Gaussian 09 GINC-KIMIK2024 CBGUSER 000232929 EM64L-G09RevD.01 15-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 305.0939999999998 0 1 AuxInfo=1/0/N:9,10,14,18,20,13,17,7,15,5,12,16,6,21,19,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s16;s16;s1s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17256.inp" -scrdir="/scratch/" chk=000232929.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 000232929 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 35 35 16 14 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 34.9688527 34.9688527 15.9949146 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 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 3 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 19 21 8 34 11 15 6 9 10 22 7 8 11 23 13 24 25 26 27 28 29 12 13 14 30 31 32 33 16 35 17 18 19 36 20 37 21 21 38 1.7152 1.7134 1.374 1.0041 1.4269 1.2959 1.5133 1.5325 1.5322 1.1307 1.3956 1.411 1.4072 1.0908 1.4015 1.0956 1.0954 1.0964 1.0967 1.0952 1.096 1.4227 1.3968 1.4901 1.089 1.1008 1.1037 1.0967 1.4823 1.1026 1.4059 1.4062 1.3954 1.091 1.3963 1.0946 1.4005 1.3976 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 6 6 6 9 9 10 5 5 7 6 6 11 3 3 6 5 5 5 24 24 25 5 5 5 27 27 28 4 4 7 11 11 13 8 8 12 12 12 12 31 31 32 4 4 16 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 15 9 10 22 10 22 22 7 8 8 11 23 23 6 13 13 24 25 26 25 26 26 27 28 29 28 29 29 7 12 12 13 14 14 12 30 30 31 32 33 32 33 33 16 35 35 17 18 18 19 36 36 20 37 37 17 21 21 21 38 38 19 20 20 111.1279 121.7913 110.9929 110.9027 108.0093 111.5654 107.5777 107.608 122.0867 120.5533 117.3597 121.2997 119.0493 119.6406 122.5692 114.8981 122.5327 111.8174 111.3359 111.3137 107.2218 107.1359 107.7842 111.2984 111.4171 111.8341 107.8181 106.944 107.2909 122.3821 117.1088 120.3598 118.7873 121.0108 120.1918 119.6536 119.008 121.3376 110.9212 111.1453 113.0402 106.1733 107.6603 107.5781 119.2381 126.1043 114.6544 118.5724 121.5738 119.8531 119.3316 120.8503 119.8174 120.532 119.4204 120.0471 119.5262 119.8753 120.5984 119.4104 120.4776 120.1119 119.9691 119.7565 120.2743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 15 15 11 11 9 9 10 10 22 22 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 5 5 8 8 5 5 7 7 6 6 23 23 3 3 6 6 4 4 7 7 11 11 14 14 11 11 11 13 13 13 4 4 35 35 15 15 18 18 15 15 17 17 16 16 36 36 16 16 37 37 1 1 17 17 18 18 38 38 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 11 11 15 15 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 13 7 12 16 35 7 8 7 8 7 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 23 11 23 3 13 3 13 4 12 4 12 12 30 12 30 13 14 13 14 8 30 8 30 31 32 33 31 32 33 17 18 17 18 19 36 19 36 20 37 20 37 1 21 1 21 21 38 21 38 2 20 2 20 2 19 2 19 -0.2616 179.6791 -40.5823 143.8495 179.1629 -1.5273 61.9783 -118.2297 -62.6311 117.1608 179.6808 -0.5273 -65.8775 174.2053 53.9151 58.3562 -61.561 178.1488 176.1577 56.2405 -64.0497 -54.2643 -174.6424 65.285 -178.5486 61.0733 -58.9994 63.6682 -56.7099 -176.7825 179.3904 0.5662 -0.4079 -179.2321 0.5624 -179.3738 -179.6361 0.4277 -175.67 -0.2423 3.1473 178.5751 -179.7226 -0.0267 0.2181 179.914 176.5517 -4.6031 0.889 179.7342 -0.8686 179.4428 -179.7235 0.5879 -72.4633 