.0016 -179.8886 -179.995 0.1148 -61.294 73.7265 -174.2534 118.7024 -106.2771 5.743 -45.7236 -168.6279 73.3334 -161.8489 75.2467 -42.792 91.1243 -31.7801 -149.8188 -0.0288 -179.9297 179.6697 -0.2313 0.0078 179.9089 -179.9743 -0.0732 0.0254 179.9763 -179.9823 -0.0315 -0.0147 -179.9654 179.8792 -0.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5453 LenP2D= 19112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.11D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00234 0.00895 0.01603 0.01666 0.01980 0.02000 0.02065 0.02082 0.02090 0.02108 0.02158 0.02167 0.02170 0.02177 0.02179 0.02320 0.03224 0.05030 0.05352 0.05626 0.05694 0.06790 0.07403 0.09472 0.13523 0.15011 0.15963 0.15975 0.15998 0.15999 0.15999 0.16000 0.16041 0.16050 0.16112 0.16130 0.16346 0.21912 0.22059 0.22120 0.23228 0.23996 0.24248 0.24789 0.24864 0.30445 0.32630 0.32927 0.33391 0.33567 0.34040 0.34087 0.34302 0.34452 0.34606 0.35039 0.35062 0.35143 0.35165 0.35258 0.35312 0.35614 0.36187 0.39884 0.42047 0.42921 0.43575 0.45458 0.45653 0.45806 0.46292 0.46570 0.51388 0.66629 RFO step: Lambda=-8.86654183D-08. 1 2 0.00082860 0.00000039 0.00000048 0.00000036 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 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 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 2.75695 2.76672 2.75891 2.89091 2.65802 2.70852 2.70915 2.65643 2.88086 2.93625 2.09095 2.07782 2.68954 2.07332 2.62809 2.07217 2.62674 2.07201 2.69201 2.07218 2.06984 2.08471 2.08961 2.08546 2.06983 2.08810 2.08993 2.08826 2.04234 2.19939 2.04142 2.19315 2.08057 2.00665 2.11092 2.11124 2.06103 2.08186 2.18268 2.01772 1.95697 1.88623 1.96713 1.88523 1.91414 1.84895 2.14807 2.06300 2.07200 2.10636 2.06777 2.10904 2.10609 2.06766 2.10943 2.14654 2.06606 2.07047 2.07681 2.09501 2.11129 1.97738 1.95003 1.91170 1.87983 1.87228 1.86784 2.07786 2.11207 2.09313 1.94879 1.93531 1.92746 1.88887 1.87208 1.88904 -3.00324 0.05345 0.14658 -3.07992 -0.04238 3.10220 3.09175 -0.04686 -3.09747 0.09227 0.05235 -3.04110 1.41670 -2.79061 -0.75343 -1.64315 0.43273 2.46991 -0.02728 3.13090 3.03823 -0.08677 0.00294 -3.13500 -3.14155 0.00369 0.00830 -3.13424 -3.13039 0.01026 -0.02109 3.13689 3.07680 -0.04841 -1.05544 1.07166 3.13821 2.13272 -2.02336 0.04319 -1.03663 3.13864 1.04474 -3.11309 1.06218 -1.03172 1.16265 -0.94527 -3.03917 -0.01358 3.14028 3.11134 -0.01799 0.02562 -3.12835 -3.11971 0.00950 0.02526 -3.13387 -3.11537 0.00869 -0.01912 3.13981 3.10605 -0.01820 0.00000 -0.00009 -0.00006 -0.00001 -0.00006 0.00004 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00006 -0.00019 -0.00009 -0.00003 -0.00011 0.00001 0.00000 -0.00006 -0.00005 -0.00003 -0.00009 -0.00007 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 -0.00003 -0.00004 0.00003 -0.00011 -0.00003 0.00000 -0.00002 -0.00003 -0.00004 0.00007 -0.00003 -0.00013 0.00005 0.00007 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00009 -0.00021 0.00002 -0.00002 0.00001 -0.00006 0.00030 0.00001 -0.00003 0.00003 0.00000 -0.00010 0.00010 -0.00001 -0.00009 0.00010 0.00002 -0.00002 0.00000 -0.00006 -0.00005 0.00011 0.00003 -0.00003 0.00002 -0.00027 0.00015 0.00011 -0.00006 0.00010 -0.00005 -0.00022 0.00001 0.00000 0.00012 0.00000 0.00009 0.00030 0.00013 0.00034 0.00017 -0.00006 -0.00003 -0.00009 -0.00007 0.00005 0.00020 0.00009 0.00024 -0.00018 -0.00028 0.00009 -0.00001 -0.00011 0.00026 -0.00009 -0.00007 -0.00025 -0.00024 -0.00006 -0.00004 -0.00008 -0.00006 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00002 -0.00018 -0.00015 0.00059 0.00024 0.00036 0.00072 0.00037 0.00050 0.00029 0.00027 0.00015 0.00038 0.00037 0.00025 0.00006 0.00004 -0.00008 -0.00003 0.00008 -0.00004 0.00007 0.00011 -0.00001 0.00008 -0.00004 0.00004 -0.00004 0.00003 -0.00005 -0.00001 0.00006 -0.00004 0.00003 0.00006 -0.00010 -0.00008 -0.00001 -0.00006 0.00009 0.00003 0.00007 0.00002 0.00021 0.00006 0.00000 0.00010 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00005 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00006 0.00007 -0.00021 0.00004 0.00016 0.00001 0.00004 -0.00005 -0.00006 0.00013 -0.00006 -0.00014 0.00005 0.00003 0.00000 0.00022 -0.00015 -0.00005 0.00007 -0.00002 -0.00002 0.00000 0.00002 -0.00007 0.00003 0.00004 0.00001 0.00005 -0.00006 0.00002 -0.00004 0.00001 0.00019 -0.00006 -0.00001 0.00009 -0.00013 -0.00010 0.00002 0.00002 -0.00003 0.00002 0.00011 -0.00015 0.00006 -0.00004 0.00000 0.00036 0.00012 0.00028 0.00003 -0.00003 0.00001 0.00004 0.00008 -0.00003 -0.00011 -0.00011 -0.00019 -0.00069 -0.00074 -0.00088 -0.00045 -0.00050 -0.00065 -0.00012 0.00000 -0.00035 -0.00024 -0.00006 -0.00007 -0.00010 -0.00011 0.00001 0.00007 0.00005 0.00010 0.00004 -0.00005 0.00012 0.00004 0.00039 0.00060 0.00043 0.00031 0.00052 0.00035 0.00073 0.00056 0.00060 0.00076 0.00059 0.00062 0.00083 0.00066 0.00069 0.00003 0.00009 -0.00009 -0.00003 0.00006 0.00000 0.00007 0.00001 -0.00009 0.00001 -0.00014 -0.00005 0.00006 -0.00003 0.00015 0.00005 0.00000 -0.00029 -0.00017 -0.00004 -0.00018 0.00010 0.00003 0.00001 -0.00003 0.00018 -0.00004 -0.00008 0.00006 0.00000 -0.00007 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00006 0.00006 -0.00007 -0.00002 -0.00002 -0.00006 -0.00002 -0.00005 0.00001 0.00004 -0.00035 0.00009 0.00023 0.00004 0.00009 -0.00014 -0.00004 0.00018 -0.00015 -0.00036 0.00007 0.00001 0.00001 0.00016 0.00014 -0.00004 0.00004 0.00001 -0.00002 -0.00010 0.00011 -0.00008 -0.00006 0.00014 0.00003 0.00003 -0.00006 -0.00004 -0.00008 0.00012 0.00022 -0.00009 0.00001 -0.00018 0.00003 0.00001 -0.00004 0.00012 -0.00008 -0.00020 0.00012 -0.00015 0.00019 -0.00004 0.00008 0.00066 0.00024 0.00062 0.00020 -0.00008 -0.00003 -0.00005 0.00001 0.00002 0.00008 -0.00002 0.00004 -0.00087 -0.00102 -0.00080 -0.00046 -0.00061 -0.00039 -0.00020 -0.00008 -0.00061 -0.00048 -0.00012 -0.00011 -0.00018 -0.00016 0.00002 0.00008 0.00008 0.00014 -0.00001 -0.00007 -0.00006 -0.00012 0.00098 0.00084 0.00080 0.00104 0.00089 0.00085 0.00102 0.00084 0.00075 0.00114 0.00096 0.00087 0.00088 0.00070 0.00061 -0.00001 0.00017 -0.00013 0.00005 0.00017 -0.00001 0.00015 -0.00003 -0.00005 -0.00003 -0.00011 -0.00010 0.00005 0.00003 0.00011 0.00009 2.75695 2.76643 2.75874 2.89086 2.65785 2.70862 2.70918 2.65644 2.88082 2.93643 2.09092 2.07775 2.68960 2.07332 2.62802 2.07216 2.62673 2.07199 2.69198 2.07217 2.06982 2.08465 2.08967 2.08539 2.06981 2.08808 2.08987 2.08824 2.04229 2.19940 2.04146 2.19281 2.08065 2.00688 2.11096 2.11133 2.06089 2.08183 2.18287 2.01757 1.95661 1.88630 1.96714 1.88524 1.91430 1.84909 2.14803 2.06304 2.07200 2.10635 2.06767 2.10916 2.10601 2.06760 2.10958 2.14657 2.06609 2.07041 2.07678 2.09493 2.11141 1.97760 1.94994 1.91171 1.87965 1.87231 1.86785 2.07782 2.11219 2.09305 1.94859 1.93543 1.92732 1.88906 1.87204 1.88913 -3.00258 0.05369 0.14720 -3.07972 -0.04246 3.10217 3.09170 -0.04685 -3.09745 0.09236 0.05233 -3.04105 1.41583 -2.79163 -0.75422 -1.64360 0.43212 2.46953 -0.02749 3.13082 3.03762 -0.08726 0.00283 -3.13511 3.14146 0.00353 0.00832 -3.13416 -3.13032 0.01039 -0.02110 3.13682 3.07675 -0.04853 -1.05446 1.07250 3.13901 2.13376 -2.02247 0.04404 -1.03561 3.13947 1.04549 -3.11195 1.06313 -1.03085 1.16353 -0.94457 -3.03855 -0.01359 3.14045 3.11121 -0.01794 0.02579 -3.12837 -3.11955 0.00948 0.02521 -3.13390 -3.11548 0.00859 -0.01908 3.13984 3.10616 -0.01811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.003888 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.431098e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 2 3 4 5 6 7 8 9 11 13 14 15 10 16 10 17 12 18 12 19 20 21 22 23 24 25 26 27 1.4589 1.4641 1.46 1.5298 1.4066 1.4333 1.4336 1.4057 1.5245 1.5538 1.1065 1.0995 1.4232 1.0972 1.3907 1.0965 1.39 1.0965 1.4245 1.0966 1.0953 1.1032 1.1058 1.1036 1.0953 1.105 1.1059 1.1051 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 2 2 3 1 1 5 1 1 7 1 1 9 2 2 2 13 13 14 2 2 10 3 3 10 3 3 12 4 4 12 6 6 7 4 4 4 21 21 22 8 8 9 5 5 5 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 3 4 4 5 6 6 7 8 8 9 11 11 13 14 15 14 15 15 10 16 16 10 17 17 12 18 18 12 19 19 7 20 20 21 22 23 22 23 23 9 24 24 25 26 27 26 27 27 117.0174 126.016 116.9649 125.6583 119.2076 114.9725 120.9466 120.9651 118.0881 119.282 125.0584 115.607 112.1262 108.0728 112.7084 108.0159 109.6722 105.9371 123.0754 118.2012 118.7168 120.6858 118.4745 120.8394 120.6701 118.4682 120.8616 122.9878 118.3765 118.6293 118.9925 120.0354 120.9682 113.2957 111.7282 109.5321 107.7065 107.2737 107.0194 119.0525 121.0124 119.9274 111.6572 110.8848 110.4355 108.2243 107.262 108.2343 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 5 5 1 1 8 8 1 1 7 7 1 1 11 11 1 1 1 9 9 9 2 2 2 14 14 14 15 15 15 2 2 16 16 3 3 17 17 3 3 18 18 4 4 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 5 6 5 6 7 8 7 8 9 11 9 11 13 14 15 13 14 15 10 16 10 16 10 17 10 17 12 18 12 18 12 19 12 19 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 7 20 7 20 6 20 6 20 9 24 9 24 8 24 8 -172.0729 3.0623 8.3986 -176.4662 -2.428 177.743 177.1441 -2.6849 -177.472 5.2868 2.9993 -174.2419 81.1709 -159.8902 -43.1681 -94.1453 24.7935 141.5156 -1.5631 179.3875 174.0776 -4.9718 0.1687 -179.6222 180.0025 0.2116 0.4756 -179.5785 -179.3582 0.5877 -1.2081 179.7304 176.2878 -2.7737 -60.4725 61.4017 179.8063 122.1958 -115.9299 2.4747 -59.3946 179.8306 59.8591 -178.367 60.8582 -59.1133 66.6148 -54.1599 -174.1314 -0.7781 179.9245 178.2667 -1.0307 1.4679 -179.2415 -178.7461 0.5445 1.4472 -179.5576 -178.4974 0.4978 -1.0956 179.898 177.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:13,11,5,12,10,9,6,8,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s6s7;s4;s8s9;s5;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.404429 0.000000 1.415220 2.432874 0.000000 1.404439 2.450221 2.432887 0.000000 2.566514 1.497338 3.841223 2.982280 0.000000 2.432946 1.395265 2.808647 3.724132 2.439852 0.000000 2.432996 2.788770 1.404449 3.712207 4.282298 2.414136 0.000000 2.432935 3.712133 1.404389 2.788739 4.998900 4.212966 2.450006 0.000000 2.432772 3.723957 2.808487 1.395125 4.377405 4.865660 4.212867 2.414018 0.000000 2.808818 2.414229 2.432942 4.213184 3.739842 1.391841 1.395256 3.723960 5.060810 0.000000 2.566356 2.981845 3.841191 1.497470 2.714236 4.377110 4.998812 4.282436 2.440243 5.214708 0.000000 2.808642 4.212998 2.432776 2.414099 5.214857 5.060804 3.723861 1.395161 1.391760 4.865663 3.740104 0.000000 3.397445 2.507196 4.618710 3.631405 1.524268 3.267131 5.057562 5.698998 