Gaussian 09 GINC-KIMIK2073 CBGUSER 000096831 EM64L-G09RevD.01 28-Jun-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 319.6764999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7712.inp" -scrdir="/scratch/" chk=000096831.chk nprocshared=4 mem=3GB #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 000096831 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 23 23 23 24 24 24 4 18 23 19 24 5 6 7 8 10 9 11 12 13 14 25 15 26 16 27 17 28 20 29 21 30 18 31 19 32 18 33 19 34 22 35 22 36 37 38 39 40 41 42 43 1.8926 1.361 1.4268 1.3611 1.4269 1.5775 1.5775 1.4916 1.3536 1.3537 1.3537 1.3538 1.3948 1.3948 1.395 1.0839 1.3949 1.0819 1.3949 1.0805 1.3949 1.0821 1.3949 1.0859 1.3949 1.0854 1.3948 1.0866 1.3949 1.0867 1.3948 1.0847 1.3948 1.0848 1.3948 1.0861 1.3948 1.0861 1.0861 1.0953 1.0953 1.0949 1.0953 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 18 19 1 1 1 5 5 6 4 4 8 4 4 9 4 4 12 5 5 14 6 6 15 5 5 16 6 6 17 7 7 20 7 7 21 8 8 18 9 9 19 10 10 18 11 11 19 2 2 14 3 3 15 12 12 22 13 13 22 20 20 21 2 2 2 38 38 39 3 3 3 41 41 42 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 5 6 7 6 7 7 8 10 10 9 11 11 12 13 13 14 25 25 15 26 26 16 27 27 17 28 28 20 29 29 21 30 30 18 31 31 19 32 32 18 33 33 19 34 34 14 16 16 15 17 17 22 35 35 22 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.0735 117.0704 103.9399 103.8817 107.5346 110.2441 114.9616 114.998 116.8442 116.8206 126.3351 116.8415 116.8198 126.3387 120.0043 120.0013 119.9944 116.8282 123.9769 119.1901 116.8296 124.9231 118.2377 116.8363 126.9559 116.1787 116.8317 126.3843 116.63 120.0064 122.1774 117.7979 120.0041 122.919 117.0112 120.0028 119.6625 120.3344 119.9986 119.6853 120.3156 120.0 116.2455 123.7532 119.9964 116.2298 123.7664 119.9595 120.043 119.9975 119.9549 120.0401 120.005 119.9951 120.0209 119.9828 119.9965 120.0457 119.9542 120.0035 120.0013 119.9948 111.5446 111.5613 107.1715 112.2634 106.9672 106.9795 111.5671 111.5322 107.1691 112.2764 106.9758 106.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 23 23 18 18 18 24 24 19 19 19 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 23 23 23 19 19 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 14 16 38 39 40 15 17 41 42 43 8 10 8 10 8 10 9 11 9 11 9 11 12 13 12 13 12 13 14 25 14 25 16 27 16 27 15 26 15 26 17 28 17 28 20 29 20 29 21 30 21 30 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 22 35 22 35 22 36 22 36 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 21 37 21 37 20 37 20 37 179.9951 0.0428 63.2926 -63.1472 -179.9393 -179.9962 0.0565 62.9792 -63.4728 179.7686 -57.2588 122.7877 -168.0532 11.9933 59.9961 -119.9574 147.2326 -32.7267 -101.935 78.1056 29.9968 -149.9625 145.1984 -34.777 30.0002 -149.9753 -99.6549 80.3697 -179.9573 -0.76 -0.0089 179.1884 179.9559 2.0023 0.0074 -177.9461 -179.9571 1.1917 -0.0022 -178.8533 179.9571 -4.7293 0.0022 175.3158 -179.979 1.6147 -0.0035 -178.4099 179.9865 -3.0505 0.0111 176.9741 0.0055 179.8338 -179.232 0.5963 -0.0006 -179.7409 178.9302 -0.8101 -0.0026 -179.6125 178.1752 -1.4347 0.0006 179.0498 -175.7798 3.2694 -0.001 -179.6021 178.4741 -1.1269 -0.0141 179.2958 -177.1527 2.1572 -179.9538 -0.0015 0.2191 -179.8287 -179.9442 0.0031 -0.2055 179.7418 179.9522 0.0 -0.4686 179.5792 179.9442 -0.0031 0.9701 -178.9771 -0.0019 -179.7453 179.5993 -0.1441 0.0095 179.7529 -179.301 0.4424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 14958 LenP2D= 46666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.56D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00298 0.01008 0.01333 0.01339 0.01722 0.01824 0.01925 0.02115 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02164 0.02166 0.02169 0.02175 0.02189 0.02198 0.02207 0.02231 0.02269 0.02275 0.02383 0.02411 0.02458 0.02494 0.02526 0.02623 0.04629 0.09885 0.09959 0.10038 0.10327 0.10702 0.10706 0.11018 0.14671 0.15461 0.15965 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16008 0.16013 0.16016 0.16027 0.16050 0.16087 0.16170 0.21136 0.21647 0.21778 0.22007 0.22009 0.22066 0.22794 0.23011 0.23284 0.23697 0.23903 0.24502 0.24751 0.25018 0.25023 0.25646 0.28344 0.28493 0.32353 0.33621 0.33829 0.34175 0.34202 0.34208 0.34212 0.34251 0.34438 0.35203 0.35224 0.35263 0.35267 0.35325 0.35356 0.35396 0.35425 0.35517 0.35769 0.35978 0.36244 0.36869 0.40282 0.41453 0.42231 0.42601 0.42634 0.42909 0.43992 0.44526 0.45834 0.46084 0.46346 0.46463 0.46513 0.46554 0.46704 0.49789 0.52136 0.52482 0.52760 0.53587 0.56724 0.57866 RFO step: Lambda=-1.16071289D-07. 1 2 3 0.00171285 0.00000103 0.00000000 0.00000055 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.86331 2.64773 2.76863 2.64879 2.76925 2.87969 2.88098 2.89085 2.69412 2.67351 2.68604 2.68060 2.67960 2.68588 2.64704 2.06824 2.65955 2.06737 2.67329 2.06730 2.66150 2.06848 2.67343 2.06749 2.66219 2.06833 2.68472 2.06757 2.67479 2.06752 2.67304 2.06734 2.68233 2.06728 2.66716 2.07069 2.67669 2.07060 2.07080 2.09280 2.09250 2.07813 2.09234 2.09274 2.07821 2.05160 2.05348 1.81511 1.82659 1.81755 1.99638 1.99508 1.98481 2.09785 2.12626 2.05798 2.12160 2.10205 2.05787 2.11245 2.09975 2.06905 2.11747 2.07762 2.08780 2.11454 2.09298 2.07564 2.12128 2.08894 2.07291 2.12406 2.07419 2.08458 2.10622 2.09015 2.08680 2.10838 2.07627 2.09827 2.09340 2.11914 2.07060 2.09535 2.11529 2.07254 2.08541 2.08072 2.11705 2.08463 2.08339 2.11513 2.01270 2.17971 2.09077 2.01758 2.17574 2.08987 2.09981 2.08643 2.09694 2.09905 2.08901 2.09511 2.08379 2.10009 2.09931 1.94262 1.94204 1.83509 1.91257 1.91483 1.91532 1.94289 1.94336 1.83398 1.91278 1.91475 1.91462 3.13081 -0.01036 1.07949 -1.05918 -3.13158 -3.13446 0.00497 1.07059 -1.06949 -3.14109 -0.93740 2.25549 -2.91894 0.27394 1.03276 -2.05754 2.32217 -0.88252 -1.98627 1.09223 0.35000 -2.85469 2.32452 -0.88491 0.35582 -2.85361 -1.98106 1.09269 -3.10261 0.06513 -0.01034 -3.12578 3.09694 -0.03336 0.00552 -3.12478 3.08349 -0.05096 0.00345 -3.13099 -3.09057 0.07993 -0.00981 -3.12250 3.08483 -0.05157 0.00991 -3.12649 -3.08858 0.07810 -0.01316 -3.12966 0.00678 -3.12527 3.12206 -0.00998 0.00370 -3.14006 3.13821 -0.00555 0.00279 -3.13617 3.13319 -0.00577 0.00889 -3.12259 3.12141 -0.01007 -0.00101 3.14005 3.13540 -0.00672 0.00750 -3.12837 3.12369 -0.01217 -3.13936 0.00184 -0.00705 3.13414 3.13482 -0.00473 -0.00466 3.13898 3.13462 -0.00654 -0.00966 3.13237 -3.14080 -0.00145 -0.00950 3.12984 -0.00486 3.13371 3.13727 -0.00735 0.00164 -3.13693 3.13748 -0.00109 -0.00004 0.00001 0.00008 0.00002 0.00008 0.00000 0.00000 0.00006 0.00004 -0.00007 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00007 0.00001 0.00005 0.00000 