45.4147 166.504 106.3657 -135.7562 -14.6669 163.412 -16.8681 -15.9744 163.7455 179.7299 -0.5797 0.0051 179.6954 -179.6374 0.644 0.079 -179.6396 179.9343 -0.1052 0.2407 -179.7988 -0.0625 179.9939 179.6543 -0.2893 0.0963 -179.9171 -179.8642 0.1224 179.9491 -0.0376 -0.1071 179.9062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11470 LenP2D= 35627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.20D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00254 0.00355 0.00396 0.00733 0.01402 0.01540 0.01623 0.01723 0.01856 0.01906 0.01979 0.02016 0.02030 0.02060 0.02079 0.02082 0.02097 0.02103 0.02106 0.02116 0.02120 0.02138 0.02242 0.02579 0.03259 0.04154 0.04390 0.05286 0.05373 0.05415 0.05532 0.05622 0.05652 0.07170 0.07382 0.13955 0.15086 0.15729 0.15862 0.15974 0.15997 0.16000 0.16001 0.16006 0.16015 0.16015 0.16041 0.16059 0.16159 0.16280 0.16586 0.16702 0.18763 0.21872 0.22320 0.23035 0.23302 0.23653 0.24035 0.24650 0.24931 0.24987 0.25000 0.25043 0.25544 0.25897 0.26392 0.27001 0.29491 0.29765 0.30533 0.32219 0.32924 0.33245 0.33530 0.33566 0.33578 0.34053 0.34079 0.34106 0.34164 0.34204 0.34229 0.34294 0.34368 0.34535 0.34678 0.34783 0.34832 0.34958 0.37498 0.40579 0.41478 0.41645 0.42046 0.43482 0.44667 0.45095 0.45604 0.45686 0.45809 0.46298 0.47235 0.48743 0.51240 0.63828 0.80595 RFO step: Lambda=-1.94382452D-07. 1 2 3 0.00130879 0.00000110 0.00000000 0.00000058 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.42569 3.41831 2.66010 1.86997 2.67761 2.47678 2.89823 2.92012 2.94403 2.10852 2.66196 2.69755 2.69256 2.06988 2.66739 2.08979 2.08796 2.08758 2.08944 2.08968 2.08835 2.70907 2.66172 2.86168 2.06826 2.09021 2.08628 2.08476 2.78273 2.09929 2.68395 2.69063 2.65916 2.07025 2.65462 2.06669 2.66690 2.67395 2.06734 1.93634 2.14120 1.98888 1.92776 1.88898 1.92531 1.84626 1.88161 2.14614 2.09574 2.03997 2.13867 2.07320 2.07041 2.14070 2.02173 2.12041 1.94276 1.92052 1.94741 1.87093 1.89039 1.88934 1.95816 1.93428 1.91762 1.89078 1.87337 1.88724 2.14767 2.04856 2.08558 2.06410 2.10708 2.11173 2.11708 2.06201 2.10409 1.94168 1.92915 1.93970 1.85517 1.88726 1.90841 2.12233 2.14024 2.02031 2.08337 2.12297 2.07684 2.10118 2.10005 2.08194 2.10211 2.06620 2.11488 2.06958 2.11571 2.09789 2.09594 2.11024 2.07701 2.11896 2.07182 2.09240 0.09781 -3.07164 -0.52709 2.67123 3.07261 -0.09680 0.41183 -2.78707 -1.76680 1.31748 2.46027 -0.73863 -1.17279 3.03885 0.94129 1.00715 -1.06440 3.12123 3.03745 0.96590 -1.13165 -0.94207 -3.05815 1.14042 3.12669 1.01061 -1.07400 1.11857 -0.99752 -3.08213 3.07214 -0.02304 -0.01386 -3.10903 0.04909 -3.06310 3.13678 0.02459 -3.09834 -0.01463 -0.00310 3.08061 -3.12069 0.01572 -0.00660 3.12981 3.11953 -0.04693 0.03257 -3.13389 -0.02242 3.12448 -3.13907 0.00782 -1.21667 0.84013 2.96247 1.89938 -2.32702 -0.20467 3.11405 -0.02560 -0.00153 -3.14118 -3.13798 0.00135 0.00172 3.14105 3.13754 -0.00340 -0.00212 3.14013 3.13997 -0.00080 0.00061 -3.14016 0.00159 3.14137 -3.14068 -0.00090 0.00317 -3.14050 -3.13927 0.00025 3.13893 -0.00065 -0.00089 -3.14046 0.00000 0.00002 0.00008 0.00005 0.00015 0.00009 -0.00004 -0.00005 0.00007 0.00003 0.00006 -0.00012 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00005 