Gaussian 09 GINC-KIMIK2131 CBGUSER 000064802 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:13,16,11,12,14,15,7,8,9,10,2,3,4,6,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:30O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8557.inp" -scrdir="/scratch/" chk=000064802.chk nprocshared=8 mem=31GB #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 000064802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 3 4 17 18 5 19 20 7 8 6 9 10 11 21 12 22 14 23 15 24 13 25 13 26 27 16 28 16 29 30 1.248 1.5304 1.5069 1.0979 1.098 1.54 1.0967 1.0967 1.3872 1.3872 1.4544 1.3948 1.3949 1.3948 1.0864 1.3949 1.0862 1.3949 1.0852 1.3948 1.0868 1.3949 1.0862 1.3948 1.086 1.0861 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 17 2 2 2 5 5 19 2 2 7 1 1 3 5 5 9 4 4 11 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 2 2 2 2 2 2 3 3 3 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 4 17 18 17 18 18 5 19 20 19 20 20 7 8 8 3 6 6 9 10 10 11 21 21 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 111.6979 110.1365 110.137 109.6672 109.6804 105.3268 113.4001 109.1894 108.9438 108.1099 108.1242 108.9907 119.4457 119.4562 121.0982 119.2887 120.7617 119.9496 120.0556 119.9503 119.9941 119.4559 121.1031 119.4409 119.446 121.1087 119.4452 120.0028 122.5968 117.4003 120.001 121.4288 118.5702 120.0011 120.0075 119.9914 120.0059 120.0039 119.9902 119.9929 119.9996 120.0075 120.0031 120.0337 119.9632 120.009 120.0144 119.9767 119.99 120.0055 120.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 19 19 20 20 2 2 8 8 2 2 7 7 1 1 3 3 5 5 10 10 5 5 9 9 4 4 21 21 4 4 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 5 19 20 5 19 20 5 19 20 7 8 7 8 7 8 1 6 1 6 1 6 11 21 11 21 12 22 12 22 9 10 9 10 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 16 28 16 28 16 29 16 29 12 27 12 27 11 27 11 27 15 30 15 30 14 30 14 30 -179.6307 59.7567 -59.1735 -57.5101 -178.1226 62.9471 58.2315 -62.3811 178.6887 -90.0179 90.0025 147.5923 -32.3874 32.3818 -147.5979 -1.2053 178.7788 120.0156 -60.0003 -122.1255 57.8586 -179.9978 0.1278 -0.0185 -179.8928 179.9995 -0.1293 0.0202 179.8914 179.9773 -0.0928 -0.0065 179.9233 179.9157 0.0198 -0.0142 -179.9101 -179.9205 0.0532 0.0094 179.9831 0.0086 -179.9588 179.8851 -0.0823 -0.012 179.961 -179.8854 0.0876 0.0142 -179.9663 179.9154 -0.0651 -0.0047 179.9947 -179.9791 0.0202 -0.0008 -179.981 179.9666 -0.0136 0.0025 179.9827 -179.9705 0.0097 -0.0094 -179.9995 179.9711 -0.0189 0.0047 179.9947 -179.9947 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 6826 LenP2D= 22656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.91D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00363 0.00641 0.01364 0.01601 0.01910 0.02133 0.02146 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02178 0.02189 0.02212 0.02221 0.03243 0.04092 0.04208 0.04945 0.05474 0.08855 0.09252 0.12736 0.13022 0.14261 0.15546 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16023 0.21080 0.21906 0.21950 0.21997 0.22000 0.22007 0.22545 0.23438 0.24392 0.24985 0.25055 0.26522 0.27795 0.30000 0.31445 0.33903 0.33911 0.33940 0.34065 0.34889 0.35197 0.35244 0.35256 0.35258 0.35260 0.35264 0.35269 0.35282 0.35463 0.38267 0.42213 0.42318 0.42732 0.42881 0.45312 0.46185 0.46482 0.46488 0.46762 0.46896 0.47618 0.49762 0.83424 RFO step: Lambda=-5.06116509D-08. 1 2 0.00130565 0.00000088 0.00000070 0.00000045 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.39409 2.92428 2.87519 2.08811 2.08800 2.89495 2.09626 2.09610 2.68201 2.68207 2.84465 2.68635 2.68718 2.67092 2.07415 2.67082 2.07417 2.66699 2.06943 2.66152 2.06966 2.67275 2.07137 2.67278 2.07136 2.07084 2.67308 2.07013 2.67661 2.07015 2.07079 1.94586 1.89592 1.89654 1.93475 1.93509 1.85271 1.97525 1.91937 1.91942 1.90218 1.90239 1.84024 2.10937 2.10862 2.06484 2.10839 2.10319 2.07160 2.13841 2.06609 2.07868 2.11134 2.08227 2.08952 2.11152 2.08213 2.08949 2.10054 2.10082 2.08183 2.10353 2.05918 2.12048 2.09669 2.09244 2.09404 2.09653 2.09251 2.09412 2.08544 2.09882 2.09890 2.09607 2.09332 2.09380 2.09449 2.09449 2.09420 2.09306 2.09432 2.09580 -3.13923 1.01208 -1.00703 -1.00224 -3.13412 1.12996 1.00611 -1.12577 3.13831 -1.56314 1.54939 2.60554 -0.56513 0.55241 -2.61826 -0.00407 3.13721 2.13738 -1.00452 -2.14575 0.99553 3.11155 -0.04134 -0.00168 3.12861 -3.11150 0.04137 0.00175 -3.12857 -3.13998 0.00175 0.00192 -3.13954 -3.14140 0.00027 0.00006 -3.14146 3.14128 -0.00026 -0.00018 3.14146 -0.00047 3.13470 -3.13072 0.00445 0.00033 -3.13474 3.13060 -0.00447 0.00008 3.14157 -3.14159 -0.00010 0.00016 -3.14139 -3.14148 0.00015 0.00258 3.13751 -3.13258 0.00235 -0.00251 -3.13744 3.13256 -0.00237 -0.00010 3.14145 -3.14159 -0.00004 -0.00002 -3.14157 3.14153 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -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 0.00000 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 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-0.00022 -0.00026 -0.00011 -0.00007 -0.00004 -0.00013 -0.00010 0.00005 0.00008 0.00012 0.00017 -0.00003 0.00002 -0.00012 -0.00016 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 -0.00007 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00003 0.00007 0.00003 -0.00007 0.00002 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00003 0.00008 0.00005 -0.00008 0.00000 0.00002 -0.00001 0.00001 0.00006 -0.00006 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00010 