Gaussian 09 GINC-KIMIK2029 CBGUSER 000221537 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.2447609999998 0 1 AuxInfo=1/0/N:21,22,16,17,19,18,20,10,11,12,14,13,15,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,22.1/rA:39S1P4NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14662.inp" -scrdir="/scratch/" chk=000221537.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221537 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 32 31 14 14 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 31.9720718 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 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 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 1 2 2 2 3 3 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 17 17 18 18 19 19 20 20 21 22 2 3 4 5 6 23 7 24 8 9 12 14 13 15 10 25 11 26 16 27 16 28 17 29 18 30 19 31 20 32 33 21 34 22 35 21 36 22 37 38 39 1.9321 1.7712 1.7607 1.8355 1.4415 1.0454 1.43 1.0434 1.396 1.3962 1.4094 1.4075 1.4114 1.4082 1.3996 1.0946 1.4002 1.0963 1.3991 1.0885 1.3985 1.0889 1.3953 1.0872 1.3944 1.0873 1.3965 1.0887 1.3964 1.0885 1.0902 1.3985 1.0897 1.3991 1.0901 1.3983 1.0901 1.3979 1.0902 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 12 4 4 13 5 5 10 5 5 11 8 8 16 9 9 16 6 6 17 7 7 18 6 6 19 7 7 20 10 10 11 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 6 23 23 7 24 24 8 9 9 12 14 14 13 15 15 10 25 25 11 26 26 16 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 11 33 33 21 34 34 22 35 35 21 36 36 22 37 37 19 38 38 20 39 39 116.3686 107.7302 115.2854 102.0343 105.5514 108.9185 115.555 113.5606 111.999 121.692 115.0844 113.9779 120.8846 117.825 121.2903 119.1891 120.4916 120.1505 118.8727 120.997 120.0211 119.2184 121.7645 119.0159 119.1551 122.0772 118.765 120.0324 119.9354 120.0321 120.0736 119.8536 120.0725 119.6371 120.5539 119.8049 119.6538 120.4603 119.8858 119.2647 121.4727 119.2614 119.3251 121.3538 119.303 120.2279 119.8775 119.8945 120.4437 119.6202 119.9347 120.5107 119.6145 119.8744 120.8128 119.3704 119.8168 120.8487 119.3756 119.7744 119.6892 120.1553 120.1546 119.636 120.1574 120.2062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 23 23 2 2 24 24 2 2 9 9 2 2 8 8 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 5 5 25 25 5 5 26 26 8 8 27 27 9 9 28 28 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 6 23 6 23 6 23 7 24 7 24 7 24 8 9 8 9 8 9 12 14 12 14 13 15 13 15 10 25 10 25 11 26 11 26 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 16 27 16 27 16 28 16 28 11 33 11 33 10 33 10 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 19 38 19 38 20 39 20 39 17 38 17 38 18 39 18 39 42.2816 -89.1312 159.2318 27.819 -86.9753 141.6119 -154.8574 -10.1359 82.1228 -133.1557 -29.1522 115.5692 -154.277 25.7925 -24.3858 155.6836 84.5288 -95.4017 -123.9745 60.7391 8.1723 -167.1141 129.9221 -53.8765 -15.1543 161.0471 -179.489 0.9307 0.4391 -179.1411 179.4082 -1.1992 -0.5221 178.8705 -175.2808 5.4592 0.022 -179.238 175.6064 -3.9762 0.3654 -179.2172 176.5489 -3.488 0.3095 -179.7274 -176.8423 1.6034 -0.6841 177.7615 -0.0432 179.8989 179.5487 -0.5092 0.2096 -179.9775 -179.2033 0.6096 -0.2612 179.8604 179.7968 -0.0816 0.177 -179.9446 -179.6354 0.243 -0.2816 -179.8548 178.984 -0.5892 0.3119 -179.919 -179.6514 0.1178 -0.501 179.5509 179.091 -0.8572 0.4465 -179.9708 -178.0313 1.5513 0.1504 -179.5292 179.7223 0.0426 -0.5518 179.6557 179.6797 -0.1128 0.2461 179.9258 -179.806 -0.1263 0.1684 179.9608 -179.4125 0.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 13347 LenP2D= 41175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.54D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00194 0.00477 0.01108 0.01343 0.01392 0.01498 0.01685 0.01904 0.02004 0.02008 0.02022 0.02047 0.02054 0.02080 0.02092 0.02095 0.02100 0.02101 0.02106 0.02110 0.02110 0.02112 0.02118 0.02123 0.02126 0.02127 0.02132 0.02136 0.02145 0.02178 0.02268 0.02372 0.02547 0.07336 0.09298 0.10433 0.14121 0.15485 0.15936 0.15962 0.15993 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16006 0.16016 0.16022 0.16043 0.16330 0.16820 0.19412 0.21715 0.21983 0.21995 0.21998 0.22009 0.22049 0.22198 0.22428 0.23471 0.23543 0.23892 0.24298 0.25223 0.26578 0.27010 0.27791 0.28325 0.30441 0.34104 0.34369 0.34789 0.34795 0.34805 0.34821 0.34861 0.34952 0.34992 0.35056 0.35135 0.35145 0.35156 0.35200 0.35419 0.40309 0.40728 0.40902 0.41131 0.41470 0.41600 0.41692 0.41814 0.42046 0.42607 0.44632 0.45131 0.45225 0.45425 0.45806 0.45908 0.45991 0.46161 0.46241 0.46388 0.46496 0.52838 RFO step: Lambda=-3.87061396D-08. 1 2 3 0.00206589 0.00000169 0.00000000 0.00000092 0.00000029 0.00000029 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 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 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 3.94529 3.33053 3.33170 3.52123 2.68518 1.93650 2.68203 1.93746 2.67227 2.67441 2.68791 2.68515 2.69081 2.68571 2.66911 2.06843 2.66745 2.07120 2.67144 2.06963 2.67413 2.06967 2.66440 2.07386 2.66302 2.07335 2.66663 2.06901 2.66744 2.06617 2.07054 2.67338 2.07104 2.67386 2.07094 2.67162 2.07076 2.67052 2.07119 2.06900 2.06873 2.08952 1.87491 1.98183 1.73219 1.83395 1.93492 2.21926 1.97729 2.02919 2.30024 1.92796 2.03613 2.12894 2.04849 2.10573 2.06876 2.13169 2.08271 2.06090 2.14521 2.07683 2.08520 2.09821 2.09953 2.08644 2.08576 2.11071 2.09770 2.08774 2.09774 2.09611 2.09002 2.09702 2.09844 2.08982 2.09492 2.10146 2.08783 2.09389 2.09070 2.10208 2.08999 2.09410 2.09934 2.08971 2.09502 2.09393 2.09420 2.10408 2.08263 2.09647 2.10523 2.08160 2.09634 2.11188 2.07710 2.09413 2.11259 2.07745 2.09313 2.07844 2.10210 2.10261 2.07609 2.10289 2.10420 1.03459 -1.73245 3.06354 0.29650 -1.21811 2.29803 -2.94812 -0.02613 1.14853 -2.21266 -0.77354 2.14846 -2.51588 0.61842 -0.20070 2.93360 1.65470 -1.49419 -3.07277 0.07708 -0.31528 2.83457 2.86033 -0.30559 -0.05086 3.06641 -3.14005 0.02504 0.00907 -3.10903 3.13010 -0.03622 -0.01868 3.09818 -3.12167 0.01509 0.01191 -3.13452 3.11621 -0.05657 -0.01707 3.09334 3.11180 -0.02991 -0.00645 3.13502 -3.12065 0.01240 -0.00359 3.12947 0.00630 -3.13210 