Gaussian 09 GINC-KIMIK2079 CBGUSER 000275928 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.01686999999987 0 1 AuxInfo=1/0/N:13,11,10,9,8,12,7,6,1,4,5,3,2/CRV:6.3,10.2,11.2,12.2/rA:26INN2N2N2CCCCCCC3CHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s1s6;s6;s7;s8;s9s10;s2s4;s12;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9561.inp" -scrdir="/scratch/" chk=000275928.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275928 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 26 127 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 14.0030740 14.0030740 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 5 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 7 3 6 12 5 5 12 7 8 14 9 15 10 16 17 11 18 19 11 20 21 22 23 13 24 25 26 2.1977 1.3797 1.4888 1.4238 1.2996 1.3576 1.3655 1.5378 1.5467 1.1246 1.5226 1.1134 1.5304 1.1072 1.1121 1.5363 1.1105 1.1099 1.5327 1.1073 1.1081 1.1081 1.107 1.4682 1.1066 1.1006 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 5 3 2 2 2 7 7 8 1 1 1 6 6 9 6 6 6 10 10 16 7 7 7 11 11 18 8 8 8 11 11 20 9 9 9 10 10 22 2 2 4 12 12 12 24 24 25 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 6 12 12 5 12 4 7 8 14 8 14 14 6 9 15 9 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 4 13 13 24 25 26 25 26 26 123.3935 106.9187 129.6459 107.7186 107.2968 112.0002 111.0265 108.699 107.3222 110.3603 109.9802 109.3836 111.5004 107.328 103.8494 111.7863 110.693 111.3683 110.8854 109.8578 110.0947 110.6206 109.9342 105.3068 110.8968 110.2509 110.9917 109.5942 109.4643 105.4989 110.7568 110.4554 109.5561 110.2029 110.0155 105.7344 110.9349 110.0942 109.6314 110.0307 110.2081 105.817 106.0611 125.7019 128.2365 111.5653 112.3973 110.6983 108.3133 106.6748 106.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 12 3 3 3 12 12 12 3 3 6 6 2 12 5 5 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 1 1 1 6 6 6 15 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 2 2 2 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 3 3 6 6 6 6 6 6 12 12 12 12 5 5 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 7 8 14 7 8 14 4 13 4 13 4 3 2 13 1 9 15 1 9 15 1 9 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 178.4577 0.6065 -70.1074 51.4677 169.6706 107.2224 -131.2025 -12.9996 -0.6855 179.5721 -178.3555 1.9022 -0.2998 -0.1453 0.5096 -179.7568 -63.7535 176.1017 51.3219 175.6488 55.504 -69.2758 54.8778 -65.2671 169.9531 -177.8075 59.6051 -55.9259 -55.8262 -178.4136 66.0554 65.3007 -57.2867 -172.8177 -178.3781 60.0561 -56.4719 -55.8189 -177.3848 66.0873 68.5845 -52.9814 -169.5094 56.9346 -65.4459 178.473 179.0783 56.6978 -59.3834 -65.0408 172.5787 56.4976 56.2223 -65.814 178.1691 178.1727 56.1364 -59.8805 -66.5725 171.3912 55.3743 -56.9803 65.093 -178.5897 65.5473 -172.3794 -56.0621 -178.248 -56.1746 60.1426 -60.2731 61.6183 -178.9034 120.0421 -118.0665 1.4118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5131 LenP2D= 17857. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.60D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00446 0.00526 0.00564 0.00642 0.00906 0.01078 0.01455 0.01897 0.01994 0.03796 0.03929 0.04154 0.04452 0.04718 0.04766 0.04802 0.04878 0.05412 0.05498 0.05555 0.05973 0.06627 0.06820 0.07379 0.07723 0.07961 0.07988 0.08012 0.08182 0.08446 0.08834 0.10198 0.11585 0.11981 0.12981 0.15064 0.15779 0.15915 0.16085 0.16956 0.17600 0.21219 0.22260 0.24772 0.26120 0.27001 0.27685 0.28241 0.28850 0.29173 0.29950 0.30912 0.31522 0.32361 0.32469 0.32594 0.32653 0.32785 0.32823 0.32882 0.32902 0.32907 0.32939 0.32985 0.33660 0.33678 0.36035 0.39413 0.46396 0.47720 0.49367 0.58171 RFO step: Lambda=-3.61634096D-07. 1 2 0.00079337 0.00000053 0.00000068 0.00000056 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4.24475 2.66416 2.78812 2.60341 2.54331 2.66862 2.57389 2.92009 2.94626 2.09092 2.90636 2.08405 2.91648 2.09053 2.08966 2.93343 2.08661 2.09312 2.91832 2.09683 2.08973 2.09439 2.08990 2.82352 2.08802 2.08860 2.07931 2.08623 1.90437 2.29239 1.84217 1.85709 1.93046 1.95100 1.90994 1.87122 1.92090 1.90092 1.90887 1.92401 1.90562 1.79136 1.95770 1.91858 1.95954 1.94959 1.89289 1.88740 1.93805 1.92388 1.86945 1.93082 1.91041 1.91385 1.93107 1.90884 1.86777 1.93167 1.91996 1.90847 1.91052 1.92870 1.86335 1.93210 1.91602 1.90205 1.91318 1.93218 1.86717 1.89068 2.20291 2.18950 1.94029 1.95503 1.89113 1.88954 1.89481 1.89163 -3.12229 0.00044 -1.07332 1.05923 3.12782 2.09201 -2.05862 0.00996 -0.00209 3.12580 3.11764 -0.03766 0.00133 -0.00262 0.00281 -3.12521 -1.06843 3.08725 0.89397 3.08849 0.96099 -1.23229 0.99599 -1.13152 2.95839 -3.10930 1.03240 -0.98926 -0.95881 -3.10031 1.16122 1.12887 -1.01262 -3.03429 -3.12213 1.02872 -1.01530 -0.98416 -3.11650 1.12267 1.18656 -0.94578 -2.98979 0.98490 -1.12858 3.11353 3.10040 0.98691 -1.05416 -1.11389 3.05581 1.01474 0.98990 -1.12459 3.11891 3.11009 0.99560 -1.04409 -1.11992 3.04877 1.00909 -0.99285 1.12332 -3.10410 1.12622 -3.04079 -0.98503 -3.10957 -0.99340 1.06237 -1.04610 1.07047 -3.12692 2.07953 -2.08710 -0.00130 -0.00002 0.00026 -0.00002 -0.00013 -0.00008 0.00010 0.00006 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 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-0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00013 -0.00006 -0.00006 -0.00005 0.00037 0.00013 -0.00008 -0.00003 0.00009 0.00000 0.00011 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00007 -0.00003 0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00003 -0.00013 0.00010 0.00002 0.00004 -0.00023 0.00011 -0.00003 0.00027 -0.00010 -0.00009 -0.00005 -0.00006 0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00004 0.00004 -0.00001 -0.00009 -0.00012 0.00003 0.00008 0.00010 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00008 -0.00001 -0.00003 -0.00005 0.00001 0.00000 0.00008 0.00006 -0.00011 0.00005 0.00003 -0.00015 -0.00001 0.00002 0.00010 0.00001 -0.00067 -0.00034 0.00012 -0.00009 -0.00010 -0.00030 -0.00051 -0.00052 0.00039 0.00064 0.00078 0.00102 0.00017 0.00006 -0.00028 -0.00052 0.00030 0.00027 0.00030 0.00037 0.00034 0.00037 0.00048 0.00045 0.00048 -0.00035 -0.00029 -0.00031 -0.00036 -0.00031 -0.00032 -0.00038 -0.00033 -0.00034 -0.00044 -0.00042 -0.00041 -0.00021 -0.00018 -0.00018 -0.00030 -0.00028 -0.00027 0.00018 0.00020 0.00014 0.00010 0.00012 0.00006 0.00017 0.00018 0.00012 -0.00007 -0.00006 -0.00010 -0.00017 -0.00015 -0.00020 0.00002 0.00004 -0.00001 0.00008 0.00004 0.00014 0.00004 0.00000 0.00010 0.00015 0.00011 0.00021 0.00032 0.00026 0.00018 0.00060 0.00055 0.00047 -0.00003 0.00065 0.00001 -0.00031 -0.00050 0.00012 0.00020 0.00016 -0.00011 -0.00003 -0.00013 0.00001 -0.00004 0.00001 -0.00007 0.00007 0.00000 -0.00002 -0.00001 0.00005 -0.00005 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00022 0.00023 0.00030 0.00022 -0.00026 -0.00013 -0.00002 0.00009 -0.00028 0.00029 0.00007 0.00014 -0.00003 -0.00034 0.00014 0.00002 0.00003 -0.00010 -0.00012 0.00027 -0.00011 -0.00002 0.00009 -0.00017 -0.00013 0.00015 -0.00003 0.00005 0.00014 -0.00013 0.00001 -0.00008 0.00010 -0.00004 0.00015 -0.00001 0.00000 -0.00020 0.00004 0.00005 0.00012 -0.00004 0.00014 -0.00010 -0.00021 0.00017 -0.00001 -0.00015 0.00011 0.00009 -0.00030 0.00023 0.00095 0.00050 0.00062 0.00029 -0.00016 -0.00004 -0.00017 -0.00013 0.00044 0.00048 -0.00020 0.00010 0.00004 0.00000 0.00013 -0.00002 -0.00018 0.00044 0.00028 0.00013 0.00035 0.00019 0.00003 -0.00006 0.00023 0.00004 -0.00042 -0.00013 -0.00032 -0.00020 0.00009 -0.00010 -0.00029 -0.00006 -0.00024 -0.00004 0.00019 0.00001 0.00012 0.00035 0.00017 0.00053 0.00048 0.00033 0.00023 0.00018 0.00004 0.00027 0.00022 0.00007 -0.00002 -0.00007 -0.00010 -0.00032 -0.00037 -0.00040 -0.00014 -0.00018 -0.00021 -0.00027 -0.00025 -0.00005 -0.00027 -0.00025 -0.00005 -0.00005 -0.00003 0.00017 -0.00249 -0.00271 -0.00250 -0.00244 -0.00266 -0.00245 -0.00016 0.00059 -0.00005 -0.00036 -0.00014 0.00025 0.00012 0.00013 -0.00002 -0.00003 -0.00003 0.00003 -0.00006 0.00001 -0.00008 0.00004 -0.00002 -0.00003 -0.00001 0.00005 -0.00007 0.00004 -0.00001 0.00006 -0.00003 0.00001 0.00001 -0.00005 -0.00016 0.00023 0.00027 0.00026 -0.00039 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-0.00231 -0.00184 -0.00211 -0.00198 4.24459 2.66475 2.78808 2.60305 2.54317 2.66887 2.57401 2.92021 2.94624 2.09089 2.90633 2.08408 2.91642 2.09054 2.08958 2.93346 2.08659 2.09309 2.91831 2.09688 2.08966 2.09443 2.08989 2.82357 2.08799 2.08861 2.07932 2.08618 1.90421 2.29262 1.84244 1.85735 1.93007 1.95097 1.90994 1.87134 1.92039 1.90132 1.90890 1.92442 1.90549 1.79093 1.95779 1.91854 1.95961 1.94948 1.89272 1.88767 1.93792 1.92390 1.86958 1.93064 1.91019 1.91389 1.93108 1.90897 1.86801 1.93151 1.91995 1.90835 1.91064 1.92865 1.86359 1.93209 1.91598 1.90181 1.91322 1.93223 1.86737 1.89070 2.20295 2.18945 1.94012 1.95506 1.89112 1.88941 1.89502 1.89174 -3.12326 0.00033 -1.07225 1.05964 3.12834 2.09200 -2.05929 0.00941 -0.00187 3.12630 3.11886 -0.03616 0.00130 -0.00246 0.00258 -3.12572 -1.06800 3.08750 0.89410 3.08930 0.96161 -1.23179 0.99681 -1.13088 2.95891 -3.10970 1.03233 -0.98953 -0.95960 -3.10074 1.16057 1.12829 -1.01286 -3.03473 -3.12286 1.02824 -1.01595 -0.98441 -3.11649 1.12251 1.18638 -0.94571 -2.98990 0.98561 -1.12791 3.11400 3.10074 0.98721 -1.05406 -1.11346 3.05620 1.01493 0.98980 -1.12472 3.11870 3.10960 0.99508 -1.04469 -1.12004 3.04863 1.00887 -0.99305 1.12311 -3.10401 1.12598 -3.04105 -0.98498 -3.10948 -0.99332 1.06275 -1.04827 1.06802 -3.12923 2.07769 -2.08921 -0.00328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000034 0.004419 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.679951e-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 1 2 2 2 3 4 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 7 3 6 12 5 5 12 7 8 14 9 15 10 16 17 11 18 19 11 20 21 22 23 13 24 25 26 2.2462 1.4098 1.4754 1.3777 1.3459 1.4122 1.362 1.5452 1.5591 1.1065 1.538 1.1028 1.5433 1.1063 1.1058 1.5523 1.1042 1.1076 1.5443 1.1096 1.1058 1.1083 1.1059 1.4941 1.1049 1.1052 1.1003 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 5 3 2 2 2 7 7 8 1 1 1 6 6 9 6 6 6 10 10 16 7 7 7 11 11 18 8 8 8 11 11 20 9 9 9 10 10 22 2 2 4 12 12 12 24 24 25 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 6 12 12 5 12 4 7 8 14 8 14 14 6 9 15 9 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 4 13 13 24 25 26 25 26 26 119.5322 109.1124 131.3443 105.5485 106.4037 110.6071 111.7843 109.4317 107.2129 110.0596 108.9146 109.3701 110.2378 109.1841 102.6373 112.1681 109.9266 112.2735 111.7032 108.4546 108.1402 111.0418 110.2299 107.1117 110.6276 109.4587 109.6558 110.6421 109.3682 107.0154 110.6764 110.0059 109.3473 109.4646 110.5062 106.7623 110.7014 109.7797 108.9793 109.6169 110.7058 106.9811 108.3281 126.2176 125.4493 111.1705 112.0152 108.3539 108.2624 108.5646 108.3827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 12 3 3 3 12 12 12 3 3 6 6 2 12 5 5 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 