Gaussian 09 GINC-KIMIK2027 CBGUSER 000110796 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:13,12,5,16,14,15,9,10,11,8,6,7,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:34CC3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s6;s4;s3;s3;s7s8;s4;s7;s9;s10;s14s15;s1;s5;s5;s5;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5905.inp" -scrdir="/scratch/" chk=000110796.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110796 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 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 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 2 3 5 17 4 6 9 10 8 12 18 19 20 7 21 11 13 11 22 14 23 15 24 25 26 27 28 29 30 31 16 32 16 33 34 1.5336 1.4915 1.5499 1.0979 1.3746 1.3756 1.3949 1.3948 1.3949 1.4935 1.0953 1.0967 1.0955 1.3948 1.0844 1.3949 1.4913 1.3948 1.0868 1.3948 1.0836 1.395 1.0869 1.0868 1.0946 1.0962 1.0941 1.0946 1.0953 1.0953 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 4 1 1 9 2 2 8 1 1 1 18 18 19 2 2 7 6 6 11 4 4 11 3 3 14 3 3 15 7 7 8 4 4 4 26 26 27 7 7 7 29 29 30 9 9 16 10 10 16 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 3 5 17 5 17 17 4 6 6 9 10 10 8 12 12 18 19 20 19 20 20 7 21 21 11 13 13 11 22 22 14 23 23 15 24 24 8 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 16 33 33 15 34 34 112.9831 111.0852 106.8847 114.8628 107.5514 102.5529 119.5189 117.5822 122.8989 120.0072 120.0005 119.9923 118.5696 122.4145 119.0159 112.4511 109.7317 111.6971 106.1276 108.947 107.6266 118.5386 122.9206 118.5314 120.0002 120.0216 119.9782 119.9914 120.9656 119.043 120.0081 122.955 117.0224 120.0024 120.8418 119.1557 120.0014 120.7326 119.2659 110.7941 111.3099 111.3574 106.8725 109.9757 106.3447 110.0641 111.4049 110.9127 108.5154 108.8328 107.0095 119.997 120.0402 119.962 119.9963 120.0045 119.9992 120.0039 119.9979 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 17 17 2 2 5 5 17 17 2 2 2 3 3 3 17 17 17 1 1 6 6 1 1 4 4 1 1 10 10 1 1 9 9 2 2 12 12 2 2 2 8 8 8 2 2 21 21 6 6 13 13 6 6 6 11 11 11 4 4 22 22 3 3 23 23 3 3 24 24 9 9 32 32 10 10 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 7 7 7 7 11 11 11 11 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 6 4 6 4 6 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 8 12 8 12 7 21 7 21 14 23 14 23 15 24 15 24 11 22 11 22 26 27 28 26 27 28 11 13 11 13 8 25 8 25 29 30 31 29 30 31 7 25 7 25 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 88.3722 -91.6514 -140.8594 39.117 -29.7307 150.2457 38.8263 -141.1544 -90.02 89.9993 156.5391 -23.4416 -75.1788 166.9481 47.6768 54.6055 -63.2677 177.4611 170.9448 53.0717 -66.1996 179.9783 -0.0104 0.0032 -179.9854 -179.9734 1.1614 0.0022 -178.863 -179.9753 1.4504 0.0055 -178.5688 179.9844 -0.1389 0.0036 179.8804 -0.0021 -179.9757 179.9869 0.0133 67.4796 -173.7447 -55.263 -112.509 6.2667 124.7484 -0.0086 -179.9955 178.9072 -1.0798 0.0097 -179.8876 179.9966 0.0994 83.4689 -156.1138 -37.0261 -96.5181 23.8993 142.987 -0.0042 179.8945 179.9699 -0.1314 -0.0155 -179.6799 178.6416 -1.0228 -0.0027 179.9503 -179.8815 0.0714 0.0163 -179.902 179.6811 -0.2373 -0.0073 179.9111 -179.9603 -0.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8208 LenP2D= 27418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.35D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00148 0.00250 0.00271 0.00545 0.01629 0.01632 0.01683 0.01876 0.02081 0.02118 0.02153 0.02156 0.02157 0.02158 0.02159 0.02162 0.02164 0.02183 0.02200 0.02337 0.02403 0.02519 0.04428 0.05341 0.05425 0.05628 0.06742 0.06851 0.07115 0.07195 0.07270 0.14636 0.15534 0.15647 0.15965 0.15995 0.16000 0.16000 0.16002 0.16003 0.16004 0.16011 0.16033 0.16043 0.16108 0.16225 0.16325 0.16680 0.17831 0.19474 0.21943 0.22008 0.22169 0.23121 0.23625 0.24014 0.24649 0.25127 0.25849 0.27220 0.28739 0.33007 0.33232 0.33773 0.34037 0.34067 0.34102 0.34164 0.34206 0.34257 0.34272 0.34370 0.34478 0.34563 0.35097 0.35182 0.35197 0.35263 0.35269 0.35292 0.35496 0.36227 0.39003 0.42147 0.42785 0.43353 0.44060 0.46233 0.46450 0.46474 0.46626 0.47356 0.49349 0.51119 0.53948 RFO step: Lambda=-3.18893537D-08. 1 2 3 0.00167536 0.00000148 0.00000000 0.00000089 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.90294 2.91176 2.93494 2.09692 2.70702 2.67343 2.68011 2.68060 2.67331 2.87162 2.08812 2.08726 2.08881 2.68182 2.07124 2.67128 2.87221 2.67127 2.07324 2.67052 2.07115 2.67048 2.07500 2.07279 2.09364 2.08504 2.08951 2.09161 2.08583 2.09068 2.67265 2.07161 2.67251 2.07148 2.07094 1.96571 1.99253 1.87376 1.90407 1.86141 1.85834 2.08887 2.11917 2.07509 2.11942 2.09484 2.06757 2.06835 2.12555 2.08927 1.94876 1.91782 1.93880 1.86969 1.89402 1.89258 2.14006 2.07960 2.06350 2.05731 2.10675 2.11912 2.12531 2.07490 2.08297 2.10716 2.08313 2.09277 2.11201 2.08239 2.08878 2.10024 2.09107 2.09187 1.95066 1.93394 1.95005 1.87666 1.86399 1.88492 1.94480 1.94414 1.94474 1.87807 1.86780 1.88068 2.10005 2.09015 2.09297 2.09515 2.09272 2.09531 2.08442 2.09968 2.09908 1.29773 -1.83262 -2.80149 0.35135 -0.74604 2.40680 0.68973 -2.50867 -1.54168 1.54311 2.74081 -0.45759 -1.17670 3.03445 0.94020 1.03954 -1.03250 -3.12675 3.04222 0.97019 -1.12407 -3.12905 0.01922 0.00159 -3.13334 3.12663 -0.02262 -0.00380 3.13014 3.08254 -0.07604 -0.00311 3.12149 -3.08330 0.06083 0.00316 -3.13590 0.00148 -3.13761 3.13654 -0.00254 1.06523 -3.12521 -1.02240 -2.06962 0.02313 2.12594 0.00282 -3.13751 -3.13119 0.01168 0.00034 3.13897 3.14066 -0.00390 1.10672 -3.07895 -0.97816 -2.03356 0.06396 2.16475 -0.00248 -3.14111 3.13659 -0.00204 0.00029 3.13801 -3.12421 0.01350 -0.00038 -3.13813 3.13866 0.00091 0.00253 3.13887 -3.13517 0.00116 -0.00248 -3.13882 3.13526 -0.00108 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 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 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 -0.00002 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00012 -0.00006 -0.00003 -0.00007 -0.00005 0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00012 -0.00002 0.00015 0.00001 0.00009 -0.00005 -0.00101 -0.00102 -0.00104 -0.00105 -0.00101 -0.00102 -0.00011 -0.00013 -0.00011 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00015 -0.00013 -0.00002 0.00000 0.00024 0.00017 0.00010 0.00004 0.00000 0.00006 0.00001 0.00007 0.00000 0.00002 -0.00001 0.00001 -0.00006 -0.00002 -0.00009 -0.00004 -0.00040 -0.00040 -0.00038 -0.00038 -0.00037 -0.00036 -0.00009 -0.00018 -0.00003 -0.00012 0.00001 0.00002 0.00010 0.00011 -0.00156 -0.00160 -0.00156 -0.00165 -0.00169 -0.00165 0.00007 0.00006 0.00003 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00004 -0.00006 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00005 0.00015 -0.00009 -0.00009 -0.00004 0.00000 -0.00010 0.00013 -0.00003 0.00016 -0.00015 0.00000 0.00004 -0.00002 -0.00002 -0.00006 0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00008 0.00008 -0.00001 0.00011 -0.00010 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00017 0.00003 0.00015 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 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0.00000 0.00016 0.00013 -0.00014 -0.00013 -0.00004 0.00000 -0.00009 0.00010 0.00000 0.00016 -0.00019 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00006 0.00008 0.00000 0.00008 -0.00008 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00005 -0.00003 0.00013 -0.00010 -0.00007 0.00012 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00038 -0.00068 -0.00031 -0.00062 -0.00033 -0.00063 -0.00224 -0.00224 -0.00243 -0.00243 -0.00234 -0.00234 -0.00025 -0.00024 -0.00025 -0.00005 -0.00003 -0.00004 -0.00015 -0.00014 -0.00015 -0.00040 -0.00024 -0.00011 0.00006 0.00034 0.00047 0.00004 0.00017 0.00000 0.00014 0.00001 0.00015 -0.00002 0.00008 -0.00002 0.00008 0.00005 0.00011 -0.00012 -0.00006 0.00049 0.00047 0.00049 0.00066 0.00064 0.00066 0.00010 0.00024 -0.00003 0.00011 -0.00016 -0.00023 -0.00030 -0.00037 -0.00014 -0.00032 -0.00010 0.00000 -0.00017 0.00004 0.00009 0.00016 0.00003 0.00010 0.00001 0.00002 -0.00013 -0.00012 0.00000 0.00003 -0.00011 -0.00007 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00000 -0.00001 -0.00004 2.90288 2.91181 2.93497 2.09697 2.70701 2.67342 2.68009 2.68061 2.67331 2.87162 2.08812 2.08726 2.08882 2.68183 2.07123 2.67129 2.87218 2.67124 2.07325 2.67055 2.07114 2.67044 2.07500 2.07280 2.09366 2.08505 2.08950 2.09167 2.08584 2.09064 2.67262 2.07161 2.67254 2.07149 2.07095 1.96587 1.99266 1.87362 1.90395 1.86137 1.85834 2.08877 2.11927 2.07509 2.11958 2.09465 2.06760 2.06837 2.12555 2.08924 1.94873 1.91785 1.93883 1.86968 1.89402 1.89255 2.14004 2.07954 2.06358 2.05731 2.10683 2.11904 2.12529 2.07489 2.08301 2.10714 2.08310 2.09282 2.11200 2.08239 2.08880 2.10026 2.09103 2.09189 1.95068 1.93390 1.95008 1.87666 1.86397 1.88494 1.94475 1.94411 1.94487 1.87797 1.86773 1.88079 2.10005 2.09015 2.09298 2.09515 2.09275 2.09528 2.08443 2.09970 2.09904 1.29735 -1.83330 -2.80180 0.35073 -0.74637 2.40617 0.68749 -2.51091 -1.54410 1.54068 2.73847 -0.45993 -1.17695 3.03422 0.93995 1.03949 -1.03253 -3.12679 3.04207 0.97005 -1.12422 -3.12945 0.01898 0.00148 -3.13327 3.12697 -0.02215 -0.00376 3.13030 3.08254 -0.07590 -0.00310 3.12164 -3.08332 0.06091 0.00314 -3.13581 0.00153 -3.13750 3.13643 -0.00260 1.06572 -3.12474 -1.02191 -2.06896 0.02377 2.12661 0.00291 -3.13727 -3.13122 0.01179 0.00018 3.13875 3.14036 -0.00427 1.10658 -3.07927 -0.97826 -2.03355 0.06378 2.16479 -0.00239 -3.14095 3.13662 -0.00194 0.00030 3.13802 -3.12434 0.01338 -0.00039 -3.13810 3.13856 0.00085 0.00250 3.13887 -3.13521 0.00116 -0.00246 -3.13882 3.13525 -0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.007104 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.961788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 2 3 5 17 4 6 9 10 8 12 18 19 20 7 21 11 13 11 22 14 23 15 24 25 26 27 28 29 30 31 16 32 16 33 34 1.5362 1.5408 1.5531 1.1096 1.4325 1.4147 1.4183 1.4185 1.4147 1.5196 1.105 1.1045 1.1054 1.4192 1.0961 1.4136 1.5199 1.4136 1.0971 1.4132 1.096 1.4132 1.098 1.0969 1.1079 1.1034 1.1057 1.1068 1.1038 1.1063 1.4143 1.0962 1.4142 1.0962 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 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 2 2 2 3 3 5 1 1 4 1 1 9 2 2 8 1 1 1 18 18 19 2 2 7 6 6 11 4 4 11 3 3 14 3 3 15 7 7 8 4 4 4 26 26 27 7 7 7 29 29 30 9 9 16 10 10 16 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 