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00006 0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 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0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00010 0.00016 -0.00036 0.00009 0.00004 0.00007 -0.00009 0.00003 -0.00003 0.00002 0.00000 0.00009 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00006 0.00008 -0.00002 -0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00005 0.00003 0.00003 -0.00003 -0.00005 -0.00002 0.00004 0.00003 0.00003 -0.00003 0.00010 -0.00004 -0.00004 -0.00005 0.00007 0.00013 -0.00002 -0.00002 -0.00001 0.00022 0.00006 0.00024 0.00008 0.00048 0.00032 0.00092 0.00079 0.00087 0.00073 0.00065 0.00052 -0.00020 -0.00017 -0.00039 -0.00036 0.00004 0.00006 -0.00001 -0.00014 0.00014 0.00001 0.00001 -0.00001 -0.00015 -0.00017 -0.00012 -0.00015 0.00002 -0.00002 0.00012 -0.00007 -0.00002 -0.00021 0.00012 0.00011 0.00010 0.00009 -0.00010 -0.00019 -0.00007 -0.00016 -0.00006 -0.00008 0.00007 0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00008 -0.00001 0.00010 0.00001 0.00001 -0.00001 0.00020 0.00019 0.00000 -0.00006 0.00001 -0.00005 -0.00005 0.00001 0.00003 0.00010 0.00011 -0.00001 0.00013 0.00001 0.00007 0.00001 0.00007 0.00001 -0.00013 0.00001 -0.00004 0.00009 -0.00007 -0.00001 -0.00005 0.00001 -0.00013 -0.00005 -0.00007 0.00002 0.00016 0.00007 0.00009 0.00000 -0.00074 0.00006 0.00027 0.00010 0.00025 0.00001 0.00012 0.00026 0.00009 -0.00016 -0.00001 -0.00010 -0.00012 0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00010 0.00002 0.00012 0.00001 0.00010 -0.00001 0.00001 0.00000 0.00005 0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00006 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00017 -0.00022 0.00018 0.00013 0.00007 -0.00047 0.00017 0.00000 0.00002 -0.00005 0.00005 0.00005 -0.00015 0.00007 0.00029 -0.00032 0.00006 -0.00005 0.00001 0.00005 -0.00008 0.00000 0.00009 0.00001 -0.00003 0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00006 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00007 -0.00007 0.00003 0.00009 -0.00012 -0.00002 -0.00003 0.00005 -0.00007 -0.00004 0.00010 -0.00005 0.00003 0.00002 -0.00006 0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00003 0.00007 -0.00004 0.00002 -0.00002 -0.00001 -0.00010 -0.00011 -0.00009 0.00017 0.00006 0.00007 -0.00008 -0.00012 -0.00007 0.00016 0.00004 0.00007 -0.00006 0.00004 -0.00010 -0.00016 -0.00014 0.00004 0.00009 0.00002 -0.00004 -0.00002 0.00040 0.00006 0.00036 0.00002 0.00067 0.00033 0.00141 0.00081 0.00148 0.00088 0.00125 0.00065 -0.00167 -0.00131 -0.00200 -0.00164 -0.00147 -0.00112 -0.00022 -0.00027 0.00010 0.00006 0.00023 0.00022 -0.00010 -0.00011 -0.00063 -0.00070 -0.00004 -0.00011 0.00065 0.00060 0.00007 0.00003 0.00036 0.00044 0.00003 0.00011 -0.00034 -0.00043 0.00001 -0.00007 -0.00005 -0.00005 -0.00001 -0.00001 -0.00009 -0.00010 -0.00002 -0.00003 0.00005 -0.00006 0.00006 -0.00005 0.00003 -0.00006 0.00007 -0.00002 0.00001 -0.00006 -0.00008 -0.00014 -0.00009 -0.00003 0.00000 0.00006 0.00010 0.00000 0.00009 0.00000 0.00023 0.00019 0.00024 0.00020 -0.00011 0.00000 0.00001 0.00012 -0.00020 -0.00016 -0.00011 -0.00007 -0.00008 0.00005 -0.00001 0.00012 0.00012 -0.00001 0.00006 -0.00008 3.86257 2.64779 2.76889 2.64889 2.76950 2.87970 2.88110 2.89111 2.69422 2.67335 2.68603 2.68051 2.67948 2.68595 2.64705 2.06823 2.65957 2.06736 2.67340 2.06732 2.66162 2.06849 2.67353 2.06748 2.66220 2.06833 2.68477 2.06759 2.67482 2.06754 2.67299 2.06735 2.68228 2.06730 2.66713 2.07070 2.67675 2.07061 2.07082 2.09276 2.09246 2.07815 2.09231 2.09271 2.07824 2.05143 2.05326 1.81528 1.82672 1.81762 1.99592 1.99525 1.98481 2.09787 2.12621 2.05803 2.12165 2.10190 2.05794 2.11273 2.09942 2.06911 2.11742 2.07763 2.08784 2.11446 2.09297 2.07573 2.12130 2.08891 2.07293 2.12408 2.07414 2.08461 2.10620 2.09020 2.08677 2.10836 2.07629 2.09826 2.09340 2.11922 2.07053 2.09539 2.11538 2.07242 2.08539 2.08069 2.11710 2.08456 2.08335 2.11523 2.01265 2.17975 2.09079 2.01752 2.17576 2.08990 2.09981 2.08648 2.09690 2.09902 2.08909 2.09507 2.08381 2.10007 2.09930 1.94251 1.94193 1.83501 1.91274 1.91488 1.91539 1.94281 1.94324 1.83390 1.91294 1.91479 1.91469 3.13074 -0.01032 1.07940 -1.05935 -3.13172 -3.13442 0.00505 1.07062 -1.06953 -3.14111 -0.93700 2.25555 -2.91859 0.27396 1.03343 -2.05721 2.32358 -0.88171 -1.98479 1.09311 0.35125 -2.85403 2.32286 -0.88622 0.35382 -2.85526 -1.98254 1.09157 -3.10284 0.06487 -0.01024 -3.12572 3.09717 -0.03314 0.00542 -3.12490 3.08285 -0.05166 0.00340 -3.13110 -3.08992 0.08053 -0.00974 -3.12247 3.08519 -0.05113 0.00994 -3.12638 -3.08892 0.07767 -0.01314 -3.12973 0.00672 -3.12532 3.12206 -0.00998 0.00361 -3.14016 3.13819 -0.00558 0.00284 -3.13624 3.13326 -0.00582 0.00892 -3.12265 3.12148 -0.01009 -0.00100 3.13999 3.13533 -0.00687 0.00741 -3.12839 3.12368 -0.01212 -3.13926 0.00184 -0.00696 3.13414 3.13504 -0.00454 -0.00442 3.13918 3.13451 -0.00654 -0.00965 3.13249 -3.14100 -0.00161 -0.00962 3.12977 -0.00494 3.13376 3.13726 -0.00723 0.00176 -3.13694 3.13754 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.004794 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.493786e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 23 23 23 24 24 24 4 18 23 19 24 5 6 7 8 10 9 11 12 13 14 25 15 26 16 27 17 28 20 29 21 30 18 31 19 32 18 33 19 34 22 35 22 36 37 38 39 40 41 42 43 2.0444 1.4011 1.4651 1.4017 1.4654 1.5239 1.5246 1.5298 1.4257 1.4148 1.4214 1.4185 1.418 1.4213 1.4008 1.0945 1.4074 1.094 1.4146 1.094 1.4084 1.0946 1.4147 1.0941 1.4088 1.0945 1.4207 1.0941 1.4154 1.0941 1.4145 1.094 1.4194 1.094 1.4114 1.0958 1.4164 1.0957 1.0958 1.1075 1.1073 1.0997 1.1072 1.1074 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 18 19 1 1 1 5 5 6 4 4 8 4 4 9 4 4 12 5 5 14 6 6 15 5 5 16 6 6 17 7 7 20 7 7 21 8 8 18 9 9 19 10 10 18 11 11 19 2 2 14 3 3 15 12 12 22 13 13 22 20 20 21 2 2 2 38 38 39 3 3 3 41 41 42 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 5 6 7 6 7 7 8 10 10 9 11 11 12 13 13 14 25 25 15 26 26 16 27 27 17 28 28 20 29 29 21 30 30 18 31 31 19 32 32 18 33 33 19 34 34 14 16 16 15 17 17 22 35 35 22 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.548 117.6559 103.9981 104.6559 104.1377 114.3843 114.3098 113.7211 120.1979 121.8257 117.9138 121.5589 120.4388 117.9074 121.0344 120.3066 118.5479 121.3222 119.039 119.622 121.1543 119.9188 118.9256 121.5405 119.6872 118.7692 121.6998 118.8422 119.4375 120.6777 119.7566 119.565 120.8011 118.9613 120.2219 119.943 121.418 118.6368 120.0549 121.1972 118.7478 119.4854 119.2164 121.298 119.4402 119.3693 121.1879 115.3193 