3.12438 -0.01402 0.01293 -3.13738 -3.10357 0.02930 -0.01196 3.13892 3.12643 -0.00588 0.00226 3.13456 -3.13058 0.00173 0.00089 -3.14059 -3.13585 0.00585 0.01125 -3.13713 -3.13023 0.00458 0.00962 3.13770 -3.10100 0.02708 0.00906 -3.13859 -3.12405 0.01149 -0.00846 -3.14119 3.13303 0.00029 -0.00581 3.13660 -3.14056 0.00185 0.00319 3.13592 -3.12476 0.00797 -0.00435 3.13641 -3.13984 0.00093 -0.00004 0.00001 0.00000 -0.00001 -0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00005 0.00004 0.00004 -0.00022 0.00003 -0.00012 -0.00001 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00031 0.00002 -0.00013 0.00015 -0.00036 0.00029 -0.00017 0.00003 0.00003 0.00012 0.00005 -0.00003 0.00001 0.00002 0.00007 -0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00005 -0.00002 0.00005 -0.00003 0.00000 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0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00011 -0.00045 -0.00008 -0.00042 -0.00012 -0.00047 -0.00022 0.00043 -0.00015 0.00050 -0.00020 0.00046 0.00032 0.00018 0.00024 0.00010 0.00033 0.00019 0.00055 0.00039 0.00088 0.00073 0.00055 0.00079 -0.00014 0.00010 0.00002 0.00003 0.00017 0.00018 -0.00005 0.00007 -0.00018 -0.00007 -0.00015 -0.00002 0.00000 0.00013 -0.00001 0.00012 -0.00016 -0.00004 0.00014 0.00017 -0.00009 -0.00006 -0.00020 -0.00007 0.00004 0.00017 -0.00007 -0.00001 -0.00008 -0.00002 0.00011 0.00005 -0.00001 -0.00007 -0.00001 0.00004 -0.00007 -0.00002 -0.00001 -0.00006 0.00004 0.00000 0.00030 -0.00003 0.00017 -0.00016 0.00007 0.00002 0.00004 -0.00001 0.00003 0.00011 -0.00009 -0.00001 0.00004 0.00002 -0.00010 -0.00012 -0.00043 -0.00021 -0.00009 0.00012 0.00000 -0.00003 0.00005 0.00002 0.00026 0.00005 0.00018 -0.00003 -0.00006 -0.00002 -0.00004 -0.00001 -0.00035 0.00009 0.00001 -0.00001 -0.00027 0.00001 -0.00008 -0.00002 -0.00003 0.00001 0.00003 0.00005 0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00018 0.00032 0.00008 -0.00002 0.00017 -0.00044 0.00032 -0.00017 0.00012 0.00011 0.00018 0.00002 -0.00007 0.00003 0.00004 0.00010 -0.00005 -0.00005 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00137 -0.00221 -0.00107 -0.00191 -0.00151 -0.00234 -0.00073 0.00108 -0.00065 0.00116 -0.00070 0.00111 0.00183 0.00167 0.00180 0.00164 0.00168 0.00152 0.00192 0.00176 0.00273 0.00256 0.00201 0.00215 0.00009 0.00023 -0.00005 -0.00014 0.00012 0.00003 0.00000 0.00008 -0.00016 -0.00008 -0.00007 0.00005 0.00009 0.00021 0.00013 0.00031 -0.00004 0.00014 0.00008 0.00008 -0.00006 -0.00006 -0.00009 0.00010 0.00005 0.00024 -0.00003 -0.00001 0.00006 0.00008 0.00011 0.00009 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00009 -0.00012 -0.00022 0.00001 0.00001 0.00001 0.00001 -0.00011 0.00000 -0.00028 -0.00017 0.00000 0.00004 -0.00019 -0.00015 -0.00015 -0.00001 -0.00005 0.00009 0.00005 0.00001 0.00004 0.00001 0.00020 0.00006 0.00009 -0.00005 -0.00005 -0.00002 -0.00009 -0.00006 3.94494 3.33062 3.33171 3.52122 2.68491 1.93652 2.68195 1.93744 2.67224 2.67442 2.68793 2.68520 2.69084 2.68576 2.66913 2.06845 2.66744 2.07120 2.67142 2.06962 2.67414 2.06967 2.66438 2.07386 2.66301 2.07335 2.66660 2.06902 2.66742 2.06616 2.07054 2.67338 2.07104 2.67385 2.07094 2.67162 2.07076 2.67052 2.07119 2.06900 2.06872 2.08935 1.87523 1.98191 1.73217 1.83412 1.93448 2.21958 1.97712 2.02931 2.30035 1.92814 2.03615 2.12887 2.04852 2.10577 2.06887 2.13163 2.08265 2.06089 2.14527 2.07678 2.08519 2.09819 2.09956 2.08641 2.08581 2.11070 2.09769 2.08774 2.09775 2.09612 2.09003 2.09701 2.09844 2.08981 2.09493 2.10149 2.08781 2.09388 2.09073 2.10206 2.08998 2.09411 2.09935 2.08970 2.09503 2.09393 2.09419 2.10412 2.08261 2.09646 2.10524 2.08158 2.09635 2.11188 2.07709 2.09414 2.11262 2.07744 2.09312 2.07842 2.10211 2.10262 2.07607 2.10291 2.10420 1.03322 -1.73466 3.06247 0.29459 -1.21962 2.29569 -2.94886 -0.02505 1.14787 -2.21151 -0.77424 2.14957 -2.51405 0.62009 -0.19890 2.93524 1.65638 -1.49267 -3.07084 0.07884 -0.31255 2.83713 2.86234 -0.30344 -0.05077 3.06664 -3.14010 0.02489 0.00918 -3.10900 3.13010 -0.03614 -0.01884 3.09811 -3.12174 0.01514 0.01200 -3.13431 3.11634 -0.05627 -0.01710 3.09347 3.11187 -0.02984 -0.00651 3.13497 -3.12074 0.01251 -0.00354 3.12971 0.00628 -3.13211 3.12445 -0.01395 0.01304 -3.13730 -3.10354 0.02931 -0.01198 3.13890 3.12639 -0.00591 0.00224 3.13454 -3.13058 0.00173 0.00090 -3.14069 -3.13597 0.00564 0.01126 -3.13711 -3.13022 0.00459 0.00952 3.13770 -3.10128 0.02691 0.00906 -3.13855 -3.12423 0.01134 -0.00861 -3.14121 3.13298 0.00038 -0.00577 3.13662 -3.14052 0.00186 0.00338 3.13598 -3.12467 0.00793 -0.00441 3.13640 -3.13993 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.007956 0.002066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.888589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 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 17 17 18 18 19 19 20 20 21 22 2 3 4 5 6 23 7 24 8 9 12 14 13 15 10 25 11 26 16 27 16 28 17 29 18 30 19 31 20 32 33 21 34 22 35 21 36 22 37 38 39 2.0878 1.7624 1.7631 1.8634 1.4209 1.0248 1.4193 1.0253 1.4141 1.4152 1.4224 1.4209 1.4239 1.4212 1.4124 1.0946 1.4116 1.096 1.4137 1.0952 1.4151 1.0952 1.4099 1.0974 1.4092 1.0972 1.4111 1.0949 1.4115 1.0934 1.0957 1.4147 1.0959 1.4149 1.0959 1.4138 1.0958 1.4132 1.096 1.0949 1.0947 -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 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 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 12 4 4 13 5 5 10 5 5 11 8 8 16 9 9 16 6 6 17 7 7 18 6 6 19 7 7 20 10 10 11 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 6 23 23 7 24 24 8 9 9 12 14 14 13 15 15 10 25 25 11 26 26 16 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 11 33 33 21 34 34 22 35 35 21 36 36 22 37 37 19 38 38 20 39 39 119.7209 107.4246 113.5503 99.2471 105.0774 110.8626 127.1542 113.2905 116.2642 131.7939 110.4638 116.6617 121.9795 117.3698 120.6494 118.5314 122.1366 119.3303 118.0809 122.9114 118.9934 119.4734 120.2188 120.294 119.5442 119.5053 120.935 120.1895 119.6185 120.1918 120.0985 119.7491 120.1505 120.2316 119.7377 120.0302 120.4051 119.624 119.9709 119.7881 120.4401 119.7477 119.9832 120.2832 119.7318 