3 5 17 5 17 17 4 6 6 9 10 10 8 12 12 18 19 20 19 20 20 7 21 21 11 13 13 11 22 22 14 23 23 15 24 24 8 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 16 33 33 15 34 34 112.627 114.1635 107.3585 109.0953 106.6508 106.475 119.6834 121.4195 118.894 121.4337 120.0253 118.4632 118.5074 121.7851 119.7063 111.6559 109.8827 111.0851 107.1255 108.5192 108.4367 122.6161 119.1526 118.2299 117.8754 120.7078 121.4168 121.7715 118.883 119.3453 120.7314 119.3547 119.9067 121.0091 119.3124 119.6784 120.3351 119.8094 119.8553 111.7646 110.8069 111.7299 107.5249 106.7988 107.9978 111.4289 111.3908 111.4255 107.6056 107.0169 107.7547 120.3241 119.7569 119.9186 120.0434 119.904 120.0523 119.4283 120.3026 120.2685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 17 17 2 2 5 5 17 17 2 2 2 3 3 3 17 17 17 1 1 6 6 1 1 4 4 1 1 10 10 1 1 9 9 2 2 12 12 2 2 2 8 8 8 2 2 21 21 6 6 13 13 6 6 6 11 11 11 4 4 22 22 3 3 23 23 3 3 24 24 9 9 32 32 10 10 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 7 7 7 7 11 11 11 11 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 6 4 6 4 6 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 8 12 8 12 7 21 7 21 14 23 14 23 15 24 15 24 11 22 11 22 26 27 28 26 27 28 11 13 11 13 8 25 8 25 29 30 31 29 30 31 7 25 7 25 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 74.3545 -105.0012 -160.5137 20.1306 -42.7448 137.8995 39.5184 -143.7363 -88.3315 88.4138 157.0369 -26.2178 -67.4198 173.8615 53.8695 59.561 -59.1577 -179.1497 174.3064 55.5877 -64.4043 -179.2811 1.1011 0.0908 -179.5269 179.1429 -1.2958 -0.2177 179.3436 176.6166 -4.357 -0.1781 178.8483 -176.6602 3.4851 0.181 -179.6737 0.0848 -179.7716 179.7107 -0.1457 61.033 -179.0615 -58.5791 -118.5802 1.3253 121.8077 0.1614 -179.7659 -179.4037 0.669 0.0196 179.8499 179.9463 -0.2234 63.4105 -176.4108 -56.0444 -116.5142 3.6645 124.0309 -0.1421 -179.9723 179.7136 -0.1166 0.0167 179.7945 -179.0043 0.7735 -0.022 -179.8018 179.8321 0.0524 0.1452 179.844 -179.6323 0.0665 -0.1424 -179.8412 179.6371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:13,12,5,16,14,15,9,10,11,8,6,7,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:34CC3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s6;s4;s3;s3;s7s8;s4;s7;s9;s10;s14s15;s1;s5;s5;s5;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.533604 0.000000 1.491539 2.522484 0.000000 2.513734 1.374608 3.320453 0.000000 1.549908 2.542517 2.563364 3.724233 0.000000 2.489569 1.375633 3.323754 2.415800 2.878305 0.000000 3.775499 2.381433 4.553196 2.789541 4.224102 1.394810 0.000000 3.791621 2.381013 4.550883 1.394898 4.840465 2.789749 2.415971 0.000000 2.500286 2.927096 1.394899 3.764076 3.392337 3.274232 4.326137 4.707856 0.000000 2.500131 3.725679 1.394816 4.272557 3.392007 4.677761 5.897199 5.581308 2.415871 0.000000 4.282946 2.749482 5.055980 2.415832 5.041437 2.415978 1.394917 1.394786 4.943350 6.277848 0.000000 2.931716 2.514136 3.518469 1.493463 4.280076 3.791595 4.282862 2.489402 4.275088 3.999036 3.775334 0.000000 4.988353 3.752111 5.683984 4.280856 5.133744 2.500196 1.491315 3.781528 5.247195 7.070896 2.499741 5.774156 0.000000 3.782063 4.276678 2.416076 4.953729 4.623838 4.607307 5.544687 5.835775 1.394831 2.789732 6.095686 5.271132 6.359806 0.000000 3.782030 4.858388 2.416053 5.350479 4.623614 5.691162 6.841551 6.560921 2.789638 1.394967 7.220414 5.049994 7.931801 2.415939 0.000000 4.281315 5.080127 2.789776 5.636423 5.129694 5.662249 6.692445 6.670643 2.415834 2.416013 7.141867 5.603420 7.624739 1.394777 1.394855 0.000000 1.097904 2.129651 2.101841 2.598419 2.085014 3.318404 4.472085 3.967429 3.350561 2.566185 4.729053 2.485056 5.785217 4.494669 3.944837 4.729634 0.000000 2.213274 2.946397 2.829291 4.282314 1.095320 2.822253 4.150138 5.253450 3.232968 3.799557 5.200074 5.052881 4.797534 4.396725 4.828632 5.075601 3.030829 0.000000 2.180069 3.478709 2.851122 4.536083 1.096697 3.959316 5.313239 5.756070 3.863053 3.235099 6.079386 4.806061 6.221886 4.904555 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AuxInfo=1/0/N:13,12,5,16,14,15,9,10,11,8,6,7,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:34CC3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s6;s4;s3;s3;s7s8;s4;s7;s9;s10;s14s15;s1;s5;s5;s5;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.536172 0.000000 1.540839 2.560335 0.000000 2.567359 1.432496 3.266985 0.000000 1.553105 2.593301 2.520331 3.896626 0.000000 2.574312 1.414717 3.547652 2.451921 2.952577 0.000000 3.894132 2.485915 4.772613 2.872429 4.358579 1.419157 0.000000 3.856434 2.446971 4.539850 1.414655 5.019960 2.791255 2.452512 0.000000 2.581655 3.012149 1.418252 3.676740 3.360208 3.620439 4.646591 4.664618 0.000000 2.563929 3.795011 1.418511 4.275395 3.342619 4.904006 6.136192 5.622863 2.437467 0.000000 4.379319 2.843213 5.162924 2.470885 5.214073 2.426545 1.413582 1.413573 5.080517 6.422615 0.000000 2.994057 2.579619 3.351102 1.519598 4.491905 3.861130 4.391566 2.537916 4.025204 3.879587 3.852057 0.000000 5.125963 3.871814 5.978123 4.392255 5.248342 2.554820 1.519909 3.855003 5.693993 7.377926 2.558947 5.911471 0.000000 3.880653 4.393240 2.461077 4.882705 4.572816 4.991024 5.921054 5.809238 1.413177 2.816649 