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00000 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0.00008 0.00018 -0.00007 0.00008 0.00001 0.00019 -0.00021 0.00001 0.00001 -0.00008 0.00007 -0.00004 -0.00010 0.00014 0.00007 0.00004 0.00001 0.00006 -0.00001 -0.00017 -0.00011 0.00012 0.00000 0.00001 -0.00006 0.00005 -0.00009 0.00000 0.00009 0.00004 -0.00008 0.00004 -0.00004 0.00000 0.00003 -0.00007 -0.00002 0.00009 0.00002 -0.00005 0.00004 0.00027 0.00038 -0.00180 -0.00147 -0.00059 -0.00037 0.00064 0.00035 0.00044 0.00016 0.00087 0.00059 -0.00104 -0.00105 -0.00101 -0.00124 -0.00125 -0.00121 -0.00128 -0.00129 -0.00125 -0.00123 -0.00100 -0.00118 -0.00134 -0.00111 -0.00129 -0.00148 -0.00125 -0.00144 -0.00053 -0.00072 -0.00026 -0.00045 0.00060 0.00050 0.00034 0.00023 0.00038 0.00003 0.00057 0.00022 -0.00007 -0.00011 0.00003 -0.00001 -0.00008 -0.00012 0.00023 0.00019 -0.00026 -0.00022 -0.00022 -0.00018 0.00068 0.00082 0.00064 0.00064 0.00078 0.00059 0.00095 0.00115 0.00074 0.00094 0.00005 0.00000 -0.00015 -0.00019 -0.00018 -0.00016 0.00002 0.00004 0.00003 0.00018 0.00007 0.00022 0.00006 0.00026 0.00005 0.00025 -0.00019 0.00007 -0.00035 -0.00009 0.00022 -0.00003 0.00002 -0.00023 3.42558 3.41823 2.66020 1.87002 2.67786 2.47683 2.89818 2.91984 2.94426 2.10856 2.66212 2.69733 2.69246 2.06985 2.66749 2.08979 2.08795 2.08760 2.08942 2.08967 2.08828 2.70910 2.66167 2.86166 2.06823 2.09019 2.08629 2.08476 2.78279 2.09923 2.68399 2.69056 2.65922 2.07022 2.65463 2.06671 2.66685 2.67399 2.06732 1.93640 2.14134 1.98902 1.92733 1.88907 1.92563 1.84633 1.88140 2.14603 2.09584 2.03996 2.13864 2.07307 2.07057 2.14073 2.02167 2.12045 1.94290 1.92050 1.94740 1.87088 1.89034 1.88933 1.95789 1.93436 1.91779 1.89071 1.87345 1.88726 2.14785 2.04835 2.08559 2.06411 2.10700 2.11180 2.11704 2.06191 2.10423 1.94174 1.92919 1.93971 1.85523 1.88725 1.90824 2.12222 2.14036 2.02031 2.08338 2.12292 2.07689 2.10110 2.10005 2.08203 2.10215 2.06611 2.11492 2.06954 2.11572 2.09793 2.09587 2.11021 2.07710 2.11898 2.07177 2.09244 0.09808 -3.07126 -0.52889 2.66977 3.07202 -0.09717 0.41247 -2.78672 -1.76636 1.31764 2.46115 -0.73804 -1.17383 3.03780 0.94029 1.00591 -1.06565 3.12002 3.03617 0.96461 -1.13290 -0.94330 -3.05916 1.13924 3.12535 1.00950 -1.07530 1.11709 -0.99877 -3.08356 3.07160 -0.02376 -0.01412 -3.10949 0.04970 -3.06260 3.13711 0.02482 -3.09796 -0.01460 -0.00253 3.08083 -3.12076 0.01561 -0.00657 3.12981 3.11945 -0.04705 0.03280 -3.13370 -0.02268 3.12426 -3.13930 0.00764 -1.21599 0.84094 2.96311 1.90001 -2.32624 -0.20407 3.11500 -0.02445 -0.00079 -3.14024 -3.13793 0.00136 0.00157 3.14086 3.13736 -0.00356 -0.00209 3.14018 3.14000 -0.00062 0.00068 -3.13993 0.00166 -3.14155 -3.14063 -0.00065 0.00298 -3.14043 -3.13961 0.00016 3.13914 -0.00068 -0.00087 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000024 0.005952 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.998033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 19 21 8 34 11 15 6 9 10 22 7 8 11 23 13 24 25 26 27 28 29 12 13 14 30 31 32 33 16 35 17 18 19 36 20 37 21 21 38 1.8128 1.8089 1.4077 0.9895 1.4169 1.3107 1.5337 1.5453 1.5579 1.1158 1.4086 1.4275 1.4248 1.0953 1.4115 1.1059 1.1049 1.1047 1.1057 1.1058 1.1051 1.4336 1.4085 1.5143 