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00001 0.00007 0.00002 0.00003 -0.00010 0.00003 0.00006 0.00003 0.00001 -0.00003 -0.00018 -0.00004 -0.00006 0.00015 0.00008 0.00007 0.00001 -0.00007 0.00006 0.00004 -0.00007 0.00003 0.00007 -0.00012 0.00006 -0.00003 0.00006 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00015 -0.00013 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00007 -0.00007 0.00001 0.00004 -0.00005 0.00015 0.00011 0.00009 0.00015 0.00011 0.00009 0.00017 0.00013 0.00010 -0.00159 -0.00173 -0.00159 -0.00173 -0.00158 -0.00172 0.00003 0.00001 -0.00003 -0.00006 0.00017 0.00015 -0.00005 -0.00001 0.00009 0.00012 0.00005 0.00006 -0.00009 -0.00008 -0.00018 -0.00014 -0.00016 -0.00011 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00008 -0.00007 -0.00011 -0.00011 0.00007 0.00009 0.00006 0.00008 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00006 -0.00005 0.00005 -0.00005 -0.00005 0.00005 -0.00007 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00012 0.00000 0.00006 0.00004 -0.00008 -0.00003 0.00001 -0.00005 -0.00002 0.00006 -0.00012 0.00000 0.00008 -0.00004 0.00004 -0.00003 0.00018 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00009 0.00000 0.00002 -0.00010 0.00003 0.00008 0.00009 0.00006 -0.00017 -0.00005 -0.00018 -0.00021 0.00019 0.00005 0.00021 -0.00002 -0.00011 0.00013 -0.00005 0.00000 0.00005 -0.00003 -0.00006 0.00009 -0.00007 0.00011 -0.00004 -0.00007 0.00012 -0.00005 -0.00002 0.00029 -0.00026 -0.00005 0.00012 -0.00006 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00004 0.00004 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00012 -0.00013 0.00003 0.00003 -0.00006 0.00019 0.00010 0.00007 0.00026 0.00018 0.00015 0.00012 0.00003 0.00000 -0.00192 -0.00191 -0.00196 -0.00195 -0.00184 -0.00183 -0.00004 -0.00004 -0.00016 -0.00016 0.00022 0.00022 0.00007 0.00015 0.00006 0.00014 -0.00007 -0.00010 -0.00006 -0.00009 -0.00021 -0.00018 -0.00021 -0.00018 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00005 -0.00013 -0.00013 0.00004 0.00007 0.00007 0.00010 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 2.39405 2.92439 2.87518 2.08817 2.08803 2.89486 2.09622 2.09611 2.68197 2.68205 2.84471 2.68623 2.68718 2.67100 2.07411 2.67086 2.07414 2.66716 2.06939 2.66151 2.06965 2.67275 2.07138 2.67281 2.07137 2.07084 2.67303 2.07013 2.67670 2.07015 2.07081 1.94577 1.89595 1.89662 1.93484 1.93515 1.85253 1.97520 1.91919 1.91921 1.90237 1.90244 1.84045 2.10935 2.10852 2.06497 2.10835 2.10319 2.07165 2.13837 2.06604 2.07878 2.11127 2.08238 2.08948 2.11145 2.08224 2.08944 2.10052 2.10110 2.08157 2.10347 2.05930 2.12042 2.09668 2.09248 2.09401 2.09653 2.09256 2.09408 2.08548 2.09881 2.09888 2.09602 2.09339 2.09378 2.09450 2.09462 2.09407 2.09309 2.09435 2.09575 -3.13904 1.01218 -1.00696 -1.00197 -3.13394 1.13011 1.00623 -1.12574 3.13831 -1.56506 1.54748 2.60358 -0.56707 0.55056 -2.62009 -0.00411 3.13717 2.13722 -1.00468 -2.14553 0.99576 3.11162 -0.04119 -0.00162 3.12875 -3.11156 0.04127 0.00169 -3.12866 -3.14018 0.00157 0.00171 -3.13972 -3.14136 0.00029 0.00007 -3.14147 3.14127 -0.00028 -0.00016 3.14147 -0.00051 3.13465 -3.13084 0.00432 0.00037 -3.13468 3.13068 -0.00437 0.00005 3.14155 3.14159 -0.00010 0.00014 -3.14141 -3.14149 0.00014 0.00260 3.13753 -3.13256 0.00237 -0.00253 -3.13745 3.13251 -0.00241 -0.00008 3.14146 -3.14158 -0.00004 -0.00002 -3.14155 3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.004807 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051149e-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 1 2 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 3 4 17 18 5 19 20 7 8 6 9 10 11 21 12 22 14 23 15 24 13 25 13 26 27 16 28 16 29 30 1.2669 1.5475 1.5215 1.105 1.1049 1.5319 1.1093 1.1092 1.4193 1.4193 1.5053 1.4216 1.422 1.4134 1.0976 1.4133 1.0976 1.4113 1.0951 1.4084 1.0952 1.4144 1.0961 1.4144 1.0961 1.0958 1.4145 1.0955 1.4164 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 17 2 2 2 5 5 19 2 2 7 1 1 3 5 5 9 4 4 11 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 2 2 2 2 2 2 3 3 3 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 4 17 18 17 18 18 5 19 20 19 20 20 7 8 8 3 6 6 9 10 10 11 21 21 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 111.4898 108.628 108.6637 110.8528 110.8725 106.1522 113.1735 109.9716 109.9744 108.9867 108.9989 105.4382 120.8577 120.8153 118.3067 120.8021 120.5042 118.6937 122.5217 118.3785 119.0998 120.9709 119.3053 119.7206 120.9811 119.2971 119.7187 120.3519 120.3679 119.2802 120.5231 117.9824 121.4945 120.1313 119.8882 119.9795 120.1226 119.8923 119.9841 119.4871 120.2538 120.2581 120.0958 119.9385 119.9657 120.0056 120.0057 119.9887 119.9237 119.9957 120.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 19 19 20 20 2 2 8 8 2 2 7 7 1 1 3 3 5 5 10 10 5 5 9 9 4 4 21 21 4 4 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 5 19 20 5 19 20 5 19 20 7 8 7 8 7 8 1 6 1 6 1 6 11 21 11 21 12 22 12 22 9 10 9 10 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 16 28 16 28 16 29 16 29 12 27 12 27 11 27 11 27 15 30 15 30 14 30 14 -179.8644 57.9877 -57.6987 -57.4239 -179.5717 64.7418 57.646 -64.5019 179.8116 -89.5612 88.7732 149.2862 -32.3794 31.6505 -150.015 -0.2335 179.7488 122.4628 -57.555 -122.9423 57.0399 178.2788 -2.3685 -0.0965 179.2561 -178.2755 2.3702 0.1005 -179.2538 -179.9075 0.1 0.1102 -179.8823 -179.9888 0.0153 0.0036 -179.9922 179.9823 -0.0149 -0.0104 179.9923 -0.0269 179.6049 -179.3769 0.2549 0.0189 -179.6076 179.3704 -0.256 0.0044 179.9987 180.0002 -0.0054 0.0093 -179.9886 -179.9936 0.0086 0.1476 179.7658 -179.4838 0.1344 -0.1437 -179.7618 179.4825 -0.1357 -0.0056 179.992 -179.9999 -0.0023 -0.0012 -179.9988 179.