6.273007 4.991439 6.894433 0.000000 3.871038 4.965636 2.464672 5.350540 4.561709 5.990945 7.153387 6.606257 2.822693 1.413158 7.405256 4.876288 8.343119 2.442499 0.000000 4.391479 5.212358 2.851995 5.610402 5.073113 6.031800 7.066721 6.691737 2.452661 2.449128 7.345621 5.364610 8.137586 1.414305 1.414233 0.000000 1.109645 2.146688 2.141339 2.715424 2.149639 3.355781 4.561787 4.081447 3.422795 2.625559 4.833040 2.674666 5.873859 4.586416 4.027428 4.833188 0.000000 2.213539 2.936030 2.781300 4.340993 1.104983 2.886329 4.241311 5.314618 3.156482 3.766214 5.285460 5.132291 4.904377 4.304082 4.771947 4.998846 3.088696 0.000000 2.190655 3.532617 2.750794 4.713056 1.104533 4.045020 5.455372 5.944602 3.750113 3.101985 6.259243 5.031070 6.344333 4.743579 4.250647 4.956233 2.448458 1.777573 0.000000 2.206611 2.824481 3.494712 4.077222 1.105350 2.949119 4.228804 5.054172 4.338229 4.308353 5.125814 4.789042 5.009161 5.617076 5.595471 6.154444 2.525865 1.794065 1.792771 0.000000 2.772228 2.171053 3.710527 3.444410 2.555471 1.096053 2.164913 3.887260 3.749423 5.042987 3.414600 4.746314 2.735143 5.081566 6.102134 6.122739 3.665026 2.191497 3.634276 2.517926 0.000000 4.733571 3.440028 5.298893 2.168926 5.997228 3.888352 3.440895 1.097113 5.429181 6.238674 2.172994 2.721445 4.730221 6.446413 7.144089 7.240944 4.803566 6.353034 6.862619 6.036602 4.984334 0.000000 2.783715 2.703174 2.176386 3.447720 3.459086 2.927030 3.792818 4.179766 1.096005 3.431471 4.332672 4.179813 4.720941 2.177791 3.918591 3.443978 3.777671 3.061765 4.110566 4.283782 3.066510 5.027375 0.000000 2.753830 4.100234 2.177834 4.518695 3.421927 5.295810 6.557261 5.924135 3.433111 1.098041 6.805327 3.937021 7.840358 3.914681 2.176994 3.441833 2.386136 4.102425 2.988679 4.223535 5.442463 6.495717 4.339430 0.000000 5.476112 3.940015 6.222817 3.457425 6.280055 3.426998 2.177825 2.178313 6.049718 7.476497 1.096874 4.716046 2.772717 7.170065 8.412232 8.282194 5.906610 6.306552 7.337117 6.139831 4.327103 2.497280 5.248056 7.872141 0.000000 2.990869 2.921778 3.589829 2.187499 4.337571 4.243136 4.917088 3.271485 4.570234 3.896949 4.505526 1.107906 6.411068 5.573336 5.036525 5.777997 2.288300 5.168111 4.735437 4.507953 5.015512 3.481993 4.834689 3.646018 5.392353 0.000000 4.084525 3.487968 4.370498 2.172036 5.573688 4.623910 4.875241 2.620142 4.895372 4.830182 4.032990 1.103358 6.369089 5.742522 5.688455 6.103674 3.751862 6.188184 6.131100 5.813952 5.601076 2.334763 4.987705 4.884330 4.697607 1.783548 0.000000 2.941791 2.904299 2.767577 2.185399 4.485360 4.235559 4.921742 3.288192 3.380463 3.094161 4.520164 1.105723 6.416011 4.136185 3.907393 4.369200 2.731495 5.048796 4.885778 5.018654 5.005949 3.509825 3.761497 3.305329 5.413362 1.777127 1.787160 0.000000 5.350207 4.242293 5.978650 4.901576 5.382052 2.905534 2.182759 4.487471 5.469204 7.395391 3.272336 6.398603 1.106835 6.543386 8.225778 7.859581 6.239148 4.826753 6.440187 5.307091 2.844916 5.383288 4.423955 7.979363 3.508876 6.974798 6.912916 6.738225 0.000000 6.032737 4.664261 6.868308 4.911499 6.278185 3.472145 2.179954 4.076109 6.547115 8.260108 2.666271 6.398871 1.103775 7.701578 9.205875 8.964263 6.710350 5.985776 7.380464 6.008023 3.805123 4.757608 5.557122 8.720775 2.418882 6.951516 6.688801 6.978946 1.783939 0.000000 5.302249 4.209793 6.329358 4.902291 5.147165 2.856846 2.182340 4.518100 6.209294 7.692534 3.314643 6.398014 1.106339 7.472080 8.747052 8.655169 5.993276 4.825344 6.210697 4.711285 2.749367 5.427574 5.306035 8.052045 3.577960 6.732148 6.934105 6.955384 1.779270 1.785236 0.000000 4.756178 5.044238 3.450435 5.498095 5.382358 5.429171 6.185452 6.227375 2.176379 3.912877 6.542824 5.743090 7.003668 1.096248 3.437254 2.179136 5.549457 4.948501 5.638989 6.392646 5.496831 6.839221 2.503757 5.010907 7.337892 6.440025 6.399067 4.927936 6.512126 7.748044 7.663925 0.000000 4.740743 5.912711 3.453998 6.223465 5.364053 6.999786 8.179776 7.507960 3.918850 2.177891 8.387232 5.563016 9.397199 3.438105 1.096182 2.180453 4.713056 5.659450 4.888198 6.357172 7.106756 7.976730 5.014724 2.503334 9.394886 5.596659 6.311418 4.582649 9.306013 10.259829 9.772660 4.346348 0.000000 5.487264 6.277729 3.947889 6.616957 6.125293 7.060280 8.043022 7.640305 3.446448 3.443682 8.292022 6.311511 9.069130 2.182965 2.182534 1.095896 5.907683 5.996070 5.952658 7.216195 7.136420 8.129679 4.349746 4.348188 9.185677 6.751154 6.966896 5.272219 8.723069 9.870161 9.624123 2.514036 2.515579 0.000000 0.9389163 0.3182732 0.3016464 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= 194 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8165 LenP2D= 27165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.59D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.305995207330 -619.431773109117 -0.125777901788 -619.625936121241 -0.194163012123 -619.620875641041 0.005060480200 -619.629905146408 -0.009029505367 -619.630202446156 -0.000297299748 -619.630214575856 -0.000012129700 -619.630216599893 -0.000002024037 -619.630215039731 0.000001560162 -619.630215515477 -0.000000475746 -619.630215422667 0.000000092810 -619.630215565873 -0.000000143206 -619.630215569908 -0.000000004035 -619.630215570031 -0.000000000123 -619.630215570036 -0.000000000005 -619.630215570048 -0.000000000012 -619.630215570 16 6.173604857144e+02 -3.518411908099e+03 1.241190312140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73391211e-03 -3.32319333e-02 7.03644421e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 -0.023319799 -0.015118142 0.017028836 0.045567913 0.005967288 0.032733854 -0.009470866 0.001075485 0.005478373 -0.009599842 -0.023944735 -0.020404277 0.010075717 0.004638041 -0.000496887 -0.017082792 0.011837346 -0.007153543 -0.011500654 0.011541814 0.001709339 -0.008770841 -0.000746298 -0.006899308 0.002557419 0.013467968 -0.006702708 0.007475324 -0.005604690 0.001660091 -0.006126652 -0.004917341 -0.006249189 0.001756729 -0.007558436 -0.005076985 -0.006609219 0.005368562 0.002429355 0.000812801 0.007607058 -0.004921069 0.009869840 -0.005603151 0.001249132 0.011540548 0.004099104 -0.007814237 0.002021737 -0.007166496 -0.001902455 -0.001500738 0.006464431 -0.000066727 0.005500254 -0.001641616 0.003261108 -0.005418067 -0.001731769 0.000470698 0.003223230 0.002282265 0.005879748 -0.000477850 -0.006061884 -0.003322549 -0.009003428 -0.001243203 0.001610217 -0.001890145 -0.005646731 0.004305756 -0.006235131 0.002567490 -0.002011563 0.004662674 -0.005165882 0.006024157 -0.003617082 -0.002431817 -0.003195014 0.008528638 -0.000731195 0.001712537 0.000191801 0.008468983 -0.003369694 -0.005402832 0.000946844 -0.002957069 0.001049794 0.005082731 0.004740437 -0.000441561 0.005470827 -0.004091719 0.006028023 -0.003409936 0.000178077 0.005605058 0.001837087 -0.003836721 0.045567913 0.009092523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -619.647914618782 -619.647961851554 -0.000047232772 -619.647871177147 0.000090674407 -619.647871429975 -0.000000252828 -619.647871615509 -0.000000185534 -619.647871769139 -0.000000153630 -619.647871803463 -0.000000034324 -619.647871803877 -0.000000000414 -619.647871804004 -0.000000000127 -619.647871804000 0.000000000004 -619.647871804 10 6.162136070649e+02 -3.481967765689e+03 1.223635195782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 -9.91088 -9.91060 -9.90586 -9.90443 -9.90418 -9.90298 -9.90182 -9.90133 -9.90039 -9.89718 -9.89339 -9.89304 -9.89083 -9.88728 -9.88449 -9.88351 -0.78188 -0.76819 -0.72325 -0.70072 -0.66965 -0.66410 -0.64568 -0.63889 -0.58704 -0.57275 -0.54199 -0.53393 -0.51450 -0.49341 -0.45434 -0.43145 -0.42033 -0.40845 -0.40194 -0.38359 -0.37835 -0.37232 -0.36722 -0.36626 -0.36161 -0.35196 -0.34465 -0.34055 -0.32581 -0.32155 -0.31778 -0.30749 -0.29834 -0.29693 -0.28511 -0.28201 -0.27498 -0.22168 -0.21704 -0.20961 -0.19820 -0.03704 -0.03360 -0.02398 -0.02331 0.08478 0.08997 0.09528 0.09699 0.10345 0.10558 0.11194 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17428 0.81397 0.71669 0.68375 0.86164 0.91379 0.86264 0.07464 0.17591 0.05717 1.17440 0.81383 0.75044 0.43747 0.86684 0.87659 0.83449 -0.05097 -0.06458 0.01618 1.17444 0.81391 0.75655 0.40179 0.88804 0.84820 0.83015 -0.11180 -0.06796 -0.00832 1.17440 0.81389 0.75317 0.42608 0.87752 0.86177 0.83776 -0.01708 -0.02766 0.00876 1.17426 0.81425 0.72414 0.71394 0.92695 0.90423 0.87147 0.24422 0.19837 0.17333 1.17434 0.81389 0.74482 0.59696 0.88432 0.88585 0.85675 0.11098 0.24078 0.23087 1.17441 0.81401 0.75492 0.39597 0.87347 0.86296 0.83855 -0.10274 -0.04500 -0.01230 1.17440 0.81401 0.75281 0.54087 0.88087 0.88454 0.84566 0.11203 0.20104 0.21275 1.17438 0.81400 0.75141 0.55773 0.92693 0.85477 0.83251 0.14338 0.18580 0.13710 1.17439 0.81405 0.75047 0.55380 0.90386 0.86720 0.84299 0.07233 0.22909 0.23255 1.17440 0.81404 0.75111 0.55827 0.89337 0.87515 0.84317 0.21502 0.13223 0.18676 1.17418 0.81426 0.72119 0.74502 0.92386 0.88873 0.92052 0.23064 0.18842 0.24078 1.17420 0.81430 0.72302 0.73283 0.90695 0.89564 0.92702 0.21495 0.19081 0.24199 1.17442 0.81412 0.75505 0.52742 0.90133 0.86215 0.83911 -0.02162 0.17890 0.19846 1.17442 0.81415 0.75485 0.52414 0.91785 0.85607 0.82902 0.13174 0.11339 0.11358 1.17442 0.81417 0.75421 0.53769 0.91624 0.85024 0.83688 0.10918 0.08887 0.16603 0.51513 0.27470 0.51190 0.26920 0.51147 0.25707 0.51061 0.26444 0.51832 0.23984 0.51731 0.25613 0.51534 0.23206 0.51671 0.25313 0.51684 0.25440 0.50880 0.27039 0.51238 0.26097 0.50744 0.23798 0.50831 0.26317 0.51145 0.26591 0.50858 0.26380 0.51630 0.26086 0.51645 0.26004 0.51610 0.25767 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 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 H H H -0.334480 0.345304 0.474988 0.291382 -0.745148 -0.539557 0.445764 -0.418994 -0.378019 -0.440729 -0.443522 -0.847610 -0.821693 -0.229343 -0.229200 -0.247931 0.210173 0.218897 0.231456 0.224953 0.241839 0.226560 0.252598 0.230156 0.228753 0.220815 0.226659 0.254576 0.228517 0.222639 0.227622 0.222840 0.223505 0.226229 0.00000 2.44424211e-02 -4.54157919e-03 1.13039892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0621 -0.0115 0.2873 0.2942 -90.7639 -91.1730 -94.6478 -4.2317 0.7389 -1.1897 1.4310 1.0219 -2.4529 -4.2317 0.7389 -1.1897 21.5743 3.5017 -5.5056 0.0100 5.2299 -24.9511 1.8791 1.2281 -6.7598 -18.1850 -3588.2598 -978.8315 -813.9772 23.0047 2.7805 104.9449 -54.7666 7.2333 -52.7275 -796.5944 -749.6820 -279.1888 -38.2544 5.5837 54.6953 0 -619.6478718 8.952E-9 1.763E-5 1.0639332,0.7597508,-1.823684,-3.1461656,0.5493623,-0.8845234 C01 [X(C16H18)] 0.0244424 -0.0045416 0.1130399 @ -0.000021730 -0.000008376 0.000002355 0.000028173 -0.000021929 -0.000019185 -0.000020589 0.000038795 -0.000024872 0.000021011 0.000034813 0.000033676 0.000021353 -0.000004238 0.000011744 -0.000063150 0.000014583 -0.000015025 0.000036259 0.000034709 0.000050623 -0.000041480 0.000022928 -0.000004444 0.000003751 -0.000018229 -0.000009399 0.000037537 0.000000272 -0.000001573 0.000021013 -0.000037862 -0.000022705 -0.000001771 -0.000005454 -0.000002347 -0.000020877 -0.000039649 0.000013390 0.000025798 -0.000014797 -0.000006374 -0.000022455 -0.000016190 0.000015010 -0.000019811 0.000016170 -0.000019707 -0.000006968 -0.000000543 -0.000001254 0.000009385 -0.000004412 -0.000003721 0.000001013 0.000004658 -0.000003817 0.000004612 0.000004246 0.000000639 0.000015441 -0.000008878 0.000003636 0.000001680 -0.000005530 0.000010572 0.000002183 -0.000003867 0.000000612 -0.000003081 -0.000001814 -0.000005020 -0.000011602 0.000001046 0.000017959 0.000000326 -0.000005455 0.000001471 -0.000004424 0.000004365 0.000003753 -0.000007275 0.000000857 0.000003371 0.000013716 0.000006064 0.000000096 0.000005419 0.000007110 0.000000261 0.000005072 0.000017682 -0.000010240 -0.000005326 -0.000003269 -0.000003981 -0.000001227 -0.000001916 -0.000009688 -0.000001974 -0.000005889 -0.000005816 192.17119999999994 AuxInfo=1/0/N:13,12,5,16,14,15,9,10,11,8,6,7,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:34CC3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s6;s4;s3;s3;s7s8;s4;s7;s9;s10;s14s15;s1;s5;s5;s5;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000110796 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:13,12,5,16,14,15,9,10,11,8,6,7,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:34CC3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s6;s4;s3;s3;s7s8;s4;s7;s9;s10;s14s15;s1;s5;s5;s5;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32541.inp" -scrdir="/scratch/" chk=000110796-Freq.chk nprocshared=12 mem=21GB #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 000110796 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 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 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000295 0.000061 0.126246 0.029676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.555826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.4710422884 196 456 196 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 192.17119999999994 AuxInfo=1/0/N:13,12,5,16,14,15,9,10,11,8,6,7,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:34CC3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s6;s4;s3;s3;s7s8;s4;s7;s9;s10;s14s15;s1;s5;s5;s5;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.536172 0.000000 1.540840 2.560336 0.000000 2.567359 1.432496 3.266985 0.000000 1.553105 2.593301 2.520332 3.896626 0.000000 2.574311 1.414717 3.547652 2.451922 2.952577 0.000000 3.894132 2.485914 4.772613 2.872430 4.358579 1.419157 0.000000 3.856434 2.446971 4.539850 1.414655 5.019961 2.791256 2.452512 0.000000 2.581656 3.012149 1.418252 3.676741 3.360208 3.620439 4.646591 4.664618 0.000000 2.563929 3.795011 1.418511 4.275395 3.342619 4.904005 6.136192 5.622863 2.437468 0.000000 4.379319 2.843213 5.162924 2.470886 5.214073 2.426545 1.413583 1.413573 5.080517 6.422615 0.000000 2.994058 2.579619 3.351102 1.519598 4.491905 3.861130 4.391566 2.537916 4.025204 3.879587 3.852057 0.000000 5.125963 3.871813 5.978123 4.392255 5.248342 2.554820 1.519909 3.855003 5.693993 7.377926 2.558947 5.911471 0.000000 3.880653 4.393240 2.461077 4.882705 4.572816 4.991024 5.921053 5.809238 1.413177 2.816649 6.273007 4.991439 6.894433 0.000000 3.871038 4.965636 2.464671 5.350540 4.561709 5.990944 7.153386 6.606257 2.822693 1.413158 7.405256 4.876288 8.343119 2.442500 0.000000 4.391479 5.212358 2.851995 5.610402 5.073114 6.031800 7.066721 6.691738 2.452661 2.449128 7.345621 5.364610 8.137587 1.414306 1.414233 0.000000 1.109644 2.146688 2.141340 2.715424 2.149638 3.355780 4.561787 4.081447 3.422795 2.625559 4.833040 2.674667 5.873859 4.586415 4.027428 4.833188 0.000000 2.213539 2.936030 2.781300 4.340993 1.104983 2.886329 4.241311 5.314619 3.156482 3.766214 5.285460 5.132292 4.904378 4.304082 4.771947 4.998846 3.088696 0.000000 2.190654 3.532617 2.750794 4.713056 1.104533 4.045019 5.455371 5.944602 3.750113 3.101984 6.259243 5.031069 6.344333 4.743579 4.250646 4.956233 2.448457 1.777573 0.000000 2.206610 2.824481 3.494713 4.077222 1.105349 2.949118 4.228803 5.054172 4.338229 4.308353 5.125814 4.789041 5.009161 5.617076 5.595471 6.154444 2.525864 1.794065 1.792771 0.000000 2.772227 2.171053 3.710527 3.444410 2.555472 1.096053 2.164913 3.887260 3.749423 5.042987 3.414600 4.746314 2.735143 5.081565 6.102134 6.122739 3.665025 2.191498 3.634277 2.517926 0.000000 4.733571 3.440028 5.298893 2.168926 5.997228 3.888352 3.440895 1.097113 5.429181 6.238675 2.172994 2.721445 4.730221 6.446412 7.144088 7.240944 4.803566 6.353035 6.862618 6.036602 4.984334 0.000000 2.783715 2.703173 2.176387 3.447720 3.459087 2.927030 