1 1 1 6 6 6 15 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 2 2 2 4 4 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 3 3 6 6 6 6 6 6 12 12 12 12 5 5 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 5 7 8 14 7 8 14 4 13 4 13 4 3 2 13 1 9 15 1 9 15 1 9 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 24 25 26 24 25 -178.8939 0.0254 -61.4969 60.6895 179.2106 119.8633 -117.9502 0.5709 -0.1198 179.095 178.6276 -2.1576 0.0763 -0.1504 0.1612 -179.0611 -61.2165 176.8865 51.221 176.9577 55.0606 -70.6049 57.0658 -64.8312 169.5033 -178.1496 59.152 -56.6806 -54.936 -177.6344 66.5329 64.6792 -58.0191 -173.8518 -178.8849 58.9413 -58.1722 -56.3883 -178.5622 64.3244 67.9846 -54.1892 -171.3026 56.4308 -64.6631 178.3922 177.6399 56.546 -60.3987 -63.8213 175.0848 58.1401 56.717 -64.4345 178.7002 178.195 57.0434 -59.8218 -64.1666 174.6818 57.8166 -56.8864 64.3615 -177.8518 64.5275 -174.2247 -56.4379 -178.1654 -56.9175 60.8692 -59.9369 61.3331 -179.1592 119.1481 -119.5819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.01686999999987 AuxInfo=1/0/N:13,11,10,9,8,12,7,6,1,4,5,3,2/CRV:6.3,10.2,11.2,12.2/rA:26INN2N2N2CCCCCCC3CHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s1s6;s6;s7;s8;s9s10;s2s4;s12;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446533 0.000000 4.247653 1.379733 0.000000 4.683037 2.228787 2.203149 0.000000 4.871349 2.164278 1.299612 1.357575 0.000000 3.109960 1.488802 2.526133 3.689719 3.589775 0.000000 2.197676 2.494844 3.178336 4.513227 4.270848 1.537789 0.000000 4.527572 2.466827 2.983367 4.557353 4.166893 1.546683 2.532207 0.000000 3.023493 3.847733 4.556899 5.968333 5.724893 2.534025 1.522636 2.958804 0.000000 4.974723 3.829623 4.429400 6.003289 5.653512 2.534211 2.951273 1.530442 2.528280 0.000000 4.461831 4.311691 4.816639 6.528533 6.092979 2.961937 2.519439 2.520713 1.536348 1.532682 0.000000 3.793997 1.423772 2.252586 1.365508 2.193162 2.636018 3.590350 3.719434 4.944412 5.036545 5.586078 0.000000 3.906140 2.573459 3.674971 2.549909 3.629129 3.231068 4.157897 4.428458 5.291097 5.498752 6.084740 1.468242 0.000000 3.201676 2.116171 3.403650 4.023516 4.266065 1.124566 2.193459 2.193496 2.837544 2.825075 3.398411 2.743173 2.788869 0.000000 2.690869 2.699087 2.867365 4.521188 3.981714 2.194174 1.113373 2.866392 2.189382 3.434066 2.860141 3.898326 4.762117 3.119460 0.000000 5.294042 2.710616 3.233099 4.484228 4.215415 2.186644 3.493584 1.107160 3.968199 2.182097 3.488087 3.699388 4.327618 2.507458 3.865659 0.000000 4.902687 2.686683 2.651424 4.597909 3.888478 2.193363 2.831494 1.112073 3.387560 2.177038 2.810450 4.050131 5.038834 3.116674 2.716800 1.764249 0.000000 3.141092 4.659894 5.226284 6.665795 6.360674 3.498040 2.173073 3.962044 1.110523 3.488768 2.176686 5.727081 6.095654 3.851787 2.491646 5.014806 4.208544 0.000000 3.114990 4.228246 5.182014 6.293052 6.270623 2.849260 2.182004 3.404747 1.109911 2.823896 2.174553 5.115789 5.150765 2.698007 3.109925 4.240584 4.096432 1.767457 0.000000 5.104873 4.190273 5.045099 6.306046 6.181521 2.830810 3.381490 2.180076 2.824139 1.107261 2.178830 5.187736 5.353753 2.664388 4.120605 2.508645 3.097484 3.832630 2.668365 0.000000 6.046658 4.630025 5.032442 6.714360 6.246946 3.494458 3.957160 2.169211 3.490810 1.108105 2.177070 5.857375 6.395930 3.830541 4.266082 2.512351 2.485736 4.330245 3.829221 1.766175 0.000000 4.837839 4.509834 4.695126 6.638655 5.988909 3.391122 2.818819 2.811067 2.181275 2.177242 1.108076 5.884136 6.606223 4.094852 2.710826 3.819545 2.645323 2.491146 3.092138 3.094076 2.492399 0.000000 5.194917 5.370766 5.921677 7.595333 7.195869 3.966454 3.476254 3.484065 2.174505 2.178671 1.106961 6.598141 6.972788 4.222206 3.859708 4.334957 3.818404 2.507656 2.476278 2.496377 2.519971 1.766875 0.000000 3.103072 2.921923 4.113247 3.273215 4.231333 3.242066 3.811101 4.640917 4.839423 5.507256 5.857995 2.138889 1.106647 2.695051 4.522291 4.760126 5.305853 5.532167 4.590893 5.306807 6.508183 6.444972 6.676363 0.000000 4.527246 2.940012 4.131498 3.268085 4.237643 3.289452 4.449218 4.235264 5.372728 5.187091 5.987642 2.144371 1.100550 2.606679 5.178147 3.935811 5.001324 6.294074 5.108075 4.879606 6.014028 6.617192 6.799156 1.789205 0.000000 4.679074 3.470279 4.362049 2.705091 3.997863 4.306574 5.182189 5.469447 6.358532 6.587922 7.184628 2.128591 1.107236 3.893806 5.710291 5.289973 6.016961 7.116939 6.207128 6.432788 7.458705 7.678351 8.077790 1.775901 1.773760 0.000000 0.5632602 0.4888559 0.3047902 -9.98934 -9.97315 -9.92442 -9.92294 -9.92229 -9.91629 -9.91579 -1.06210 -0.88526 -0.82462 -0.79320 -0.71846 -0.71572 -0.68803 -0.63970 -0.61339 -0.58306 -0.57258 -0.55073 -0.52551 -0.49301 -0.45257 -0.44058 -0.42516 -0.42052 -0.41880 -0.39350 -0.38606 -0.37803 -0.37701 -0.36213 -0.34531 -0.33172 -0.31425 -0.30904 -0.29930 -0.29405 -0.27372 -0.25832 -0.24068 -0.23828 -0.23602 -0.22041 -0.08038 -0.06019 -0.01946 0.01688 0.03204 0.04092 0.06001 0.07416 0.08162 0.08866 0.10007 0.10110 0.10514 0.11625 0.12262 0.12840 0.13878 0.14537 0.15793 0.15973 0.16206 0.17050 0.17926 0.18660 0.18887 0.19288 0.20045 0.20616 0.21612 0.23491 0.24092 0.25565 0.26516 0.27654 0.27884 0.28796 0.29754 0.30286 0.32584 0.33417 0.34960 0.35657 0.37162 0.38239 0.40145 0.40186 0.41887 0.43698 0.44438 0.44716 0.45886 0.46397 0.47160 0.47828 0.49411 0.50350 0.51570 0.53726 0.56002 0.59140 0.63053 0.63773 0.65780 0.68006 0.70029 0.76825 0.77306 0.79458 0.83281 0.84507 0.86436 0.90722 0.92342 