124.8884 119.7923 115.5987 124.6604 119.7408 120.3104 119.5438 120.1458 120.2665 119.6917 120.041 119.3923 120.3261 120.2814 111.3039 111.2708 105.1432 109.5819 109.7115 109.7396 111.3195 111.3463 105.0791 109.5944 109.7073 109.6999 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 23 23 18 18 18 24 24 19 19 19 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 18 18 23 23 23 19 19 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 14 16 38 39 40 15 17 41 42 43 8 10 8 10 8 10 9 11 9 11 9 11 12 13 12 13 12 13 14 25 14 25 16 27 16 27 15 26 15 26 17 28 17 28 20 29 20 29 21 30 21 30 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 22 35 22 35 22 36 22 36 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 21 37 21 37 20 37 20 179.3821 -0.5938 61.8504 -60.6867 -179.4263 -179.5914 0.2847 61.3405 -61.2775 -179.9711 -53.7089 129.2301 -167.243 15.6959 59.1729 -117.8881 133.0503 -50.5647 -113.8049 62.5801 20.0534 -163.5616 133.1854 -50.7014 20.3867 -163.5001 -113.5066 62.6065 -177.7667 3.7318 -0.5925 -179.0939 177.4416 -1.9114 0.3161 -179.0369 176.6707 -2.9196 0.1975 -179.3928 -177.0764 4.5796 -0.562 -178.9059 176.7478 -2.9548 0.5677 -179.1348 -176.9625 4.4748 -0.7538 -179.3165 0.3883 -179.0645 178.8811 -0.5717 0.2119 -179.9123 179.8062 -0.318 0.1599 -179.6894 179.5187 -0.3305 0.5093 -178.9115 178.8436 -0.5772 -0.0578 179.9118 179.6453 -0.3851 0.4295 -179.2422 178.9741 -0.6975 -179.8719 0.1052 -0.404 179.5732 179.6118 -0.2707 -0.267 179.8504 179.6002 -0.3746 -0.5537 179.4714 -179.9544 -0.0832 -0.5445 179.3268 -0.2784 179.5484 179.7521 -0.4211 0.0941 -179.7328 179.7646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6764999999998 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H 1S|2S|43 H 1S|2S 0.74383 1.22403 0.97440 1.01077 1.08036 0.92709 1.80253 1.80260 1.78311 0.22753 0.22755 0.22970 0.91827 0.91884 0.66514 0.96299 0.95976 0.57391 1.13220 0.85947 0.93892 0.88127 1.16901 1.06903 1.23695 0.34854 0.21045 0.38975 1.13220 0.85947 0.93874 0.88121 1.13081 1.14126 1.20328 0.29601 0.28882 0.36469 1.17458 0.81345 0.70546 0.97313 0.90610 0.91371 0.67089 0.16300 0.13270 0.15629 1.17429 0.81375 0.75249 0.32629 0.89234 0.89297 0.85484 -0.17476 -0.13867 0.09333 1.17428 0.81372 0.75269 0.34009 0.85317 0.86917 0.91861 -0.06271 -0.00324 -0.14021 1.17431 0.81379 0.75415 0.36476 0.84539 0.89832 0.88282 0.00772 -0.19487 -0.07233 1.17430 0.81394 0.75202 0.51784 0.92592 0.91133 0.82188 0.00048 0.20133 0.21725 1.17428 0.81393 0.75045 0.53484 0.88206 0.86666 0.91734 0.07945 0.19681 0.16152 1.17429 0.81384 0.75089 0.55499 0.94870 0.89101 0.82385 0.15787 0.10202 0.20328 1.17429 0.81386 0.74946 0.52498 0.88704 0.85061 0.92120 0.11431 0.12051 0.21682 1.17433 0.81395 0.75205 0.54126 0.82393 0.93923 0.87910 0.20117 0.12346 0.18066 1.17434 0.81395 0.75312 0.53424 0.82565 0.92049 0.88921 0.21480 0.03011 0.22993 1.17430 0.81406 0.74745 0.54531 0.94775 0.87822 0.82476 0.17010 0.08125 0.19876 1.17429 0.81406 0.74655 0.54257 0.89116 0.85012 0.91014 0.12917 0.15080 0.19019 1.17426 0.81401 0.74475 0.53352 0.91414 0.90923 0.84216 0.04461 0.21216 0.25511 1.17426 0.81401 0.74531 0.54154 0.89578 0.87575 0.89235 0.13811 0.22968 0.12348 1.17438 0.81396 0.77840 0.26481 0.83568 0.87588 0.86088 0.02528 -0.05659 0.08654 1.17438 0.81397 0.77769 0.26857 0.79015 0.85511 0.92757 0.04469 0.03204 -0.02156 1.17437 0.81409 0.75430 0.51842 0.82399 0.92108 0.88342 0.20436 -0.02851 0.18387 1.17437 0.81408 0.75517 0.52077 0.82273 0.93514 0.86898 0.17969 0.09443 0.07969 1.17438 0.81411 0.75559 0.52664 0.81667 0.93841 0.86882 0.14650 0.12912 0.07919 1.17428 0.81430 0.74881 0.67879 0.98381 0.78619 0.89778 0.23513 0.09912 0.14612 1.17428 0.81430 0.74879 0.67874 0.94661 0.84594 0.87513 0.20463 0.12697 0.14947 0.51743 0.19726 0.51923 0.20651 0.51974 0.20169 0.51632 0.20169 0.51959 0.20976 0.51670 0.21641 0.51604 0.23013 0.51613 0.23041 0.52096 0.22652 0.52078 0.22592 0.52079 0.24611 0.52076 0.24757 0.52069 0.24662 0.51680 0.26082 0.51670 0.25934 0.51657 0.23245 0.51657 0.25823 0.51699 0.26181 0.51661 0.23252 -0.6661 -2.6337 -1.7344 3.2230 -142.5522 -121.6698 -146.4569 3.0304 -11.6191 -1.6063 -5.6592 15.2231 -9.5639 3.0304 -11.6191 -1.6063 -42.1384 -25.3665 -62.8290 -3.2324 -65.3739 2.5887 9.0980 1.6294 -31.6507 31.7482 -6141.7428 -4212.1824 -1216.4968 216.1395 -148.8216 -112.2127 -38.6959 20.5120 -72.2447 -1486.5540 -1215.3052 -968.8838 -1.1235 -162.5292 -14.6031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6764999999998 AuxInfo=1/0/N:23,24,22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573666 0.000000 6.651528 9.734477 0.000000 2.044376 5.770901 5.773426 0.000000 2.829979 4.248740 6.519177 1.523866 0.000000 2.842690 6.593515 4.250230 1.524550 2.562170 0.000000 2.836802 6.503638 6.539858 1.529772 2.565485 2.557515 0.000000 3.169003 3.680388 7.924457 2.557384 1.425669 3.875944 3.153147 0.000000 4.050885 7.511331 3.686734 2.571553 3.625796 1.421390 2.925450 4.942686 0.000000 4.004751 3.761481 6.142163 2.568557 1.414759 2.926674 3.655739 2.433627 3.801046 0.000000 3.155107 6.765818 3.758081 2.554928 3.179464 1.418514 3.861925 4.449538 2.433091 3.231098 0.000000 4.040013 6.133649 7.420503 2.566618 2.929667 3.610776 1.417981 3.216964 3.761379 3.826625 4.935145 0.000000 3.145918 7.883466 6.693378 2.560215 3.868322 3.171615 1.421304 4.397096 3.260483 4.971717 4.407235 2.440708 0.000000 4.451373 2.384130 8.819095 3.852858 2.463926 5.019313 4.456234 1.400753 6.054381 2.816696 5.432817 4.251840 5.749763 0.000000 5.135986 8.443290 2.383818 3.866425 4.802478 2.463913 4.326103 6.184387 1.407373 4.700927 2.813847 5.125417 4.509923 7.212552 0.000000 5.097923 2.496236 7.258453 3.873095 2.469134 4.336572 4.838108 2.822706 5.169552 1.414646 4.496054 4.740362 6.214777 2.452787 5.991151 0.000000 4.459740 7.789587 2.498493 3.860066 4.478867 2.468886 5.015192 5.800039 2.824478 4.258291 1.408407 6.050101 5.404772 6.701201 2.451853 5.424613 0.000000 5.278752 1.401120 8.531059 4.374143 2.851050 5.210015 5.164329 2.442761 6.154101 2.443745 5.456277 4.920027 6.543462 1.420692 7.135421 1.414512 6.545669 0.000000 5.307396 8.575156 1.401677 4.374982 5.156117 2.851631 5.202434 6.552807 2.445305 4.899030 2.442046 6.129118 5.447204 7.499997 1.415438 6.109047 1.419427 7.314265 0.000000 5.126684 7.244645 8.323506 3.867706 4.337568 4.791363 2.461526 4.469551 4.669190 5.204521 6.173848 1.414721 2.819222 5.410728 5.952573 6.042271 7.205333 6.134285 7.110793 0.000000 4.450508 8.772033 7.681045 3.859464 5.015529 4.466587 2.460757 5.377331 4.274863 6.092693 5.756750 2.820593 1.408770 6.648534 5.430958 