3.792817 4.179767 1.096005 3.431472 4.332672 4.179813 4.720941 2.177791 3.918592 3.443979 3.777671 3.061765 4.110566 4.283782 3.066510 5.027374 0.000000 2.753830 4.100235 2.177835 4.518696 3.421927 5.295810 6.557262 5.924136 3.433112 1.098041 6.805328 3.937022 7.840358 3.914681 2.176994 3.441833 2.386136 4.102426 2.988679 4.223535 5.442464 6.495718 4.339431 0.000000 5.476113 3.940016 6.222817 3.457426 6.280056 3.426999 2.177826 2.178313 6.049718 7.476498 1.096874 4.716047 2.772718 7.170065 8.412232 8.282194 5.906610 6.306553 7.337118 6.139831 4.327103 2.497280 5.248056 7.872142 0.000000 2.990869 2.921779 3.589829 2.187499 4.337571 4.243136 4.917088 3.271485 4.570235 3.896949 4.505527 1.107906 6.411069 5.573336 5.036524 5.777997 2.288300 5.168112 4.735437 4.507953 5.015512 3.481993 4.834690 3.646018 5.392354 0.000000 4.084526 3.487968 4.370498 2.172036 5.573688 4.623911 4.875242 2.620142 4.895372 4.830182 4.032991 1.103358 6.369089 5.742522 5.688454 6.103673 3.751862 6.188185 6.131100 5.813951 5.601076 2.334764 4.987705 4.884330 4.697608 1.783548 0.000000 2.941791 2.904299 2.767576 2.185399 4.485359 4.235559 4.921742 3.288193 3.380462 3.094161 4.520165 1.105724 6.416011 4.136184 3.907392 4.369199 2.731495 5.048796 4.885777 5.018654 5.005949 3.509825 3.761497 3.305329 5.413363 1.777127 1.787161 0.000000 5.350207 4.242293 5.978651 4.901576 5.382052 2.905535 2.182759 4.487471 5.469204 7.395392 3.272336 6.398603 1.106835 6.543386 8.225778 7.859582 6.239147 4.826754 6.440187 5.307091 2.844915 5.383288 4.423954 7.979363 3.508877 6.974799 6.912916 6.738225 0.000000 6.032736 4.664261 6.868308 4.911499 6.278185 3.472145 2.179954 4.076109 6.547115 8.260108 2.666271 6.398871 1.103774 7.701577 9.205875 8.964263 6.710349 5.985776 7.380464 6.008023 3.805123 4.757608 5.557122 8.720775 2.418883 6.951517 6.688801 6.978946 1.783938 0.000000 5.302249 4.209793 6.329359 4.902292 5.147164 2.856847 2.182340 4.518101 6.209294 7.692534 3.314643 6.398014 1.106339 7.472080 8.747052 8.655170 5.993276 4.825344 6.210697 4.711284 2.749367 5.427574 5.306035 8.052045 3.577961 6.732148 6.934105 6.955384 1.779270 1.785236 0.000000 4.756178 5.044238 3.450435 5.498096 5.382359 5.429171 6.185452 6.227376 2.176379 3.912878 6.542824 5.743090 7.003669 1.096249 3.437254 2.179136 5.549456 4.948502 5.638988 6.392646 5.496831 6.839221 2.503758 5.010907 7.337892 6.440025 6.399067 4.927935 6.512126 7.748043 7.663925 0.000000 4.740743 5.912711 3.453997 6.223465 5.364054 6.999785 8.179776 7.507960 3.918850 2.177891 8.387232 5.563016 9.397199 3.438105 1.096182 2.180452 4.713056 5.659449 4.888198 6.357172 7.106756 7.976730 5.014724 2.503334 9.394886 5.596659 6.311418 4.582648 9.306013 10.259829 9.772659 4.346348 0.000000 5.487265 6.277729 3.947889 6.616957 6.125294 7.060280 8.043022 7.640306 3.446448 3.443682 8.292022 6.311511 9.069130 2.182965 2.182534 1.095896 5.907683 5.996070 5.952658 7.216195 7.136421 8.129679 4.349747 4.348188 9.185678 6.751154 6.966896 5.272219 8.723069 9.870162 9.624123 2.514036 2.515579 0.000000 C16H18 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 0 192.17119999999994 AuxInfo=1/0/N:13,12,5,16,14,15,9,10,11,8,6,7,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:34CC3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s6;s4;s3;s3;s7s8;s4;s7;s9;s10;s14s15;s1;s5;s5;s5;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9389162 0.3182732 0.3016464 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= 8778 NPrTT= 44346 LenC2= 8165 LenP2D= 27165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.59D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.354467966626 -619.468577853248 -0.114109886622 -619.646260150614 -0.177682297365 -619.644587059593 0.001673091020 -619.647745726145 -0.003158666552 -619.647884549514 -0.000138823369 -619.647893942370 -0.000009392855 -619.647894621453 -0.000000679084 -619.647894709215 -0.000000087762 -619.647894936784 -0.000000227569 -619.647895085747 -0.000000148962 -619.647895092372 -0.000000006625 -619.647895092973 -0.000000000601 -619.647895093053 -0.000000000080 -619.647895093052 0.000000000002 -619.647895093060 -0.000000000008 -619.647895093 16 6.162134231889e+02 -3.481967613927e+03 1.223635253356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330781. IVT= 137722 IEndB= 137722 NGot= 2818572288 MDV= 2632064096 LenX= 2632064096 LenY= 2632025239 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203018. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 3.48D+02 7.61D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 6.26D+01 1.34D+00. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 2.26D-01 4.47D-02. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 3.36D-05 5.45D-04. 56 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 7.47D-09 7.31D-06. 5 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 6.77D-13 5.80D-08. 3 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 4.40D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.069 -14.858 147.845 -9.051 4.843 138.413 360.253 -38.770 276.649 -31.635 19.225 264.