0.92852 0.95081 0.96943 0.97954 1.01915 1.03646 1.05462 1.07061 1.07696 1.10360 1.12528 1.14718 1.15702 1.17105 1.17961 1.21584 1.27670 1.31291 1.34510 1.36975 1.40657 1.41341 1.50283 13.50516 22.38641 22.42431 22.55095 22.56108 22.61549 22.62858 22.65269 22.65595 31.30975 31.44301 31.47659 31.53346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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1.01960 0.77314 1.04300 0.77111 0.40721 0.82445 0.03975 0.02375 0.04176 1.15938 0.83079 0.84409 0.74210 0.98602 1.07886 0.96289 0.17113 0.36212 0.10260 1.16021 0.82978 0.93078 0.83221 0.95852 0.91601 0.92385 0.08623 0.25844 0.15603 1.16005 0.82993 0.91696 0.79079 1.12692 0.87303 0.84598 0.30446 0.24706 0.03743 1.16020 0.82979 0.93670 0.81043 0.90844 0.88670 1.01139 0.09008 0.25329 0.20742 1.17440 0.81404 0.73568 0.57799 0.74862 0.90300 0.92634 -0.02138 -0.00373 0.12786 1.17452 0.81403 0.72230 0.77967 0.87489 0.73854 0.93009 0.11619 0.19947 0.33071 1.17426 0.81421 0.72322 0.63886 0.87837 0.85318 0.93945 0.07552 0.11482 0.22508 1.17428 0.81420 0.72379 0.61597 0.84049 0.89920 0.92837 0.01790 0.11803 0.18544 1.17426 0.81426 0.72183 0.62170 0.86131 0.90638 0.90245 0.07329 0.15668 0.16310 1.17427 0.81426 0.72357 0.62419 0.90616 0.85299 0.90723 0.17026 0.05649 0.18388 1.17447 0.81416 0.78937 0.24095 0.79855 0.82421 0.90908 0.06130 0.15644 -0.02102 1.17412 0.81439 0.72450 0.69439 0.96183 0.93006 0.87199 0.25227 0.17768 0.13037 0.50564 0.23896 0.50403 0.16718 0.51193 0.26204 0.50647 0.24321 0.50985 0.25198 0.50999 0.26073 0.51383 0.28554 0.51284 0.26709 0.51245 0.27456 0.51329 0.26741 0.50098 0.24386 0.50693 0.25505 0.50054 0.22375 6.0740 -0.3469 -4.2907 7.4447 -102.3783 -95.1312 -92.0472 -6.6823 10.1740 1.5247 -5.8594 1.3877 4.4717 -6.6823 10.1740 1.5247 43.3645 -119.1757 1.1827 -15.6871 -27.5854 -16.3156 -9.4177 -32.4385 -1.5008 -1.4486 -2490.1980 -1441.3238 -495.5678 -64.5256 43.2052 -62.8335 21.9888 12.2406 42.7459 -635.3225 -467.3587 -341.0886 17.5983 4.2340 -25.3147 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 0 279.01686999999987 AuxInfo=1/0/N:13,11,10,9,8,12,7,6,1,4,5,3,2/CRV:6.3,10.2,11.2,12.2/rA:26INN2N2N2CCCCCCC3CHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s1s6;s6;s7;s8;s9s10;s2s4;s12;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.431315 0.000000 4.088650 1.409813 0.000000 4.753284 2.221093 2.267915 0.000000 4.803594 2.194569 1.345861 1.412175 0.000000 3.136022 1.475412 2.492986 3.673405 3.591187 0.000000 2.246226 2.501359 3.067911 4.566125 4.254372 1.545243 0.000000 4.573130 2.477531 3.021817 4.506762 4.191826 1.559094 2.543862 0.000000 3.111484 3.866275 4.478658 6.021447 5.727438 2.558637 1.537979 2.976831 0.000000 5.057031 3.853323 4.450933 5.979815 5.685115 2.567542 2.974270 1.543332 2.547424 0.000000 4.554490 4.338447 4.777266 6.547867 6.103941 2.995737 2.541094 2.539657 1.552303 1.544309 0.000000 3.937793 1.377667 2.270993 1.362044 2.221660 2.600046 3.655397 3.618169 4.999910 4.975018 5.586802 0.000000 4.242485 2.561813 3.721356 2.539340 3.676601 3.236886 4.322263 4.313148 5.435706 5.429458 6.132186 1.494141 0.000000 3.213414 2.089805 3.384251 4.005080 4.278086 1.106465 2.172672 2.190742 2.833297 2.845949 3.411814 2.713016 2.789893 0.000000 2.710292 2.695718 2.710107 4.567222 3.933620 2.183027 1.102831 2.870991 2.206214 3.451815 2.881805 3.947915 4.908717 3.082551 0.000000 5.312492 2.701921 3.326551 4.378161 4.253475 2.178656 3.493129 1.106261 3.977893 2.198117 3.509119 3.519850 4.075109 2.492358 3.861320 0.000000 4.910568 2.676974 2.657634 4.527509 3.878383 2.174191 2.813842 1.105801 3.387917 2.187447 2.819067 3.929680 4.919732 3.086999 2.697302 1.779463 0.000000 3.208736 4.665577 5.109367 6.725375 6.338173 3.507849 2.171646 3.977920 1.104185 3.510841 2.199400 5.795682 6.276979 3.830507 2.506431 5.022674 4.210769 0.000000 3.204711 4.208094 5.090846 6.310390 6.253022 2.839095 2.176750 3.386812 1.107630 2.818177 2.185615 5.139245 5.263113 2.664926 3.107453 4.207839 4.066510 1.778160 0.000000 5.173795 4.201366 5.070894 6.274688 6.218237 2.853114 3.388124 2.187419 2.821640 1.109593 2.181303 5.119634 5.261467 2.684334 4.121776 2.519783 3.103845 3.831032 2.639089 0.000000 6.125037 4.647746 5.068083 6.661676 6.272776 3.519952 3.977549 2.176135 3.512883 1.105836 2.191859 5.759281 6.268159 3.847543 4.284449 2.532225 2.505174 4.362104 3.830246 1.778152 0.000000 4.905049 4.519066 4.621939 6.638090 5.966435 3.402353 2.821471 2.815753 2.191433 2.182309 1.108303 5.863161 6.638092 4.085889 2.719659 3.832562 2.643012 2.519841 3.100868 3.095819 2.507918 0.000000 5.289404 5.395092 5.882465 7.613169 7.206779 3.999539 3.492350 3.506022 2.179309 2.194469 1.105930 6.598790 7.019508 4.239472 3.877793 4.362645 3.834863 2.524019 2.493344 2.506273 2.548487 1.779710 0.000000 3.530406 2.911776 4.150874 3.256640 4.270560 3.275267 4.046466 4.582201 5.059140 5.497949 5.985639 2.155407 1.104933 2.665215 4.756076 4.555364 5.261710 5.803811 4.760347 5.244788 6.451603 6.574703 6.801807 0.000000 4.859697 2.933309 4.177522 3.268782 4.293425 3.281024 4.574250 4.055110 5.473479 5.047301 5.967749 2.166118 1.105240 2.649982 5.264742 3.609487 4.809348 6.426117 5.199750 4.737022 5.798595 6.568162 6.780373 1.791038 0.000000 5.036633 3.419695 4.364297 2.631386 3.985047 4.289340 5.337161 5.318621 6.506632 6.492805 7.219021 2.116256 1.100325 3.890172 5.843117 4.992899 5.849958 7.312524 6.335306 6.325523 7.291774 7.689020 8.117474 1.790458 1.788662 0.000000 