4.937403 4.506001 3.156569 5.831451 0.000000 3.394640 2.107163 4.513985 3.988096 1.102814 2.473171 4.678127 5.774796 5.374251 3.850050 3.730319 6.130972 2.098422 0.000000 2.903858 2.207067 4.258585 2.909644 1.084115 3.293468 4.898138 5.252237 4.240853 4.515487 2.270861 5.246682 2.218262 1.654692 0.000000 3.426097 2.170791 3.895530 4.617044 2.630354 1.087157 3.389107 5.299905 5.844215 2.136033 5.031070 6.126612 3.306515 2.227035 3.528486 0.000000 3.425658 3.876656 2.170058 4.598754 5.369161 3.391449 1.088074 2.702467 4.863542 2.143010 5.967224 4.092063 6.108419 5.731845 5.974229 4.271130 0.000000 3.425511 4.598584 2.169899 3.876556 5.967163 4.863523 2.702337 1.088005 3.391310 4.092030 5.369240 2.142943 6.659301 6.673743 6.273273 5.930201 2.497604 0.000000 3.427062 4.618592 3.895264 2.172469 5.033961 5.845545 5.299704 3.387654 1.087111 6.127197 2.634013 2.133943 5.483480 6.057292 4.733720 6.778276 5.929572 4.269154 0.000000 3.894948 3.398870 3.414922 5.299304 4.591621 2.151779 2.153755 4.600796 6.120053 1.086131 6.276491 5.831360 5.284351 4.509605 5.408406 2.454065 2.461073 4.786043 7.193484 0.000000 2.966036 3.059892 4.288738 2.192704 2.494502 4.393478 5.317230 4.870078 3.202629 5.361091 1.083293 4.437795 2.403133 3.527313 2.280873 4.909803 6.322122 5.943478 3.397226 6.378473 0.000000 2.997998 3.177353 4.286832 2.158185 2.686686 4.513194 5.347571 4.812371 3.093477 5.440801 1.092833 4.336292 3.470389 3.495274 1.866373 5.060905 6.335814 5.881976 3.252382 6.466061 1.841855 0.000000 3.442213 4.048588 4.557934 2.129096 3.788143 5.440615 5.829245 4.703469 2.460061 6.195105 1.101075 3.851009 4.056365 4.790443 3.266413 6.124177 6.725515 5.757061 2.173675 7.271186 1.686882 1.704178 0.000000 3.894862 5.299208 3.414824 3.398814 6.276753 6.120130 4.600743 2.153698 2.151797 5.831422 4.592030 1.086221 6.850463 7.204257 6.256702 7.193089 4.786090 2.461033 2.451003 6.746326 5.305211 5.180198 4.496725 0.000000 3.199083 2.719836 4.341872 3.255144 2.207057 3.609988 4.937709 5.251495 4.402640 4.637863 2.899849 5.278101 1.093868 3.037741 2.814298 3.893180 5.937155 6.205597 4.904778 5.486259 2.031457 3.539948 3.657068 6.237848 0.000000 4.284290 3.444396 5.588203 4.271116 2.163388 4.246327 6.101802 6.603721 5.540541 5.540150 3.426605 6.584633 1.094802 2.533413 2.433850 4.167083 7.165243 7.605352 5.921233 6.300668 2.567768 3.588891 4.174693 7.567315 1.781561 0.000000 3.947418 2.871396 4.975446 4.461585 2.162416 3.159449 5.130561 6.162917 5.756556 4.359559 4.193870 6.493005 1.096872 2.314852 3.060694 2.933570 6.126661 7.030043 6.396416 4.955939 3.463903 4.502530 5.115099 7.528104 1.750999 1.763368 0.000000 1.0994543 0.8809869 0.5143971 -9.89388 -9.89238 -9.89235 -9.89022 -9.89021 -9.88577 -9.88066 -9.87896 -0.80516 -0.75305 -0.72966 -0.68910 -0.67458 -0.65569 -0.61141 -0.57462 -0.55261 -0.54786 -0.50736 -0.45635 -0.44523 -0.44324 -0.41293 -0.40030 -0.38747 -0.37431 -0.36761 -0.36456 -0.35152 -0.34566 -0.33736 -0.33073 -0.32395 -0.30090 -0.29367 -0.28355 -0.27847 -0.26488 -0.24248 -0.22126 -0.17888 -0.06198 -0.02937 0.00323 0.05953 0.08618 0.10406 0.10662 0.11500 0.12532 0.13255 0.13512 0.13831 0.14139 0.14984 0.15384 0.15916 0.17850 0.18365 0.19573 0.20977 0.21309 0.21833 0.22478 0.23963 0.25225 0.25404 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.17423 0.81363 0.75348 0.43493 0.93352 0.93243 0.80068 -0.03270 -0.02994 0.20785 1.17434 0.81376 0.75844 0.37178 0.92040 0.92724 0.76100 -0.27442 -0.07085 0.18512 1.17427 0.81374 0.76010 0.37025 0.93721 0.93526 0.77873 -0.17743 -0.23828 0.19559 1.17433 0.81377 0.75820 0.36011 0.92878 0.91467 0.76367 -0.06527 -0.21463 0.19294 1.17417 0.81411 0.71945 0.71279 0.89945 0.92352 0.88728 0.15984 0.16496 0.15250 1.17434 0.81398 0.75253 0.53055 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1.2627 0.5577 -0.8256 0.4065 -1516.6476 -1234.9061 -173.8309 -41.8375 23.0763 -37.4949 8.2904 5.2258 3.4186 -453.6492 -321.4713 -264.5213 3.2501 7.4790 -1.0688 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 0 156.13909999999998 AuxInfo=1/0/N:13,11,5,12,10,9,6,8,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s6s7;s4;s8s9;s5;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458916 0.000000 1.464088 2.492505 0.000000 1.459951 2.600916 2.492686 0.000000 2.659107 1.529802 3.943690 3.214683 0.000000 2.471755 1.406565 2.812222 3.849474 2.477015 0.000000 2.521128 2.865238 1.433287 3.820602 4.382197 2.424560 0.000000 2.521646 3.820783 1.433620 2.865231 5.168693 4.244977 2.458553 0.000000 2.472872 3.849539 2.813269 1.405722 4.610923 4.938990 4.245555 2.425824 0.000000 2.896526 2.487782 2.454166 4.351679 3.826181 1.423241 1.390727 3.741197 5.124247 0.000000 2.648095 3.196173 3.936686 1.524483 3.068168 4.594074 5.159098 4.380885 2.480422 5.430151 0.000000 2.896589 4.351156 2.453644 2.487164 5.443175 5.123130 3.740310 1.390009 1.424550 4.905387 3.829222 0.000000 3.427450 2.558353 4.636152 3.790388 1.553799 3.361677 5.102170 5.749265 5.070584 4.597434 3.536850 5.931905 0.000000 3.503003 2.148219 4.631367 4.221950 1.106485 2.526384 4.789896 5.955574 5.613659 3.945928 4.064782 6.368144 2.168425 0.000000 2.923470 2.201812 4.337405 3.024908 1.099538 3.342475 5.004033 5.402998 4.408754 4.620135 