7.253459 6.669514 7.495601 6.530370 2.441453 0.000000 5.300239 8.497439 8.448392 4.379051 5.211849 5.147190 2.850499 5.413877 4.893097 6.196776 6.527447 2.451311 2.449988 6.510534 6.094225 7.186997 7.481388 7.326560 7.294904 1.411400 1.416444 0.000000 7.615936 1.465094 9.831748 6.654183 5.155341 7.223078 7.478296 4.892388 8.031440 4.304717 7.260138 7.105700 8.883836 3.726782 8.780467 2.891144 8.083459 2.451208 8.810553 8.228122 9.801441 9.516336 0.000000 7.260561 10.199277 1.465424 6.647976 7.264806 5.155864 7.610324 8.627345 4.897392 6.803449 4.299466 8.561471 7.803795 9.435592 3.725929 7.800842 2.892065 9.071282 2.453362 9.563371 8.889453 9.719400 10.203718 0.000000 2.845582 4.545758 8.424776 2.748101 2.178343 4.223580 3.009670 1.094463 5.278179 3.425068 4.886134 3.166323 4.024247 2.162286 6.593073 3.917066 6.285072 3.433620 7.027246 4.240921 4.909999 5.006751 5.852931 9.160148 0.000000 4.413960 7.693152 4.543677 2.787706 3.853275 2.183662 2.549726 5.028393 1.094003 4.167475 3.430690 3.133204 2.793986 6.155663 2.160310 5.480388 3.918387 6.351900 3.429596 3.808268 3.534881 3.988184 8.280144 5.851396 5.272282 0.000000 4.356347 4.653136 5.150463 2.781801 2.175167 2.540935 3.896216 3.430712 3.187016 1.093968 2.719889 4.195855 5.084465 3.910566 3.848925 2.165094 3.479130 3.428241 3.978680 5.525140 6.223993 6.416970 4.951302 5.836132 4.336519 3.703616 0.000000 2.789957 6.349660 4.657088 2.743534 3.065257 2.169874 4.206192 4.117030 3.424462 3.205987 1.094594 5.282270 4.823952 5.013546 3.908310 4.305408 2.167277 5.095891 3.432781 6.590459 6.224436 6.996831 6.909339 4.955840 4.532511 4.336502 2.981038 0.000000 4.398205 5.168653 7.605102 2.773854 2.547402 3.831284 2.178899 2.737665 4.103483 3.201497 5.029390 1.094070 3.435554 3.506635 5.413252 3.886987 6.155317 4.018161 6.317019 2.173897 3.914613 3.438220 6.095164 8.683500 2.986401 3.612474 3.704437 5.297923 0.000000 2.784517 8.370876 6.302067 2.748753 4.208192 3.058732 2.173616 4.825139 3.262237 5.296995 4.057753 3.430059 1.094514 6.221227 4.343381 6.609283 4.973149 7.001882 5.093197 3.913645 2.175969 3.442806 9.352479 7.310890 4.436206 3.091959 5.322571 4.439290 4.337652 0.000000 5.068835 2.562633 9.883231 4.737340 3.461962 6.002929 5.180612 2.181052 7.049569 3.910603 6.423501 4.885554 6.389155 1.094110 8.248919 3.434780 7.721908 2.169181 8.551697 5.885714 7.178734 6.965156 4.024609 10.484814 2.512135 7.093306 5.004412 5.934527 4.183279 6.882017 0.000000 6.094453 9.251519 2.565442 4.753898 5.698748 3.460246 4.961898 7.059382 2.184695 5.564882 3.907798 5.610337 5.013561 8.073892 1.094085 6.806396 3.435651 7.969442 2.165666 6.236803 5.706537 6.287614 9.535214 4.027629 7.452011 2.503333 4.690718 5.002255 5.942565 4.920606 9.105239 0.000000 6.030126 2.792508 7.261660 4.737381 3.449219 4.937845 5.723774 3.916493 5.626900 2.169986 4.949662 5.596652 7.084366 3.453696 6.243703 1.093988 5.645365 2.192129 6.257666 6.858699 8.115305 8.024446 2.593711 7.718042 5.010858 5.992712 2.475150 4.829260 4.716800 7.460887 4.348769 6.994413 0.000000 5.031999 8.154167 2.791552 4.720472 5.187495 3.450221 5.978691 6.428184 3.918218 4.877444 2.166016 7.034310 6.368342 7.225943 3.451415 5.890837 1.093959 6.995871 2.195391 8.231508 7.666613 8.516732 8.359940 2.591163 6.934004 5.012186 4.139260 2.482907 7.087711 5.858755 8.218402 4.348376 6.018725 0.000000 6.075029 7.273049 9.109837 4.739944 4.953012 5.674475 3.448985 4.945207 5.511678 5.674789 7.042178 2.175063 3.914951 5.658266 6.747076 6.313825 8.058536 6.308567 7.930196 1.095761 3.437823 2.178556 8.214769 10.368706 4.788499 4.621204 6.044311 7.448291 2.494864 5.009365 6.037870 6.962376 7.069388 9.083748 0.000000 5.037797 9.821721 8.049818 4.730364 5.986912 5.185909 3.449495 6.353624 4.915219 7.078780 6.386788 3.916277 2.171272 7.654348 5.918996 8.281024 7.196206 8.535237 6.991815 3.436275 1.095715 2.181936 10.863714 9.246542 5.814930 4.222953 7.156215 6.868387 5.010313 2.502470 8.155444 6.106736 9.139653 8.161776 4.346874 0.000000 6.332360 9.381384 9.315222 5.474825 6.276647 6.205559 3.946299 6.407525 5.849780 7.236060 7.589423 3.445591 3.443271 7.439371 6.971677 8.175778 8.496051 8.268809 8.225008 2.180535 2.184603 1.095821 10.401780 10.626375 5.959081 4.887173 7.451388 8.081205 4.343765 4.349069 7.818360 7.047223 8.994199 9.541574 2.515005 2.517546 0.000000 7.878838 2.133530 9.561994 6.652882 5.216581 7.131134 7.368239 5.131009 7.761801 4.237964 7.282799 6.874010 8.787370 4.102159 8.461786 2.882173 8.029691 2.779556 8.591912 7.927759 9.631415 9.255941 1.107461 10.027481 6.134217 7.934559 4.749577 7.095696 5.823272 9.328343 4.528950 9.119354 2.385911 8.389475 7.836234 10.710355 10.103091 0.000000 7.506595 2.132999 9.347982 6.647107 5.197494 7.043384 7.658478 5.115620 7.907902 4.222421 6.869452 7.475447 9.033236 4.090097 8.535597 2.873367 7.584136 2.770752 8.393215 8.697779 10.064489 9.921824 1.107302 9.579008 6.112724 8.297604 4.738735 6.458742 6.528482 9.386410 4.515418 9.334695 2.389753 7.733590 8.801676 11.098184 10.865758 1.809581 0.000000 8.515483 2.048807 10.917700 7.649164 6.133898 8.285977 8.422886 5.713121 9.111288 5.370234 8.319287 7.986475 9.825312 4.432567 9.878159 3.963027 9.154793 3.327022 9.904613 9.045619 10.700661 10.356132 1.099698 11.257979 6.594351 9.333113 6.047480 7.919622 6.960973 10.315724 4.489459 10.628286 3.687636 9.398044 8.957510 11.766463 11.203541 1.804812 1.804993 0.000000 6.946623 10.451436 2.133825 6.647834 7.358446 5.205794 7.647329 8.660155 5.124916 7.059689 4.226693 8.731174 7.728206 9.534206 4.093449 8.108925 2.881189 9.291926 2.778522 9.746517 8.856697 9.810587 10.562147 1.107218 9.097652 6.119801 6.188875 4.748142 8.928829 7.101153 10.543479 4.522716 8.133687 2.387244 10.624804 9.139692 10.731087 10.487940 9.914989 11.608142 0.000000 7.301784 9.569271 2.134321 6.633350 7.022137 5.210337 7.734465 8.357421 5.131365 6.389982 4.224378 8.613660 8.115382 9.026010 4.097722 7.237932 2.877040 8.530021 2.778587 9.713026 9.271588 10.018828 9.462294 1.107432 8.989896 6.126411 5.422427 4.751444 8.600137 7.694128 10.074760 4.527608 7.045695 2.384938 10.467590 9.735542 10.971220 9.306476 8.772678 10.490061 1.809627 0.000000 8.308242 11.162002 2.048273 7.645536 8.283453 6.134430 8.525217 9.663948 5.718620 7.782601 5.365070 9.435268 8.660001 10.463619 4.431818 8.752605 3.963971 10.057075 3.328053 10.368208 9.666504 10.481614 11.096914 1.099744 10.203739 6.591883 6.778047 6.051966 9.571999 8.174633 11.523327 4.492827 8.604401 3.685166 11.149085 9.970901 11.339206 10.864992 10.466921 12.145345 1.804603 1.804696 0.000000 0.2295798 0.1637452 0.1140164 