0.5498325 0.4747264 0.3014256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5129 LenP2D= 17845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.65D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -542.107706806918 -542.123210682150 -0.015503875232 -542.279702800375 -0.156492118225 -542.256734088045 0.022968712330 -542.322610921310 -0.065876833265 -542.325767956450 -0.003157035140 -542.325865113531 -0.000097157081 -542.325908272433 -0.000043158902 -542.325911811396 -0.000003538963 -542.325912095788 -0.000000284391 -542.325912135196 -0.000000039408 -542.325912137787 -0.000000002591 -542.325912137916 -0.000000000128 -542.325912137939 -0.000000000023 -542.325912137943 -0.000000000004 -542.325912138 15 5.321047036382e+02 -2.842152100399e+03 9.745067094622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 402653184 MDV= 325635346 LenX= 325635346 LenY= 325610256 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.38969319e+00 -1.36486637e-01 -1.68809965e+00 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 53 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005477142 0.010619644 0.000237313 -0.021782545 0.018673149 -0.034424249 0.049265989 -0.012654378 0.020576702 -0.011895947 0.017290978 -0.036881490 -0.028288278 -0.011304745 0.030742052 -0.013043966 -0.003602992 -0.000927671 0.000947936 -0.001785558 0.007561324 -0.001082768 -0.008708530 0.003526638 0.013699944 0.007013754 0.000036148 0.005705935 -0.008219530 -0.001451090 0.008472729 -0.003225266 0.002082033 0.016665143 -0.013097441 0.023031378 -0.006857510 0.010592417 -0.014528757 -0.000721446 -0.001613079 0.010720996 -0.000355249 -0.000678715 -0.006696767 -0.001304427 0.002477777 -0.001321744 -0.000418925 0.004441684 -0.002769092 -0.003294538 -0.001543215 -0.001108055 -0.002490226 -0.001360264 0.000511490 -0.000238636 0.001983469 -0.001269450 -0.001023021 0.000563329 0.000174592 -0.001631235 -0.000479288 0.000345120 -0.000389366 0.001235281 -0.000454296 0.000922181 -0.001921743 0.000318496 0.002524001 -0.002032287 -0.002024533 0.002091368 -0.002664453 0.003992909 0.049265989 0.011997791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.335479957366 -542.335520211185 -0.000040253819 -542.335520562918 -0.000000351733 -542.335521126107 -0.000000563189 -542.335521510454 -0.000000384347 -542.335521520398 -0.000000009944 -542.335521522534 -0.000000002137 -542.335521522845 -0.000000000311 -542.335521522844 0.000000000002 -542.335521522848 -0.000000000004 -542.335521523 10 5.318279463618e+02 -2.833234645904e+03 9.702356409387e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 402653184 MDV= 325635346 LenX= 325635346 LenY= 325610256 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= 12403 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 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 -14.098823 -14.068615 -14.054711 -14.025986 -9.992244 -9.988128 -9.973319 -9.926362 -9.925824 -9.925610 -9.919571 -9.918850 -1.041488 -0.878762 -0.821854 -0.787816 -0.714736 -0.710680 -0.684477 -0.635569 -0.614211 -0.591450 -0.571001 -0.544318 -0.527570 -0.490589 -0.449173 -0.440042 -0.424513 -0.418455 -0.410642 -0.392378 -0.386472 -0.381849 -0.371085 -0.359650 -0.343947 -0.334134 -0.314512 -0.311882 -0.300399 -0.292381 -0.270043 -0.260976 -0.246417 -0.237973 -0.233910 -0.231611 -0.085558 -0.066770 -0.027110 0.019718 0.034791 0.042955 0.063214 0.073910 0.076367 0.083719 0.094213 0.099657 0.102371 0.116269 0.119192 0.125068 0.132895 0.140411 0.154732 0.157597 0.165713 0.167705 0.170150 0.181458 0.186422 0.188040 0.198170 0.204652 0.213290 0.219269 0.229869 0.250146 0.259339 0.275088 0.280853 0.289740 0.292552 0.299588 0.307150 0.331536 0.343037 0.358156 0.374872 0.379791 0.395744 0.397281 0.413174 0.432557 0.436978 0.445356 0.453054 0.460212 0.465602 0.477175 0.484186 0.498534 0.515348 0.543703 0.555811 0.590547 0.634428 0.638024 0.657054 0.678684 0.691844 0.765878 0.778787 0.790580 0.819506 0.838817 0.853777 0.897886 0.927356 0.927898 0.949506 0.966593 0.986322 1.026006 1.034416 1.054995 1.067567 1.073623 1.098189 1.128072 1.146333 1.156793 1.158147 1.182168 1.205324 1.269549 1.308378 1.340332 1.362823 1.383277 1.395733 1.505568 13.121036 22.388391 22.428667 22.548532 22.563349 22.602793 22.623339 22.645989 22.648854 31.319448 31.444037 31.471775 31.495326 22.043507 22.047275 22.047503 22.046440 15.955036 15.958562 15.959533 15.955818 15.957446 15.957072 15.958188 15.958082 1.895925 2.028982 2.128000 1.441730 1.500308 1.389031 1.551898 0.946946 1.575285 1.654311 1.309975 1.694274 1.223597 1.382949 1.201780 1.052153 1.004405 1.039465 1.507574 1.098833 1.170768 1.199522 1.306899 1.160001 1.169171 1.111757 1.571352 1.234440 1.452368 1.259210 1.673459 1.639143 2.167863 0.579403 0.758815 1.987917 1.227060 2.204254 2.094613 0.486842 0.495897 0.441904 1.423893 1.607347 1.221144 1.320564 1.259334 1.103399 1.164506 1.534072 1.207291 1.585756 1.385494 1.163909 1.387732 1.173358 1.833591 1.744556 1.309383 1.551519 1.321963 1.283684 1.323027 1.674275 1.329438 2.025878 1.845714 1.317895 1.411320 1.373147 1.432400 1.600873 1.603320 1.384240 1.585208 1.680638 1.592864 1.526009 2.325678 2.003181 2.060184 2.248593 2.546395 2.739508 2.280327 2.291558 2.193172 2.380563 2.338154 2.298690 2.289470 2.275815 1.926045 1.518751 2.285020 1.927887 1.598337 1.925044 1.815186 2.176664 1.986442 1.971601 1.780947 2.285637 2.428868 2.473781 2.633704 2.428861 2.613832 2.848964 3.009846 2.652132 2.857888 2.697761 