2.437834 5.441896 2.184844 1.761084 0.000000 3.460137 2.154234 3.909250 4.745306 2.606899 1.097154 3.410772 5.341737 5.929686 2.174837 5.260271 6.200613 3.408572 2.201236 3.544480 0.000000 3.502139 3.961571 2.180680 4.672540 5.477458 3.429804 1.096547 2.648225 4.841675 2.167964 6.093016 4.036024 6.147080 5.861335 6.091161 4.329056 0.000000 3.502428 4.672669 2.180838 3.961462 6.100552 4.840881 2.648244 1.096460 3.431038 4.036829 5.476510 2.167479 6.670065 6.811697 6.411152 5.914883 2.363552 0.000000 3.461805 4.746341 3.909607 2.154916 5.280755 5.930196 5.341497 3.410401 1.096550 6.201379 2.618637 2.174554 5.641744 6.311787 4.905277 6.876232 5.914395 4.328364 0.000000 3.991515 3.467889 3.453960 5.446663 4.661524 2.187667 2.168290 4.625555 6.190352 1.095313 6.503029 5.874003 5.379408 4.582040 5.512479 2.498742 2.516478 4.730947 7.274322 0.000000 3.016257 3.213171 4.390435 2.207095 2.699463 4.597403 5.494410 4.988805 3.255545 5.588838 1.103181 4.546559 2.735711 3.719855 2.172037 5.120366 6.481916 6.074675 3.408620 6.625201 0.000000 2.999110 3.264289 4.315658 2.189728 2.970118 4.594578 5.408617 4.894560 3.203052 5.527287 1.105772 4.466232 3.803148 3.766935 2.078919 5.146947 6.375553 5.965372 3.364496 6.553583 1.783749 0.000000 3.529869 4.264081 4.646385 2.160298 4.150012 5.651961 5.974085 4.790589 2.511817 6.396521 1.103576 3.935085 4.471084 5.139342 3.460410 6.354289 6.824763 5.859612 2.166221 7.483336 1.777047 1.776222 0.000000 3.991574 5.446275 3.453883 3.466639 6.516205 6.189598 4.625352 2.168104 2.187680 5.874600 4.666443 1.095309 6.949598 7.455055 6.468823 7.274064 4.730972 2.516800 2.496500 6.790072 5.406788 5.321914 4.561266 0.000000 3.221992 2.832211 4.408004 3.285652 2.214163 3.839065 5.104333 5.310925 4.409588 4.888319 3.058049 5.314244 1.104974 3.103185 2.592219 4.146411 6.099071 6.261663 4.891435 5.771422 2.177719 3.626854 3.849483 6.262021 0.000000 4.413078 3.518015 5.692604 4.594888 2.205131 4.293381 6.174710 6.781637 5.877949 5.601397 4.010796 6.863572 1.105945 2.522161 2.502181 4.158283 7.230591 7.732441 6.316158 6.330309 3.078470 4.152664 4.844047 7.858255 1.791211 0.000000 3.803018 2.817137 4.759844 4.452642 2.198741 3.180693 4.955439 5.940892 5.665841 4.302295 4.477437 6.323875 1.105059 2.503525 3.100382 3.079263 5.935291 6.744397 6.346691 4.930663 3.737637 4.785764 5.424763 7.343487 1.779551 1.791393 0.000000 1.0393612 0.8326236 0.4935245 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5431 LenP2D= 18937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.20D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.809417378880 -502.906062837065 -0.096645458185 -503.060786330443 -0.154723493378 -503.056424238507 0.004362091937 -503.064381724518 -0.007957486011 -503.064918509517 -0.000536784999 -503.064936483877 -0.000017974360 -503.064941237961 -0.000004754083 -503.065062232442 -0.000120994481 -503.065062582652 -0.000000350210 -503.065062529895 0.000000052756 -503.065062699810 -0.000000169915 -503.065062707024 -0.000000007213 -503.065062707438 -0.000000000415 -503.065062707508 -0.000000000070 -503.065062707513 -0.000000000006 -503.065062708 16 5.013437538188e+02 -2.679584300432e+03 9.191109866020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44046455e-01 -2.59901023e-01 -3.20923095e-02 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 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 -0.005679470 -0.006077843 -0.000278130 -0.029087179 0.005253798 -0.010492357 0.007307922 0.009315529 0.001776774 0.013767852 -0.032354677 0.001654192 -0.027891530 0.011956131 -0.012756125 -0.003779749 -0.007098670 0.000119407 -0.010432458 0.021042350 0.000237569 0.023058063 -0.005146633 0.001999394 -0.005277745 -0.005440590 -0.001009973 0.016911462 0.018803146 0.004358842 0.022279622 -0.027632689 -0.002742659 0.014377630 0.022280432 0.002495128 -0.006364746 -0.006739160 0.006188253 -0.004748766 0.007810262 0.000054067 0.009907648 -0.008975903 0.003411684 -0.006159030 -0.003034577 -0.001723385 0.005635085 0.002847450 0.000595059 0.001396189 0.006220998 0.000636771 -0.001877726 -0.006503793 -0.000325060 -0.001896951 0.006484746 0.000062213 -0.015101141 0.003788596 -0.000555051 -0.011121527 0.000325299 -0.002368342 0.009217601 -0.001673140 0.000699894 0.006638941 -0.000353686 0.000723390 0.005506319 -0.002588012 0.003248011 -0.003701040 -0.007099565 0.001551028 -0.002885275 0.004590203 0.002439409 0.032354677 0.010344136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.090617218631 -503.090636145272 -0.000018926641 -503.090635835205 0.000000310067 -503.090636214796 -0.000000379591 -503.090636233766 -0.000000018970 -503.090636235018 -0.000000001252 -503.090636235286 -0.000000000267 -503.090636235286 -0.000000000001 -503.090636235289 -0.000000000003 -503.090636235 9 5.003287823230e+02 -2.644509021527e+03 9.021508070783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -9.916519 -9.915652 -9.912331 -9.911441 -9.900360 -9.900255 -9.898663 -9.898653 -9.897664 -9.897041 -9.896209 -9.890180 -9.884848 -0.789417 -0.745234 -0.719845 -0.686677 -0.665069 -0.650471 -0.610988 -0.568982 -0.549724 -0.541164 -0.501047 -0.456738 -0.439923 -0.438645 -0.410718 -0.392220 -0.380360 -0.372230 -0.364435 -0.363591 -0.347169 -0.344564 -0.336569 -0.328176 -0.322329 -0.307765 -0.297504 -0.281141 -0.280412 -0.277850 -0.239113 -0.216464 -0.183236 -0.063391 -0.037549 -0.003577 0.052927 0.083331 0.100132 0.104567 0.110686 0.122979 0.125554 0.128990 0.136943 0.140489 0.145174 0.148869 0.159961 0.169748 0.174086 0.176750 0.188427 0.196818 0.205692 0.215681 0.230197 0.242716 0.248619 0.255736 0.262559 0.272581 0.279170 0.285062 0.301789 0.311534 0.324282 0.327752 0.334006 0.344161 0.349443 0.355435 0.358840 0.369316 0.379273 0.380380 0.387756 0.392966 0.398575 0.401852 0.406640 0.427561 0.429972 0.434825 0.446404 0.454579 0.471263 0.484704 0.498033 0.512391 0.519361 0.535927 0.570151 0.573703 0.596707 0.610729 0.621806 0.638354 0.651319 0.663449 0.694625 0.740407 0.767201 0.804441 0.852928 0.867144 0.893074 0.918629 0.950685 0.962637 0.969002 0.999846 1.006280 1.015330 1.041875 1.073168 1.080120 1.102639 1.113644 1.130256 1.165408 1.178679 1.203247 1.216775 1.226543 1.250462 1.259703 1.294305 1.312115 1.421189 1.451374 1.477369 22.289280 22.496768 22.568779 22.595318 22.610520 22.621358 22.637623 22.664692 22.698500 22.701625 22.736488 22.783910 22.797334 15.954911 15.955638 15.955363 15.953832 15.954961 15.954989 15.953899 15.954376 15.954447 15.954342 15.957012 15.955355 15.957454 1.463795 1.493720 1.462300 1.496262 1.631777 1.493555 1.508501 1.460070 1.463564 1.382999 1.381825 1.363461 1.185642 1.172896 1.061658 1.139717 1.077042 1.211278 1.159992 1.271223 1.290643 1.203003 1.143317 1.092020 1.134970 1.235455 1.331875 1.340773 1.174548 1.360668 1.149836 1.167721 1.241706 1.400489 1.413444 1.443422 1.566677 1.086873 1.126896 1.035425 1.220039 1.385182 1.266755 1.209081 0.974722 1.133027 1.083823 1.172273 1.068772 1.188772 1.187442 1.049342 1.247055 1.306086 1.250191 1.214821 1.109239 1.080868 1.185740 1.145911 1.339184 1.286381 1.618423 1.233091 1.451604 1.337741 1.531447 1.980234 1.649253 1.676587 1.699595 1.379762 1.648008 1.660425 2.460960 1.977379 1.607056 1.608728 1.546757 2.288658 1.689147 1.828457 2.115258 1.744365 1.938251 2.043065 1.910226 2.287319 1.949809 1.813249 1.905552 1.769433 2.147731 2.008707 2.006298 2.062599 1.914882 2.743979 3.486795 2.816494 2.418789 2.524918 2.073631 2.076122 2.397736 2.380247 3.013132 2.929784 3.004278 3.021316 2.986648 2.980864 2.954055 2.944176 2.925643 2.606414 2.709313 2.633995 2.584692 2.660316 2.795328 2.619612 2.653906 2.850979 3.051154 2.798992 2.991438 2.664839 2.627639 2.748059 2.833118 2.929749 57.412439 57.405822 57.409505 57.403005 57.405920 57.410196 57.393107 57.395501 57.399752 57.395025 57.398342 57.391903 57.376065 5.003287823230D+02 PT1621.900S 2017-07-19T00:03:08.000+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 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 0.011880 0.433198 0.450558 0.373439 -0.608077 -0.464028 -0.467622 -0.467452 -0.463928 -0.253274 -0.916653 -0.243325 -0.723846 0.238064 0.253298 0.240392 0.240260 0.239582 0.237913 0.229299 0.268241 0.231342 0.247429 0.230460 0.227977 0.223541 0.231332 0.00000 -9.90026 -9.89866 -9.89865 -9.89766 -9.89704 -9.89621 -9.89018 -9.88485 -0.78942 -0.74523 -0.71985 -0.68668 -0.66507 -0.65047 -0.61099 -0.56898 -0.54972 -0.54116 -0.50105 -0.45674 -0.43992 -0.43864 -0.41072 -0.39222 -0.38036 -0.37223 -0.36443 -0.36359 -0.34717 -0.34456 -0.33657 -0.32818 -0.32233 -0.30776 -0.29750 -0.28114 -0.28041 -0.27785 -0.23911 -0.21646 -0.18324 -0.06339 -0.03755 -0.00358 0.05293 0.08333 0.10013 0.10457 0.11069 0.12298 0.12555 0.12899 0.13694 0.14049 0.14517 0.14887 0.15996 0.16975 0.17409 0.17675 0.18843 0.19682 0.20569 0.21568 0.23020 0.24272 0.24862 0.25574 0.26256 0.27258 0.27917 0.28506 0.30179 0.31153 0.32428 0.32775 0.33401 0.34416 0.34944 0.35543 0.35884 0.36932 0.37927 0.38038 0.38776 0.39297 0.39857 0.40185 0.40664 0.42756 0.42997 0.43482 0.44640 0.45458 0.47126 0.48470 0.49803 0.51239 0.51936 0.53593 0.57015 0.57370 0.59671 0.61073 0.62181 0.63835 0.65132 0.66345 0.69463 0.74041 0.76720 0.80444 0.85293 0.86714 0.89307 0.91863 0.95068 0.96264 0.96900 0.99985 1.00628 1.01533 1.04188 1.07317 1.08012 1.10264 1.11364 1.13026 1.16541 1.17868 1.20325 1.21677 1.22654 1.25046 1.25970 1.29430 1.31212 1.42119 1.45137 1.47737 22.28928 22.49677 22.56878 22.59532 22.61052 22.62136 22.63762 22.66469 22.69850 22.70162 22.73649 22.78391 22.79733 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 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 -9.91652 -9.91565 -9.91233 -9.91144 -9.90036 -9.90026 -9.89866 -9.89865 -9.89766 -9.89704 -9.89621 -9.89018 -9.88485 -0.78942 -0.74523 -0.71985 -0.68668 -0.66507 -0.65047 -0.61099 -0.56898 -0.54972 -0.54116 -0.50105 -0.45674 -0.43992 -0.43864 -0.41072 -0.39222 -0.38036 -0.37223 -0.36443 -0.36359 -0.34717 -0.34456 -0.33657 -0.32818 -0.32233 -0.30776 -0.29750 -0.28114 -0.28041 -0.27785 -0.23911 -0.21646 -0.18324 -0.06339 -0.03755 -0.00358 0.05293 0.08333 0.10013 0.10457 0.11069 0.12298 0.12555 0.12899 0.13694 0.14049 0.14517 0.14887 0.15996 0.16975 0.17409 0.17675 0.18843 0.19682 0.20569 0.21568 0.23020 0.24272 0.24862 0.25574 0.26256 0.27258 0.27917 0.28506 0.30179 0.31153 0.32428 0.32775 0.33401 0.34416 0.34944 0.35543 0.35884 0.36932 0.37927 0.38038 0.38776 