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= 272 273 273 275 275 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 14802 LenP2D= 45873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.68D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 272 272 273 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1420.34076056734 -1420.46372879761 -0.122968230266 -1420.68004227174 -0.216313474134 -1420.68142760570 -0.001385333962 -1420.70252671938 -0.021099113678 -1420.70406076251 -0.001534043127 -1420.70421604143 -0.000155278918 -1420.70422850125 -0.000012459824 -1420.70426317921 -0.000034677960 -1420.70427397777 -0.000010798565 -1420.70427235554 0.000001622233 -1420.70427433296 -0.000001977421 -1420.70427435229 -0.000000019327 -1420.70427435401 -0.000000001722 -1420.70427435420 -0.000000000186 -1420.70427435421 -0.000000000010 -1420.70427435 16 1.416455765038e+03 -7.581885896443e+03 2.619233921341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62045406e-01 -1.03616167e+00 -6.82369842e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005226578 0.007702644 0.026756958 0.034775313 0.002478316 0.009304960 -0.022607773 0.000614439 -0.028333540 -0.000189380 -0.040279842 -0.006079405 -0.092461913 0.057917192 0.011197938 0.083242205 0.060673374 0.030751581 0.002308749 -0.009118956 0.007986448 0.050800357 -0.000742903 0.007507106 -0.031663864 -0.004045129 -0.034673524 0.016026256 -0.037508326 -0.022232249 -0.029645492 -0.041276608 0.009845939 0.005892647 -0.001117877 -0.011699706 -0.013099617 0.013421569 0.002008131 0.017128547 0.012552727 0.010884969 -0.009077433 0.004740032 -0.020658141 -0.013947744 -0.009324115 -0.008990727 0.008885549 -0.006746703 0.018089414 -0.013259259 -0.006738711 -0.006045093 0.004595721 -0.001634716 0.011141511 0.003702803 0.004025944 -0.008259955 -0.004775552 0.005658849 0.002947143 0.002567758 0.013458585 -0.005805325 0.012296831 -0.014572577 -0.006090733 -0.015648091 -0.012288022 0.000062440 -0.003742353 0.004486801 0.002967767 0.005399691 0.006679923 -0.000075889 -0.009664154 0.004782494 0.001850656 0.006275882 0.006572851 0.003663072 0.002898660 -0.007360474 0.001463760 0.000806574 -0.006642331 0.005406190 0.006654806 -0.001621364 0.000736601 -0.005255303 -0.001375746 -0.004091270 0.004655945 -0.005382877 -0.002296162 -0.005797332 -0.004440590 0.000151181 0.003710394 0.001032527 -0.005354716 -0.003150500 0.004750974 0.003233758 0.000882055 0.006531220 -0.002350921 -0.006943335 -0.000090687 -0.006304005 -0.008392960 -0.004051479 0.000319462 0.006231852 0.000860164 0.001950864 0.001956204 0.001191582 0.008956342 0.006170402 -0.004318927 0.005546505 -0.003769726 0.000546752 -0.005389335 0.092461913 0.018423430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1420.75677091983 -1420.75683839053 -0.000067470702 -1420.75683846292 -0.000000072386 -1420.75683862945 -0.000000166536 -1420.75683873234 -0.000000102891 -1420.75683873468 -0.000000002333 -1420.75683873481 -0.000000000132 -1420.75683873496 -0.000000000149 -1420.75683873500 -0.000000000039 -1420.75683873 9 1.414519984100e+03 -7.475903676340e+03 2.567447620895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.654426 -18.797485 -18.797027 -9.979724 -9.968958 -9.968929 -9.954816 -9.954729 -9.920678 -9.916649 -9.916481 -9.910595 -9.910169 -9.909436 -9.909105 -9.908647 -9.908509 -9.907201 -9.906645 -9.906504 -9.906263 -9.904794 -9.904598 -9.903689 -9.133152 -6.957916 -6.945949 -6.945912 -0.973105 -0.972519 -0.803344 -0.777197 -0.775468 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0.283831 0.285828 0.289643 0.294214 0.296980 0.300640 0.302547 0.314476 0.317694 0.332723 0.333678 0.339404 0.341393 0.347779 0.352503 0.354528 0.357386 0.367078 0.369142 0.376929 0.382492 0.386405 0.389239 0.391607 0.392784 0.396925 0.402207 0.408851 0.416099 0.417860 0.424353 0.429487 0.432560 0.437683 0.440513 0.445460 0.446760 0.455885 0.464506 0.470393 0.483782 0.487508 0.509667 0.514004 0.517827 0.532648 0.542716 0.543651 0.572978 0.584244 0.588500 0.597078 0.607153 0.610738 0.620255 0.623935 0.643097 0.647151 0.654191 0.667732 0.669556 0.671473 0.671937 0.682048 0.712722 0.723111 0.729127 0.739433 0.756361 0.762121 0.775545 0.788674 0.790777 0.797308 0.842413 0.854486 0.859841 0.869535 0.873104 0.903463 0.910249 0.919444 0.924777 0.930760 0.949154 0.963471 0.972891 0.980048 1.000023 1.008753 1.023662 1.038636 1.045817 1.046881 1.050314 1.057720 1.068699 1.075105 1.092878 1.108671 1.119105 1.125271 1.143400 1.162139 1.174688 1.188623 1.207471 1.220560 1.233373 1.258432 1.274840 1.302142 1.311529 1.382577 1.407949 1.418503 1.497606 1.511001 1.517996 1.787142 1.798617 5.986489 5.988510 5.989952 8.750762 22.269296 22.375975 22.387147 22.508006 22.508482 22.539523 22.557943 22.568390 22.573907 22.578242 22.583886 22.633580 22.668902 22.669202 22.685120 22.714223 22.728753 22.747731 22.780763 22.786622 22.787972 41.555451 41.558360 217.628800 137.017024 29.116394 29.116428 15.959262 15.956903 15.956941 15.958298 15.958312 15.954219 15.953951 15.954001 15.954052 15.954223 15.954246 15.954287 15.953879 15.955925 15.955580 15.954022 15.955596 15.954300 15.954200 15.954230 15.954107 21.398296 20.481154 20.496250 20.496310 2.542267 2.541684 1.499196 1.542697 1.510802 1.764247 2.027042 1.665027 1.911436 1.771625 1.681833 1.788236 1.742245 1.679797 1.774055 1.464582 1.474325 1.510314 1.560325 1.608884 1.403080 1.307472 1.449367 1.175256 1.470944 1.351821 1.428007 1.163974 1.163070 1.410062 1.311825 1.225759 1.332955 1.287992 1.316625 1.254516 1.239576 1.195455 1.430151 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2.080622 2.114879 2.174534 1.894054 2.106928 2.133018 1.941774 1.918705 2.215750 2.451035 2.104711 2.794823 2.391585 2.804741 2.886112 2.634350 2.532035 2.496537 2.074650 2.257919 2.354134 2.236989 2.011751 2.509105 2.735273 2.548700 2.599037 2.477088 2.524106 2.571399 2.601699 2.661981 2.412970 2.938062 2.835395 2.870720 2.852430 2.795988 2.781454 2.696431 2.815772 2.775180 2.744741 2.865882 2.972331 2.915739 2.939481 2.938331 2.915739 2.867485 2.667978 2.749810 2.794768 3.013298 2.856969 2.836570 2.698364 2.978455 3.078735 2.900292 3.175632 2.847509 2.843037 2.757176 2.971943 2.708974 2.665405 2.677795 3.417799 2.721114 2.791306 2.764462 2.836763 2.823679 2.956547 2.978670 3.008855 2.956814 5.377781 5.365023 16.518531 16.568430 16.523596 34.780660 57.408459 57.406375 57.406421 57.391455 57.390910 57.411857 57.406813 57.404676 57.408198 57.406064 57.405383 57.404459 57.399367 57.400559 57.396426 57.394712 57.400623 57.391687 57.381651 57.381899 