120.0356 119.9736 119.9887 120.555 119.3258 120.1192 120.6208 119.2667 120.1114 121.0017 119.0088 119.9849 121.0425 119.0291 119.9275 119.0861 120.4415 120.4704 118.9512 120.4868 120.562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 23 23 2 2 24 24 2 2 9 9 2 2 8 8 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 5 5 25 25 5 5 26 26 8 8 27 27 9 9 28 28 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 6 23 6 23 6 23 7 24 7 24 7 24 8 9 8 9 8 9 12 14 12 14 13 15 13 15 10 25 10 25 11 26 11 26 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 16 27 16 27 16 28 16 28 11 33 11 33 10 33 10 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 19 38 19 38 20 39 20 39 17 38 17 38 18 39 18 59.2776 -99.2623 175.528 16.988 -69.7926 131.6675 -168.9151 -1.4972 65.8058 -126.7763 -44.3203 123.0976 -144.1494 35.4329 -11.4991 168.0832 94.8071 -85.6106 -176.0567 4.4163 -18.064 162.409 163.8846 -17.5088 -2.914 175.6925 -179.9116 1.4344 0.5195 -178.1344 179.3415 -2.0753 -1.0703 177.5129 -178.8583 0.8645 0.6823 -179.595 178.5455 -3.2415 -0.9778 177.2351 178.2928 -1.7138 -0.3698 179.6237 -178.8003 0.7107 -0.2058 179.3052 0.3611 -179.4563 179.014 -0.8034 0.7411 -179.7587 -177.8213 1.6788 -0.6851 179.8468 179.1312 -0.3369 0.1293 179.5972 -179.3689 0.0991 0.0512 -179.9428 -179.6708 0.3353 0.6446 -179.744 -179.3488 0.2625 0.5514 179.7771 -177.6741 1.5516 0.519 -179.8279 -178.9947 0.6584 -0.4847 -179.9772 179.5092 0.0167 -0.333 179.7142 -179.941 0.1062 0.1827 179.675 -179.0355 0.4568 -0.2495 179.7033 -179.8995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.2447609999998 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74106 1.22733 0.97744 1.00977 1.06202 0.92923 1.80107 1.80304 1.79314 0.21109 0.21073 0.21208 0.72606 0.75172 0.63282 0.74526 0.81315 0.51527 0.74222 1.22732 0.95445 1.02536 0.96977 0.63241 1.82965 1.83244 1.83134 0.16551 0.16425 0.16350 0.56263 0.60423 0.60539 0.41561 0.46079 0.42513 1.15935 0.83090 0.81474 0.89818 0.96494 1.07664 1.01373 0.22653 0.38397 0.34593 1.15928 0.83100 0.80836 0.87862 0.95476 1.05701 1.06413 0.22509 0.38602 0.34342 1.17431 0.81391 0.73656 0.55591 0.81865 0.87669 0.94120 0.22406 -0.05172 -0.16327 1.17441 0.81404 0.76692 0.31157 0.80967 0.93862 0.81637 -0.14215 -0.19006 0.19860 1.17441 0.81404 0.76724 0.31959 0.86035 0.80862 0.89991 -0.13690 0.14563 -0.13087 1.17437 0.81396 0.75832 0.52450 0.75380 0.92392 0.94621 0.19510 -0.02915 0.18566 1.17438 0.81399 0.75520 0.55127 0.74963 0.92090 0.94746 0.20560 0.04264 0.17809 1.17438 0.81410 0.75558 0.52025 0.76275 0.91992 0.94034 0.23062 0.03375 0.09243 1.17439 0.81411 0.75672 0.51567 0.76202 0.91641 0.94205 0.22931 0.01551 0.09214 1.17434 0.81409 0.75134 0.52841 0.92177 0.91314 0.80307 0.11461 0.15634 0.24667 1.17433 0.81408 0.75015 0.53319 0.91020 0.81235 0.91651 0.07739 0.25330 0.18814 1.17433 0.81406 0.75414 0.51078 0.93374 0.90958 0.79741 0.06926 0.11370 0.22988 1.17432 0.81404 0.75252 0.50626 0.94169 0.81268 0.88839 0.16660 0.22570 0.07009 1.17441 0.81411 0.75854 0.52833 0.75089 0.94102 0.92151 0.23150 0.14707 -0.03600 1.17440 0.81413 0.75805 0.50078 0.92287 0.92549 0.77070 0.02273 0.07849 0.23093 1.17440 0.81413 0.75792 0.50675 0.93382 0.77788 0.90669 0.11223 0.19531 0.01782 1.17439 0.81411 0.75643 0.51590 0.92069 0.93052 0.76762 0.00153 0.12484 0.22646 1.17439 0.81411 0.75634 0.51403 0.91620 0.77980 0.92325 -0.05674 0.23015 0.16827 1.17437 0.81418 0.75415 0.51327 0.93962 0.90485 0.78298 0.15171 -0.00832 0.22560 1.17436 0.81418 0.75341 0.51517 0.92864 0.79679 0.90343 0.10247 0.22479 0.04708 0.48177 0.19477 0.47797 0.19186 0.51289 0.21246 0.50937 0.21079 0.51863 0.24075 0.51808 0.24340 0.51900 0.25182 0.51873 0.24782 0.51686 0.22708 0.51780 0.20810 0.51798 0.24536 0.51895 0.25306 0.51878 0.25193 0.51899 0.25294 0.51923 0.25144 0.51962 0.24844 0.51955 0.24774 2.2157 2.0495 -1.8170 3.5230 -135.9522 -132.2313 -142.9647 0.0603 8.2322 5.2523 1.0972 4.8181 -5.9153 0.0603 8.2322 5.2523 42.5579 95.2261 -67.0806 5.5147 16.3671 -36.3448 56.8343 41.2853 -22.6605 -31.0143 -5898.5567 -2209.2474 -1617.8208 -220.5385 34.8804 -145.7728 -77.9461 -97.4506 -104.8932 -1508.2006 -1396.2467 -632.7711 -58.1463 63.1780 -80.8708 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 0 307.2447609999998 AuxInfo=1/0/N:21,22,16,17,19,18,20,10,11,12,14,13,15,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,22.1/rA:39S1P4NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.087757 0.000000 3.333673 1.762439 0.000000 3.109915 1.763060 2.685743 0.000000 3.307498 1.863356 2.878681 2.986701 0.000000 3.979444 2.854867 1.420935 4.083260 3.571435 0.000000 4.510069 2.908262 3.404390 1.419271 3.590134 4.797068 0.000000 4.549867 2.874518 3.124687 3.870765 1.414107 3.510221 4.106220 0.000000 3.540178 2.810641 4.182869 3.721301 1.415238 4.847717 4.354941 2.458261 0.000000 5.664556 4.181141 4.525909 5.094172 2.441333 4.764131 5.182425 1.412431 2.830561 0.000000 4.895829 4.137471 5.310086 4.977787 2.442432 5.820139 5.374569 2.832270 1.411553 2.450212 0.000000 5.269610 4.129514 2.443961 5.061036 4.855080 1.422378 5.556526 4.553466 6.189401 5.720365 7.090549 0.000000 5.407802 4.139578 4.750969 2.438122 4.823366 6.158894 1.423917 5.411028 5.341492 6.362912 6.296237 6.860344 0.000000 3.877905 3.249026 2.487184 4.839947 3.565737 1.420921 5.721027 3.560693 4.597612 4.597200 5.443226 2.454019 7.095099 0.000000 5.333775 3.390158 3.375619 2.495219 3.609854 4.583263 1.421216 3.603583 4.592238 4.575823 5.380134 5.150381 2.451367 5.582258 0.000000 5.809934 4.681530 5.449989 5.552745 2.819102 5.786903 5.729953 2.449806 2.449156 1.413667 1.415086 6.892193 6.754039 5.444593 5.373208 0.000000 6.226635 5.309134 3.739635 6.407911 5.842016 2.455725 6.939358 5.412383 7.105832 6.398527 7.882595 1.409941 8.260716 2.828420 6.473525 7.575171 0.000000 6.776207 5.350488 5.755697 3.735891 5.797031 7.109749 2.458562 6.138475 6.327709 6.934559 7.093104 7.655589 1.409208 8.125064 2.826154 7.370898 9.039591 0.000000 5.111367 4.659887 3.765033 6.234806 4.827338 2.450002 7.069186 4.608281 5.778772 5.418288 6.447236 2.818821 8.454310 1.411119 6.817004 