Gaussian 09 GINC-KIMIK2070 CBGUSER 000255023 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:20,15,16,13,14,21,18,10,11,8,9,19,7,12,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9;s10s13;s11s14;s1s12;s12;s17;s18;s19s20;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;s21;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19507.inp" -scrdir="/scratch/" chk=000255023.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 000255023 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 17 35 36 3 4 7 5 8 6 9 6 10 11 12 22 13 23 14 24 15 25 16 26 17 18 15 27 16 28 29 30 19 20 31 21 32 21 33 34 1.4112 1.0106 1.008 1.4895 1.4854 1.3403 1.434 1.3844 1.4362 1.3842 1.4721 1.3843 1.3837 1.4702 1.096 1.4094 1.0871 1.4098 1.0903 1.4089 1.087 1.4091 1.0866 1.4206 1.4006 1.3928 1.0888 1.3922 1.0891 1.089 1.0887 1.4129 1.3966 1.0907 1.3927 1.0865 1.399 1.0864 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 17 17 35 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 13 4 4 14 5 5 15 6 6 16 7 7 17 8 8 15 9 9 16 10 10 13 11 11 14 1 1 12 12 12 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 36 36 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 18 18 15 27 27 16 28 28 13 29 29 14 30 30 12 19 19 20 31 31 21 32 32 21 33 33 20 34 34 117.0187 116.881 112.9659 105.2956 124.7753 129.9287 109.2858 130.3708 120.3433 109.1772 130.7806 120.0394 108.0177 120.7951 131.1871 108.2228 121.0053 130.7712 126.4324 120.1433 113.4161 118.5744 121.3552 120.0702 118.6862 121.2443 120.069 118.3963 121.1692 120.4344 118.3692 121.2173 120.4134 121.8857 118.9833 119.0859 120.9751 119.1313 119.8936 121.083 118.9716 119.9454 120.9156 119.1749 119.9094 120.816 119.2018 119.9822 121.0419 119.1605 119.6605 120.9539 119.2585 119.7875 119.941 120.0006 120.0504 119.75 120.0661 120.1837 120.5903 119.6136 119.7962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 35 35 36 36 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 22 22 3 3 23 23 4 4 24 24 5 5 25 25 6 6 26 26 7 7 18 18 7 7 17 17 8 8 27 27 9 9 28 28 1 1 12 12 12 12 31 31 17 17 32 32 18 18 33 33 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 19 12 19 5 8 5 8 6 9 6 9 12 22 12 22 6 10 6 10 13 23 13 23 5 11 5 11 14 24 14 24 4 11 4 11 15 25 15 25 16 26 16 26 17 18 17 18 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 1 19 1 19 20 31 20 31 10 29 10 29 11 30 11 30 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 17.0634 -167.2064 155.6137 -28.6561 -0.3219 179.786 179.8888 -0.0033 0.2106 -179.1607 179.9849 0.6136 -179.5218 1.5958 0.7433 -178.1392 0.3123 -179.8065 -179.7829 0.0983 179.7989 -0.3494 -0.0832 179.7685 -0.0274 -179.7641 179.4226 -0.314 179.6275 -0.6246 0.3135 -179.9386 -0.1768 179.5252 179.9588 -0.3393 -0.0377 -179.9757 179.8123 -0.1257 0.1028 -179.975 -179.567 0.3553 75.8965 -106.5696 -105.1567 72.3772 0.0114 179.9484 -179.8423 0.0948 -0.1166 179.8271 -179.8675 0.0762 -0.0346 -179.9708 179.9039 -0.0323 0.0976 -179.9567 -179.8253 0.1204 -8.2684 176.0225 174.2002 -1.5089 -177.0275 3.0787 0.5763 -179.3175 0.0489 179.9845 -179.8877 0.048 -0.0934 179.9613 179.9635 0.0182 -174.3468 4.629 1.4434 -179.5808 0.4363 -179.7129 -179.6705 0.1803 -0.4298 179.5455 -179.4051 0.5702 -0.5148 179.51 179.6346 -0.3407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10969 LenP2D= 35821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.29D-05 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00587 0.00713 0.01196 0.01511 0.01546 0.01648 0.01715 0.01747 0.01772 0.01811 0.01833 0.01955 0.02031 0.02034 0.02036 0.02055 0.02078 0.02081 0.02084 0.02086 0.02090 0.02106 0.02120 0.02132 0.02135 0.02137 0.02152 0.02171 0.02185 0.02192 0.02194 0.02467 0.06503 0.13401 0.15969 0.15997 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16010 0.16016 0.16050 0.16170 0.16300 0.21843 0.21998 0.22002 0.22224 0.22565 0.22628 0.22937 0.23245 0.24405 0.24541 0.24837 0.24908 0.25007 0.25159 0.30838 0.32200 0.34130 0.34482 0.34735 0.34809 0.34863 0.34921 0.34934 0.34954 0.35006 0.35116 0.35158 0.35182 0.35197 0.35236 0.35433 0.36097 0.37029 0.38199 0.40828 0.41307 0.41433 0.41448 0.43270 0.43775 0.44515 0.45145 0.45298 0.45466 0.45783 0.46014 0.46500 0.46770 0.46977 0.47694 0.48305 0.49543 0.58505 0.61834 RFO step: Lambda=-6.28808690D-08. 