57.384144 105.841418 105.841155 561.778286 1.414519984100D+03 PT8598.300S 2017-06-28T23:41:06.000+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 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.032427 -0.235598 -0.236489 -0.609299 0.513128 0.484426 0.525944 -0.336299 -0.377330 -0.420727 -0.373080 -0.429137 -0.385837 -0.381951 -0.399039 -0.443953 -0.430263 0.340780 0.337396 -0.249398 -0.245062 -0.249432 -0.564328 -0.564867 0.285306 0.274253 0.278570 0.281994 0.270650 0.266890 0.253829 0.253464 0.252518 0.253308 0.233099 0.231672 0.232693 0.222372 0.223960 0.250984 0.225198 0.221209 0.250870 0.00000 -9.96893 -9.95482 -9.95473 -9.92068 -9.91665 -9.91648 -9.91059 -9.91017 -9.90944 -9.90911 -9.90865 -9.90851 -9.90720 -9.90665 -9.90650 -9.90626 -9.90479 -9.90460 -9.90369 -9.13315 -6.95792 -6.94595 -6.94591 -0.97311 -0.97252 -0.80334 -0.77720 -0.77547 -0.74242 -0.69115 -0.68930 -0.68557 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22402 0.97438 1.01180 1.07862 0.93169 1.80200 1.80165 1.78344 0.22797 0.22802 0.23025 0.90674 0.90202 0.66134 0.98961 0.98324 0.63386 1.13233 0.85935 0.94581 0.90169 1.12435 1.07066 1.23369 0.34209 0.24547 0.40641 1.13233 0.85936 0.94558 0.90156 1.10177 1.10825 1.21888 0.30512 0.28243 0.40813 1.17463 0.81354 0.71972 0.88945 0.91252 0.90602 0.64795 0.07804 0.08104 0.21649 1.17434 0.81386 0.74684 0.42124 0.88433 0.87770 0.83705 -0.13832 -0.11591 0.08132 1.17434 0.81386 0.74674 0.42258 0.86227 0.86854 0.86909 -0.09545 -0.01980 -0.05819 1.17439 0.81383 0.75104 0.42350 0.86263 0.87634 0.84591 -0.01122 -0.12689 -0.01868 1.17439 0.81396 0.75442 0.53850 0.90532 0.89499 0.80886 0.00729 0.20225 0.22060 1.17440 0.81396 0.75338 0.56469 0.87205 0.88054 0.85728 0.07631 0.19136 0.17186 1.17439 0.81391 0.75138 0.58663 0.93857 0.86386 0.80707 0.14626 0.10570 0.19501 1.17439 0.81392 0.75235 0.55926 0.88556 0.85155 0.87154 0.10978 0.11728 0.21353 1.17439 0.81397 0.75305 0.56936 0.84731 0.92377 0.84050 0.19596 0.11372 0.15430 1.17439 0.81397 0.75443 0.54122 0.84805 0.90503 0.85686 0.21470 0.01527 0.22496 1.17434 0.81408 0.74793 0.56193 0.94416 0.86615 0.82030 0.16113 0.09074 0.19353 1.17433 0.81409 0.74750 0.55441 0.89634 0.85947 0.87575 0.14354 0.11873 0.19141 1.17430 0.81410 0.74369 0.53831 0.89642 0.90075 0.84453 0.01825 0.20401 0.24556 1.17431 0.81409 0.74411 0.54720 0.88645 0.89056 0.86332 0.09781 0.20974 0.15136 1.17449 0.81400 0.77695 0.33139 0.81571 0.86342 0.84469 -0.00555 -0.02891 0.09585 1.17449 0.81400 0.77677 0.33175 0.77178 0.86829 0.88386 0.03098 -0.00178 0.03276 1.17441 0.81413 0.75417 0.53073 0.85252 0.90222 0.85194 0.17120 -0.00569 0.19719 1.17441 0.81413 0.75419 0.53570 0.85033 0.91808 0.83852 0.15140 0.10197 0.10604 1.17443 0.81415 0.75566 0.54307 0.83852 0.92433 0.83683 0.09956 0.13153 0.12266 1.17435 0.81432 0.74847 0.68763 0.98036 0.76492 0.89005 0.23151 0.09496 0.15124 1.17435 0.81432 0.74848 0.68756 0.94071 0.78747 0.90690 0.20352 0.10420 0.16998 0.51321 0.21127 0.51438 0.22393 0.51436 0.22806 0.51284 0.21443 0.51461 0.22421 0.51303 0.21421 0.51140 0.23558 0.51143 0.23697 0.51550 0.24359 0.51550 0.24206 0.51591 0.25652 0.51587 0.25559 0.51579 0.25538 0.51166 0.26687 0.51158 0.26535 0.51293 0.24027 0.51154 0.26423 0.51183 0.26739 0.51294 0.24051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.114494 -0.261857 -0.263416 -0.439414 0.417544 0.416021 0.409161 -0.320582 -0.355845 -0.382775 -0.349144 -0.386318 -0.348882 -0.374287 -0.375568 -0.379907 -0.378972 0.317962 0.317104 -0.242820 -0.244765 -0.240725 -0.537800 -0.537489 0.275518 0.261694 0.257571 0.272732 0.261183 0.272761 0.253019 0.251595 0.240905 0.242446 0.227572 0.228542 0.228830 0.221467 0.223069 0.246796 0.224238 0.220783 0.246549 0.00000 -2.44997528e-01 -1.31122466e+00 -1.04700879e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6227 -3.3328 -2.6612 4.3102 -136.2736 -118.4906 -151.7207 2.3796 -10.8953 -2.6087 -0.7786 17.0044 -16.2258 2.3796 -10.8953 -2.6087 -35.3923 -39.6750 -75.5740 -7.5874 -90.6718 -13.2045 11.3552 -6.8642 -47.1958 32.1631 -6622.4574 -4240.6016 -1264.8921 259.9449 -109.4523 -75.7122 -33.2931 51.2765 -31.0697 -1471.9595 -1323.2630 -985.4999 33.3772 -154.2029 7.3614 0 -1420.7568387 6.088E-9 3.376E-5 -0.5788691,12.6423415,-12.0634724,1.7691615,-8.1003716,-1.9394696 C01 [X(C21H19Cl1O2)] -0.2449975 -1.3112247 -1.0470088 @ -0.000005358 -0.000012134 -0.000043692 0.000040908 0.000081523 0.000059216 -0.000008444 0.000056066 -0.000074316 0.000009944 -0.000001351 0.000116408 -0.000042396 -0.000083893 -0.000070343 -0.000024673 -0.000011759 -0.000026291 0.000042595 0.000034504 -0.000084859 0.000023198 0.000028396 0.000028320 0.000032240 0.000005256 0.000011103 -0.000048551 0.000098746 0.000055681 0.000064242 0.000041043 0.000014170 -0.000019669 -0.000039709 0.000036990 -0.000017730 -0.000005667 0.000020226 0.000005646 0.000017381 0.000005362 -0.000010059 -0.000011237 0.000000708 0.000075093 -0.000024509 -0.000005670 -0.000052670 -0.000027718 -0.000015675 -0.000035914 -0.000028003 -0.000034849 0.000029699 -0.000005623 0.000037218 -0.000006319 0.000028838 -0.000029033 -0.000022536 0.000004029 0.000002156 0.000015719 -0.000000731 -0.000017215 -0.000042755 -0.000096638 -0.000068892 0.000000433 -0.000091946 0.000096878 -0.000002710 0.000002871 -0.000010664 -0.000003019 -0.000003095 0.000004221 -0.000008892 -0.000003583 -0.000000662 0.000008586 0.000004978 0.000006865 -0.000004753 0.000000833 -0.000011122 -0.000004115 -0.000001205 -0.000007463 0.000014314 0.000001084 -0.000008131 -0.000019109 -0.000009725 0.000002772 -0.000002672 -0.000011139 -0.000002969 0.000002015 -0.000008494 0.000017795 -0.000001791 0.000004637 -0.000011530 -0.000004072 0.000008078 -0.000009376 -0.000006604 0.000006347 -0.000016353 0.000005008 0.000013558 0.000007372 0.000007066 0.000014639 0.000012621 0.000015365 0.000008764 0.000004493 0.000003169 0.000008898 0.000003578 0.000006636 0.000007970 0.000001523 -0.000007065 -0.000000281 0.000003426 319.6764999999998 AuxInfo=1/0/N:23,24,22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000096831 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.6764999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13244.inp" -scrdir="/scratch/" chk=000096831-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096831 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000041 0.043166 0.015604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.517612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.1792558651 286 664 286 89 89 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6764999999998 