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:13,16,11,12,14,15,7,8,9,10,2,3,4,6,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:30O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776507 0.000000 2.410283 1.530431 0.000000 4.273315 1.506916 2.513623 0.000000 1.247986 2.566290 1.539993 3.898856 0.000000 2.351509 3.919131 2.592945 5.103816 1.454434 0.000000 5.096170 2.500076 3.327262 1.387199 4.698394 5.824932 0.000000 5.099823 2.500199 3.327252 1.387186 4.693767 5.809553 2.415871 0.000000 3.603940 4.442359 2.924603 5.311756 2.468399 1.394822 5.928062 5.905226 0.000000 2.792461 5.032204 3.871828 6.341489 2.467149 1.394891 7.071991 7.057098 2.415890 0.000000 6.456637 3.781848 4.549856 2.402638 5.999947 7.055084 1.394783 2.789705 6.995831 8.351455 0.000000 6.459606 3.781980 4.549896 2.402624 5.996396 7.042459 2.789559 1.394920 6.976539 8.338928 2.415873 0.000000 7.040413 4.281322 5.051498 2.774406 6.552987 7.590054 2.415932 2.416067 7.463787 8.916892 1.394879 1.394831 0.000000 4.766075 5.837169 4.318644 6.674234 3.747278 2.416001 7.241246 7.214160 1.394897 2.789650 8.251053 8.227338 8.701042 0.000000 4.186205 6.297614 5.008748 7.519557 3.746373 2.415966 8.203994 8.183722 2.789604 1.394811 9.427806 9.410246 9.975426 2.415839 0.000000 4.998435 6.636013 5.188353 7.662348 4.244311 2.789878 8.277650 8.252059 2.416065 2.416001 9.383662 9.361155 9.879819 1.394891 1.394821 0.000000 2.708800 1.097941 2.169014 2.142415 2.800969 4.180996 3.344005 2.639164 4.866118 5.142780 4.501726 4.006106 4.764414 6.232577 6.450798 6.914702 0.000000 2.703810 1.097955 2.169031 2.142593 2.806524 4.196350 2.639183 3.344245 4.886055 5.157452 4.006029 4.501942 4.764492 6.255134 6.469275 6.936663 1.745927 0.000000 3.100607 2.156036 1.096748 2.750512 2.150452 2.856161 3.110757 3.741636 2.872831 4.168151 4.280945 4.759183 4.981368 4.190906 5.165589 5.174955 3.068835 2.508684 0.000000 3.112255 2.152845 1.096701 2.742084 2.150603 2.841604 3.732262 3.102469 2.844103 4.158966 4.748709 4.271541 4.970837 4.162413 5.150990 5.152534 2.508713 3.066658 1.785618 0.000000 4.914005 2.716195 3.404186 2.159043 4.578798 5.668633 1.086361 3.404048 5.844624 6.836634 2.148291 3.875882 3.396616 7.126708 7.960459 8.086827 3.683567 2.459294 2.979133 4.064231 0.000000 4.920873 2.716447 3.404226 2.158980 4.570427 5.640514 3.403964 1.086229 5.803323 6.809248 3.875896 2.148352 3.396624 7.077622 7.923269 8.040139 2.459520 3.683896 4.072356 2.973673 4.307855 0.000000 3.972131 4.071181 2.563734 4.667386 2.729732 2.180400 5.217087 5.193728 1.085219 3.416071 6.163672 6.143943 6.577006 2.125258 3.874017 3.381235 4.620582 4.639489 2.341302 2.305294 5.232977 5.191418 0.000000 2.516919 5.138175 4.240795 6.563749 2.708253 2.169766 7.325030 7.315486 3.410215 1.086817 8.662970 8.654991 9.256101 3.876222 2.139295 3.391020 5.109227 5.119020 4.660378 4.658988 7.051509 7.033944 4.333904 0.000000 7.211345 4.652691 5.353484 3.388388 6.756248 7.760202 2.154195 3.875891 7.656780 9.039916 1.086186 3.400152 2.154110 8.861642 10.080729 10.001434 5.445639 4.706721 4.921326 5.638336 2.471980 4.962078 6.818084 9.361576 0.000000 7.215954 4.652741 5.353432 3.388216 6.750530 7.739688 3.875578 2.154141 7.625334 9.019233 3.399996 1.086019 2.153916 8.822277 10.051425 9.963785 4.706768 5.445753 5.648716 4.912658 4.961897 2.471979 6.786268 9.348342 4.296950 0.000000 8.124998 5.367429 6.101271 3.860512 7.615323 8.611309 3.400160 3.400346 8.406007 9.954160 2.154132 2.154173 1.086107 9.596693 10.978106 10.817939 5.829458 5.829500 5.979778 5.969111 4.291994 4.292086 7.473476 10.321859 2.480877 2.480856 0.000000 5.721621 6.457209 4.928521 7.102786 4.620892 3.400540 7.589234 7.558868 2.154587 3.875848 8.464625 8.437442 8.857103 1.086199 3.399949 2.153831 6.920182 6.944058 4.674581 4.642450 7.522183 7.467511 2.438082 4.962396 9.028006 8.982585 9.674570 0.000000 4.847893 7.185390 5.977983 8.472637 4.619387 3.400342 9.167352 9.147897 3.875748 2.154258 10.423380 10.406355 10.989769 3.400000 1.086144 2.153866 7.266880 7.284469 6.170080 6.158295 8.885577 8.849865 4.960090 2.457912 11.071272 11.042671 12.005954 4.296667 0.000000 6.063643 7.707818 6.244275 8.696955 5.330414 3.875981 9.284118 9.256210 3.400329 3.400238 10.352041 10.327078 10.834831 2.154202 2.154128 1.086103 7.989462 8.012714 6.183809 6.160400 9.086008 9.035174 4.271131 4.283973 10.942366 10.900272 11.744292 2.480527 2.480634 0.000000 1.4744899 0.2025202 0.1903791 -9.91584 -9.91463 -9.91346 -9.90363 -9.90351 -9.89857 -9.89853 -9.89685 -9.89523 -9.89518 -9.88968 -0.95748 -0.80178 -0.78659 -0.72767 -0.70882 -0.69441 -0.67718 -0.66696 -0.60455 -0.57200 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66.8620 -0.3514 0.3909 1.0573 -1157.1242 -1150.0943 -192.1704 1.1314 -1.6349 -20.1788 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 0 196.15989999999994 AuxInfo=1/0/N:13,16,11,12,14,15,7,8,9,10,2,3,4,6,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:30O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.809614 0.000000 2.437117 1.547461 0.000000 4.320191 1.521483 2.536646 0.000000 1.266896 2.570452 1.531939 3.912388 0.000000 2.409792 3.965455 2.612898 5.148265 1.505322 0.000000 5.189828 2.558190 3.385626 