1 2 0.00017963 0.00000008 0.00000543 0.00000543 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.62313 1.92126 1.92033 2.81800 2.81156 2.61393 2.70669 2.66515 2.72017 2.67270 2.78521 2.66375 2.66128 2.77891 2.08113 2.67524 2.07130 2.67680 2.06510 2.67461 2.07061 2.67620 2.07062 2.72983 2.69804 2.68107 2.07072 2.67773 2.07051 2.07061 2.07097 2.70100 2.65422 2.07338 2.65275 2.07382 2.68250 2.06807 2.07103 2.11663 2.10020 2.06535 1.84189 2.14790 2.29140 1.90704 2.28027 2.09552 1.89781 2.29546 2.08688 1.88443 2.10859 2.29012 1.89312 2.11080 2.27853 2.30607 2.00341 1.97364 2.07788 2.11570 2.08960 2.08009 2.11101 2.09184 2.07368 2.11177 2.09774 2.07571 2.10921 2.09814 2.16902 2.05340 2.05531 2.10699 2.08939 2.08680 2.10984 2.08512 2.08820 2.10363 2.09235 2.08720 2.10228 2.09159 2.08920 2.12635 2.07758 2.07837 2.14018 2.05619 2.08641 2.11625 2.07316 2.09368 2.07501 2.10340 2.10477 2.09898 2.08665 2.09747 -0.10049 3.08676 3.09019 -0.00576 -0.02949 3.14127 -3.11016 0.06060 0.02003 -3.03530 3.09367 0.03834 -2.99427 0.16030 0.22547 -2.90315 0.02773 -3.12242 -3.13943 -0.00639 3.12387 -0.01336 0.01410 -3.12314 -0.00378 -3.10822 3.06358 -0.04087 3.08084 -0.03656 0.03319 -3.08421 -0.01489 3.08477 3.13648 -0.04705 -0.00368 3.13966 3.12709 -0.01276 0.01661 -3.14156 -3.07861 0.04641 0.76981 -2.48657 -2.38459 0.64222 -0.01199 3.13440 3.12531 -0.01148 -0.00245 -3.13776 3.11522 -0.02008 0.00587 -3.13883 -3.13745 0.00103 0.01463 3.13934 -3.11050 0.01421 -0.00138 3.09454 -3.02808 0.06784 -3.10645 0.06592 -0.07201 3.10036 0.00197 -3.13652 3.13877 0.00028 -0.02201 3.13645 3.11329 -0.01144 3.07110 -0.05607 -0.02611 3.12991 0.03127 -3.11261 3.14158 -0.00230 -0.01592 3.14022 3.11108 -0.01597 0.01401 3.14097 -3.12530 0.00166 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00005 0.00003 -0.00007 0.00004 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00007 -0.00001 -0.00008 0.00000 -0.00007 -0.00001 -0.00007 -0.00001 0.00008 -0.00009 0.00005 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00015 -0.00002 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00015 -0.00001 0.00015 0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00006 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 -0.00020 0.00003 0.00013 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00000 0.00005 -0.00005 0.00001 0.00004 -0.00006 0.00003 0.00011 -0.00016 -0.00003 0.00002 0.00001 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0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00004 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00007 0.00006 0.00000 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00009 -0.00007 -0.00003 -0.00003 -0.00005 0.00006 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00006 -0.00003 -0.00005 0.00008 -0.00001 -0.00004 0.00005 -0.00003 -0.00007 0.00010 -0.00001 -0.00010 0.00011 -0.00003 0.00015 -0.00009 0.00002 0.00008 -0.00010 0.00001 0.00009 -0.00010 0.00000 0.00010 -0.00010 -0.00001 0.00011 -0.00010 -0.00001 -0.00009 0.00010 0.00006 -0.00004 -0.00002 -0.00003 0.00008 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00012 0.00022 0.00039 -0.00032 -0.00001 0.00006 0.00038 0.00024 0.00016 -0.00019 -0.00027 0.00020 0.00004 0.00070 0.00054 0.00028 0.00017 0.00001 -0.00011 -0.00025 -0.00009 0.00009 0.00026 -0.00008 -0.00004 -0.00001 0.00003 0.00013 -0.00001 0.00005 -0.00009 -0.00013 -0.00017 0.00000 -0.00004 0.00005 0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00054 -0.00029 -0.00038 -0.00013 -0.00003 0.00005 -0.00018 -0.00011 -0.00009 -0.00009 0.00005 0.00005 0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00006 0.00002 0.00007 0.00015 -0.00002 -0.00011 -0.00028 -0.00009 -0.00004 0.00014 0.00019 -0.00003 -0.00001 -0.00010 -0.00008 0.00005 0.00001 0.00006 0.00001 0.00005 0.00016 0.00021 0.00032 0.00008 0.00005 0.00003 0.00000 0.00001 -0.00006 -0.00010 -0.00017 -0.00015 -0.00008 -0.00012 -0.00005 -0.00006 0.00001 0.00000 0.00006 0.00003 -0.00003 -0.00007 0.00006 -0.00008 0.00007 0.00000 0.00005 0.00007 0.00003 -0.00001 -0.00008 0.00000 -0.00009 0.00002 -0.00008 0.00000 -0.00009 -0.00001 0.00011 -0.00014 0.00009 0.00000 0.00010 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00004 0.00000 -0.00007 -0.00001 0.00001 -0.00001 -0.00005 0.00003 -0.00004 -0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00004 0.00001 -0.00006 -0.00010 0.00002 0.00008 -0.00002 -0.00008 0.00010 -0.00003 -0.00008 0.00011 -0.00003 -0.00010 0.00014 -0.00002 -0.00012 0.00015 -0.00023 0.00018 0.00004 0.00002 0.00013 -0.00015 0.00001 0.00015 -0.00016 0.00000 0.00015 -0.00015 0.00001 0.00016 -0.00016 0.00002 0.00001 -0.00007 0.00003 -0.00001 -0.00002 0.00002 0.00004 -0.00007 -0.00005 0.00001 0.00004 0.00003 -0.00006 0.00003 -0.00041 0.00039 0.00042 0.00123 -0.00053 -0.00016 0.00009 0.00046 0.00047 0.00011 -0.00023 -0.00058 -0.00047 -0.00023 0.00033 0.00057 0.00039 0.00022 0.00007 -0.00011 -0.00032 -0.00007 0.00008 0.00033 -0.00024 -0.00022 0.00006 0.00009 0.00036 0.00013 -0.00003 -0.00025 -0.00009 -0.00012 0.00011 0.00008 0.00006 0.00014 -0.00017 -0.00008 -0.00006 -0.00008 -0.00003 -0.00005 -0.00003 -0.00010 -0.00027 -0.00034 -0.00001 0.00011 -0.00026 -0.00014 -0.00006 -0.00010 0.00016 0.00012 0.00002 0.00000 -0.00007 -0.00009 -0.00003 0.00002 -0.00001 0.00005 0.00033 -0.00047 0.00039 -0.00041 0.00018 0.00025 0.00010 0.00016 -0.00004 -0.00002 -0.00016 -0.00014 0.00009 0.00003 0.00013 0.00007 -0.00036 -0.00029 0.00041 0.00048 0.00022 0.00008 0.00015 0.00002 -0.00009 -0.00011 -0.00016 -0.00018 -0.00022 -0.00021 -0.00009 -0.00007 