0.39297 0.39857 0.40185 0.40664 0.42756 0.42997 0.43482 0.44640 0.45458 0.47126 0.48470 0.49803 0.51239 0.51936 0.53593 0.57015 0.57370 0.59671 0.61073 0.62181 0.63835 0.65132 0.66345 0.69463 0.74041 0.76720 0.80444 0.85293 0.86714 0.89307 0.91863 0.95068 0.96264 0.96900 0.99985 1.00628 1.01533 1.04188 1.07317 1.08012 1.10264 1.11364 1.13026 1.16541 1.17868 1.20325 1.21677 1.22654 1.25046 1.25970 1.29430 1.31212 1.42119 1.45137 1.47737 22.28928 22.49677 22.56878 22.59532 22.61052 22.62136 22.63762 22.66469 22.69850 22.70162 22.73649 22.78391 22.79733 0.59609 -0.06969 -0.01440 -0.01154 0.00033 0.00035 0.00013 0.00037 0.00019 0.00021 0.00013 0.00013 0.00000 -0.06302 -0.00042 -0.02147 0.01769 -0.06166 0.04243 0.02796 -0.02449 -0.04204 -0.00326 -0.01100 -0.00013 -0.00230 0.01902 -0.02614 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.17437 0.81375 0.74532 0.54382 0.90323 0.90094 0.78563 -0.08070 -0.07338 0.21616 1.17442 0.81384 0.75382 0.43429 0.89409 0.91589 0.75516 -0.25165 -0.07720 0.20093 1.17437 0.81381 0.75523 0.44583 0.91628 0.91514 0.76830 -0.15943 -0.24093 0.19916 1.17441 0.81384 0.75394 0.42192 0.91245 0.88933 0.76322 -0.07753 -0.20072 0.19512 1.17425 0.81417 0.71824 0.72870 0.88641 0.91264 0.87619 0.15961 0.17168 0.13233 1.17439 0.81401 0.75231 0.54936 0.92766 0.91621 0.76940 0.21815 0.04773 0.26524 1.17437 0.81400 0.75190 0.56519 0.93207 0.91744 0.76714 0.16265 0.11683 0.25106 1.17437 0.81400 0.75207 0.55912 0.91055 0.93917 0.76703 0.10023 0.18362 0.25039 1.17440 0.81401 0.75317 0.54418 0.91201 0.92706 0.77180 0.07759 0.20929 0.25668 1.17439 0.81412 0.75292 0.52949 0.92179 0.93341 0.75849 0.00824 0.12976 0.23917 1.17419 0.81424 0.72141 0.75687 0.93277 0.87764 0.91968 0.25036 0.18957 0.23062 1.17440 0.81412 0.75333 0.52889 0.93264 0.91927 0.76079 0.15081 -0.02084 0.24086 1.17428 0.81433 0.72674 0.68416 0.91602 0.91611 0.86345 0.22822 0.22866 0.13916 0.51584 0.26512 0.51897 0.24620 0.51721 0.25681 0.51662 0.24592 0.51665 0.24613 0.51769 0.25841 0.51654 0.25683 0.51203 0.24694 0.50988 0.25998 0.51352 0.25333 0.51644 0.25597 0.51159 0.26686 0.51143 0.27167 0.51039 0.26194 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 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 0.070865 0.386416 0.412240 0.354006 -0.574211 -0.434476 -0.452653 -0.450557 -0.440184 -0.261771 -0.867349 -0.254258 -0.691126 0.219039 0.234834 0.225974 0.237458 0.237220 0.223893 0.226624 0.241030 0.230137 0.233147 0.227587 0.221549 0.216892 0.227676 0.00000 -1.95517638e-01 -2.18872568e-01 -6.05714148e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4970 -0.5563 -0.0154 0.7461 -69.8704 -69.5626 -83.0283 0.2605 1.7016 1.3006 4.2834 4.5912 -8.8746 0.2605 1.7016 1.3006 26.4141 28.1136 -2.6864 10.7062 9.0193 2.5734 2.1245 1.8984 -1.2198 1.7117 -1582.3461 -1276.2621 -205.2545 -29.2001 24.0556 -32.8950 7.5029 -7.3951 5.9867 -470.5961 -337.4846 -279.7974 0.2691 5.2312 0.6334 0 -503.0906362 4.028E-9 3.332E-5 3.1845807,3.4134364,-6.5980172,0.1936705,1.2650969,0.9669586 C01 [X(C13H14)] -0.1955176 -0.2188726 -0.0060571 @ 0.000097089 -0.000002068 0.000025260 -0.000043477 0.000100790 0.000001020 -0.000070523 -0.000131796 -0.000010937 -0.000071246 0.000063137 -0.000027773 0.000037876 -0.000041801 -0.000060250 -0.000001195 -0.000077944 -0.000009425 -0.000035282 0.000053303 -0.000007692 0.000029070 0.000024396 -0.000001037 0.000010678 -0.000001399 -0.000002286 0.000050304 0.000021755 -0.000001688 0.000033516 -0.000004109 0.000059124 -0.000000896 0.000001747 0.000000093 -0.000030000 -0.000035460 0.000059966 -0.000000538 -0.000004869 0.000010623 -0.000003529 0.000019388 0.000009475 0.000001164 0.000000327 -0.000009006 0.000001574 -0.000010090 -0.000002227 -0.000015661 0.000003825 0.000000998 0.000006440 0.000007304 0.000009862 -0.000012466 -0.000011559 -0.000005463 -0.000000884 -0.000004010 -0.000019324 0.000003696 -0.000007852 -0.000009409 -0.000008030 0.000007380 0.000010374 -0.000005848 -0.000006445 -0.000003642 0.000010100 0.000017277 -0.000006648 0.000010193 0.000012328 0.000002045 0.000007875 0.000006445 -0.000012033 156.13909999999998 AuxInfo=1/0/N:13,11,5,12,10,9,6,8,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s6s7;s4;s8s9;s5;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000143853 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:13,11,5,12,10,9,6,8,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s6s7;s4;s8s9;s5;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28888.inp" -scrdir="/scratch/" chk=000143853-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 000143853 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 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 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 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 (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| 0.000181 0.000054 0.062468 0.015874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.656896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.9388089685 158 368 158 46 46 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 27 27 27 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 0 156.13909999999998 