AuxInfo=1/0/N:23,24,22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573666 0.000000 6.651527 9.734476 0.000000 2.044376 5.770900 5.773426 0.000000 2.829980 4.248739 6.519176 1.523866 0.000000 2.842690 6.593515 4.250229 1.524551 2.562170 0.000000 2.836803 6.503638 6.539858 1.529772 2.565485 2.557515 0.000000 3.169003 3.680388 7.924456 2.557383 1.425669 3.875943 3.153147 0.000000 4.050885 7.511330 3.686733 2.571554 3.625796 1.421390 2.925450 4.942686 0.000000 4.004751 3.761480 6.142163 2.568557 1.414759 2.926675 3.655740 2.433627 3.801046 0.000000 3.155107 6.765818 3.758080 2.554927 3.179464 1.418513 3.861925 4.449538 2.433090 3.231098 0.000000 4.040013 6.133650 7.420502 2.566618 2.929667 3.610776 1.417980 3.216964 3.761378 3.826626 4.935144 0.000000 3.145919 7.883466 6.693377 2.560216 3.868322 3.171615 1.421304 4.397096 3.260483 4.971717 4.407234 2.440707 0.000000 4.451372 2.384130 8.819094 3.852857 2.463926 5.019313 4.456234 1.400753 6.054381 2.816696 5.432817 4.251840 5.749763 0.000000 5.135987 8.443290 2.383817 3.866425 4.802479 2.463913 4.326104 6.184387 1.407373 4.700928 2.813847 5.125417 4.509922 7.212552 0.000000 5.097922 2.496236 7.258452 3.873094 2.469133 4.336572 4.838108 2.822706 5.169551 1.414646 4.496053 4.740362 6.214777 2.452787 5.991152 0.000000 4.459740 7.789587 2.498492 3.860066 4.478868 2.468886 5.015192 5.800039 2.824478 4.258291 1.408407 6.050101 5.404772 6.701201 2.451853 5.424613 0.000000 5.278752 1.401120 8.531058 4.374143 2.851049 5.210015 5.164328 2.442761 6.154101 2.443745 5.456277 4.920027 6.543462 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1.094594 5.282270 4.823952 5.013546 3.908311 4.305407 2.167278 5.095891 3.432782 6.590459 6.224436 6.996831 6.909339 4.955840 4.532511 4.336502 2.981038 0.000000 4.398206 5.168652 7.605102 2.773855 2.547402 3.831284 2.178899 2.737665 4.103483 3.201497 5.029389 1.094071 3.435555 3.506635 5.413252 3.886986 6.155318 4.018161 6.317019 2.173897 3.914613 3.438220 6.095163 8.683500 2.986402 3.612474 3.704437 5.297923 0.000000 2.784518 8.370876 6.302066 2.748753 4.208192 3.058731 2.173616 4.825138 3.262237 5.296995 4.057752 3.430058 1.094514 6.221226 4.343380 6.609282 4.973149 7.001881 5.093197 3.913645 2.175969 3.442806 9.352478 7.310890 4.436206 3.091959 5.322571 4.439290 4.337652 0.000000 5.068834 2.562634 9.883231 4.737340 3.461962 6.002929 5.180612 2.181052 7.049569 3.910603 6.423502 4.885554 6.389155 1.094111 8.248920 3.434781 7.721909 2.169182 8.551698 5.885714 7.178734 6.965155 4.024610 10.484815 2.512135 7.093306 5.004413 5.934528 4.183280 6.882017 0.000000 6.094453 9.251518 2.565442 4.753898 5.698748 3.460246 4.961898 7.059381 2.184695 5.564882 3.907798 5.610336 5.013561 8.073892 1.094085 6.806396 3.435651 7.969442 2.165666 6.236803 5.706536 6.287613 9.535214 4.027629 7.452010 2.503333 4.690718 5.002256 5.942565 4.920605 9.105239 0.000000 6.030127 2.792508 7.261660 4.737381 3.449219 4.937846 5.723774 3.916494 5.626900 2.169986 4.949662 5.596653 7.084366 3.453697 6.243704 1.093989 5.645366 2.192130 6.257667 6.858699 8.115305 8.024446 2.593711 7.718042 5.010858 5.992712 2.475151 4.829260 4.716800 7.460887 4.348770 6.994413 0.000000 5.031999 8.154167 2.791552 4.720472 5.187496 3.450221 5.978691 6.428184 3.918218 4.877445 2.166017 7.034310 6.368342 7.225944 3.451415 5.890837 1.093960 6.995871 2.195391 8.231509 7.666613 8.516732 8.359940 2.591163 6.934004 5.012186 4.139260 2.482908 7.087712 5.858755 8.218403 4.348376 6.018726 0.000000 6.075029 7.273048 9.109836 4.739944 4.953011 5.674475 3.448985 4.945207 5.511678 5.674790 7.042177 2.175063 3.914951 5.658265 6.747076 6.313825 8.058537 6.308566 7.930196 1.095761 3.437823 2.178557 8.214768 10.368706 4.788498 4.621204 6.044311 7.448291 2.494863 5.009365 6.037869 6.962376 7.069388 9.083748 0.000000 5.037798 9.821721 8.049818 4.730365 5.986912 5.185910 3.449495 6.353624 4.915220 7.078781 6.386788 3.916277 2.171272 7.654348 5.918996 8.281024 7.196206 8.535237 6.991816 3.436276 1.095715 2.181936 10.863714 9.246543 5.814930 4.222954 7.156215 6.868387 5.010314 2.502471 8.155444 6.106736 9.139654 8.161777 4.346875 0.000000 6.332361 9.381385 9.315221 5.474825 6.276647 6.205559 3.946298 6.407526 5.849780 7.236060 7.589422 3.445591 3.443271 7.439371 6.971677 8.175778 8.496051 8.268809 8.225008 2.180536 2.184603 1.095821 10.401780 10.626374 5.959082 4.887173 7.451387 8.081205 4.343765 4.349069 7.818361 7.047223 8.994200 9.541575 2.515006 2.517546 0.000000 7.878838 2.133529 9.561994 6.652882 5.216581 7.131134 7.368239 5.131010 7.761801 4.237965 7.282800 6.874011 8.787370 4.102159 8.461786 2.882174 8.029691 2.779557 8.591913 7.927759 9.631415 9.255941 1.107461 10.027481 6.134217 7.934559 4.749578 7.095696 5.823272 9.328342 4.528951 9.119354 2.385911 8.389475 7.836234 10.710356 10.103092 0.000000 7.506595 2.132999 9.347981 6.647107 5.197494 7.043384 7.658478 5.115621 7.907901 4.222421 6.869452 7.475447 9.033237 4.090098 8.535598 2.873367 7.584136 2.770752 8.393216 8.697780 10.064489 9.921824 1.107303 9.579009 6.112725 8.297604 4.738735 6.458742 6.528482 9.386410 4.515419 9.334695 2.389753 7.733591 8.801676 11.098185 10.865758 1.809581 0.000000 8.515483 2.048807 10.917700 7.649164 6.133898 8.285978 8.422886 5.713121 9.111288 5.370234 8.319288 7.986476 9.825313 4.432568 9.878160 3.963028 9.154793 3.327022 9.904613 9.045619 10.700661 10.356132 1.099699 11.257979 6.594351 9.333113 6.047481 7.919622 6.960973 10.315724 4.489460 10.628286 3.687636 9.398044 8.957510 11.766463 11.203541 1.804812 1.804993 0.000000 6.946623 10.451436 2.133826 6.647834 7.358446 5.205794 7.647329 8.660155 5.124916 7.059689 4.226693 8.731174 7.728206 9.534207 4.093449 8.108925 2.881189 9.291926 2.778522 9.746517 8.856697 9.810587 10.562147 1.107218 9.097652 6.119802 6.188875 4.748143 8.928830 7.101153 10.543479 4.522717 8.133687 2.387244 10.624804 9.139693 10.731087 10.487940 9.914990 11.608142 0.000000 7.301784 9.569271 2.134322 6.633350 7.022137 5.210337 7.734466 8.357421 5.131365 6.389982 4.224378 8.613660 8.115383 9.026010 4.097722 7.237932 2.877040 8.530021 2.778587 9.713026 9.271588 10.018829 9.462294 1.107433 8.989897 6.126411 5.422427 4.751445 8.600137 7.694128 10.074761 4.527609 7.045695 2.384938 10.467590 9.735543 10.971220 9.306476 8.772679 10.490061 1.809628 0.000000 8.308242 11.162002 2.048274 7.645536 8.283453 6.134429 8.525217 9.663948 5.718620 7.782601 5.365070 9.435268 8.660001 10.463620 4.431818 8.752605 3.963971 10.057076 3.328053 10.368208 9.666503 10.481614 11.096915 1.099744 10.203740 6.591884 6.778047 6.051967 9.571999 8.174633 11.523328 4.492828 