2.62307 1.92127 1.92033 2.81806 2.81159 2.61390 2.70662 2.66521 2.72008 2.67277 2.78521 2.66381 2.66135 2.77894 2.08112 2.67517 2.07130 2.67670 2.06512 2.67453 2.07061 2.67611 2.07061 2.72994 2.69790 2.68117 2.07072 2.67784 2.07051 2.07061 2.07097 2.70096 2.65428 2.07338 2.65279 2.07383 2.68243 2.06806 2.07103 2.11662 2.10015 2.06538 1.84185 2.14788 2.29142 1.90706 2.28025 2.09552 1.89780 2.29547 2.08690 1.88440 2.10863 2.29011 1.89316 2.11081 2.27847 2.30597 2.00343 1.97372 2.07785 2.11562 2.08970 2.08006 2.11093 2.09194 2.07364 2.11167 2.09788 2.07569 2.10908 2.09829 2.16879 2.05358 2.05536 2.10700 2.08952 2.08665 2.10985 2.08527 2.08805 2.10364 2.09250 2.08705 2.10228 2.09175 2.08903 2.12637 2.07759 2.07831 2.14021 2.05618 2.08639 2.11627 2.07320 2.09362 2.07497 2.10341 2.10481 2.09901 2.08659 2.09750 -0.10090 3.08715 3.09061 -0.00453 -0.03002 3.14111 -3.11007 0.06105 0.02050 -3.03519 3.09344 0.03775 -2.99474 0.16007 0.22579 -2.90258 0.02813 -3.12220 -3.13936 -0.00650 3.12355 -0.01343 0.01418 -3.12280 -0.00402 -3.10844 3.06365 -0.04078 3.08120 -0.03643 0.03316 -3.08447 -0.01498 3.08466 3.13658 -0.04696 -0.00362 3.13980 3.12692 -0.01284 0.01655 3.14155 -3.07864 0.04636 0.76977 -2.48667 -2.38486 0.64188 -0.01199 3.13451 3.12506 -0.01162 -0.00251 -3.13785 3.11539 -0.01996 0.00589 -3.13883 -3.13752 0.00094 0.01460 3.13936 -3.11050 0.01426 -0.00105 3.09407 -3.02769 0.06743 -3.10626 0.06616 -0.07191 3.10052 0.00192 -3.13654 3.13861 0.00015 -0.02192 3.13648 3.11342 -0.01137 3.07074 -0.05636 -0.02570 3.13039 0.03149 -3.11253 -3.14146 -0.00229 -0.01601 3.14011 3.11092 -0.01615 0.01378 3.14076 -3.12539 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.000661 0.000180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229719e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 17 35 36 3 4 7 5 8 6 9 6 10 11 12 22 13 23 14 24 15 25 16 26 17 18 15 27 16 28 29 30 19 20 31 21 32 21 33 34 1.3881 1.0167 1.0162 1.4912 1.4878 1.3832 1.4323 1.4103 1.4394 1.4143 1.4739 1.4096 1.4083 1.4705 1.1013 1.4157 1.0961 1.4165 1.0928 1.4153 1.0957 1.4162 1.0957 1.4446 1.4277 1.4188 1.0958 1.417 1.0957 1.0957 1.0959 1.4293 1.4046 1.0972 1.4038 1.0974 1.4195 1.0944 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 17 17 35 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 13 4 4 14 5 5 15 6 6 16 7 7 17 8 8 15 9 9 16 10 10 13 11 11 14 1 1 12 12 12 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 36 36 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 18 18 15 27 27 16 28 28 13 29 29 14 30 30 12 19 19 20 31 31 21 32 32 21 33 33 20 34 34 121.274 120.3326 118.3356 105.5325 123.0656 131.2875 109.2654 130.6501 120.0644 108.7365 131.5201 119.5696 107.9701 120.8134 131.2143 108.4677 120.9398 130.5502 132.1283 114.7869 113.0812 119.0536 121.2208 119.725 119.1803 120.9517 119.8535 118.8129 120.9954 120.1916 118.9296 120.8487 120.2148 124.2758 117.6511 117.7609 120.7214 119.7134 119.5646 120.8849 119.4689 119.6453 120.5293 119.8829 119.5875 120.4515 119.8393 119.7021 121.8307 119.0366 119.082 122.6231 117.8113 119.5424 121.2522 118.7834 119.9592 118.8894 120.5159 120.5945 120.2626 119.5562 120.176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 35 35 36 36 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 22 22 3 3 23 23 4 4 24 24 5 5 25 25 6 6 26 26 7 7 18 18 7 7 17 17 8 8 27 27 9 9 28 28 1 1 12 12 12 12 31 31 17 17 32 32 18 18 33 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 17 17 17 17 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 19 12 19 5 8 5 8 6 9 6 9 12 22 12 22 6 10 6 10 13 23 13 23 5 11 5 11 14 24 14 24 4 11 4 11 15 25 15 25 16 26 16 26 17 18 17 18 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 1 19 1 19 20 31 20 31 10 29 10 29 11 30 11 30 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -5.7576 176.8581 177.0546 -0.3298 -1.6897 179.9814 -178.1993 3.4719 1.1475 -173.9101 177.2541 2.1965 -171.5591 9.1845 12.9183 -166.3382 1.5891 -178.9012 -179.8759 -0.3662 178.9847 -0.7655 0.8076 -178.9426 -0.2164 -178.0882 175.5304 -2.3414 176.5191 -2.0949 1.9017 -176.7123 -0.853 176.7445 179.7068 -2.6957 -0.2108 179.8891 179.1692 -0.7309 0.9517 180.0021 -176.3913 2.6591 44.1066 -142.4698 -136.6272 36.7964 -0.6867 179.588 179.0673 -0.6579 -0.1403 -179.7802 178.4892 -1.1507 0.3365 -179.8419 -179.7626 0.059 0.8383 179.8707 -178.2183 0.8141 -0.0791 177.3041 -173.496 3.8872 -177.9864 3.7767 -4.1259 177.6373 0.1127 -179.7094 179.8384 0.0163 -1.2611 179.7052 178.3782 -0.6555 175.9611 -3.2124 -1.496 179.3305 1.7915 -178.3395 -180.001 -0.132 -0.9122 179.9211 178.2517 -0.915 0.8026 179.9641 -179.0663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 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0 0 0 0 254.22069999999985 AuxInfo=1/0/N:20,15,16,13,14,21,18,10,11,8,9,19,7,12,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9;s10s13;s11s14;s1s12;s12;s17;s18;s19s20;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;s21;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.241641 