1.419260 4.750930 5.895286 0.000000 5.187133 2.557678 3.377951 1.419290 4.743306 5.882681 2.437017 0.000000 3.705201 4.545385 3.008609 5.408040 2.566655 1.421556 6.035363 6.019540 0.000000 2.828770 5.084092 3.903954 6.399500 2.514530 1.421996 7.161434 7.148884 2.451343 0.000000 6.566397 3.860831 4.617488 2.465060 6.062502 7.125387 1.413389 2.819863 7.093391 8.444975 0.000000 6.564252 3.860524 4.611844 2.465163 6.056495 7.114897 2.820068 1.413336 7.079851 8.434266 2.443402 0.000000 7.161041 4.374885 5.126415 2.853738 6.624380 7.666928 2.450521 2.450382 7.565029 9.018681 1.414359 1.414377 0.000000 4.867337 5.955886 4.419865 6.793580 3.853955 2.457676 7.370554 7.352690 1.411308 2.826373 8.370801 8.354979 8.824883 0.000000 4.237017 6.374579 5.070322 7.604520 3.818131 2.457654 8.315793 8.300602 2.828807 1.408417 9.541131 9.527808 10.096732 2.450721 0.000000 5.082173 6.744533 5.280408 7.776418 4.343605 2.838951 8.409384 8.391867 2.448433 2.446438 9.510945 9.495362 10.013228 1.414534 1.416403 0.000000 2.715034 1.104978 2.169788 2.175500 2.785346 4.214255 3.420247 2.721332 4.956895 5.176011 4.605988 4.112389 4.886690 6.336184 6.507047 7.004623 0.000000 2.715653 1.104921 2.170211 2.175705 2.787618 4.218531 2.719330 3.422417 4.960962 5.181329 4.111317 4.607898 4.887237 6.341187 6.513086 7.010533 1.766669 0.000000 3.157445 2.190382 1.109291 2.774025 2.164056 2.863399 3.164181 3.775040 2.919440 4.201479 4.331793 4.797325 5.031649 4.262196 5.223091 5.249850 3.092227 2.537961 0.000000 3.160068 2.190357 1.109209 2.771763 2.164154 2.859900 3.780830 3.151201 2.914003 4.198095 4.800548 4.320778 5.027820 4.256132 5.218415 5.244088 2.539082 3.092470 1.765206 0.000000 5.000292 2.759419 3.465125 2.178061 4.631948 5.743739 1.097592 3.432729 5.960540 6.927091 2.177287 3.917609 3.442750 7.264165 8.074261 8.223773 3.739934 2.513914 3.052685 4.119086 0.000000 4.995142 2.758419 3.451627 2.178005 4.617862 5.720546 3.432677 1.097601 5.931876 6.903826 3.917413 2.177227 3.442643 7.231763 8.046247 8.191738 2.517998 3.743042 4.107130 3.031803 4.340853 0.000000 4.060235 4.162967 2.639810 4.752301 2.803307 2.189536 5.306415 5.290631 1.095094 3.449059 6.241332 6.227840 6.657280 2.168591 3.923845 3.435637 4.701893 4.704603 2.368971 2.363665 5.333522 5.305443 0.000000 2.462809 5.108820 4.199210 6.545167 2.675303 2.164033 7.346402 7.336492 3.432679 1.095219 8.694113 8.685685 9.296597 3.921278 2.189708 3.449310 5.059846 5.064879 4.637521 4.635503 7.072462 7.053965 4.340772 0.000000 7.325236 4.734889 5.426913 3.454384 6.823344 7.831416 2.177880 3.915955 7.751893 9.134351 1.096122 3.438240 2.179735 8.978118 10.193661 10.126477 5.553205 4.812997 4.980323 5.695482 2.503756 5.013487 6.894123 9.396277 0.000000 7.321758 4.734395 5.418324 3.454480 6.813797 7.814385 3.916154 2.177871 7.729807 9.116681 3.438263 1.096116 2.179795 8.951829 10.171421 10.100390 4.814818 5.555757 5.688860 4.965243 5.013677 2.503741 6.872354 9.382344 4.346439 0.000000 8.254550 5.470713 6.183939 3.949572 7.693921 8.690701 3.444615 3.444531 8.505115 10.059638 2.182444 2.182506 1.095840 9.717687 11.101670 10.950686 5.962915 5.963491 6.035652 6.031649 4.348544 4.348519 7.551643 10.368668 2.514201 2.514362 0.000000 5.837484 6.596654 5.050597 7.244656 4.739580 3.449324 7.734478 7.715360 2.176006 3.921838 8.597095 8.579794 8.992407 1.095466 3.443441 2.179201 7.045325 7.050054 4.761775 4.755402 7.677231 7.642826 2.493620 5.016727 9.156120 9.127180 9.805120 0.000000 4.888390 7.258093 6.038552 8.556078 4.688072 3.449445 9.280924 9.265997 3.924281 2.174133 10.540893 10.527665 11.116153 3.443308 1.095475 2.181138 7.316697 7.323107 6.232899 6.228419 8.999538 8.971968 5.019311 2.528452 11.188805 11.166579 12.135535 4.348423 0.000000 6.153882 7.828630 6.349780 8.825646 5.439357 3.934766 9.429022 9.410388 3.440721 3.439258 10.491999 10.475149 10.980926 2.179812 2.182408 1.095815 8.090677 8.096929 6.272433 6.266339 9.236304 9.202296 4.337913 4.358648 11.079645 11.051209 11.889228 2.509534 2.513195 0.000000 1.4099479 0.1973876 0.1850140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 6798 LenP2D= 22485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.048130361558 -654.145029092469 -0.096898730911 -654.232938718559 -0.087909626090 -653.684583127911 0.548355590649 -654.278775250706 -0.594192122795 -654.327334444163 -0.048559193458 -654.329329452415 -0.001995008252 -654.329596186899 -0.000266734483 -654.329607668587 -0.000011481688 -654.329724906905 -0.000117238318 -654.329724689768 0.000000217137 -654.329725314232 -0.000000624465 -654.329725440360 -0.000000126127 -654.329725488501 -0.000000048141 -654.329725490952 -0.000000002452 -654.329725490971 -0.000000000019 -654.329725490982 -0.000000000011 -654.329725491 17 6.518533927029e+02 -3.410894884104e+03 1.160165842264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.61869464e-01 -1.24979947e+00 1.55277083e-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 8 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 -0.000850396 0.030199994 -0.000350905 -0.000012753 0.007520485 0.000185934 -0.008034399 0.007360048 -0.000826622 -0.027043797 0.017311043 -0.000181747 0.026838821 -0.002012691 0.000134728 0.005236367 -0.004939770 0.000163794 0.006568128 -0.004678825 0.013287979 0.006431977 -0.005435745 -0.012987862 -0.000467036 -0.017908565 0.000330177 -0.015490713 0.011236202 -0.000206487 0.005332625 -0.003419974 0.011579967 0.005027275 -0.003946854 -0.011452302 0.011945636 -0.007018179 0.000098302 0.001173758 -0.011080033 0.000133424 -0.007079000 0.007605153 -0.000153042 -0.010969617 -0.008220144 0.000038336 -0.003232709 0.002180332 -0.004148947 -0.003119945 0.002393517 0.004004357 0.000775160 -0.007921193 0.003344289 0.000650839 -0.008225564 -0.002768523 -0.004153380 0.003410748 0.004784046 -0.004268372 0.003185595 -0.004957454 0.007146827 0.000569961 0.000001372 0.005864881 0.005331505 -0.000031891 0.003436166 -0.001575953 0.005787592 0.003388474 -0.001904643 -0.005856430 0.005978591 -0.003246397 0.000028235 0.000101120 -0.006340418 0.000064853 -0.005457916 0.003183015 -0.000061760 -0.005716613 -0.003612652 0.000016586 0.030199994 0.007975951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.340454975689 -654.340586489118 -0.000131513429 -654.340586715127 -0.000000226009 -654.340667794356 -0.000081079229 -654.340665939767 0.000001854589 -654.340668649557 -0.000002709791 -654.340668635930 0.000000013627 -654.340668656304 -0.000000020374 -654.340668657970 -0.000000001666 -654.340668658100 -0.000000000130 -654.340668658120 -0.000000000020 -654.340668658133 -0.000000000013 -654.340668658 12 6.508669437086e+02 -3.382443123443e+03 1.146513452380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755548 -9.990926 -9.926190 -9.924151 -9.923974 -9.921348 -9.919467 -9.916973 -9.913170 -9.910838 -9.905092 -9.905060 -9.903776 -9.902420 -9.902401 -9.898788 -0.950281 -0.790430 -0.776268 -0.724665 -0.700692 -0.688709 -0.671520 -0.665177 -0.602605 -0.567280 -0.552942 -0.543662 -0.520810 -0.497008 -0.466456 -0.455813 -0.427082 -0.426017 -0.413499 -0.404818 -0.395406 -0.393616 -0.386520 -0.370980 -0.370680 -0.353694 -0.349366 -0.337732 -0.324183 -0.321682 -0.311594 -0.307779 -0.306616 -0.293617 -0.290954 -0.241733 -0.238367 -0.224057 -0.220090 -0.202149 -0.098092 -0.050765 -0.036448 -0.034560 -0.010869 0.082740 0.084880 0.092779 0.097362 0.101676 0.110098 0.120266 0.128645 0.130580 0.137462 0.144572 0.144928 0.152001 0.161476 0.163952 0.173453 0.184562 0.188117 0.193323 0.204426 0.216902 0.219794 0.230780 0.238964 0.253734 0.261782 0.264302 0.272101 0.273561 0.280871 0.292449 0.295209 0.310314 0.314350 0.315732 0.329157 0.330096 0.336582 0.347757 0.352034 0.359160 0.363667 0.370568 0.372616 0.377630 0.388895 0.389705 0.394367 0.398036 0.407406 0.408472 0.415439 0.424201 0.425872 0.438963 0.442637 0.458563 0.473892 0.475955 0.481458 0.484217 0.500765 0.522082 0.529402 0.557176 0.567961 0.583839 0.605220 0.610415 0.616933 0.623219 0.637876 0.642753 0.662167 0.663702 0.717055 0.736811 0.745528 0.753511 0.797829 0.805550 0.831556 0.894948 0.900265 0.905133 0.917005 0.921029 0.938577 0.953802 0.967625 0.982179 1.006009 1.035334 1.039242 1.055918 1.088070 1.106669 1.128060 1.145545 1.155846 1.168422 1.180867 1.225539 1.252004 1.294896 1.318384 1.355094 1.425801 1.473366 1.513481 1.667275 22.279790 22.359073 22.492579 22.535829 22.541280 22.554931 22.582871 22.614789 22.653202 22.672661 22.676121 22.679528 22.689511 22.764028 22.779278 41.541848 29.117083 15.955928 15.953595 15.954560 15.956054 15.955559 15.955698 15.954518 15.955621 15.955349 15.956248 15.955668 15.956342 15.954217 15.955811 15.956555 2.617061 1.510528 1.473483 1.485061 1.604431 1.618530 1.602654 1.608581 1.551848 1.511328 1.505967 1.428781 1.426451 1.302593 1.258329 1.067864 1.339770 1.023555 1.472501 1.332389 1.321041 1.281736 1.190735 1.784800 1.188059 1.338188 1.120397 1.376517 1.454835 1.284638 1.215476 1.350087 1.386786 1.497970 1.308107 1.179483 1.296755 1.130817 1.380951 2.155584 1.735895 1.384143 1.366412 1.437335 1.708559 1.147387 1.106396 1.532312 1.747554 1.186448 1.279833 1.128466 1.120594 1.129074 1.148374 1.301167 1.069270 1.335735 1.260717 1.352164 1.342057 1.633501 1.190895 1.495680 1.052899 1.459888 1.210226 1.103348 1.222636 1.353929 1.238921 1.166984 1.544955 1.497822 1.163547 1.233152 1.326718 1.209323 1.314834 2.055706 1.868241 1.393668 1.695491 1.547777 1.704484 1.647451 1.490074 1.753881 1.780334 1.514745 1.909941 1.467975 1.901001 1.670029 1.877718 2.075291 2.008012 1.880423 2.110158 1.608489 2.126875 2.203277 1.628155 2.365606 1.572418 1.957921 1.757203 2.289660 2.476296 2.131639 2.094414 2.246893 2.561070 2.639315 2.303773 2.791896 2.641929 1.991388 2.388368 1.794594 2.740271 2.832565 2.221533 2.060179 2.317795 2.550243 2.503925 2.939237 2.886807 2.948796 2.931309 2.972437 2.962675 2.960836 2.948315 3.000761 2.998921 3.071813 3.063448 2.962055 2.456697 2.708501 2.607495 3.009607 2.577725 2.572633 2.710541 2.644900 2.707555 2.715153 2.673004 2.753736 2.792737 2.894241 2.940230 5.156706 57.411408 57.407026 57.413011 57.411637 57.405942 57.406397 57.405593 57.403794 57.397406 57.396619 57.396001 57.379327 57.387432 57.380128 57.381892 105.844547 6.508669437086D+02 PT1040S 2017-05-30T09:41:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.213726 -0.571679 -0.529974 0.513471 0.117767 0.308327 -0.432243 -0.432285 -0.344490 -0.361057 -0.237941 -0.237955 -0.248799 -0.261391 -0.232022 -0.227767 0.230839 0.231882 0.248045 0.246311 0.244323 0.244329 0.258547 0.282088 0.229248 0.229308 0.231817 0.236502 0.239056 0.239467 0.00000 -9.92135 -9.91947 -9.91697 -9.91317 -9.91084 -9.90509 -9.90506 -9.90378 -9.90242 -9.90240 -9.89879 -0.95028 -0.79043 -0.77627 -0.72466 -0.70069 -0.68871 -0.67152 -0.66518 -0.60260 -0.56728 -0.55294 -0.54366 -0.52081 -0.49701 -0.46646 -0.45581 -0.42708 -0.42602 -0.41350 -0.40482 -0.39541 -0.39362 -0.38652 -0.37098 -0.37068 -0.35369 -0.34937 -0.33773 -0.32418 -0.32168 -0.31159 -0.30778 -0.30662 -0.29362 -0.29095 -0.24173 -0.23837 -0.22406 -0.22009 -0.20215 -0.09809 -0.05076 -0.03645 -0.03456 -0.01087 0.08274 0.08488 0.09278 0.09736 0.10168 0.11010 0.12027 0.12865 0.13058 0.13746 0.14457 0.14493 0.15200 0.16148 0.16395 0.17345 0.18456 0.18812 0.19332 0.20443 0.21690 0.21979 0.23078 0.23896 0.25373 0.26178 0.26430 0.27210 0.27356 0.28087 0.29245 0.29521 0.31031 0.31435 0.31573 0.32916 0.33010 0.33658 0.34776 0.35203 0.35916 0.36367 0.37057 0.37262 0.37763 0.38890 0.38970 0.39437 0.39804 0.40741 0.40847 0.41544 0.42420 0.42587 0.43896 0.44264 0.45856 0.47389 0.47596 0.48146 0.48422 0.50077 0.52208 0.52940 0.55718 0.56796 0.58384 0.60522 0.61042 0.61693 0.62322 0.63788 0.64275 0.66217 0.66370 0.71705 0.73681 0.74553 0.75351 0.79783 0.80555 0.83156 0.89495 0.90026 0.90513 0.91700 0.92103 0.93858 0.95380 0.96762 0.98218 1.00601 1.03533 1.03924 1.05592 1.08807 1.10667 1.12806 1.14555 1.15585 1.16842 1.18087 1.22554 1.25200 1.29490 1.31838 1.35509 1.42580 1.47337 1.51348 1.66727 22.27979 22.35907 22.49258 22.53583 22.54128 22.55493 22.58287 22.61479 22.65320 22.67266 22.67612 22.67953 22.68951 22.76403 22.77928 41.54185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75555 -9.99093 -9.92619 -9.92415 -9.92397 -9.92135 -9.91947 -9.91697 -9.91317 -9.91084 -9.90509 -9.90506 -9.90378 -9.90242 -9.90240 -9.89879 -0.95028 -0.79043 -0.77627 -0.72466 -0.70069 -0.68871 -0.67152 -0.66518 -0.60260 -0.56728 -0.55294 -0.54366 -0.52081 -0.49701 -0.46646 -0.45581 -0.42708 -0.42602 -0.41350 -0.40482 -0.39541 -0.39362 -0.38652 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85915 0.97604 0.87104 1.35159 1.06004 0.95211 0.45181 0.21293 0.35469 1.17424 0.81416 0.71929 0.70665 0.84678 0.88807 0.94718 0.06286 0.12207 0.28585 1.17426 0.81409 0.72487 0.65992 0.85703 0.90178 0.92038 0.07832 0.16410 0.22944 1.17443 0.81395 0.75593 0.40427 0.86675 0.78970 0.91488 -0.06185 0.09608 -0.24625 1.17466 0.81374 0.79127 0.36897 0.93640 0.85936 0.65378 0.04682 0.04398 0.18196 1.17438 0.81386 0.75401 0.47180 0.90652 0.91321 0.78042 -0.09729 -0.23564 0.23625 1.17440 0.81405 0.75154 0.55276 0.87713 0.80739 0.92580 0.12973 0.21203 0.17178 1.17440 0.81405 0.75151 0.55263 0.87734 0.80684 0.92625 0.13122 0.20818 0.17312 1.17440 0.81399 0.75334 0.57249 0.94298 0.92096 0.74295 0.11992 0.05902 0.24147 1.17441 0.81401 0.75621 0.55683 0.91253 0.96418 0.72448 0.03326 0.19409 0.21523 1.17442 0.81415 0.75552 0.52066 0.87353 0.79688 0.93129 0.08475 0.18437 0.09353 1.17442 0.81415 0.75550 0.52080 0.87331 0.79737 0.93107 0.08279 0.18856 0.09146 1.17442 0.81418 0.75438 0.53445 0.88790 0.80691 0.90830 0.17135 0.21951 -0.02755 1.17441 0.81411 0.75424 0.53071 0.91119 0.94193 0.75350 -0.03787 0.15938 0.24406 1.17441 0.81414 0.75523 0.53147 0.93878 0.91666 0.75014 0.11493 -0.01199 0.24505 1.17445 0.81414 0.75959 0.53015 0.93526 0.92180 0.73492 0.10605 0.00896 0.23800 0.51081 0.25759 0.51087 0.25731 0.50746 0.24307 0.50757 0.24304 0.51623 0.25015 0.51624 0.25026 0.51777 0.23423 0.50966 0.21252 0.51632 0.25988 0.51632 0.25987 0.51601 0.25678 0.51548 0.25334 0.51526 0.25100 0.51531 0.25092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.221948 -0.567139 -0.524194 0.492104 0.129062 0.282471 -0.416618 -0.415538 -0.341517 -0.345233 -0.229108 -0.229425 -0.243876 -0.245652 -0.228835 -0.223311 0.231595 0.231823 0.249478 0.249390 0.233626 0.233499 0.247999 0.277826 0.223808 0.223809 0.227212 0.231187 0.233735 0.233770 0.00000 -3.88544148e-01 -1.25394343e+00 1.78196996e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9876 -3.1872 0.0453 3.3370 -80.2300 -98.0483 -91.2257 1.4016 0.0565 0.1441 9.6046 -8.2136 -1.3910 1.4016 0.0565 0.1441 -78.8520 -23.8068 -0.1167 -16.8961 -37.5173 0.7226 30.1394 4.6526 0.4493 1.0174 -6010.8072 -808.0483 -342.9968 -164.8917 5.9516 65.1821 1.6775 1.1753 2.9878 -1189.9988 -1184.3063 -199.7632 0.6776 -1.8639 -23.8575 0 -654.3406687 4.077E-9 2.674E-5 7.1408145,-6.1066217,-1.0341927,1.0420676,0.0420229,0.107138 C01 [X(C15H14O1)] -0.3885441 -1.2539434 0.0178197 @ 0.000005984 -0.000015846 -0.000002750 0.000020880 -0.000005975 -0.000005973 -0.000059228 -0.000046487 0.000010813 0.000041919 -0.000034815 0.000019365 0.000025553 0.000021243 -0.000005662 -0.000048833 -0.000063205 0.000003120 -0.000050495 0.000053119 0.000001440 -0.000054564 0.000018231 -0.000012633 0.000095502 0.000108878 -0.000002234 0.000026073 0.000013288 0.000000769 0.000025010 -0.000011782 0.000000427 0.000008177 -0.000003961 -0.000011537 -0.000001799 -0.000001016 0.000008291 -0.000059298 -0.000046094 0.000001179 0.000006901 0.000049474 -0.000000209 0.000023510 -0.000043596 0.000002976 -0.000001454 0.000029966 -0.000001655 -0.000005371 0.000010721 0.000005492 0.000018270 0.000018143 0.000001625 0.000013016 0.000013288 -0.000012923 0.000007786 -0.000010101 -0.000003557 0.000007582 -0.000009717 0.000000030 -0.000027282 -0.000023799 0.000001371 -0.000012750 -0.000004308 -0.000000081 0.000006515 0.000001109 0.000001251 0.000006775 -0.000000909 -0.000002323 0.000002472 0.000000169 -0.000001198 -0.000004179 -0.000001300 0.000001533 -0.000008797 -0.000014012 0.000001617 -0.000007877 -0.000000707 0.000001436 196.15989999999994 AuxInfo=1/0/N:13,16,11,12,14,15,7,8,9,10,2,3,4,6,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:30O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000064802 