6.290448 2.438155 9.436415 0.000000 6.716975 4.796303 4.694243 3.771544 4.835286 5.809871 2.453042 4.629354 5.706108 5.345303 6.290252 6.184735 2.816911 6.853392 1.411547 6.129543 7.457184 2.436183 8.013807 0.000000 6.173032 5.536795 4.265563 6.918408 5.840623 2.845306 7.607998 5.443708 6.940341 6.271639 7.609158 2.453019 8.980923 2.458670 7.213059 7.314809 1.414694 9.856501 1.413759 8.291541 0.000000 7.352537 5.632009 5.746235 4.268759 5.813718 6.974400 2.850627 5.820271 6.495541 6.498764 7.099042 7.374443 2.453404 8.033530 2.459033 7.100115 8.694973 1.414945 9.254589 1.413180 9.561594 0.000000 3.870382 2.363160 1.024754 2.605426 3.661915 2.087550 3.108994 3.882787 4.946659 5.276491 6.098626 2.596994 4.340333 3.364282 3.107502 6.236270 3.996850 5.272827 4.527971 4.325398 4.793159 5.280786 0.000000 2.934174 2.328834 3.425211 1.025260 3.679376 4.766477 2.090783 4.741211 4.150196 5.923637 5.459626 5.761572 2.572746 5.433682 3.387315 6.224399 7.086895 3.977205 6.824574 4.542486 7.557085 4.791886 3.304543 0.000000 4.863630 3.019499 2.627842 3.942284 2.180790 2.864976 4.076296 1.094569 3.449063 2.180084 3.926675 3.678383 5.452069 3.208789 3.351334 3.442923 4.557056 6.108069 4.183253 4.346736 4.777926 5.657849 3.289282 4.897728 0.000000 3.015818 2.898078 4.525312 3.671225 2.175334 5.277324 4.506986 3.445176 1.096033 3.926049 2.187327 6.668048 5.328658 5.012483 5.054828 3.448224 7.621303 6.442290 6.232539 6.212610 7.445111 6.837890 5.227162 3.824557 4.345766 0.000000 6.626639 5.047592 5.090644 5.913029 3.433063 5.160180 5.854393 2.173347 3.925700 1.095199 3.443768 5.898791 7.036146 5.034636 5.024335 2.180626 6.437954 7.458530 5.654941 5.605916 6.331712 6.832198 5.782304 6.806929 2.505889 5.021033 0.000000 5.433136 4.984133 6.294491 5.734087 3.434991 6.818537 6.153189 3.927483 2.173985 3.443304 1.095221 8.122993 6.927255 6.360588 6.280518 2.181481 8.894236 7.716587 7.327453 7.135850 8.549360 7.818935 7.074394 6.079037 5.021854 2.518612 4.350015 0.000000 5.720796 4.421588 2.661936 4.976732 5.290113 2.185431 5.268120 4.984101 6.673430 6.191352 7.614245 1.097438 6.471347 3.448734 4.802991 7.409096 2.177393 7.146592 3.916257 5.696116 3.446059 6.820555 2.386399 5.683932 4.035478 7.139160 6.339409 8.664956 0.000000 5.232863 4.377882 5.207552 2.651384 5.245122 6.626478 2.185363 6.052104 5.588805 7.028532 6.627610 7.407224 1.097170 7.483279 3.446137 7.280419 8.805770 2.175875 8.869038 3.914057 9.469548 3.445617 4.820243 2.339034 6.184709 5.356615 7.798931 7.147213 7.065863 0.000000 3.173427 2.845992 2.744416 4.583638 2.984610 2.189555 5.592224 3.287277 3.776985 4.255800 4.649989 3.450896 6.924356 1.094874 5.621011 4.853833 3.922707 8.035774 2.173294 6.951011 3.445307 8.060252 3.725527 5.086202 3.285502 4.098185 4.880474 5.484435 4.360254 7.220435 0.000000 5.111722 3.040075 2.702454 2.754878 3.077551 3.726405 2.186894 2.792412 4.267341 3.849573 5.015143 4.286157 3.447408 4.693520 1.093369 4.843512 5.545532 3.919389 5.860263 2.172264 6.233879 3.444155 2.631130 3.764080 2.338329 4.884647 4.224538 6.015102 4.056736 4.357066 4.819816 0.000000 6.849321 5.777105 6.504853 6.606123 3.914786 6.769915 6.698900 3.441641 3.441223 2.178687 2.180126 7.815815 7.654935 6.364602 6.270424 1.095684 8.408506 8.165722 7.083416 6.883150 8.082405 7.820542 7.285760 7.268550 4.347330 4.354786 2.511851 2.512843 8.344907 8.198009 5.791402 5.760661 0.000000 7.225305 6.266280 4.610982 7.218668 6.834323 3.444216 7.638075 6.327233 8.133406 7.276165 8.890482 2.168561 8.908198 3.924324 7.092213 8.512478 1.095947 9.590146 3.435103 7.948594 2.181392 9.169782 4.691972 7.902002 5.396564 8.667440 7.213076 9.919499 2.495941 9.489662 5.018529 6.195487 9.314107 0.000000 7.541719 6.285293 6.767875 4.604053 6.770395 8.139452 3.446125 7.178996 7.185526 7.931745 7.928190 8.677994 2.167218 9.152318 3.922008 8.275739 10.070183 1.095894 10.477916 3.433449 10.903771 2.181490 6.252400 4.661224 7.190951 7.204914 8.469320 8.461112 8.136539 2.493077 9.032345 5.015256 9.032516 10.601785 0.000000 5.445399 5.267062 4.648711 6.944430 5.239123 3.437559 7.849590 5.071799 5.976279 5.689123 6.514463 3.914546 9.228208 2.166051 7.647588 6.386314 3.434180 10.251427 1.095799 8.865408 2.178986 10.102319 5.485600 7.479524 4.831932 6.392189 5.935652 7.290876 5.011983 9.595383 2.485924 6.695566 7.088791 4.345845 11.286496 0.000000 7.448742 5.431257 5.102526 4.657151 5.256432 6.026226 3.440217 4.752078 6.190980 5.304467 6.613268 6.245774 3.912910 7.058308 2.166843 6.215944 7.406884 3.432628 8.095665 1.096028 8.261938 2.178036 4.783475 5.507462 4.345974 6.838623 5.347114 7.500404 5.742971 5.010055 7.254037 2.485684 6.870668 7.813735 4.344759 8.953459 0.000000 7.139827 6.604926 5.360382 8.011171 6.829286 3.940174 8.695762 6.372398 7.871693 7.074321 8.452594 3.445718 10.070508 3.450139 8.263544 8.094163 2.183949 10.927276 2.183414 9.302747 1.094870 10.593050 5.869855 8.640168 5.724502 8.387025 7.041663 9.360839 4.350807 10.563907 4.347227 7.265801 8.782468 2.519369 11.977960 2.516628 9.213040 0.000000 8.445590 6.705877 6.749820 5.363379 6.792994 7.924184 3.945349 6.687402 7.445140 7.242249 7.935675 8.228858 3.445964 9.003325 3.450924 7.840723 9.510190 2.184536 10.180900 2.183745 10.421388 1.094723 6.260646 5.867143 6.498671 7.825152 7.466679 8.625192 7.617837 4.350037 9.067378 4.346702 8.469297 9.913090 2.520137 11.040403 2.516637 11.426454 0.000000 0.2944169 0.1737688 0.1538986 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= 254 256 257 257 257 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 13276 LenP2D= 40637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.61D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 260 260 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1543.23114866745 -1543.33299984456 -0.101851177109 -1543.56214445795 -0.229144613390 -1542.70144536482 0.860699093123 -1543.54969734208 -0.848251977259 -1543.65392236113 -0.104225019043 -1543.65454578472 -0.000623423592 -1543.65462753536 -0.000081750646 -1543.65463528114 -0.000007745777 -1543.65463739777 -0.000002116631 -1543.65478746359 -0.000150065820 -1543.65478827998 -0.000000816392 -1543.65478815411 0.000000125877 -1543.65478832487 -0.000000170765 -1543.65478833044 -0.000000005564 -1543.65478833082 -0.000000000390 -1543.65478833090 -0.000000000077 -1543.65478833084 0.000000000062 -1543.65478833 18 1.538313691873e+03 -7.632649710386e+03 2.547297548752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.71738381e-01 8.06338961e-01 -7.14856130e-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 16 15 7 7 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 -0.037567984 -0.023152660 0.062504076 0.028308535 0.007451329 -0.036599056 -0.003858178 -0.011703340 -0.006256008 0.016080098 -0.000052520 -0.001269009 -0.002388663 -0.012509922 -0.002875504 0.012743194 -0.001060764 -0.012215919 -0.005719538 -0.013256664 0.005568512 0.000831822 0.003068002 -0.014587919 0.001597107 0.002196837 0.014917336 0.000875188 0.004195474 -0.006950669 0.000442919 0.002721009 0.008042776 0.003796675 -0.000400005 0.000896386 -0.002602349 -0.001075855 0.001367783 0.002432838 0.003691360 0.002509186 -0.003014865 0.000023046 -0.002373692 0.002700565 0.011800284 -0.000797865 -0.007129693 -0.007649995 -0.003497027 0.010754766 -0.000119268 0.004157180 -0.003851896 0.008725446 0.003584552 -0.001168921 0.004849511 -0.009230287 -0.010532797 0.001014551 -0.000880211 0.008907661 0.003629208 -0.005008630 0.000376138 0.011184295 0.008424120 -0.010333535 0.009114574 -0.009235259 -0.001934745 -0.002341052 0.002692286 -0.001327673 -0.003851931 -0.002885224 0.000405475 0.002035205 -0.004022604 0.000318865 0.001934680 0.003884814 0.003836038 -0.005285159 -0.000811897 -0.000955446 -0.002059429 0.006165909 0.003336788 0.001152275 0.000364712 -0.004551118 -0.002007508 0.000269434 0.000679449 0.003890549 0.000084272 -0.002388543 -0.003263982 -0.001142530 0.003560747 -0.000017758 0.001927040 -0.001427143 0.003631622 0.000613664 -0.000379229 0.001090190 -0.003872672 -0.005464395 0.000735063 -0.000713726 0.004611845 0.001673305 -0.002748330 0.062504076 0.009934861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1543.67998773224 -1543.68001839209 -0.000030659849 -1543.68001833231 0.000000059784 -1543.68001850381 -0.000000171499 -1543.68001853608 -0.000000032271 -1543.68001854076 -0.000000004686 -1543.68001854102 -0.000000000256 -1543.68001854104 -0.000000000015 -1543.68001854103 0.000000000004 -1543.68001854 9 1.537236979630e+03 -7.539615154852e+03 2.501102309689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.039804 -76.477219 -14.031362 -14.030161 -9.961527 -9.956995 -9.939826 -9.928242 -9.926504 -9.925796 -9.924017 -9.923628 -9.911652 -9.911123 -9.910525 -9.908018 -9.907842 -9.907479 -9.905749 -9.903765 -9.902610 -9.899904 -7.640470 -6.448550 -5.666918 -5.653551 -5.652487 -4.665426 -4.664941 -4.662937 -0.875788 -0.844726 -0.796290 -0.772866 -0.763156 -0.714249 -0.693949 -0.682862 -0.680897 -0.676425 -0.663613 -0.642647 -0.583291 -0.564330 -0.562199 -0.557147 -0.553737 -0.547188 -0.519940 -0.491958 -0.486465 -0.475558 -0.458929 -0.442494 -0.434103 -0.430495 -0.419040 -0.405529 -0.397431 -0.392447 -0.391413 -0.386491 -0.383688 -0.378438 -0.374304 -0.357930 -0.351206 -0.343943 -0.336090 -0.323593 -0.320613 -0.318128 -0.316329 -0.307207 -0.303195 -0.281872 -0.275332 -0.250385 -0.244676 -0.230378 -0.225896 -0.205947 -0.196499 -0.188561 -0.185918 -0.076370 -0.056241 -0.041991 -0.038698 -0.036473 -0.034851 -0.020114 0.004158 0.026598 0.045346 0.072653 0.078467 0.085455 0.096986 0.100104 0.101471 0.103373 0.112151 0.121423 0.128945 0.129644 0.133014 0.134016 0.137403 0.141383 0.143734 0.152408 0.158200 0.162888 0.181865 0.188213 0.199215 0.208519 0.210411 0.215744 0.220059 0.226934 0.237855 0.243685 0.254046 0.259720 0.270854 0.272215 0.277317 0.281707 0.285861 0.293272 0.298763 0.310671 0.312897 0.316761 0.318499 0.328986 0.332059 0.337624 0.342831 0.348729 0.353146 0.354722 0.359941 0.361575 0.367690 0.372580 0.375542 0.378595 0.382505 0.386070 0.391004 0.394666 0.396331 0.399174 0.401720 0.407436 0.414279 0.417725 0.426314 0.431771 0.433235 0.436628 0.441917 0.445298 0.453523 0.463089 0.468254 0.472215 0.488269 0.497064 0.508148 0.520290 0.533066 0.553022 0.561481 0.574671 0.578084 0.588706 0.597656 0.601798 0.606906 0.615306 0.618244 0.619926 0.627042 0.629808 0.643392 0.648251 0.653690 0.671224 0.673346 0.682176 0.691140 0.700684 0.710382 0.724982 0.745714 0.770440 0.792553 0.810417 0.846183 0.873743 0.883979 0.896080 0.904237 0.907890 0.913938 0.919166 0.929845 0.946315 0.962020 0.967087 0.980821 0.991140 0.999711 1.015625 1.021164 1.030568 1.054053 1.097642 1.121076 1.130206 1.139615 1.141398 1.172871 1.180675 1.187206 1.247111 1.264967 1.282989 1.312871 1.332421 1.375854 1.424465 1.484491 1.502768 1.523092 1.528307 4.705510 4.781134 4.802031 5.164548 5.167734 5.246415 6.409735 7.308435 22.272006 22.287833 22.301739 22.531219 22.536474 22.542019 22.550357 22.555314 22.558181 22.629214 22.631342 22.635723 22.658167 22.672845 22.681019 22.761335 22.770863 22.772839 31.510359 31.538037 166.805432 191.503033 121.096393 106.132702 22.045872 22.045561 15.957791 15.957625 15.954073 15.954641 15.954744 15.956051 15.955639 15.955880 15.956186 15.956017 15.955195 15.956041 15.954740 15.955323 15.956054 15.956274 15.954760 15.956281 18.392890 15.606704 17.448521 17.468820 17.470193 14.672009 14.670434 14.675073 1.849608 1.870874 1.506953 1.552540 1.575405 1.722276 1.614447 1.715745 1.606127 1.603727 1.716659 1.983433 1.842047 1.489461 1.465355 1.569265 1.519716 1.577834 1.627300 1.167166 1.224264 1.202063 1.434359 1.345024 1.401807 1.467184 1.402941 1.352324 1.282970 1.325955 1.224075 1.437304 1.411175 1.223975 1.224070 1.584432 1.076872 1.039887 1.379032 1.431203 1.394875 1.370964 1.474082 1.371713 1.367773 1.284317 1.375709 1.206049 1.139041 1.136210 1.142644 1.546401 1.692827 1.497387 1.643156 1.525470 1.386903 1.380906 2.240815 1.447432 1.551389 2.120971 2.000698 2.198411 1.912367 1.330377 1.375970 1.494825 1.575413 1.545344 1.413114 1.411000 1.688096 1.347155 1.217405 1.214311 1.321079 1.164817 1.178812 1.201675 1.304283 1.311325 1.350691 1.361317 1.411555 1.291898 1.579391 1.656375 1.152402 