2.926045 2.856454 2.516303 2.673800 2.641668 2.530435 2.923714 2.601486 2.737045 2.683913 2.705121 3.024597 3.515320 3.996722 2.889086 3.684325 3.081518 3.452772 2.896083 57.411523 57.410353 57.406047 57.411706 57.383049 57.369750 57.386606 57.370964 80.108845 80.069993 80.074871 80.037173 5.318279463618D+02 PT1423.200S 2018-03-19T20:27:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I N N N N C C C C C C C C H H H H H H H H H H H H H 0.074789 -0.239994 -0.052057 -0.132619 -0.094432 0.017178 -0.680396 -0.436973 -0.317668 -0.395256 -0.413310 0.252483 -0.731607 0.255394 0.328788 0.226032 0.250321 0.238166 0.229279 0.200628 0.220076 0.212991 0.219294 0.255159 0.238021 0.275713 0.00000 -9.98813 -9.97332 -9.92636 -9.92582 -9.92561 -9.91957 -9.91885 -1.04149 -0.87876 -0.82185 -0.78782 -0.71474 -0.71068 -0.68448 -0.63557 -0.61421 -0.59145 -0.57100 -0.54432 -0.52757 -0.49059 -0.44917 -0.44004 -0.42451 -0.41846 -0.41064 -0.39238 -0.38647 -0.38185 -0.37109 -0.35965 -0.34395 -0.33413 -0.31451 -0.31188 -0.30040 -0.29238 -0.27004 -0.26098 -0.24642 -0.23797 -0.23391 -0.23161 -0.08556 -0.06677 -0.02711 0.01972 0.03479 0.04296 0.06321 0.07391 0.07637 0.08372 0.09421 0.09966 0.10237 0.11627 0.11919 0.12507 0.13290 0.14041 0.15473 0.15760 0.16571 0.16770 0.17015 0.18146 0.18642 0.18804 0.19817 0.20465 0.21329 0.21927 0.22987 0.25015 0.25934 0.27509 0.28085 0.28974 0.29255 0.29959 0.30715 0.33154 0.34304 0.35816 0.37487 0.37979 0.39574 0.39728 0.41317 0.43256 0.43698 0.44536 0.45305 0.46021 0.46560 0.47718 0.48419 0.49853 0.51535 0.54370 0.55581 0.59055 0.63443 0.63802 0.65705 0.67868 0.69184 0.76588 0.77879 0.79058 0.81951 0.83882 0.85378 0.89789 0.92736 0.92790 0.94951 0.96659 0.98632 1.02601 1.03442 1.05499 1.06757 1.07362 1.09819 1.12807 1.14633 1.15679 1.15815 1.18217 1.20532 1.26955 1.30838 1.34033 1.36282 1.38328 1.39573 1.50557 13.12104 22.38839 22.42867 22.54853 22.56335 22.60279 22.62334 22.64599 22.64885 31.31945 31.44404 31.47178 31.49533 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 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 -14.09882 -14.06862 -14.05471 -14.02599 -9.99224 -9.98813 -9.97332 -9.92636 -9.92582 -9.92561 -9.91957 -9.91885 -1.04149 -0.87876 -0.82185 -0.78782 -0.71474 -0.71068 -0.68448 -0.63557 -0.61421 -0.59145 -0.57100 -0.54432 -0.52757 -0.49059 -0.44917 -0.44004 -0.42451 -0.41846 -0.41064 -0.39238 -0.38647 -0.38185 -0.37109 -0.35965 -0.34395 -0.33413 -0.31451 -0.31188 -0.30040 -0.29238 -0.27004 -0.26098 -0.24642 -0.23797 -0.23391 -0.23161 -0.08556 -0.06677 -0.02711 0.01972 0.03479 0.04296 0.06321 0.07391 0.07637 0.08372 0.09421 0.09966 0.10237 0.11627 0.11919 0.12507 0.13290 0.14041 0.15473 0.15760 0.16571 0.16770 0.17015 0.18146 0.18642 0.18804 0.19817 0.20465 0.21329 0.21927 0.22987 0.25015 0.25934 0.27509 0.28085 0.28974 0.29255 0.29959 0.30715 0.33154 0.34304 0.35816 0.37487 0.37979 0.39574 0.39728 0.41317 0.43256 0.43698 0.44536 0.45305 0.46021 0.46560 0.47718 0.48419 0.49853 0.51535 0.54370 0.55581 0.59055 0.63443 0.63802 0.65705 0.67868 0.69184 0.76588 0.77879 0.79058 0.81951 0.83882 0.85378 0.89789 0.92736 0.92790 0.94951 0.96659 0.98632 1.02601 1.03442 1.05499 1.06757 1.07362 1.09819 1.12807 1.14633 1.15679 1.15815 1.18217 1.20532 1.26955 1.30838 1.34033 1.36282 1.38328 1.39573 1.50557 13.12104 22.38839 22.42867 22.54853 22.56335 22.60279 22.62334 22.64599 22.64885 31.31945 31.44404 31.47178 31.49533 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00007 0.00023 0.00002 -0.00006 -0.00005 -0.00001 -0.00005 0.00173 0.01392 -0.00366 0.05065 -0.09417 -0.11904 0.03007 0.39729 -0.19611 0.05454 -0.20583 -0.06495 -0.02482 -0.04114 -0.00531 0.07740 -0.00263 0.05008 -0.02117 -0.01771 0.02783 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0.81402 0.72438 0.77944 0.86996 0.71658 0.93550 0.11574 0.21537 0.29710 1.17429 0.81420 0.72455 0.63859 0.87655 0.84473 0.94041 0.07983 0.10814 0.21998 1.17430 0.81421 0.72459 0.62472 0.83651 0.89291 0.93050 0.03109 0.10798 0.18280 1.17428 0.81427 0.72217 0.62824 0.85380 0.90884 0.89804 0.07087 0.16203 0.15582 1.17430 0.81427 0.72368 0.63165 0.90488 0.84634 0.90476 0.16739 0.06226 0.17738 1.17443 0.81418 0.78845 0.23500 0.81517 0.81841 0.91488 0.05506 0.17279 -0.04812 1.17415 0.81439 0.72551 0.69998 0.96339 0.93164 0.85610 0.25003 0.18421 0.12818 0.51314 0.22753 0.50780 0.16351 0.51258 0.26776 0.50935 0.24411 0.51181 0.25110 0.51102 0.26642 0.51279 0.28996 0.51318 0.26675 0.51220 0.27656 0.51331 0.26786 0.50329 0.23758 0.50563 0.25888 0.50345 0.21982 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 I N N N N C C C C C C C C H H H H H H H H H H H H H 0.045299 -0.216250 -0.056642 -0.145648 -0.098070 -0.014672 -0.642648 -0.421268 -0.319602 -0.388365 -0.406911 0.259746 -0.727573 0.259331 0.328689 0.219653 0.246546 0.237085 0.222567 0.197249 0.220061 0.211238 0.218835 0.259131 0.235484 0.276733 0.00000 2.34025382e+00 -3.59288714e-01 -1.78070442e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9483 -0.9132 -4.5261 7.5301 -101.8684 -95.5659 -92.4683 -6.0461 10.1568 0.8416 -5.2342 1.0683 4.1659 -6.0461 10.1568 0.8416 39.4531 -132.6407 -16.1691 -18.1991 -33.5264 -21.4292 -10.3052 -38.5508 -5.0981 -1.4764 -2484.6295 -1471.4866 -545.1849 -65.2431 34.9536 -70.9790 -33.4174 5.9889 -18.4974 -643.1998 -475.6349 -354.0163 -1.9198 -5.0554 -22.8245 0 -542.3355215 3.262E-9 6.25E-5 -3.8915101,0.7942444,3.0972658,-4.4951039,7.5513021,0.6257193 C01 [X(C8H13I1N4)] 2.3402538 -0.3592887 -1.7807044 @ 0.000046280 -0.000000794 0.000020626 0.000024541 0.000046842 -0.000346183 -0.000191493 -0.000036454 0.000144380 0.000036276 0.000130100 -0.000024162 0.000026413 -0.000073479 0.000181011 -0.000047701 0.000044855 -0.000050271 0.000004551 -0.000026535 -0.000013848 0.000020788 0.000005643 0.000118724 0.000060751 0.000039797 -0.000056587 0.000015798 -0.000025947 -0.000017638 -0.000016079 -0.000059352 0.000039760 0.000108378 0.000004046 0.000022084 -0.000018057 -0.000004910 -0.000051761 0.000000750 -0.000028332 -0.000009383 -0.000024466 0.000023008 0.000008032 -0.000006461 -0.000000571 -0.000003791 0.000006616 0.000002722 -0.000013689 -0.000017530 -0.000013364 0.000017960 -0.000007038 -0.000022112 0.000004940 -0.000014787 -0.000002461 0.000000167 -0.000027976 0.000006029 0.000037803 -0.000021818 0.000000736 0.000020910 -0.000009102 0.000006807 -0.000003787 0.000008542 -0.000007729 -0.000001960 0.000039806 0.000016448 -0.000004695 0.000003019 -0.000024990 -0.000018643 279.01686999999987 AuxInfo=1/0/N:13,11,10,9,8,12,7,6,1,4,5,3,2/CRV:6.3,10.2,11.2,12.2/rA:26INN2N2N2CCCCCCC3CHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s1s6;s6;s7;s8;s9s10;s2s4;s12;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000275928 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13IN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.01686999999987 0 1 AuxInfo=1/0/N:13,11,10,9,8,12,7,6,1,4,5,3,2/CRV:6.3,10.2,11.2,12.2/rA:26INN2N2N2CCCCCCC3CHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s1s6;s6;s7;s8;s9s10;s2s4;s12;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10092.inp" -scrdir="/scratch/" chk=000275928-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 000275928 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 26 127 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 14.0030740 14.0030740 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 5 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000471 0.000132 0.102482 0.033375 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.168146e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.8355225908 157 359 157 48 48 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 26 26 26 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 0 279.01686999999987 AuxInfo=1/0/N:13,11,10,9,8,12,7,6,1,4,5,3,2/CRV:6.3,10.2,11.2,12.2/rA:26INN2N2N2CCCCCCC3CHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s1s6;s6;s7;s8;s9s10;s2s4;s12;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.431314 0.000000 4.088649 1.409813 0.000000 4.753284 2.221093 2.267915 0.000000 4.803595 2.194570 1.345862 1.412175 0.000000 3.136023 1.475411 2.492985 3.673405 3.591187 0.000000 2.246226 2.501359 3.067911 4.566125 4.254373 1.545243 0.000000 4.573129 2.477531 3.021818 4.506762 4.191826 1.559094 2.543862 0.000000 3.111484 3.866275 4.478657 6.021447 5.727439 2.558637 1.537979 2.976831 0.000000 5.057030 3.853323 4.450933 5.979815 5.685115 2.567542 2.974269 1.543332 2.547424 0.000000 4.554490 4.338446 4.777265 6.547866 6.103941 2.995737 2.541094 2.539656 1.552303 1.544309 0.000000 3.937793 1.377668 2.270993 1.362044 2.221661 2.600046 3.655397 3.618169 4.999911 4.975018 5.586802 0.000000 4.242485 2.561813 3.721356 2.539341 3.676601 3.236886 4.322263 4.313149 5.435707 5.429458 6.132186 1.494141 0.000000 3.213414 2.089805 3.384251 4.005080 4.278087 1.106465 2.172672 2.190741 2.833297 2.845949 3.411814 2.713016 2.789893 0.000000 2.710292 2.695718 2.710107 4.567222 3.933620 2.183027 1.102831 2.870991 2.206214 3.451815 2.881805 3.947916 4.908717 3.082551 0.000000 5.312492 2.701921 3.326551 4.378162 4.253475 2.178656 3.493129 1.106261 3.977893 2.198116 3.509118 3.519849 4.075109 2.492357 3.861320 0.000000 4.910568 2.676974 2.657634 4.527508 3.878383 2.174191 2.813842 1.105800 3.387917 2.187448 2.819068 3.929680 4.919732 3.086998 2.697303 1.779463 0.000000 3.208736 4.665577 5.109367 6.725375 6.338173 3.507850 2.171646 3.977920 1.104185 3.510842 2.199401 5.795683 6.276979 3.830508 2.506431 5.022674 4.210770 0.000000 3.204711 4.208094 5.090846 6.310390 6.253023 2.839096 2.176750 3.386812 1.107630 2.818177 2.185615 5.139245 5.263113 2.664926 3.107454 4.207839 4.066511 1.778161 0.000000 5.173795 4.201366 5.070894 6.274688 6.218238 2.853115 3.388124 2.187418 2.821640 1.109593 2.181302 5.119634 5.261468 2.684334 4.121777 2.519783 3.103845 3.831033 2.639090 0.000000 6.125037 4.647746 5.068083 6.661676 6.272776 3.519952 3.977548 2.176135 3.512883 1.105836 2.191858 5.759281 6.268159 3.847543 4.284449 2.532225 2.505174 4.362104 3.830247 1.778152 0.000000 4.905049 4.519066 4.621939 6.638090 5.966435 3.402353 2.821470 2.815752 2.191433 2.182309 1.108304 5.863161 6.638092 4.085889 2.719659 3.832563 2.643012 2.519842 3.100868 3.095820 2.507917 0.000000 5.289404 5.395092 5.882465 7.613169 7.206779 3.999539 3.492350 3.506022 2.179308 2.194469 1.105930 6.598791 7.019508 4.239472 3.877794 4.362645 3.834864 2.524019 2.493344 2.506273 2.548487 1.779710 0.000000 3.530406 2.911776 4.150874 3.256640 4.270561 3.275267 4.046466 4.582201 5.059140 5.497949 5.985639 2.155408 1.104933 2.665215 4.756076 4.555365 5.261710 5.803812 4.760347 5.244789 6.451604 6.574703 6.801807 0.000000 4.859696 2.933309 4.177522 3.268782 4.293426 3.281024 4.574250 4.055110 5.473478 5.047301 5.967749 2.166117 1.105240 2.649981 5.264742 3.609487 4.809347 6.426116 5.199749 4.737022 5.798595 6.568161 6.780372 1.791037 0.000000 5.036632 3.419695 4.364297 2.631387 