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.600S Wed Aug 9 20:10:39 2017 -9.91087 -9.91059 -9.90586 -9.90444 -9.90419 -9.90298 -9.90181 -9.90133 -9.90039 -9.89717 -9.89339 -9.89304 -9.89084 -9.88729 -9.88449 -9.88351 -0.78189 -0.76820 -0.72325 -0.70072 -0.66965 -0.66410 -0.64569 -0.63889 -0.58704 -0.57275 -0.54198 -0.53393 -0.51451 -0.49341 -0.45434 -0.43146 -0.42034 -0.40845 -0.40193 -0.38359 -0.37835 -0.37231 -0.36722 -0.36626 -0.36161 -0.35196 -0.34465 -0.34055 -0.32581 -0.32155 -0.31778 -0.30749 -0.29834 -0.29692 -0.28510 -0.28201 -0.27498 -0.22167 -0.21703 -0.20961 -0.19819 -0.03703 -0.03359 -0.02398 -0.02331 0.08478 0.08997 0.09527 0.09699 0.10344 0.10558 0.11193 0.12521 0.13612 0.13721 0.14063 0.14480 0.15430 0.15588 0.15956 0.16178 0.16725 0.16952 0.17543 0.18513 0.18556 0.19258 0.20174 0.20586 0.22164 0.22249 0.22717 0.24031 0.24910 0.25208 0.25843 0.26296 0.27081 0.28005 0.28224 0.28607 0.30384 0.31281 0.31840 0.33141 0.33826 0.34475 0.35704 0.35741 0.36256 0.36873 0.37372 0.38246 0.38348 0.38923 0.39117 0.40851 0.41160 0.41651 0.41776 0.42936 0.43369 0.44122 0.44649 0.45597 0.46216 0.47770 0.48165 0.48797 0.49838 0.50730 0.51726 0.52721 0.53373 0.56642 0.57682 0.59190 0.59419 0.62242 0.63042 0.64601 0.64940 0.65871 0.67955 0.69706 0.72454 0.74465 0.74881 0.77872 0.83861 0.85557 0.88007 0.90212 0.91827 0.92496 0.93027 0.96425 0.98246 0.98665 0.99810 1.02632 1.04369 1.05355 1.07155 1.07666 1.07873 1.10455 1.11279 1.12221 1.13327 1.15623 1.18095 1.18278 1.20025 1.22092 1.22407 1.28228 1.30897 1.33142 1.38229 1.38461 1.45011 1.47717 1.52420 22.30339 22.38597 22.54898 22.56267 22.56885 22.59213 22.62167 22.64914 22.65556 22.67066 22.69085 22.70956 22.72781 22.72954 22.78593 22.81924 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 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 H H H -0.334683 0.345337 0.475385 0.291418 -0.745171 -0.539873 0.445913 -0.418929 -0.378166 -0.440803 -0.443599 -0.847685 -0.821611 -0.229333 -0.229219 -0.247970 0.210238 0.218897 0.231439 0.224968 0.241856 0.226546 0.252680 0.230152 0.228785 0.220850 0.226655 0.254607 0.228501 0.222622 0.227610 0.222830 0.223514 0.226240 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 C C C C C C C C C C C C C C C C -0.124445 0.345337 0.475385 0.291418 -0.069867 -0.298017 0.445913 -0.192383 -0.125486 -0.210651 -0.214814 -0.145574 -0.142879 -0.006502 -0.005705 -0.021730 0.00000 -2.34823951e-02 -4.34192502e-02 1.04796222e-01 2.13069096e+02 -1.48578953e+01 1.47845115e+02 -9.05138614e+00 4.84291806e+00 1.38413157e+02 -9.9488 -8.6258 -0.0006 -0.0005 -0.0004 6.6619 22.5615 33.2984 38.2216 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 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 22.3828 33.0845 38.1716 62.7712 120.8794 135.9313 166.5044 185.5029 212.7022 246.7795 274.2744 298.2615 313.5889 327.1424 364.5864 403.2890 442.3025 458.4453 475.6623 515.4102 552.6337 581.2574 617.6099 640.4277 704.2202 707.3511 737.3676 755.3918 771.1371 778.0120 823.0634 855.2245 902.1892 907.0373 921.5296 953.2805 975.7899 977.9756 989.8050 994.3366 997.9595 1007.2781 1026.0643 1043.6344 1048.7764 1050.9422 1061.1402 1086.5488 1130.8881 1165.1413 1170.8379 1187.1353 1192.6777 1218.5180 1249.7217 1258.8389 1290.7391 1313.4086 1332.2154 1367.1040 1381.9237 1389.0081 1396.0399 1399.4462 1411.7542 1439.2305 1468.8005 1470.3039 1470.9928 1472.0354 1478.5449 1482.1341 1487.8767 1497.6532 1584.8222 1591.4596 1610.6522 1624.6624 2968.5248 2969.2825 2972.8477 2980.7308 3044.8110 3049.9707 3079.1150 3080.5501 3080.9362 3081.8420 3108.3879 3111.1287 3121.5492 3129.3096 3133.7122 3137.2557 3144.2765 3160.8505 1.1211 2.9677 3.6021 4.5718 2.3546 2.6018 1.2243 3.0678 3.6061 3.6074 2.5093 1.1862 2.8514 3.1397 3.2320 2.8282 3.0288 4.7174 2.9839 3.5000 3.0168 4.2000 6.0942 4.1354 3.1364 2.0954 3.8649 2.8578 2.0343 3.1291 1.2743 1.2483 2.5309 1.4537 1.4052 1.3497 1.5978 1.3956 5.0942 1.3455 2.0702 1.3533 2.1875 1.5824 1.5995 2.3204 1.5855 1.5980 2.4376 1.5635 1.0572 1.1368 2.0118 1.7615 2.7693 1.7946 1.4994 1.4211 1.3567 4.4726 6.4934 1.2040 1.2494 1.2650 2.9799 2.1700 1.0546 1.0474 1.0753 1.0624 1.9140 1.1093 1.4441 1.9735 5.6084 6.0442 6.0698 6.3372 1.0515 1.0687 1.0372 1.0352 1.0952 1.0975 1.0996 1.0987 1.1001 1.0986 1.0873 1.0870 1.0856 1.0903 1.0911 1.0963 1.0956 1.1014 0.0003 0.0019 0.0031 0.0106 0.0203 0.0283 0.0200 0.0622 0.0961 0.1294 0.1112 0.0622 0.1652 0.1980 0.2531 0.2710 0.3491 0.5842 0.3978 0.5478 0.5428 0.8361 1.3696 0.9993 0.9164 0.6177 1.2381 0.9608 0.7127 1.1159 0.5086 0.5379 1.2137 0.7047 0.7031 0.7227 0.8964 0.7864 2.9405 0.7838 1.2148 0.8090 1.3569 1.0154 1.0366 1.5100 1.0519 1.1115 1.8367 1.2506 0.8539 0.9439 1.6861 1.5409 2.5483 1.6756 1.4718 1.4443 1.4187 4.9250 7.3061 1.3687 1.4347 1.4597 3.4992 2.6483 1.3406 1.3341 1.3709 1.3563 2.4653 1.4358 1.8836 2.6080 8.2994 9.0194 9.2775 9.8553 5.4595 5.5517 5.4008 5.4188 5.9821 6.0152 6.1422 6.1431 6.1526 6.1477 6.1897 6.1989 6.2323 6.2909 6.3128 6.3577 6.3816 6.4833 0.3579 0.0385 0.0302 0.2169 0.9339 1.5933 0.4204 0.3181 1.8631 0.8108 0.3135 0.1141 0.1941 0.7299 0.4291 0.0657 5.2560 0.3383 0.9759 11.5565 11.2992 5.8246 0.2256 0.5845 12.8802 39.3947 3.4145 7.8978 31.8309 3.2644 32.7396 0.0675 2.9233 6.1078 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