0.000000 4.493342 1.491221 0.000000 3.258080 1.487815 2.371832 0.000000 5.073721 2.384269 1.432320 2.363979 0.000000 4.453534 2.379384 2.350838 1.439450 1.473870 0.000000 3.005046 1.383233 2.527429 2.615878 3.700734 3.736996 0.000000 5.440669 2.636834 1.410336 3.762252 2.462635 3.688426 3.166633 0.000000 3.080505 2.646450 3.766986 1.414334 3.698467 2.466104 3.338362 5.135582 0.000000 6.377309 3.722695 2.471223 3.749068 1.409598 2.626209 4.960761 2.860946 5.029737 0.000000 5.255647 3.717955 3.732131 2.477857 2.618084 1.408289 5.025223 5.016278 2.861970 3.318561 0.000000 2.475624 2.608585 3.947250 3.360681 4.990853 4.715947 1.470534 4.619666 3.505064 6.319459 5.830998 0.000000 6.670934 3.877084 2.435648 4.745826 2.815438 4.267588 4.567358 1.415678 6.156605 2.460925 5.403383 6.025666 0.000000 4.154068 3.882814 4.741624 2.441386 4.268814 2.815645 4.729874 6.150494 1.416499 5.408615 2.459166 4.900148 6.982871 0.000000 7.071227 4.297426 2.825440 4.742064 2.431707 3.859744 5.301342 2.463571 6.114479 1.415341 4.710868 6.748654 1.418763 6.672766 0.000000 5.118176 4.298860 4.731585 2.833500 3.856543 2.432770 5.421103 6.105123 2.464745 4.713096 1.416183 5.897896 6.670638 1.416994 6.086500 0.000000 1.388101 3.321939 4.719465 3.632556 5.542849 5.010349 2.577192 5.549697 3.406570 6.901931 5.929813 1.444563 6.904975 4.652767 7.486172 5.770684 0.000000 3.744730 3.752232 4.962178 4.572958 6.101941 5.908142 2.479850 5.419470 4.629497 7.382690 7.019490 1.427742 6.824809 5.981240 7.684985 7.043173 2.458969 0.000000 2.428107 4.709692 6.126734 4.927569 6.947375 6.329045 3.856822 6.915454 4.434264 8.318165 7.135653 2.477266 8.290653 5.525759 8.907760 6.781662 1.429308 2.805641 0.000000 4.246062 5.017337 6.306252 5.650092 7.389135 7.050500 3.794476 6.801921 5.427384 8.707032 8.052509 2.484634 8.211908 6.677682 9.061290 7.883639 2.860762 1.404551 2.448283 0.000000 3.719569 5.399620 6.794899 5.786518 7.746953 7.220929 4.327603 7.448808 5.330604 9.113620 8.091416 2.860600 8.860485 6.462461 9.602138 7.753559 2.468885 2.431927 1.403774 1.419517 0.000000 3.919140 2.098443 2.676261 3.523032 4.051420 4.433857 1.101285 2.790849 4.388279 5.125149 5.796053 2.155246 4.190008 5.756326 5.170179 6.346493 3.403703 2.674395 4.557994 4.044744 4.814668 0.000000 5.460619 2.956323 2.189291 4.319264 3.465166 4.539399 2.981206 1.096086 5.595005 3.956853 5.919197 4.325055 2.178150 6.756665 3.452357 6.895511 5.370481 4.925792 6.646148 6.285558 7.034849 2.265289 0.000000 2.662680 2.968131 4.326727 2.187329 4.548272 3.465117 3.191295 5.595502 1.092805 5.930325 3.954261 2.901406 6.761233 2.177565 6.902623 3.450505 2.661000 3.896589 3.492323 4.508128 4.322932 4.269308 5.863028 0.000000 7.021176 4.569088 3.469456 4.289936 2.185939 2.949858 5.879816 3.956639 5.412353 1.095718 3.158411 7.173034 3.453346 5.512233 2.182562 4.566074 7.647534 8.278696 9.043866 9.568236 9.901804 6.141036 5.052489 6.408145 0.000000 6.244948 4.561054 4.266834 3.475253 2.934194 2.183211 5.918453 5.393701 3.957559 3.149175 1.095725 6.832893 5.501007 3.451674 4.556725 2.183575 6.970370 8.017480 8.202848 9.096023 9.166936 6.592487 6.392704 5.049640 2.635572 0.000000 7.496680 4.797761 3.429502 5.783211 3.911157 5.361768 5.294711 2.177770 7.188792 3.448532 6.493272 6.720378 1.095778 8.060336 2.178935 7.766134 7.661707 7.393397 9.008868 8.769967 9.496940 4.731768 2.502319 7.735015 4.351356 6.552038 0.000000 4.549857 4.803739 5.779151 3.433234 5.362415 3.911141 5.477952 7.181997 2.175771 6.497537 3.447600 5.393919 8.059270 1.095666 7.767177 2.178125 4.973644 6.363955 5.593667 6.856619 6.494259 6.538047 7.729732 2.499574 6.562359 4.350856 9.130935 0.000000 8.117325 5.391904 3.921071 5.777588 3.427483 4.785926 6.387338 3.450605 7.124948 2.179248 5.460430 7.838235 2.179137 7.583055 1.095722 6.868544 8.569659 8.755376 9.993010 10.137387 10.692066 6.209487 4.348059 7.951867 2.512293 5.117564 2.500441 8.673129 0.000000 6.036422 5.393255 5.764852 3.929323 4.779460 3.427855 6.511433 7.113602 3.452378 5.458151 2.179694 6.936426 7.578249 2.178943 6.864852 1.095913 6.729413 8.058265 7.651862 8.833474 8.635497 7.440756 7.943528 4.347340 5.121604 2.512931 8.669429 2.501980 7.549631 0.000000 4.631876 3.893459 4.878883 4.883919 6.094961 6.094142 2.644091 5.135158 5.138213 7.278298 7.272101 2.168872 6.489446 6.489105 7.437959 7.435849 3.446722 1.097188 3.902804 2.167089 3.428197 2.463962 4.549067 4.542927 8.219843 8.206619 6.963348 6.957020 8.471643 8.468148 0.000000 2.644169 5.445533 6.846468 5.472923 7.543476 6.814465 4.750301 7.699503 4.833496 8.902339 7.481518 3.467285 9.035201 5.737897 9.568386 7.001865 2.181230 3.902898 1.097420 3.442605 2.171069 5.509210 7.494680 3.926052 9.556079 8.537197 9.783801 5.670582 10.639510 7.780731 5.000015 0.000000 5.340031 5.906906 7.124122 6.589394 8.248380 7.965587 4.655018 7.513317 6.375069 