1.055088 1.073305 1.044024 1.297221 1.242738 1.264982 1.254570 1.289639 1.320761 1.365796 1.454814 1.312685 1.510183 1.446451 1.502093 1.398232 1.748929 1.525350 1.800021 1.481315 1.462248 1.674346 1.789888 1.905003 1.657667 1.651421 1.621032 1.705570 1.499291 1.508361 1.740141 1.630085 1.555425 1.656789 2.093885 1.663542 1.942171 1.691753 1.730113 1.980522 2.034351 2.136420 1.886030 2.155096 1.960005 1.867239 2.286877 1.856762 2.136056 2.002027 1.903543 2.083384 2.202904 2.374097 2.067217 2.062821 2.400820 2.238792 2.258821 2.300471 2.145423 2.578819 2.140470 2.482479 2.286545 2.876135 3.086935 2.743989 2.289164 1.868731 2.046358 2.385582 2.123555 2.404595 2.242452 2.536918 2.594331 2.845046 2.736449 2.660628 2.510725 2.492229 2.658804 2.835102 2.842134 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74111 1.22726 0.97842 1.00971 1.06998 0.91393 1.80193 1.80470 1.78699 0.21165 0.21110 0.21371 0.72573 0.76339 0.54002 0.84041 0.90174 0.45653 0.74224 1.22731 0.95482 1.02588 0.96811 0.63993 1.82759 1.83159 1.83068 0.16667 0.16489 0.16404 0.52512 0.58575 0.58331 0.38555 0.41061 0.42435 1.15918 0.83110 0.79879 0.88881 0.99037 1.07817 1.02998 0.27978 0.39467 0.36738 1.15919 0.83112 0.80122 0.86249 0.97411 1.10604 1.01898 0.29944 0.44026 0.27322 1.17438 0.81396 0.73876 0.57564 0.81704 0.86095 0.92469 0.23500 -0.04179 -0.15426 1.17443 0.81411 0.76876 0.28921 0.81050 0.85715 0.88990 -0.07373 0.04976 -0.10996 1.17444 0.81412 0.76993 0.29433 0.86044 0.82933 0.86664 -0.14853 0.10702 -0.08190 1.17440 0.81402 0.75831 0.53709 0.76125 0.92693 0.91908 0.21710 -0.00673 0.16244 1.17441 0.81401 0.75687 0.55749 0.74850 0.91563 0.93766 0.21162 0.01190 0.18718 1.17441 0.81412 0.75580 0.52969 0.76542 0.91256 0.92755 0.22653 0.01311 0.12070 1.17442 0.81414 0.75700 0.52409 0.76476 0.91625 0.92273 0.23534 0.03088 0.07454 1.17434 0.81414 0.74704 0.54200 0.91453 0.84723 0.86603 0.16186 0.22209 0.14003 1.17434 0.81414 0.74798 0.54082 0.88885 0.82597 0.91195 0.07934 0.23947 0.19238 1.17434 0.81412 0.75085 0.51990 0.89955 0.83692 0.89395 0.05725 0.19003 0.19061 1.17433 0.81413 0.75058 0.51103 0.93360 0.82411 0.87668 0.15459 0.21764 0.07943 1.17444 0.81415 0.75900 0.53533 0.75044 0.94197 0.90276 0.22300 0.14269 -0.02248 1.17443 0.81416 0.75730 0.51597 0.89667 0.82257 0.88120 -0.00171 0.16825 0.16710 1.17443 0.81416 0.75795 0.51504 0.92125 0.78884 0.88965 0.12336 0.20402 0.00471 1.17443 0.81413 0.75676 0.52843 0.90641 0.82197 0.87139 0.06825 0.19972 0.08495 1.17443 0.81413 0.75655 0.52709 0.90285 0.78907 0.90840 -0.02727 0.22358 0.15588 1.17439 0.81421 0.75211 0.52729 0.91916 0.82508 0.86747 0.15328 0.14455 0.08448 1.17439 0.81422 0.75213 0.52584 0.91297 0.80261 0.89710 0.09840 0.19432 0.09123 0.48627 0.16512 0.48411 0.17333 0.51384 0.20847 0.50943 0.21329 0.51506 0.24750 0.51468 0.24961 0.51496 0.26084 0.51480 0.26179 0.51282 0.22144 0.51596 0.24279 0.51502 0.24980 0.51609 0.25924 0.51588 0.25760 0.51585 0.25770 0.51621 0.25885 0.51571 0.25571 0.51563 0.25488 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 S P N N 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 -0.198301 0.541556 -0.818222 -0.766060 0.055614 0.529876 0.514179 -0.263875 -0.315280 -0.239908 -0.214153 -0.429293 -0.415247 -0.327507 -0.336114 -0.221294 -0.195941 -0.193408 -0.226436 -0.224700 -0.262012 -0.263205 0.348609 0.342558 0.277686 0.277286 0.237438 0.235715 0.224196 0.223404 0.265735 0.241257 0.235184 0.224668 0.226524 0.226453 0.224943 0.228582 0.229493 0.00000 7.71585362e-01 7.67203006e-01 -1.13277231e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9612 1.9500 -2.8792 3.9923 -138.7596 -133.8239 -144.4707 -6.2314 9.1662 6.3908 0.2585 5.1942 -5.4527 -6.2314 9.1662 6.3908 42.0060 101.3657 -150.1372 26.6232 -3.9954 -58.9746 37.9923 30.3653 -30.9218 -25.6056 -5626.1775 -2426.6688 -2333.4650 -134.9527 -10.5771 118.8019 -182.0526 6.6598 -147.5683 -1547.7708 -1328.5059 -771.5128 -58.2712 74.9899 57.7192 0 -1543.6800185 4.221E-9 1.941E-5 0.192174,3.8617538,-4.0539278,-4.6329056,6.8148198,4.7513703 C01 [X(C18H17N2P1S1)] 0.7715854 0.767203 -1.1327723 @ 0.000001524 -0.000000733 -0.000038824 -0.000006838 -0.000007674 0.000042701 -0.000134082 0.000004578 0.000000130 0.000015644 0.000045252 -0.000005746 0.000020528 0.000000587 -0.000013709 0.000108220 -0.000017515 -0.000012542 -0.000025441 -0.000016437 0.000015052 -0.000000666 -0.000021386 0.000009629 0.000001542 0.000003680 0.000015201 0.000004435 0.000014588 0.000007591 0.000000287 -0.000012042 0.000007245 -0.000015437 0.000000037 -0.000013743 0.000013965 0.000001546 -0.000005762 -0.000029263 0.000002786 -0.000001012 0.000013037 0.000005114 -0.000016819 -0.000006705 -0.000007375 -0.000004827 0.000001124 -0.000000050 0.000015747 -0.000001248 0.000001264 -0.000002427 0.000013960 -0.000002768 0.000011418 -0.000004091 0.000000928 0.000008858 -0.000002630 0.000002092 -0.000018768 0.000004276 0.000003770 0.000000312 0.000030380 0.000006091 0.000000851 0.000004449 -0.000017936 -0.000012081 -0.000005112 0.000000932 0.000001343 -0.000004289 -0.000007525 0.000000863 -0.000000230 0.000001770 0.000006461 -0.000003463 -0.000002109 0.000003014 -0.000000133 0.000000742 -0.000000874 -0.000000905 0.000002699 -0.000001659 0.000003693 0.000000436 0.000000205 -0.000001256 0.000005581 0.000002587 -0.000000409 -0.000001959 0.000007384 0.000002279 0.000003910 -0.000005338 -0.000000674 0.000001714 -0.000000738 -0.000000601 -0.000004646 -0.000000663 0.000002857 0.000005339 0.000000901 0.000003468 -0.000000568 -0.000002183 -0.000002194 0.000005286 0.000000225 307.2447609999998 AuxInfo=1/0/N:21,22,16,17,19,18,20,10,11,12,14,13,15,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,22.1/rA:39S1P4NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000221537 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17N2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.2447609999998 0 1 AuxInfo=1/0/N:21,22,16,17,19,18,20,10,11,12,14,13,15,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,22.1/rA:39S1P4NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2607.inp" -scrdir="/scratch/" chk=000221537-Freq.chk