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:13,16,11,12,14,15,7,8,9,10,2,3,4,6,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:30O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4632.inp" -scrdir="/scratch/" chk=000064802-Freq.chk nprocshared=8 mem=31GB #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 000064802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000027 0.070298 0.025992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.681579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.7220438765 188 440 188 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:13,16,11,12,14,15,7,8,9,10,2,3,4,6,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:30O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.809614 0.000000 2.437117 1.547461 0.000000 4.320191 1.521483 2.536646 0.000000 1.266896 2.570452 1.531939 3.912387 0.000000 2.409792 3.965455 2.612898 5.148264 1.505322 0.000000 5.189827 2.558189 3.385626 1.419260 4.750929 5.895285 0.000000 5.187133 2.557678 3.377952 1.419290 4.743306 5.882681 2.437017 0.000000 3.705201 4.545385 3.008609 5.408040 2.566656 1.421556 6.035362 6.019540 0.000000 2.828771 5.084092 3.903954 6.399500 2.514530 1.421997 7.161434 7.148885 2.451343 0.000000 6.566397 3.860831 4.617488 2.465060 6.062502 7.125387 1.413390 2.819862 7.093391 8.444975 0.000000 6.564252 3.860524 4.611843 2.465164 6.056494 7.114897 2.820069 1.413335 7.079851 8.434266 2.443402 0.000000 7.161040 4.374885 5.126414 2.853737 6.624380 7.666927 2.450521 2.450382 7.565029 9.018681 1.414359 1.414377 0.000000 4.867337 5.955886 4.419865 6.793580 3.853955 2.457676 7.370554 7.352691 1.411308 2.826373 8.370802 8.354980 8.824883 0.000000 4.237018 6.374580 5.070323 7.604520 3.818132 2.457655 8.315793 8.300603 2.828807 1.408417 9.541132 9.527808 10.096732 2.450720 0.000000 5.082173 6.744533 5.280408 7.776418 4.343605 2.838951 8.409384 8.391868 2.448433 2.446438 9.510945 9.495362 10.013228 1.414534 1.416402 0.000000 2.715034 1.104979 2.169789 2.175501 2.785346 4.214255 3.420247 2.721333 4.956896 5.176012 4.605989 4.112389 4.886690 6.336184 6.507048 7.004623 0.000000 2.715654 1.104921 2.170212 2.175705 2.787618 4.218531 2.719329 3.422417 4.960962 5.181329 4.111316 4.607897 4.887237 6.341187 6.513087 7.010533 1.766670 0.000000 3.157445 2.190382 1.109291 2.774025 2.164056 2.863398 3.164181 3.775041 2.919440 4.201479 4.331794 4.797325 5.031649 4.262196 5.223091 5.249850 3.092228 2.537961 0.000000 3.160068 2.190358 1.109210 2.771764 2.164154 2.859899 3.780830 3.151202 2.914002 4.198095 4.800549 4.320778 5.027820 4.256132 5.218415 5.244088 2.539082 3.092471 1.765207 0.000000 5.000292 2.759418 3.465125 2.178060 4.631947 5.743739 1.097591 3.432729 5.960539 6.927091 2.177287 3.917609 3.442749 7.264165 8.074262 8.223773 3.739934 2.513914 3.052685 4.119086 0.000000 4.995143 2.758419 3.451627 2.178006 4.617862 5.720546 3.432677 1.097601 5.931876 6.903826 3.917413 2.177226 3.442643 7.231763 8.046248 8.191739 2.517999 3.743042 4.107131 3.031803 4.340852 0.000000 4.060235 4.162968 2.639810 4.752302 2.803308 2.189536 5.306415 5.290632 1.095094 3.449059 6.241332 6.227840 6.657280 2.168591 3.923845 3.435637 4.701894 4.704604 2.368971 2.363665 5.333521 5.305443 0.000000 2.462809 5.108820 4.199211 6.545167 2.675304 2.164034 7.346402 7.336493 3.432680 1.095219 8.694114 8.685685 9.296597 3.921278 2.189709 3.449310 5.059846 5.064879 4.637521 4.635503 7.072462 7.053965 4.340773 0.000000 7.325236 4.734889 5.426913 3.454384 6.823344 7.831416 2.177880 3.915955 7.751893 9.134351 1.096122 3.438240 2.179735 8.978119 10.193661 10.126477 5.553206 4.812996 4.980324 5.695483 2.503756 5.013486 6.894123 9.396277 0.000000 7.321758 4.734394 5.418323 3.454480 6.813796 7.814385 3.916155 2.177870 7.729806 9.116681 3.438262 1.096116 2.179796 8.951829 10.171421 10.100389 4.814818 5.555757 5.688860 4.965243 5.013677 2.503740 6.872354 9.382344 4.346438 0.000000 8.254550 5.470713 6.183939 3.949572 7.693921 8.690701 3.444616 3.444531 8.505115 10.059638 2.182444 2.182506 1.095840 9.717687 11.101671 10.950686 5.962916 5.963491 6.035652 6.031650 4.348544 4.348519 7.551643 10.368668 2.514201 2.514363 0.000000 5.837483 6.596655 5.050597 7.244657 4.739580 3.449324 7.734478 7.715361 2.176006 3.921838 8.597095 8.579794 8.992407 1.095466 3.443440 2.179201 7.045325 7.050054 4.761774 4.755402 7.677231 7.642826 2.493619 5.016726 9.156120 9.127180 9.805121 0.000000 4.888390 7.258094 6.038552 8.556079 4.688073 3.449446 9.280924 9.265997 3.924282 2.174133 10.540893 10.527665 11.116153 3.443308 1.095475 2.181138 7.316697 7.323107 6.232899 6.228419 8.999538 8.971969 5.019311 2.528452 11.188806 11.166578 12.135536 4.348423 0.000000 6.153882 7.828631 6.349781 8.825647 5.439358 3.934767 9.429022 9.410389 3.440721 3.439258 10.492000 10.475150 10.980926 2.179813 2.182408 1.095816 8.090677 8.096930 6.272433 6.266339 9.236304 9.202296 4.337913 4.358648 11.079646 11.051209 11.889229 2.509534 2.513196 0.000000 C15H14O 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 0 196.15989999999994 AuxInfo=1/0/N:13,16,11,12,14,15,7,8,9,10,2,3,4,6,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:30O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4099480 0.1973876 0.1850140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 6798 LenP2D= 22485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.077371173948 -654.165456490711 -0.088085316763 -654.233913176809 -0.068456686098 -653.769203941075 0.464709235734 -654.302263702115 -0.533059761039 -654.340191471885 -0.037927769770 -654.340502022446 -0.000310550562 -654.340575140026 -0.000073117580 -654.340584400127 -0.000009260101 -654.340668149107 -0.000083748980 -654.340668338407 -0.000000189300 -654.340668459503 -0.000000121096 -654.340668638519 -0.000000179016 -654.340668669612 -0.000000031094 -654.340668670144 -0.000000000531 -654.340668670234 -0.000000000090 -654.340668670237 -0.000000000003 -654.340668670 17 6.508669395418e+02 -3.382443091086e+03 1.146513438997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208748. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 3.77D+02 1.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 9.52D+01 1.82D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 3.63D-01 8.78D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 1.49D-04 1.58D-03. 62 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 3.60D-08 1.83D-05. 9 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 3.20D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 8.75D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.902 10.878 143.322 0.397 -0.124 112.734 354.353 28.758 312.224 1.049 -0.246 219.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.200S 2017-05-30T09:43:46.000+02:00 -18.75555 -9.99093 -9.92619 -9.92415 -9.92397 -9.92135 -9.91947 -9.91697 -9.91317 -9.91084 -9.90509 -9.90506 -9.90378 -9.90242 -9.90240 -9.89879 -0.95028 -0.79043 -0.77627 -0.72466 -0.70069 -0.68871 -0.67152 -0.66518 -0.60260 -0.56728 -0.55294 -0.54366 -0.52081 -0.49701 -0.46646 -0.45581 -0.42708 -0.42602 -0.41350 -0.40482 -0.39541 -0.39362 -0.38652 -0.37098 -0.37068 -0.35369 -0.34937 -0.33773 -0.32418 -0.32168 -0.31159 -0.30778 -0.30662 -0.29362 -0.29095 -0.24173 -0.23837 -0.22406 -0.22009 -0.20215 -0.09809 -0.05076 -0.03645 -0.03456 -0.01087 0.08274 0.08488 0.09278 0.09736 0.10168 0.11010 0.12027 0.12865 0.13058 0.13746 0.14457 0.14493 0.15200 0.16148 0.16395 0.17345 0.18456 0.18812 0.19332 0.20443 0.21690 0.21979 0.23078 0.23896 0.25373 0.26178 0.26430 0.27210 0.27356 0.28087 0.29245 0.29521 0.31031 0.31435 0.31573 0.32916 0.33010 0.33658 0.34776 0.35203 0.35916 0.36367 0.37057 0.37262 0.37763 0.38890 0.38971 0.39437 0.39804 0.40740 0.40847 0.41544 0.42420 0.42587 0.43896 0.44264 0.45856 0.47389 0.47596 0.48146 0.48422 0.50077 0.52208 0.52940 0.55718 0.56796 0.58384 0.60522 0.61042 0.61693 0.62322 0.63788 0.64275 0.66217 0.66370 0.71705 0.73681 0.74553 0.75351 0.79783 0.80555 0.83156 0.89495 0.90026 0.90513 0.91700 0.92103 0.93858 0.95380 0.96762 0.98218 1.00601 1.03533 1.03924 1.05592 1.08807 1.10667 1.12806 1.14554 1.15585 1.16842 1.18087 1.22554 1.25200 1.29490 1.31838 1.35509 1.42580 1.47337 1.51348 1.66728 22.27979 22.35907 22.49258 22.53583 22.54128 22.55493 22.58287 22.61479 22.65320 22.67266 22.67612 22.67953 22.68951 22.76403 22.77928 41.54185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.221948 -0.567141 -0.524193 0.492106 0.129063 0.282472 -0.416616 -0.415541 -0.341519 -0.345233 -0.229107 -0.229426 -0.243874 -0.245652 -0.228834 -0.223313 0.231594 0.231824 0.249477 0.249390 0.233626 0.233498 0.247999 0.277826 0.223808 0.223810 0.227211 0.231187 0.233734 0.233770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.221948 -0.103723 -0.025325 0.492106 0.129063 0.282472 -0.182990 -0.182042 -0.093520 -0.067407 -0.005298 -0.005617 -0.016663 -0.014465 0.004901 0.010457 0.00000 3.86296197e-01 -1.25474578e+00 -6.73098615e-03 2.19901740e+02 1.08784373e+01 1.43321831e+02 3.97369245e-01 -1.24388760e-01 1.12733558e+02 -16.2690 -0.0003 -0.0002 0.0004 2.7553 6.0387 7.2336 28.9957 46.2395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.1532 28.8628 46.2334 46.7835 94.6598 140.6025 159.2878 204.9144 260.5280 326.1422 350.4458 400.3956 402.9111 417.6197 452.5593 517.1586 552.8043 570.6704 613.0584 617.9253 649.6337 697.1346 705.0455 753.5124 754.4956 763.8024 801.1957 842.8336 853.1761 860.0916 917.3308 942.0265 971.6189 974.9147 989.6275 989.8943 991.4941 992.4664 992.9525 1012.1365 1025.1945 1027.0744 1066.2279 1080.6837 1086.2393 1139.6933 1171.3092 1173.0677 1185.8741 1188.8497 1209.5004 1217.6651 1271.0640 1288.5823 1316.8607 1326.5089 1348.7606 1381.7407 1387.4622 1432.7604 1437.0018 1439.6141 1469.8386 1479.1748 1484.0052 1569.9533 1592.5721 1598.5258 1612.3340 1614.7842 2969.9908 3011.7720 3016.8377 3071.3656 3113.0301 3113.2619 3128.5145 3130.3197 3138.1957 3141.8705 3149.6925 3158.6314 3161.1056 3169.1662 3.9336 3.7848 4.6365 4.9203 2.6302 4.9180 3.7374 6.2500 4.8507 2.3515 5.2626 2.8064 2.8211 3.1855 5.3984 3.7781 4.7006 2.2177 6.4334 6.3294 6.4223 1.8349 1.7749 1.4828 2.4497 3.3488 1.6012 3.4294 1.2486 1.2482 1.5291 1.3957 4.8206 1.3898 5.6549 6.0615 1.7766 1.4426 1.3588 1.3631 2.2266 2.1215 2.9771 1.5711 1.6566 1.1597 1.0514 1.0706 1.1130 1.1240 2.1521 2.2910 1.1820 1.9806 1.3492 1.2522 1.6742 7.8779 9.3063 1.2508 1.7989 2.1842 1.1141 2.1714 2.3154 6.8596 6.0606 6.7806 6.4237 6.2622 1.0602 1.0604 1.0977 1.1028 1.0876 1.0866 1.0850 1.0906 1.0880 1.0958 1.0923 1.0960 1.1014 1.1013 0.0003 0.0019 0.0058 0.0063 0.0139 0.0573 0.0559 0.1546 0.1940 0.1474 0.3808 0.2651 0.2698 0.3273 0.6514 0.5954 0.8463 0.4255 1.4246 1.4239 1.5969 0.5254 0.5198 0.4960 0.8216 1.1511 0.6056 1.4353 0.5355 0.5440 0.7581 0.7298 2.6813 0.7783 3.2630 3.4995 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