AuxInfo=1/0/N:13,11,5,12,10,9,6,8,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s6s7;s4;s8s9;s5;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458916 0.000000 1.464088 2.492504 0.000000 1.459951 2.600915 2.492685 0.000000 2.659106 1.529802 3.943690 3.214682 0.000000 2.471755 1.406565 2.812221 3.849474 2.477015 0.000000 2.521128 2.865237 1.433287 3.820601 4.382196 2.424560 0.000000 2.521646 3.820783 1.433620 2.865231 5.168693 4.244978 2.458554 0.000000 2.472872 3.849539 2.813269 1.405722 4.610923 4.938990 4.245555 2.425824 0.000000 2.896526 2.487781 2.454166 4.351678 3.826181 1.423241 1.390727 3.741197 5.124247 0.000000 2.648095 3.196173 3.936686 1.524484 3.068168 4.594075 5.159098 4.380885 2.480422 5.430151 0.000000 2.896589 4.351156 2.453644 2.487164 5.443175 5.123130 3.740310 1.390009 1.424550 4.905388 3.829222 0.000000 3.427450 2.558353 4.636152 3.790388 1.553799 3.361677 5.102169 5.749265 5.070584 4.597433 3.536851 5.931905 0.000000 3.503002 2.148219 4.631367 4.221950 1.106486 2.526384 4.789895 5.955575 5.613659 3.945927 4.064783 6.368144 2.168425 0.000000 2.923470 2.201813 4.337404 3.024908 1.099538 3.342476 5.004033 5.402998 4.408754 4.620134 2.437834 5.441896 2.184844 1.761084 0.000000 3.460137 2.154234 3.909250 4.745306 2.606899 1.097154 3.410772 5.341737 5.929687 2.174836 5.260271 6.200613 3.408571 2.201236 3.544480 0.000000 3.502139 3.961570 2.180681 4.672540 5.477457 3.429803 1.096547 2.648226 4.841676 2.167963 6.093016 4.036025 6.147080 5.861335 6.091161 4.329055 0.000000 3.502428 4.672668 2.180838 3.961461 6.100551 4.840881 2.648243 1.096460 3.431038 4.036829 5.476509 2.167479 6.670064 6.811697 6.411151 5.914883 2.363552 0.000000 3.461806 4.746342 3.909607 2.154917 5.280756 5.930196 5.341497 3.410401 1.096551 6.201380 2.618637 2.174554 5.641745 6.311787 4.905277 6.876233 5.914395 4.328364 0.000000 3.991516 3.467889 3.453961 5.446663 4.661524 2.187667 2.168290 4.625556 6.190353 1.095313 6.503030 5.874003 5.379408 4.582041 5.512479 2.498743 2.516477 4.730947 7.274323 0.000000 3.016257 3.213172 4.390435 2.207095 2.699463 4.597403 5.494410 4.988805 3.255545 5.588837 1.103182 4.546559 2.735711 3.719855 2.172036 5.120366 6.481916 6.074675 3.408621 6.625202 0.000000 2.999109 3.264289 4.315658 2.189728 2.970118 4.594579 5.408617 4.894560 3.203052 5.527287 1.105771 4.466232 3.803148 3.766935 2.078919 5.146947 6.375553 5.965371 3.364496 6.553584 1.783749 0.000000 3.529869 4.264082 4.646385 2.160299 4.150012 5.651962 5.974085 4.790589 2.511817 6.396521 1.103576 3.935085 4.471085 5.139342 3.460410 6.354290 6.824763 5.859612 2.166221 7.483337 1.777047 1.776222 0.000000 3.991574 5.446274 3.453882 3.466639 6.516204 6.189598 4.625352 2.168103 2.187680 5.874600 4.666443 1.095308 6.949598 7.455055 6.468823 7.274064 4.730971 2.516800 2.496500 6.790072 5.406788 5.321914 4.561266 0.000000 3.221992 2.832211 4.408004 3.285651 2.214163 3.839065 5.104332 5.310925 4.409588 4.888319 3.058049 5.314244 1.104974 3.103185 2.592219 4.146411 6.099070 6.261662 4.891435 5.771423 2.177718 3.626854 3.849483 6.262020 0.000000 4.413077 3.518015 5.692603 4.594888 2.205131 4.293380 6.174709 6.781637 5.877949 5.601396 4.010797 6.863572 1.105945 2.522161 2.502181 4.158282 7.230591 7.732440 6.316159 6.330309 3.078470 4.152664 4.844047 7.858255 1.791211 0.000000 3.803019 2.817138 4.759845 4.452642 2.198742 3.180693 4.955438 5.940893 5.665842 4.302295 4.477438 6.323876 1.105059 2.503525 3.100383 3.079263 5.935291 6.744397 6.346692 4.930663 3.737638 4.785765 5.424764 7.343487 1.779552 1.791393 0.000000 C13H14 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 0 156.13909999999998 AuxInfo=1/0/N:13,11,5,12,10,9,6,8,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s6s7;s4;s8s9;s5;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0393613 0.8326236 0.4935245 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= 5671 NPrTT= 28756 LenC2= 5431 LenP2D= 18937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.20D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.859090453000 -502.947581497587 -0.088491044588 -503.086482252570 -0.138900754983 -503.083142537984 0.003339714586 -503.090133351110 -0.006990813126 -503.090586012070 -0.000452660960 -503.090606161947 -0.000020149877 -503.090611223708 -0.000005061761 -503.090667974495 -0.000056750787 -503.090668083061 -0.000000108566 -503.090668113851 -0.000000030790 -503.090668167266 -0.000000053415 -503.090668171985 -0.000000004718 -503.090668172070 -0.000000000086 -503.090668172097 -0.000000000027 -503.090668172095 0.000000000002 -503.090668172 16 5.003287486158e+02 -2.644509098883e+03 9.021508731264e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913359. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.13D-15 1.19D-09 XBig12= 4.31D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.13D-15 1.19D-09 XBig12= 8.61D+01 1.72D+00. 81 vectors produced by pass 2 Test12= 6.13D-15 1.19D-09 XBig12= 4.33D-01 6.41D-02. 81 vectors produced by pass 3 Test12= 6.13D-15 1.19D-09 XBig12= 9.00D-05 7.79D-04. 46 vectors produced by pass 4 Test12= 6.13D-15 1.19D-09 XBig12= 1.33D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 6.13D-15 1.19D-09 XBig12= 1.04D-12 8.06D-08. 