9.533129 8.974634 3.471887 8.902089 7.598895 9.815438 8.806768 3.955110 2.175188 3.441690 1.094377 2.189523 4.740618 6.917113 5.454239 10.416270 10.007305 9.386882 7.741329 10.873840 9.743839 2.501268 4.348945 0.000000 4.591659 6.482883 7.887403 6.800386 8.817459 8.236636 5.423426 8.539786 6.230953 10.191366 9.040313 3.956451 9.951899 7.262842 10.695907 8.601877 3.456261 3.428872 2.165509 2.186342 1.095940 5.886758 8.104005 5.182951 10.961379 10.125581 10.575426 7.165727 11.785985 9.425618 4.339111 2.492456 2.527399 0.000000 1.016688 2.559541 3.654593 2.552657 4.140270 3.595552 2.694057 4.655535 2.725262 5.406406 4.469379 2.703636 5.806937 3.799217 6.121867 4.540138 2.103745 4.110074 3.360873 4.873214 4.562635 3.610836 4.817672 2.675941 6.041455 5.405114 6.674266 4.409989 7.152840 5.505723 4.829573 3.658036 5.954812 5.503282 0.000000 1.016193 4.194320 5.388820 4.023634 5.840678 5.117513 4.020402 6.349247 3.644576 7.101047 5.737120 3.393841 7.524370 4.472352 7.851240 5.446081 2.093850 4.547987 2.621653 4.818573 4.018835 4.914868 6.395317 3.216576 7.660791 6.699867 8.353290 4.698093 8.867368 6.249870 5.507951 2.396452 5.895579 4.712585 1.745578 0.000000 0.5232784 0.2180548 0.1652083 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10900 LenP2D= 35518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.10D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -824.471533756182 -824.578154164883 -0.106620408701 -824.737250301512 -0.159096136629 -824.741591416247 -0.004341114734 -824.760635124072 -0.019043707825 -824.761708400259 -0.001073276187 -824.761783032996 -0.000074632738 -824.761801704278 -0.000018671282 -824.761802869472 -0.000001165194 -824.761834339533 -0.000031470060 -824.761843801687 -0.000009462155 -824.761842880450 0.000000921237 -824.761843954614 -0.000001074164 -824.761843979678 -0.000000025063 -824.761843980247 -0.000000000569 -824.761843980316 -0.000000000069 -824.761843980313 0.000000000003 -824.761843980 17 8.213252185484e+02 -4.886456392624e+03 1.755047587771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.79265761e-02 -3.06485844e-01 5.93026535e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003434538 -0.008817324 -0.008094408 -0.027968595 0.013908007 0.004144363 0.004886445 0.014607681 0.001124119 -0.010664645 -0.010511199 -0.000646229 0.017972591 0.000856499 -0.000784523 0.004603810 -0.018011401 -0.001855450 0.016567233 -0.016637837 -0.000569673 -0.002559497 -0.009796945 -0.000866018 0.014542096 0.007201690 0.000279541 -0.010910469 0.001007460 0.000595943 -0.004452106 0.009782902 0.001128459 0.000686695 0.001818265 0.002219077 0.003814773 -0.014937140 -0.001757230 0.014794955 0.000976471 -0.001025112 -0.012839883 0.008243432 0.001401585 -0.011678146 0.009017340 0.001395227 -0.005108228 0.006186178 0.012648542 0.000521543 -0.003842502 -0.006285500 -0.001041895 0.000222121 0.002909339 0.005369073 -0.000017852 -0.011181128 0.011471422 0.001425346 -0.000113717 -0.005373225 -0.002493118 -0.001527796 0.003168228 -0.005142129 -0.000576801 0.001123054 0.000164142 -0.000008284 -0.003833619 0.004188469 0.000594445 -0.005664719 0.002183186 0.000417885 -0.002590057 -0.004092394 -0.000331803 0.002848410 0.003456276 0.000144253 -0.004574488 -0.001302039 0.000072014 -0.000483430 0.005008863 0.000510678 -0.002344936 -0.001177827 -0.002514888 0.002419118 0.002072574 0.006165408 0.002876442 0.000162951 -0.005198327 0.004263398 0.000849919 0.000109835 -0.011484772 -0.000218549 -0.002260653 0.008208886 0.003658483 0.009736826 0.027968595 0.007204676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.774881474274 -824.774894689576 -0.000013215302 -824.774894418894 0.000000270682 -824.774894798638 -0.000000379744 -824.774894812325 -0.000000013687 -824.774894817118 -0.000000004793 -824.774894817423 -0.000000000305 -824.774894817422 0.000000000001 -824.774894817425 -0.000000000004 -824.774894817 9 8.204097348242e+02 -4.849273074063e+03 1.736880591595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.010142 -9.957288 -9.918722 -9.915917 -9.915497 -9.910532 -9.910004 -9.908533 -9.907609 -9.907111 -9.906403 -9.905021 -9.905008 -9.904406 -9.904297 -9.904271 -9.904179 -9.903970 -9.903807 -9.902983 -9.896122 -0.847251 -0.809283 -0.764783 -0.763804 -0.733876 -0.708108 -0.686968 -0.671722 -0.662496 -0.645314 -0.642532 -0.589296 -0.565817 -0.554859 -0.541977 -0.526438 -0.515472 -0.501298 -0.475255 -0.470837 -0.451711 -0.446667 -0.429720 -0.419496 -0.403838 -0.396414 -0.390792 -0.386736 -0.380294 -0.374230 -0.371496 -0.362808 -0.361309 -0.348915 -0.342707 -0.321878 -0.313959 -0.311602 -0.310973 -0.303469 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15903 0.83135 0.81166 0.76823 0.99279 1.17169 0.99126 0.23203 0.48759 0.23476 1.17436 0.81375 0.74915 0.43106 0.91342 0.88950 0.79541 -0.07738 -0.21921 0.20830 1.17435 0.81371 0.75074 0.47619 0.89830 0.92294 0.78426 0.03813 -0.07919 0.20280 1.17433 