8.604401 3.685166 11.149085 9.970902 11.339206 10.864992 10.466921 12.145345 1.804603 1.804697 0.000000 C21H19ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6764999999998 AuxInfo=1/0/N:23,24,22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2295798 0.1637452 0.1140164 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= 17391 NPrTT= 88131 LenC2= 14802 LenP2D= 45873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.68D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 272 272 273 273 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1420.43946393798 -1420.52914445172 -0.089680513731 -1420.72781030888 -0.198665857168 -1420.74117940081 -0.013369091925 -1420.75374823600 -0.012568835188 -1420.75645846148 -0.002710225483 -1420.75669624157 -0.000237780090 -1420.75673421699 -0.000037975425 -1420.75688599218 -0.000151775184 -1420.75689241993 -0.000006427754 -1420.75689040087 0.000002019063 -1420.75689299301 -0.000002592139 -1420.75689304446 -0.000000051448 -1420.75689304612 -0.000000001663 -1420.75689304648 -0.000000000361 -1420.75689304655 -0.000000000073 -1420.75689304650 0.000000000059 -1420.75689305 17 1.414519640485e+03 -7.475903115136e+03 2.567447325739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.05D+02 1.23D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.65D+02 2.31D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.10D+00 7.80D-02. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 9.89D-04 1.81D-03. 94 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.13D-07 1.58D-05. 18 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.11D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.61D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 637 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.340 0.173 281.789 -3.615 -2.464 187.621 525.520 0.245 492.741 -0.459 4.651 405.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8237.500S 2017-06-29T00:16:09.000+02:00 -100.65443 -18.79749 -18.79702 -9.97972 -9.96896 -9.96894 -9.95482 -9.95472 -9.92068 -9.91665 -9.91649 -9.91060 -9.91018 -9.90944 -9.90911 -9.90865 -9.90851 -9.90720 -9.90666 -9.90651 -9.90627 -9.90480 -9.90461 -9.90369 -9.13315 -6.95792 -6.94595 -6.94591 -0.97311 -0.97252 -0.80335 -0.77721 -0.77547 -0.74243 -0.69115 -0.68930 -0.68557 -0.68039 -0.67429 -0.67228 -0.64821 -0.63360 -0.59541 -0.55817 -0.55750 -0.54519 -0.53839 -0.53325 -0.50655 -0.48490 -0.48110 -0.46554 -0.44110 -0.43497 -0.43174 -0.41684 -0.41659 -0.41182 -0.40476 -0.40187 -0.39814 -0.38851 -0.38160 -0.37868 -0.37734 -0.37285 -0.36923 -0.35819 -0.34241 -0.33887 -0.33255 -0.32692 -0.32175 -0.31798 -0.30779 -0.30185 -0.29831 -0.28407 -0.28236 -0.28050 -0.27188 -0.24070 -0.23635 -0.23472 -0.22668 -0.22322 -0.21530 -0.19485 -0.19379 -0.08045 -0.04946 -0.04001 -0.03416 -0.03283 -0.03026 0.00756 0.04027 0.04045 0.08547 0.08701 0.09070 0.09180 0.09316 0.09729 0.10115 0.11125 0.13072 0.13771 0.13871 0.13993 0.14916 0.15108 0.15462 0.15650 0.16002 0.16157 0.16398 0.16464 0.16530 0.16837 0.18021 0.18924 0.19544 0.20026 0.20104 0.20984 0.21040 0.22119 0.22769 0.22814 0.23027 0.24544 0.25446 0.25702 0.26551 0.26931 0.28198 0.28382 0.28582 0.28964 0.29421 0.29698 0.30063 0.30254 0.31448 0.31769 0.33272 0.33367 0.33940 0.34139 0.34778 0.35249 0.35453 0.35738 0.36706 0.36914 0.37690 0.38247 0.38640 0.38924 0.39159 0.39276 0.39692 0.40220 0.40884 0.41609 0.41784 0.42434 0.42948 0.43254 0.43768 0.44049 0.44542 0.44673 0.45588 0.46450 0.47039 0.48377 0.48749 0.50966 0.51399 0.51780 0.53265 0.54271 0.54365 0.57298 0.58424 0.58849 0.59706 0.60715 0.61073 0.62025 0.62393 0.64309 0.64714 0.65419 0.66772 0.66955 0.67147 0.67193 0.68204 0.71274 0.72311 0.72912 0.73943 0.75636 0.76211 0.77554 0.78868 0.79078 0.79731 0.84241 0.85449 0.85985 0.86954 0.87310 0.90348 0.91025 0.91944 0.92478 0.93076 0.94915 0.96347 0.97289 0.98005 1.00002 1.00875 1.02366 1.03863 1.04582 1.04689 1.05031 1.05772 1.06870 1.07510 1.09289 1.10867 1.11910 1.12527 1.14341 1.16213 1.17468 1.18862 1.20747 1.22055 1.23340 1.25843 1.27484 1.30214 1.31152 1.38258 1.40795 1.41849 1.49760 1.51099 1.51799 1.78713 1.79861 5.98649 5.98851 5.98996 8.75076 22.26929 22.37597 22.38714 22.50801 22.50848 22.53952 22.55794 22.56838 22.57390 22.57824 22.58388 22.63358 22.66890 22.66920 22.68512 22.71422 22.72874 22.74773 22.78076 22.78662 22.78796 41.55545 41.55836 217.62880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.114487 -0.261856 -0.263372 -0.439208 0.417424 0.416173 0.409094 -0.320532 -0.355975 -0.382900 -0.349119 -0.386363 -0.348879 -0.374337 -0.375584 -0.379856 -0.378986 0.317991 0.316895 -0.242793 -0.244747 -0.240736 -0.537792 -0.537452 0.275527 0.261720 0.257603 0.272722 0.261216 0.272755 0.253036 0.251605 0.240883 0.242508 0.227565 0.228538 0.228834 0.221463 0.223065 0.246797 0.224235 0.220785 0.246537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O C C C C C C C C C C C C C C C C C C C C C -0.114487 -0.261856 -0.263372 -0.439208 0.417424 0.416173 0.409094 -0.045006 -0.094255 -0.125296 -0.076398 -0.125147 -0.076124 -0.121301 -0.123979 -0.138972 -0.136478 0.317991 0.316895 -0.015228 -0.016209 -0.011902 0.153534 0.154106 0.00000 -1.59771283e-01 -1.33658954e+00 -1.03088212e+00 2.99340491e+02 1.72797852e-01 2.81789341e+02 -3.61529304e+00 -2.46428581e+00 1.87621408e+02 -6.8614 -0.0388 -0.0136 -0.0031 1.2403 7.2750 24.1276 26.8810 37.1567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7241 26.8723 37.1541 41.2144 61.6641 73.4386 99.9070 102.7722 132.8851 143.9965 163.7659 183.2333 197.9804 211.5452 232.2585 242.0632 243.8801 251.1348 271.8364 317.2894 320.2201 352.9934 372.3222 402.7504 410.6366 417.8431 433.3767 468.9389 492.0017 516.8028 527.7548 566.4256 572.6658 613.9328 622.0980 628.1283 645.1394 685.0913 703.5982 732.9837 739.5346 760.6158 776.0075 785.3566 812.9943 816.8572 834.0649 842.5698 856.0140 896.0240 902.8367 937.4143 946.7094 954.6471 966.8208 973.2646 982.1794 986.7217 987.4776 989.9868 997.0608 1003.2186 1004.9966 1030.2129 1087.5120 1112.6366 1112.7523 1117.9562 1119.3873 1146.7574 1157.3673 1158.3134 1173.1741 1178.2667 1184.2295 1196.1733 1231.0100 1233.2646 1236.2141 1240.9990 1301.0381 1305.6303 1321.1248 1362.9033 1371.6253 1378.7860 1418.9985 1421.5786 1432.7680 1436.7076 1436.8103 1467.1791 1467.6185 1472.4515 1473.7149 1478.8193 1496.1425 1497.3370 1572.8162 1577.1559 1585.7606 1607.0783 1617.1200 1617.9082 2960.8496 2961.6888 3049.0319 3050.3837 3125.3688 3126.2051 3126.9620 3136.2777 3145.8640 3148.5689 3148.7984 3150.4242 3151.0112 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