2 vectors produced by pass 6 Test12= 6.13D-15 1.19D-09 XBig12= 8.33D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.808 -10.540 170.463 9.884 1.310 72.924 358.559 -36.639 356.672 34.833 4.340 116.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1189.800S 2017-07-19T07:26:34.000+02:00 -9.91651 -9.91564 -9.91234 -9.91144 -9.90036 -9.90026 -9.89866 -9.89865 -9.89766 -9.89705 -9.89621 -9.89017 -9.88485 -0.78942 -0.74524 -0.71985 -0.68668 -0.66507 -0.65047 -0.61099 -0.56898 -0.54973 -0.54116 -0.50105 -0.45674 -0.43992 -0.43864 -0.41072 -0.39222 -0.38036 -0.37223 -0.36443 -0.36359 -0.34717 -0.34456 -0.33657 -0.32817 -0.32233 -0.30776 -0.29750 -0.28114 -0.28041 -0.27785 -0.23911 -0.21646 -0.18324 -0.06339 -0.03755 -0.00358 0.05293 0.08334 0.10014 0.10457 0.11069 0.12298 0.12555 0.12899 0.13694 0.14049 0.14518 0.14887 0.15996 0.16975 0.17409 0.17675 0.18843 0.19682 0.20569 0.21569 0.23021 0.24273 0.24862 0.25575 0.26256 0.27261 0.27918 0.28509 0.30179 0.31157 0.32430 0.32776 0.33405 0.34416 0.34944 0.35545 0.35883 0.36932 0.37927 0.38038 0.38778 0.39298 0.39860 0.40185 0.40665 0.42756 0.42998 0.43483 0.44641 0.45459 0.47127 0.48471 0.49804 0.51241 0.51935 0.53595 0.57015 0.57372 0.59670 0.61072 0.62181 0.63836 0.65132 0.66344 0.69462 0.74040 0.76718 0.80444 0.85293 0.86714 0.89308 0.91863 0.95068 0.96264 0.96901 0.99985 1.00630 1.01533 1.04188 1.07317 1.08012 1.10264 1.11364 1.13027 1.16539 1.17868 1.20326 1.21679 1.22655 1.25047 1.25972 1.29431 1.31212 1.42119 1.45138 1.47737 22.28928 22.49677 22.56878 22.59531 22.61052 22.62136 22.63762 22.66469 22.69850 22.70163 22.73649 22.78391 22.79734 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 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 0.071092 0.386019 0.412322 0.354121 -0.574203 -0.434448 -0.452689 -0.450708 -0.440235 -0.261756 -0.867327 -0.254242 -0.691032 0.219050 0.234836 0.225982 0.237490 0.237249 0.223909 0.226635 0.241024 0.230120 0.233139 0.227578 0.221535 0.216874 0.227669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.071092 0.386019 0.412322 0.354121 -0.120318 -0.208467 -0.215200 -0.213459 -0.216326 -0.035121 -0.163044 -0.026664 -0.024954 0.00000 -2.16697244e-01 -1.97910684e-01 -4.97369786e-03 1.76807595e+02 -1.05398784e+01 1.70463338e+02 9.88437985e+00 1.30964869e+00 7.29238894e+01 -0.0005 -0.0005 0.0002 2.6687 9.0628 14.3346 49.4869 119.6208 151.0334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.3658 119.6031 151.0304 172.9175 207.0418 238.8677 290.3924 310.1065 321.6589 352.3949 457.5808 475.3683 475.6642 496.2068 517.6890 548.9034 594.6835 609.6242 659.6328 764.4943 777.2220 783.6212 786.7346 796.5965 839.4130 899.9015 921.0954 923.1265 974.9878 976.1403 987.0481 1004.7066 1042.7012 1046.7379 1058.0158 1074.9017 1121.7793 1123.0108 1174.2310 1175.3412 1231.0026 1246.6234 1251.1414 1267.2068 1312.8951 1369.9887 1383.5459 1386.1305 1388.9412 1403.8623 1426.9218 1455.9072 1467.5292 1474.4326 1479.6407 1492.1226 1517.9819 1522.8827 1590.0952 1604.3305 1621.7110 2978.2400 2982.8063 3006.7781 3065.6849 3071.8184 3077.4737 3082.3352 3104.6886 3114.2495 3118.1859 3124.1983 3127.3767 3154.2089 3156.2138 3.2168 2.8530 2.8486 3.2808 1.1628 2.8829 1.1944 2.4092 3.1819 2.7300 4.0581 3.8707 3.8524 3.5048 3.4724 5.8311 3.7016 3.3599 3.0071 1.2274 3.0250 2.8620 2.1295 1.4587 2.1957 1.3451 2.4385 1.5187 1.3435 2.1213 1.3914 2.3829 1.8791 1.9248 2.0265 1.9525 1.9102 1.6512 1.2633 1.2135 1.4993 1.4985 1.7682 2.1604 1.5267 2.7311 2.6710 1.2907 3.8571 1.2636 1.9808 2.4524 1.0435 1.0870 1.0595 1.0547 1.3867 2.4741 6.4376 5.7452 6.1690 1.0351 1.0380 1.0706 1.0963 1.0978 1.0981 1.0989 1.0926 1.0869 1.0858 1.0908 1.0907 1.0998 1.0996 0.0046 0.0240 0.0383 0.0578 0.0294 0.0969 0.0593 0.1365 0.1940 0.1997 0.5006 0.5153 0.5136 0.5084 0.5483 1.0351 0.7713 0.7357 0.7709 0.4226 1.0766 1.0355 0.7766 0.5454 0.9115 0.6418 1.2190 0.7625 0.7525 1.1909 0.7987 1.4172 1.2037 1.2425 1.3365 1.3292 1.4163 1.2269 1.0263 0.9877 1.3386 1.3721 1.6307 2.0439 1.5504 3.0201 3.0124 1.4611 4.3841 1.4672 2.3762 3.0627 1.3241 1.3922 1.3666 1.3835 1.8827 3.3807 9.5900 8.7124 9.5590 5.4094 5.4410 5.7029 6.0704 6.1032 6.1275 6.1516 6.2052 6.2106 6.2204 6.2728 6.2853 6.4468 6.4539 0.0403 0.1495 0.3195 2.0697 0.1922 4.2557 1.1288 6.1650 0.9720 1.3721 0.0989 0.0260 0.0789 0.4184 0.5083 1.0114 1.1814 0.5884 0.4542 0.4141 1.8356 34.1193 43.8132 7.7528 47.8887 1.2722 8.6019 2.0504 0.1111 0.1256 2.6801 2.1065 5.9544 5.6589 13.3278 2.3588 7.6708 4.5686 0.7237 5.3120 0.1865 0.3662 3.2410 3.0842 0.7893 4.3023 5.3190 10.5317 4.9723 10.5828 2.5313 0.7236 16.6725 17.9118 7.2221 15.4082 8.3146 4.1239 17.1295 1.7747 1.1522 42.1969 29.3699 32.8759 19.2332 14.9614 53.5369 26.6922 27.9094 10.6023 3.6794 12.4797 29.1059 50.3879 24.0926 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 0.02 -0.01 0.02 0.02 -0.01 0.03 0.02 0.00 -0.02 0.03 -0.01 0.05 0.01 -0.01 -0.10 0.00 -0.02 0.09 0.00 0.00 0.04 0.04 0.02 -0.11 0.05 0.01 -0.04 -0.01 -0.01 0.12 0.01 -0.04 0.22 0.06 0.03 -0.15 -0.20 0.05 -0.15 0.09 -0.02 -0.24 0.09 -0.03 -0.04 0.00 -0.02 0.10 0.00 0.00 0.02 0.04 0.03 -0.16 0.05 0.01 -0.02 -0.02 -0.01 0.18 0.01 0.07 0.24 0.01 -0.18 0.21 0.00 -0.04 0.35 0.07 0.04 -0.22 -0.29 0.04 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