1.0945 1.1061 1.104 1.1032 1.4726 1.1109 1.4203 1.4238 1.4072 1.0955 1.4048 1.0936 1.4113 1.415 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 11 6 6 6 9 9 10 5 5 7 6 6 11 3 3 6 5 5 5 24 24 25 5 5 5 27 27 28 4 4 7 11 11 13 8 8 12 12 12 12 31 31 32 4 4 16 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 15 9 10 22 10 22 22 7 8 8 11 23 23 6 13 13 24 25 26 25 26 26 27 28 29 28 29 29 7 12 12 13 14 14 12 30 30 31 32 33 32 33 33 16 35 35 17 18 18 19 36 36 20 37 37 17 21 21 21 38 38 19 20 20 110.9439 122.6817 113.9545 110.4523 108.2306 110.3119 105.7828 107.808 122.9647 120.0772 116.8815 122.5366 118.7856 118.6259 122.6531 115.8368 121.4903 111.312 110.0378 111.5783 107.1965 108.3114 108.2514 112.1946 110.8259 109.8714 108.3339 107.3362 108.131 123.0522 117.374 119.4949 118.2642 120.7267 120.9934 121.2997 118.1442 120.5554 111.2498 110.5323 111.1366 106.2934 108.132 109.3437 121.6005 122.6266 115.7552 119.3683 121.6373 118.9943 120.389 120.3243 119.2866 120.4419 118.3844 121.1737 118.578 121.2215 120.2005 120.0884 120.9076 119.0039 121.4075 118.7065 119.8859 -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 = 0.0001|-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 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 34 34 15 15 11 11 9 9 10 10 22 22 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 5 5 8 8 5 5 7 7 6 6 23 23 3 3 6 6 4 4 7 7 11 11 14 14 11 11 11 13 13 13 4 4 35 35 15 15 18 18 15 15 17 17 16 16 36 36 16 16 37 37 1 1 17 17 18 18 38 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 11 11 15 15 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 13 7 12 16 35 7 8 7 8 7 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 23 11 23 3 13 3 13 4 12 4 12 12 30 12 30 13 14 13 14 8 30 8 30 31 32 33 31 32 33 17 18 17 18 19 36 19 36 20 37 20 37 1 21 1 21 21 38 21 38 2 20 2 20 2 19 2 5.604 -175.9919 -30.1999 153.0504 176.0476 -5.5461 23.5962 -159.6875 -101.23 75.4863 140.9633 -42.3204 -67.1958 174.1132 53.9322 57.7053 -60.9857 178.8333 174.033 55.342 -64.839 -53.9768 -175.2193 65.3412 179.1462 57.9036 -61.5359 64.0891 -57.1534 -176.593 176.0204 -1.32 -0.794 -178.1344 2.8127 -175.5028 179.7242 1.4086 -177.5221 -0.8383 -0.1776 176.5062 -178.8023 0.9008 -0.3781 179.3251 178.7361 -2.6888 1.8659 -179.5589 -1.2844 179.0195 -179.8556 0.4483 -69.7098 48.1357 169.7373 108.8262 -133.3283 -11.7267 178.4219 -1.4666 -0.0878 -179.9763 -179.7931 0.0775 0.0984 179.969 179.7676 -0.1947 -0.1213 179.9164 179.907 -0.0458 0.0351 -179.9178 0.0914 -180.0125 -179.9474 -0.0513 0.1817 -179.9373 -179.8668 0.0142 179.8472 -0.037 -0.051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0939999999998 AuxInfo=1/0/N:9,10,14,18,20,13,17,7,15,5,12,16,6,21,19,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s16;s16;s1s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110766 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5.333841 5.328809 6.750772 4.769079 5.930338 6.254802 7.033743 7.549142 8.203616 8.433277 3.078987 2.210636 0.000000 9.791235 11.775679 5.006892 6.381558 2.186012 3.524361 4.074418 4.704447 1.104901 2.795604 5.494221 6.322250 5.966579 7.815540 6.287772 7.524581 7.796241 8.674096 9.113602 9.872198 10.072088 2.433865 3.687310 1.779398 