0.81370 0.74670 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-0.242570 -0.243407 0.280642 -0.373081 -0.425108 -0.289535 -0.213064 0.227628 0.239055 0.269135 0.244773 0.247596 0.225545 0.227867 0.226658 0.226395 0.232861 0.215865 0.227721 0.224596 0.351443 0.305102 0.00000 2.88954921e-01 1.43792545e-01 5.97561470e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7345 0.3655 1.5188 1.7262 -107.1672 -113.7961 -119.9277 2.1027 2.1869 8.1237 6.4631 -0.1657 -6.2974 2.1027 2.1869 8.1237 -12.5782 17.1235 5.5149 -30.5234 9.3151 12.5219 31.3973 -5.5827 -8.9290 7.9506 -5386.6950 -2165.8246 -526.4004 185.8847 61.2373 214.2807 -186.9701 112.3689 -244.3368 -1366.6897 -1093.6894 -514.7735 5.9204 7.1290 37.3995 0 -824.7748948 4.015E-9 2.588E-5 4.8051901,-0.1232226,-4.6819675,1.5633115,1.6258841,6.039758 C01 [X(C20H15N1)] 0.2889549 0.1437925 0.5975615 @ 0.000003437 -0.000031080 -0.000007481 0.000060535 -0.000025531 0.000070462 -0.000024656 0.000042717 -0.000036443 -0.000035502 0.000008144 -0.000037187 0.000007862 -0.000021073 0.000014434 0.000032006 -0.000029417 -0.000004307 -0.000048538 0.000000912 0.000023681 -0.000027720 -0.000026404 -0.000015245 -0.000000255 0.000041303 -0.000002207 -0.000030075 -0.000026146 0.000003982 0.000009182 0.000045606 0.000014516 0.000032024 -0.000040937 -0.000083896 0.000045228 -0.000016142 -0.000010521 0.000046491 -0.000038602 -0.000006729 -0.000009725 0.000044982 0.000010981 -0.000059303 -0.000012569 0.000003989 0.000004214 0.000091718 -0.000003717 -0.000033251 0.000012600 0.000051709 -0.000036243 -0.000006697 0.000033876 0.000036821 0.000013697 0.000005946 -0.000001741 -0.000026498 -0.000033458 0.000002802 0.000004140 -0.000011931 0.000010773 0.000003833 0.000007012 0.000007084 -0.000012118 0.000004991 0.000010289 0.000007725 -0.000001496 -0.000005069 -0.000017158 -0.000004450 -0.000012905 0.000002213 0.000004114 -0.000012294 0.000011300 0.000007814 0.000002623 -0.000017610 -0.000005602 0.000015526 0.000004498 0.000000317 0.000001721 0.000002926 -0.000002212 0.000007449 -0.000007032 -0.000000440 -0.000000994 0.000005039 -0.000001805 0.000002404 0.000005562 0.000003452 -0.000004418 -0.000001319 0.000006202 0.000004217 0.000007417 0.000001646 254.22069999999985 AuxInfo=1/0/N:20,15,16,13,14,21,18,10,11,8,9,19,7,12,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9;s10s13;s11s14;s1s12;s12;s17;s18;s19s20;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;s21;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000255023 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:20,15,16,13,14,21,18,10,11,8,9,19,7,12,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9;s10s13;s11s14;s1s12;s12;s17;s18;s19s20;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;s21;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20226.inp" -scrdir="/scratch/" chk=000255023-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 000255023 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000042 0.015843 0.004757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.028827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.2078273928 240 564 240 71 71 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:20,15,16,13,14,21,18,10,11,8,9,19,7,12,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9;s10s13;s11s14;s1s12;s12;s17;s18;s19s20;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;s21;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.241641 0.000000 4.493342 1.491221 0.000000 3.258080 1.487815 2.371831 0.000000 5.073721 2.384269 1.432320 2.363979 0.000000 4.453534 2.379384 2.350838 1.439450 1.473869 0.000000 3.005046 1.383233 2.527429 2.615877 3.700733 3.736996 0.000000 5.440669 2.636834 1.410336 3.762252 2.462636 3.688427 3.166633 0.000000 3.080505 2.646450 3.766986 1.414334 3.698467 2.466105 3.338361 5.135583 0.000000 6.377309 3.722694 2.471223 3.749068 1.409598 2.626208 4.960761 2.860946 5.029736 0.000000 5.255647 3.717955 3.732131 2.477857 2.618085 1.408289 5.025223 5.016279 2.861970 3.318561 0.000000 2.475624 2.608585 3.947250 3.360681 4.990853 4.715947 1.470534 4.619666 3.505063 6.319459 5.830998 0.000000 6.670934 3.877084 2.435649 4.745826 2.815438 4.267588 4.567358 1.415678 6.156605 2.460925 5.403383 6.025666 0.000000 4.154068 3.882813 4.741623 2.441386 4.268813 2.815645 4.729873 6.150494 1.416499 5.408614 2.459165 4.900148 6.982871 0.000000 7.071226 4.297425 2.825440 4.742064 2.431707 3.859744 5.301341 2.463571 6.114478 1.415341 4.710868 6.748654 1.418762 6.672765 0.000000 5.118175 4.298861 4.731585 2.833501 3.856543 2.432770 5.421103 6.105124 2.464745 4.713096 1.416183 5.897896 6.670638 1.416994 6.086501 0.000000 1.388102 3.321940 4.719465 3.632556 5.542849 5.010350 2.577193 5.549698 3.406570 6.901931 5.929813 1.444563 6.904976 4.652767 7.486173 5.770684 0.000000 3.744731 3.752232 4.962177 4.572958 6.101941 5.908142 2.479850 5.419470 4.629497 7.382689 7.019490 1.427742 6.824809 