nprocshared=4 mem=7GB #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 000221537 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 32 31 14 14 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 31.9720718 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 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 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| 0.000319 0.000062 0.085262 0.018259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.985656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.5958265515 270 620 270 85 85 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 39 39 39 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 0 307.2447609999998 AuxInfo=1/0/N:21,22,16,17,19,18,20,10,11,12,14,13,15,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,22.1/rA:39S1P4NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.087757 0.000000 3.333673 1.762439 0.000000 3.109915 1.763060 2.685742 0.000000 3.307499 1.863357 2.878681 2.986701 0.000000 3.979444 2.854867 1.420935 4.083259 3.571435 0.000000 4.510069 2.908262 3.404390 1.419271 3.590134 4.797068 0.000000 4.549867 2.874518 3.124687 3.870764 1.414106 3.510221 4.106221 0.000000 3.540178 2.810641 4.182868 3.721301 1.415237 4.847717 4.354941 2.458261 0.000000 5.664556 4.181142 4.525909 5.094172 2.441333 4.764131 5.182425 1.412431 2.830561 0.000000 4.895829 4.137472 5.310086 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9.039592 0.000000 5.111367 4.659887 3.765033 6.234805 4.827338 2.450002 7.069186 4.608281 5.778772 5.418288 6.447236 2.818820 8.454309 1.411119 6.817003 6.290448 2.438155 9.436415 0.000000 6.716975 4.796304 4.694243 3.771544 4.835286 5.809871 2.453042 4.629354 5.706108 5.345303 6.290252 6.184735 2.816912 6.853392 1.411547 6.129543 7.457184 2.436184 8.013806 0.000000 6.173032 5.536795 4.265563 6.918408 5.840623 2.845306 7.607998 5.443707 6.940341 6.271639 7.609158 2.453019 8.980923 2.458671 7.213059 7.314809 1.414694 9.856501 1.413759 8.291541 0.000000 7.352537 5.632009 5.746234 4.268760 5.813718 6.974399 2.850627 5.820271 6.495541 6.498764 7.099042 7.374443 2.453405 8.033530 2.459034 7.100115 8.694973 1.414946 9.254588 1.413180 9.561593 0.000000 3.870381 2.363160 1.024753 2.605426 3.661915 2.087549 3.108995 3.882787 4.946658 5.276491 6.098626 2.596994 4.340333 3.364281 3.107502 6.236270 3.996850 5.272828 4.527970 4.325399 4.793159 5.280787 0.000000 2.934174 2.328833 3.425210 1.025260 3.679376 4.766476 2.090783 4.741210 4.150196 5.923637 5.459625 5.761571 2.572745 5.433681 3.387315 6.224399 7.086895 3.977205 6.824574 4.542486 7.557084 4.791886 3.304543 0.000000 4.863630 3.019499 2.627843 3.942284 2.180789 2.864976 4.076296 1.094569 3.449063 2.180083 3.926675 3.678384 5.452069 3.208789 3.351334 3.442922 4.557056 6.108070 4.183253 4.346736 4.777925 5.657849 3.289282 4.897728 0.000000 3.015818 2.898078 4.525311 3.671224 2.175334 5.277324 4.506985 3.445176 1.096033 3.926049 2.187327 6.668048 5.328658 5.012483 5.054827 3.448225 7.621302 6.442290 6.232539 6.212609 7.445111 6.837889 5.227162 3.824556 4.345766 0.000000 6.626639 5.047592 5.090644 5.913029 3.433063 5.160180 5.854393 2.173347 3.925700 1.095199 3.443768 5.898791 7.036146 5.034636 5.024335 2.180626 6.437954 7.458530 5.654941 5.605916 6.331712 6.832197 5.782304 6.806929 2.505889 5.021033 0.000000 5.433136 4.984134 6.294491 5.734087 3.434991 6.818537 6.153188 3.927483 2.173986 3.443304 1.095222 8.122994 6.927255 6.360588 6.280518 2.181482 8.894236 7.716588 7.327453 7.135850 8.549361 7.818935 7.074394 6.079037 5.021854 2.518613 4.350015 0.000000 5.720795 4.421588 2.661936 4.976732 5.290113 2.185430 5.268121 4.984101 6.673429 6.191352 7.614245 1.097438 6.471348 3.448734 4.802991 7.409096 2.177393 7.146592 3.916256 5.696116 3.446058 6.820555 2.386399 5.683932 4.035478 7.139160 6.339409 8.664956 0.000000 5.232862 4.377881 5.207551 2.651384 5.245122 6.626477 2.185362 6.052104 5.588804 7.028532 6.627609 7.407224 1.097170 7.483278 3.446137 7.280419 8.805770 2.175875 8.869037 3.914057 9.469547 3.445618 4.820243 2.339034 6.184709 5.356614 7.798931 7.147213 7.065863 0.000000 3.173427 2.845992 2.744417 4.583638 2.984610 2.189555 5.592224 3.287277 3.776985 4.255801 4.649989 3.450896 6.924356 1.094873 5.621011 4.853833 3.922707 8.035774 2.173294 6.951012 3.445308 8.060252 3.725526 5.086201 3.285502 4.098185 4.880474 5.484435 4.360254 7.220434 0.000000 5.111722 3.040075 2.702453 2.754878 3.077550 3.726404 2.186895 2.792411 4.267340 3.849573 5.015142 4.286157 3.447408 4.693519 1.093368 4.843511 5.545532 3.919390 5.860262 2.172265 6.233878 3.444155 2.631131 3.764079 2.338329 4.884646 4.224537 6.015102 4.056737 4.357066 4.819816 0.000000 6.849322 5.777106 6.504853 6.606122 3.914786 6.769915 6.698900 3.441641 3.441224 2.178687 2.180127 7.815816 7.654935 6.364602 6.270424 1.095684 8.408506 8.165722 7.083416 6.883150 8.082405 7.820542 7.285760 7.268550 4.347330 4.354787 2.511851 2.512843 8.344907 8.198008 5.791402 5.760661 0.000000 7.225305 6.266280 4.610982 7.218668 6.834323 3.444215 7.638075 6.327233 8.133405 7.276164 8.890482 2.168560 8.908198 3.924324 7.092213 8.512477 1.095947 9.590146 3.435103 7.948594 2.181392 9.169781 4.691972 7.902001 5.396564 8.667440 7.213076 9.919499 2.495940 9.489661 5.018528 6.195486 9.314106 0.000000 7.541719 6.285293 6.767874 4.604053 6.770396 8.139452 3.446125 7.178996 7.185526 7.931746 7.928190 8.677993 2.167218 9.152318 3.922008 8.275740 10.070183 1.095893 10.477916 3.433450 10.903771 2.181490 6.252400 4.661224 7.190952 7.204914 8.469320 8.461112 8.136539 2.493077 9.032345 5.015256 9.032516 10.601784 0.000000 5.445399 5.267062 4.648711 6.944430 5.239123 3.437558 7.849590 5.071798 5.976279 5.689123 6.514464 3.914546 9.228208 2.166050 7.647587 6.386314 3.434179 10.251427 1.095799 8.865407 2.178985 10.102318 5.485599 7.479523 4.831931 6.392189 5.935652 7.290877 5.011982 9.595382 2.485923 6.695565 7.088791 4.345844 11.286496 0.000000 7.448742 5.431257 5.102526 4.657151 5.256432 6.026226 3.440218 4.752078 6.190980 5.304467 6.613268 6.245774 3.912910 7.058308 2.166843 6.215944 7.406884 3.432629 