3.985047 4.289340 5.337160 5.318621 6.506632 6.492805 7.219021 2.116256 1.100324 3.890172 5.843117 4.992899 5.849957 7.312524 6.335305 6.325523 7.291774 7.689019 8.117474 1.790457 1.788661 0.000000 C8H13IN4 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 0 279.01686999999987 AuxInfo=1/0/N:13,11,10,9,8,12,7,6,1,4,5,3,2/CRV:6.3,10.2,11.2,12.2/rA:26INN2N2N2CCCCCCC3CHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s1s6;s6;s7;s8;s9s10;s2s4;s12;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5498325 0.4747264 0.3014256 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= 5356 NPrTT= 26632 LenC2= 5129 LenP2D= 17845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.65D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -542.124914247334 -542.139258801104 -0.014344553770 -542.288036212400 -0.148777411297 -542.235448257603 0.052587954797 -542.330687013720 -0.095238756117 -542.335310522228 -0.004623508507 -542.335448371242 -0.000137849015 -542.335531095099 -0.000082723857 -542.335535452814 -0.000004357714 -542.335535851369 -0.000000398555 -542.335535936288 -0.000000084919 -542.335535940246 -0.000000003958 -542.335535940872 -0.000000000626 -542.335535940907 -0.000000000035 -542.335535940909 -0.000000000002 -542.335535941 15 5.318279301755e+02 -2.833234548914e+03 9.702355602064e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990176. IVT= 94693 IEndB= 94693 NGot= 402653184 MDV= 325635086 LenX= 325635086 LenY= 325609996 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652763 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78903311. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 6.46D-15 1.23D-09 XBig12= 2.05D+02 7.84D+00. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.46D-15 1.23D-09 XBig12= 1.28D+02 3.16D+00. 78 vectors produced by pass 2 Test12= 6.46D-15 1.23D-09 XBig12= 5.28D-01 8.54D-02. 78 vectors produced by pass 3 Test12= 6.46D-15 1.23D-09 XBig12= 1.93D-04 1.28D-03. 47 vectors produced by pass 4 Test12= 6.46D-15 1.23D-09 XBig12= 1.70D-08 1.29D-05. 6 vectors produced by pass 5 Test12= 6.46D-15 1.23D-09 XBig12= 2.36D-12 1.91D-07. 1 vectors produced by pass 6 Test12= 6.46D-15 1.23D-09 XBig12= 5.43D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.532 12.928 147.100 0.916 -5.941 106.933 222.854 31.195 256.329 6.178 -23.729 208.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206.800S 2018-03-19T20:33:22.000+01:00 -14.09883 -14.06862 -14.05471 -14.02598 -9.99224 -9.98813 -9.97332 -9.92635 -9.92583 -9.92561 -9.91957 -9.91885 -1.04148 -0.87876 -0.82185 -0.78781 -0.71474 -0.71068 -0.68447 -0.63558 -0.61421 -0.59145 -0.57101 -0.54432 -0.52757 -0.49059 -0.44917 -0.44004 -0.42452 -0.41845 -0.41064 -0.39237 -0.38647 -0.38185 -0.37109 -0.35965 -0.34394 -0.33414 -0.31451 -0.31189 -0.30040 -0.29238 -0.27004 -0.26097 -0.24642 -0.23801 -0.23392 -0.23161 -0.08556 -0.06677 -0.02710 0.01975 0.03483 0.04297 0.06320 0.07390 0.07638 0.08372 0.09422 0.09966 0.10238 0.11628 0.11919 0.12507 0.13289 0.14041 0.15474 0.15760 0.16571 0.16771 0.17015 0.18145 0.18642 0.18804 0.19815 0.20465 0.21328 0.21927 0.22986 0.25016 0.25934 0.27509 0.28084 0.28975 0.29255 0.29958 0.30712 0.33154 0.34303 0.35815 0.37486 0.37979 0.39579 0.39728 0.41317 0.43255 0.43697 0.44535 0.45305 0.46021 0.46560 0.47718 0.48418 0.49853 0.51534 0.54368 0.55581 0.59052 0.63442 0.63804 0.65703 0.67870 0.69182 0.76588 0.77875 0.79059 0.81947 0.83885 0.85378 0.89787 0.92736 0.92790 0.94950 0.96658 0.98632 1.02601 1.03440 1.05497 1.06757 1.07362 1.09819 1.12807 1.14633 1.15679 1.15815 1.18217 1.20532 1.26955 1.30837 1.34032 1.36282 1.38328 1.39572 1.50555 13.12102 22.38840 22.42867 22.54853 22.56335 22.60280 22.62334 22.64599 22.64886 31.31945 31.44403 31.47178 31.49533 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 I N N N N C C C C C C C C H H H H H H H H H H H H H 0.045262 -0.216141 -0.056616 -0.145639 -0.098065 -0.015380 -0.641996 -0.421301 -0.319646 -0.388008 -0.407108 0.259642 -0.727567 0.259498 0.328575 0.219686 0.246539 0.237082 0.222549 0.197145 0.220011 0.211265 0.218869 0.259140 0.235477 0.276726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I N N N N C C C C C C C C 0.045262 -0.216141 -0.056616 -0.145639 -0.098065 0.244119 -0.313421 0.044924 0.139985 0.029149 0.023027 0.259642 0.043776 0.00000 1.97602251e+00 1.19970249e+00 1.85295824e+00 1.35531618e+02 1.29282215e+01 1.47100092e+02 9.16268610e-01 -5.94098492e+00 1.06932656e+02 -15.6991 -8.7613 -0.0005 -0.0004 -0.0004 7.2509 45.2298 57.3594 76.5696 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 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 45.1467 57.0989 76.4968 120.5425 131.1124 159.3936 176.6566 205.2771 253.7039 279.8924 311.8817 343.8286 404.4579 412.7021 457.4668 496.3560 638.4169 663.8628 673.4610 680.6789 746.3128 803.1178 836.3175 863.5983 897.9413 904.4676 940.1576 949.1059 968.7936 1000.6189 1016.1795 1044.8961 1054.3999 1056.9827 1088.0947 1103.2307 1124.1648 1138.1342 1179.3630 1204.9413 1212.5449 1245.4401 1257.2785 1280.3230 1310.7033 1316.4066 1322.2173 1337.3013 1345.5309 1355.1150 1370.7558 1401.4059 1463.7715 1465.9260 1468.8346 1472.3000 1473.2576 1477.6615 1492.4399 2975.4437 2985.2837 2993.5421 2995.1848 2999.6132 3017.2110 3044.3598 3050.6319 3062.4237 3066.3214 3074.5990 3080.9859 3125.1975 5.3778 6.6404 3.6386 3.3591 1.0762 4.5174 5.3269 2.8333 4.0623 4.0911 1.8046 2.9653 3.6975 3.7801 2.9435 2.4829 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