5.981239 7.684984 7.043173 2.458969 0.000000 2.428108 4.709692 6.126734 4.927569 6.947375 6.329046 3.856822 6.915454 4.434264 8.318165 7.135653 2.477266 8.290654 5.525759 8.907760 6.781662 1.429307 2.805642 0.000000 4.246063 5.017338 6.306252 5.650093 7.389136 7.050501 3.794477 6.801922 5.427385 8.707032 8.052510 2.484635 8.211909 6.677683 9.061291 7.883640 2.860762 1.404552 2.448283 0.000000 3.719569 5.399620 6.794898 5.786517 7.746952 7.220929 4.327603 7.448808 5.330603 9.113620 8.091416 2.860600 8.860485 6.462460 9.602137 7.753559 2.468884 2.431927 1.403774 1.419518 0.000000 3.919140 2.098443 2.676261 3.523031 4.051420 4.433857 1.101285 2.790850 4.388278 5.125148 5.796053 2.155246 4.190008 5.756325 5.170178 6.346493 3.403703 2.674395 4.557993 4.044745 4.814667 0.000000 5.460620 2.956323 2.189292 4.319264 3.465167 4.539399 2.981206 1.096086 5.595005 3.956853 5.919197 4.325055 2.178150 6.756665 3.452357 6.895512 5.370481 4.925792 6.646148 6.285558 7.034849 2.265289 0.000000 2.662679 2.968132 4.326726 2.187329 4.548271 3.465117 3.191295 5.595503 1.092805 5.930324 3.954260 2.901406 6.761233 2.177565 6.902623 3.450504 2.661000 3.896590 3.492323 4.508129 4.322932 4.269307 5.863029 0.000000 7.021176 4.569088 3.469456 4.289937 2.185940 2.949858 5.879816 3.956640 5.412353 1.095719 3.158411 7.173034 3.453346 5.512233 2.182563 4.566075 7.647535 8.278696 9.043866 9.568237 9.901804 6.141036 5.052489 6.408145 0.000000 6.244947 4.561054 4.266834 3.475253 2.934195 2.183211 5.918453 5.393702 3.957560 3.149175 1.095725 6.832893 5.501008 3.451673 4.556726 2.183576 6.970370 8.017480 8.202848 9.096024 9.166936 6.592487 6.392705 5.049640 2.635573 0.000000 7.496680 4.797761 3.429503 5.783211 3.911157 5.361768 5.294711 2.177770 7.188792 3.448533 6.493273 6.720378 1.095778 8.060336 2.178935 7.766134 7.661708 7.393398 9.008869 8.769968 9.496940 4.731769 2.502320 7.735016 4.351356 6.552038 0.000000 4.549857 4.803739 5.779152 3.433235 5.362416 3.911142 5.477952 7.181998 2.175771 6.497538 3.447600 5.393919 8.059270 1.095667 7.767178 2.178125 4.973644 6.363955 5.593667 6.856620 6.494259 6.538047 7.729733 2.499574 6.562360 4.350857 9.130936 0.000000 8.117324 5.391904 3.921071 5.777588 3.427483 4.785925 6.387337 3.450605 7.124948 2.179249 5.460430 7.838235 2.179137 7.583054 1.095722 6.868544 8.569659 8.755376 9.993010 10.137388 10.692066 6.209487 4.348059 7.951867 2.512293 5.117564 2.500441 8.673130 0.000000 6.036422 5.393255 5.764851 3.929323 4.779460 3.427855 6.511433 7.113602 3.452378 5.458151 2.179694 6.936426 7.578249 2.178943 6.864852 1.095912 6.729413 8.058265 7.651862 8.833475 8.635497 7.440756 7.943528 4.347340 5.121604 2.512931 8.669429 2.501980 7.549631 0.000000 4.631876 3.893460 4.878883 4.883919 6.094961 6.094143 2.644092 5.135159 5.138214 7.278299 7.272102 2.168872 6.489447 6.489106 7.437959 7.435849 3.446722 1.097188 3.902804 2.167089 3.428197 2.463962 4.549067 4.542927 8.219843 8.206620 6.963349 6.957021 8.471643 8.468148 0.000000 2.644169 5.445533 6.846467 5.472923 7.543476 6.814465 4.750301 7.699503 4.833496 8.902338 7.481518 3.467285 9.035201 5.737897 9.568385 7.001865 2.181230 3.902898 1.097420 3.442606 2.171069 5.509209 7.494680 3.926052 9.556079 8.537196 9.783801 5.670582 10.639510 7.780730 5.000015 0.000000 5.340032 5.906906 7.124122 6.589394 8.248380 7.965588 4.655018 7.513317 6.375069 9.533129 8.974634 3.471887 8.902089 7.598895 9.815438 8.806769 3.955110 2.175188 3.441690 1.094376 2.189524 4.740617 6.917113 5.454239 10.416271 10.007306 9.386882 7.741330 10.873839 9.743839 2.501267 4.348946 0.000000 4.591659 6.482883 7.887402 6.800386 8.817459 8.236636 5.423426 8.539786 6.230953 10.191366 9.040313 3.956451 9.951899 7.262842 10.695907 8.601877 3.456260 3.428872 2.165509 2.186341 1.095940 5.886758 8.104004 5.182951 10.961379 10.125581 10.575426 7.165727 11.785985 9.425618 4.339110 2.492457 2.527399 0.000000 1.016688 2.559542 3.654593 2.552657 4.140270 3.595552 2.694058 4.655536 2.725262 5.406405 4.469379 2.703637 5.806938 3.799217 6.121867 4.540138 2.103745 4.110074 3.360873 4.873215 4.562635 3.610836 4.817672 2.675941 6.041455 5.405114 6.674266 4.409988 7.152841 5.505722 4.829574 3.658036 5.954813 5.503282 0.000000 1.016193 4.194320 5.388820 4.023634 5.840678 5.117514 4.020403 6.349248 3.644576 7.101047 5.737121 3.393842 7.524370 4.472353 7.851241 5.446082 2.093850 4.547988 2.621653 4.818574 4.018834 4.914868 6.395318 3.216576 7.660792 6.699867 8.353291 4.698094 8.867368 6.249871 5.507952 2.396451 5.895580 4.712585 1.745578 0.000000 C20H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:20,15,16,13,14,21,18,10,11,8,9,19,7,12,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9;s10s13;s11s14;s1s12;s12;s17;s18;s19s20;s7;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;s21;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5232783 0.2180548 0.1652083 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= 