8.095664 1.096027 8.261937 2.178036 4.783476 5.507462 4.345974 6.838622 5.347113 7.500404 5.742972 5.010055 7.254037 2.485685 6.870668 7.813734 4.344759 8.953459 0.000000 7.139827 6.604926 5.360383 8.011171 6.829286 3.940174 8.695762 6.372398 7.871693 7.074321 8.452595 3.445718 10.070508 3.450139 8.263544 8.094164 2.183948 10.927276 2.183414 9.302747 1.094870 10.593050 5.869855 8.640168 5.724502 8.387026 7.041663 9.360840 4.350806 10.563907 4.347227 7.265801 8.782469 2.519368 11.977960 2.516628 9.213040 0.000000 8.445590 6.705877 6.749820 5.363379 6.792994 7.924184 3.945349 6.687403 7.445140 7.242249 7.935675 8.228858 3.445964 9.003324 3.450924 7.840724 9.510190 2.184536 10.180899 2.183745 10.421388 1.094723 6.260646 5.867143 6.498671 7.825152 7.466679 8.625192 7.617837 4.350038 9.067378 4.346702 8.469298 9.913089 2.520137 11.040403 2.516637 11.426454 0.000000 C18H17N2PS 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 0 307.2447609999998 AuxInfo=1/0/N:21,22,16,17,19,18,20,10,11,12,14,13,15,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,22.1/rA:39S1P4NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s5;s8;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2944168 0.1737688 0.1538986 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= 15225 NPrTT= 75977 LenC2= 13276 LenP2D= 40637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.61D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 257 258 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1543.25892198775 -1543.32815973071 -0.069237742965 -1543.54208939743 -0.213929666721 -1542.37240450825 1.169684889187 -1543.54640649646 -1.174001988220 -1543.67326532549 -0.126858829022 -1543.67963156603 -0.006366240546 -1543.67994249834 -0.000310932305 -1543.67999763999 -0.000055141654 -1543.68000315138 -0.000005511384 -1543.67999951901 0.000003632369 -1543.68000002162 -0.000000502614 -1543.67999988205 0.000000139568 -1543.68000028240 -0.000000400346 -1543.68000029675 -0.000000014354 -1543.68000029725 -0.000000000498 -1543.68000029752 -0.000000000271 -1543.68000029755 -0.000000000029 -1543.68000030 18 1.537236996720e+03 -7.539615084513e+03 2.501102260944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212178. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.55D+02 9.82D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.03D+02 1.55D+00. 117 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.40D-01 6.91D-02. 117 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.83D-04 1.59D-03. 91 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 9.97D-08 2.18D-05. 10 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.34D-11 2.08D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.76D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.749 -8.274 225.969 6.098 19.031 237.510 475.284 -28.260 414.718 14.988 75.901 531.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4302.700S Mon Dec 4 21:27:25 2017 -88.03984 -76.47722 -14.03136 -14.03016 -9.96154 -9.95699 -9.93980 -9.92823 -9.92649 -9.92579 -9.92401 -9.92362 -9.91166 -9.91113 -9.91053 -9.90801 -9.90786 -9.90747 -9.90573 -9.90377 -9.90259 -9.89990 -7.64050 -6.44855 -5.66695 -5.65358 -5.65252 -4.66542 -4.66494 -4.66294 -0.87579 -0.84472 -0.79628 -0.77287 -0.76316 -0.71424 -0.69394 -0.68286 -0.68090 -0.67642 -0.66361 -0.64265 -0.58329 -0.56432 -0.56220 -0.55715 -0.55373 -0.54719 -0.51994 -0.49196 -0.48647 -0.47556 -0.45893 -0.44250 -0.43410 -0.43049 -0.41903 -0.40553 -0.39743 -0.39244 -0.39141 -0.38649 -0.38369 -0.37844 -0.37430 -0.35793 -0.35120 -0.34394 -0.33609 -0.32360 -0.32061 -0.31812 -0.31633 -0.30721 -0.30319 -0.28187 -0.27533 -0.25038 -0.24467 -0.23039 -0.22589 -0.20596 -0.19651 -0.18856 -0.18592 -0.07636 -0.05624 -0.04200 -0.03870 -0.03647 -0.03485 -0.02011 0.00416 0.02660 0.04533 0.07265 0.07846 0.08545 0.09699 0.10011 0.10148 0.10338 0.11215 0.12142 0.12895 0.12964 0.13301 0.13402 0.13740 0.14139 0.14374 0.15241 0.15820 0.16289 0.18186 0.18822 0.19920 0.20853 0.21041 0.21575 0.22004 0.22694 0.23784 0.24369 0.25406 0.25973 0.27086 0.27227 0.27731 0.28172 0.28593 0.29328 0.29875 0.31065 0.31289 0.31672 0.31849 0.32900 0.33205 0.33763 0.34284 0.34875 0.35315 0.35473 0.35997 0.36159 0.36769 0.37259 0.37554 0.37862 0.38248 0.38610 0.39103 0.39465 0.39634 0.39918 0.40173 0.40750 0.41429 0.41775 0.42630 0.43178 0.43323 0.43663 0.44191 0.44529 0.45353 0.46311 0.46825 0.47219 0.48828 0.49708 0.50817 0.52029 0.53310 0.55303 0.56145 0.57468 0.57809 0.58872 0.59765 0.60181 0.60689 0.61530 0.61823 0.61994 0.62707 0.62984 0.64336 0.64826 0.65368 0.67120 0.67332 0.68216 0.69114 0.70067 0.71037 0.72499 0.74571 0.77049 0.79255 0.81045 0.84617 0.87376 0.88401 0.89609 0.90424 0.90789 0.91394 0.91917 0.92985 0.94633 0.96202 0.96708 0.98081 0.99119 0.99973 1.01564 1.02115 1.03055 1.05411 1.09764 1.12108 1.13021 1.13962 1.14140 1.17284 1.18066 1.18720 1.24712 1.26495 1.28299 1.31287 1.33240 1.37586 1.42447 1.48450 1.50276 1.52312 1.52828 4.70552 4.78113 4.80205 5.16452 5.16771 5.24643 6.40974 7.30841 22.27200 22.28784 22.30175 22.53123 22.53648 22.54202 22.55036 22.55532 22.55819 22.62923 22.63134 22.63573 22.65818 22.67284 22.68103 22.76135 22.77085 22.77285 31.51036 31.53804 166.80543 191.50300 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 S P N N 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 -0.198020 0.540964 -0.818031 -0.765876 0.056192 0.529542 0.514018 -0.264049 -0.315548 -0.239842 -0.214155 -0.429103 -0.415188 -0.327507 -0.336154 -0.221326 -0.195951 -0.193366 -0.226430 -0.224639 -0.262007 -0.263176 0.348602 0.342546 0.277725 0.277335 0.237388 0.235705 0.224165 0.223404 0.265741 0.241212 0.235187 0.224667 0.226511 0.226460 0.224934 0.228578 0.229490 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 S P N N C C C C C C C C C C C C C C C C C C -0.198020 0.540964 -0.469429 -0.423331 0.056192 0.529542 0.514018 0.013676 -0.038213 -0.002454 0.021551 -0.204938 -0.191783 -0.061766 -0.094942 0.013861 0.028716 0.033145 0.000031 0.000295 -0.033430 -0.033686 0.00000 6.99607360e-01 4.89929042e-02 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