12246 NPrTT= 63321 LenC2= 10900 LenP2D= 35518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.10D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -824.508097526886 -824.606027036910 -0.097929510024 -824.744628179278 -0.138601142367 -824.750838053041 -0.006209873764 -824.773807827064 -0.022969774023 -824.774794937249 -0.000987110184 -824.774849292121 -0.000054354872 -824.774876494061 -0.000027201940 -824.774877669446 -0.000001175385 -824.774858087728 0.000019581718 -824.774872847844 -0.000014760116 -824.774870612887 0.000002234957 -824.774873124914 -0.000002512027 -824.774873197070 -0.000000072156 -824.774873197821 -0.000000000751 -824.774873197933 -0.000000000112 -824.774873197953 -0.000000000020 -824.774873197966 -0.000000000013 -824.774873198 18 8.204099144494e+02 -4.849273439186e+03 1.736880824145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.47D+03 2.55D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.04D+02 2.20D+00. 108 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.58D+00 9.18D-02. 108 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.54D-04 1.78D-03. 81 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.08D-07 2.69D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.57D-11 3.47D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.90D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.186 1.635 262.921 -11.051 10.532 119.165 805.136 -19.726 570.691 -33.223 42.826 222.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4624.500S 2018-02-13T18:43:11.000+01:00 -14.01014 -9.95728 -9.91871 -9.91591 -9.91549 -9.91053 -9.91000 -9.90853 -9.90761 -9.90711 -9.90640 -9.90502 -9.90500 -9.90441 -9.90429 -9.90426 -9.90418 -9.90397 -9.90381 -9.90298 -9.89612 -0.84725 -0.80928 -0.76478 -0.76380 -0.73387 -0.70811 -0.68697 -0.67172 -0.66250 -0.64531 -0.64253 -0.58929 -0.56582 -0.55486 -0.54198 -0.52644 -0.51547 -0.50130 -0.47525 -0.47084 -0.45171 -0.44666 -0.42972 -0.41950 -0.40384 -0.39641 -0.39079 -0.38674 -0.38030 -0.37423 -0.37149 -0.36280 -0.36131 -0.34891 -0.34270 -0.32188 -0.31396 -0.31160 -0.31097 -0.30347 -0.28996 -0.28725 -0.27926 -0.27363 -0.25139 -0.23266 -0.22414 -0.19475 -0.19341 -0.17302 -0.09230 -0.05697 -0.03100 -0.02794 -0.01638 0.00248 0.02885 0.06616 0.09076 0.09325 0.10129 0.10218 0.11434 0.11851 0.12286 0.12565 0.12877 0.13241 0.13698 0.14064 0.14151 0.14953 0.15827 0.16916 0.18066 0.19128 0.19599 0.20661 0.20808 0.20948 0.21616 0.22617 0.22732 0.23329 0.23696 0.24928 0.25662 0.26816 0.27313 0.27764 0.28112 0.28542 0.29026 0.29481 0.29899 0.30776 0.32266 0.32461 0.32826 0.33397 0.34194 0.34603 0.34940 0.35662 0.35868 0.36408 0.36801 0.36994 0.37141 0.38070 0.38449 0.38650 0.39034 0.39412 0.39646 0.39734 0.40332 0.40951 0.41295 0.41475 0.42405 0.42602 0.43210 0.43478 0.44229 0.45020 0.45392 0.45909 0.46834 0.47358 0.47983 0.50270 0.51176 0.51776 0.53002 0.53957 0.55711 0.56731 0.57979 0.58955 0.59340 0.60153 0.60622 0.60827 0.62314 0.62916 0.63931 0.64334 0.65538 0.66887 0.67329 0.69635 0.71328 0.71600 0.73253 0.73738 0.75425 0.81742 0.82776 0.84139 0.84951 0.87262 0.90306 0.91693 0.91945 0.93208 0.94471 0.95860 0.97658 0.97772 0.98455 0.99091 1.01234 1.01675 1.02694 1.04400 1.07437 1.10566 1.12322 1.12969 1.14475 1.16826 1.18012 1.19258 1.19490 1.19717 1.22535 1.23935 1.26271 1.28064 1.29107 1.30432 1.37381 1.41591 1.42987 1.46443 1.50236 1.50819 22.25899 22.41742 22.45761 22.51056 22.54989 22.57484 22.58245 22.59988 22.61723 22.63362 22.66883 22.67367 22.68247 22.72316 22.73416 22.74324 22.77848 22.78302 22.80189 22.82253 31.51310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.680426 0.321516 0.017888 0.068850 0.171071 0.121570 -0.429861 -0.384310 -0.336540 -0.408325 -0.417036 0.293558 -0.254183 -0.269776 -0.242556 -0.243418 0.280642 -0.373103 -0.425160 -0.289499 -0.213077 0.227568 0.239070 0.269140 0.244782 0.247590 0.225551 0.227865 0.226658 0.226402 0.232856 0.215871 0.227695 0.224596 0.351431 0.305100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C C C C C C C C -0.023895 0.321516 0.017888 0.068850 0.171071 0.121570 -0.202293 -0.145240 -0.067401 -0.163543 -0.169446 0.293558 -0.028632 -0.041911 -0.015898 -0.017016 0.280642 -0.140247 -0.209289 -0.061804 0.011519 0.00000 2.54588573e-01 3.20654005e-01 5.41834605e-01 3.89186200e+02 1.63484170e+00 2.62921314e+02 -1.10506271e+01 1.05322394e+01 1.19165488e+02 -8.4478 -4.6859 -3.8909 -0.0007 -0.0005 0.0004 39.5086 50.0751 67.0691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4780 50.0736 67.0531 107.5063 133.0650 151.8436 164.8610 183.2407 227.2030 273.9293 279.6180 323.2527 381.7973 392.6398 396.8831 419.1539 427.9858 447.2362 459.3300 485.0698 510.3890 533.7220 535.7266 552.9364 570.2469 602.2122 616.0654 622.6076 660.9293 708.4415 733.4662 739.7967 746.8230 750.7102 759.5656 778.5999 786.2718 791.6080 844.2080 859.3904 866.4580 874.8912 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