0.000000 8.550618 10.544013 4.716699 5.106951 2.205403 2.819755 3.007387 4.063851 1.104701 3.521767 4.309080 5.229813 5.099401 6.647818 4.915326 6.190979 6.458075 7.408108 7.822834 8.620882 8.806068 2.520985 2.622272 1.791915 1.790451 0.000000 11.439882 12.496769 2.787539 6.093186 2.225094 2.773137 3.884291 2.974273 3.524937 1.105685 4.864827 4.970836 4.145280 6.347618 6.734185 8.071929 8.925846 8.734020 10.234128 10.065817 10.753833 2.567845 4.298485 3.819866 3.811385 4.394878 0.000000 11.354769 12.806823 4.103771 6.847342 2.207918 3.504053 4.473674 4.213280 2.786421 1.105812 5.745134 6.193385 5.523345 7.661108 7.182373 8.474484 9.080389 9.335757 10.385004 10.606983 11.088183 2.502070 4.492296 3.108145 2.579496 3.815587 1.792920 0.000000 10.141079 11.301613 4.097777 5.471335 2.195171 2.827924 3.385154 3.695702 2.800941 1.105106 4.520593 5.101002 4.739210 6.490935 5.865345 7.071941 7.784383 7.805096 9.034408 9.050715 9.609635 3.096382 3.364472 2.588356 3.170535 3.811684 1.781011 1.790156 0.000000 10.981654 11.342638 2.559181 4.610182 4.720477 3.451030 3.896230 2.155850 5.994495 5.224585 3.442657 2.179270 1.094475 2.767673 5.753210 7.013894 8.223589 7.270795 9.446097 8.628947 9.629825 4.800225 4.990921 6.348252 6.853411 6.057924 4.689318 6.205578 5.550377 0.000000 8.627149 8.547423 5.535504 2.996221 6.436179 4.914024 4.271870 4.445251 7.115230 7.267927 2.951370 2.175042 3.208789 1.106091 4.008346 4.784290 6.030513 4.733628 7.006126 5.927171 6.966335 6.822443 5.059828 7.146588 8.185976 6.835006 7.134280 8.330646 7.231702 3.423311 0.000000 8.589922 8.166948 5.684278 2.666040 6.398328 4.900792 4.160724 4.536722 7.131259 6.894742 2.797336 2.164443 3.337711 1.104012 3.890796 4.541818 5.942528 4.204388 6.841762 5.402624 6.618906 6.996727 4.880158 6.954827 8.204232 7.092102 6.709199 7.997462 6.637850 3.643750 1.768468 0.000000 10.086661 9.838769 4.887998 3.936582 6.404311 4.909709 4.635801 4.059810 7.404782 6.933387 3.473754 2.171431 2.653271 1.103206 5.178416 6.060774 7.403578 5.894882 8.399875 7.106768 8.275484 6.746031 5.595031 7.483511 8.416015 7.352885 6.539914 8.011216 6.938676 2.422619 1.788855 1.800768 0.000000 11.765382 12.914336 0.989546 6.121221 2.465403 2.548852 3.936763 1.989108 3.920071 2.825335 4.714028 4.438170 3.233949 5.768942 6.832826 8.290926 9.170970 9.011092 10.549625 10.409226 11.113333 1.942252 4.673661 4.665687 4.314093 4.285018 2.365128 3.377710 3.747576 3.532276 6.342077 6.484084 5.816756 0.000000 5.242080 6.667250 6.351896 2.126490 4.911088 4.072923 2.756813 5.011282 4.489200 5.928528 2.688972 4.020514 4.988536 4.755937 1.110899 2.196401 2.662401 3.492533 4.067220 4.650967 4.882516 5.658519 2.267837 4.073536 5.499658 4.038832 6.518604 6.729905 5.598769 6.004768 4.648487 4.753740 5.820497 6.552255 0.000000 2.881405 4.980313 8.750280 4.023844 7.057487 6.418327 5.114410 7.418356 6.299847 7.998813 4.990896 6.267996 7.352020 6.705967 2.716652 2.188283 1.095529 3.448929 2.165303 3.919652 3.430726 7.818048 4.421337 5.710838 7.141385 5.786025 8.705815 8.677367 7.536868 8.335866 6.424657 6.490291 7.807489 8.901122 2.409396 0.000000 5.728277 4.962558 8.007289 2.580393 7.550767 6.298965 5.007802 6.638691 7.657267 8.108143 3.907965 4.481622 5.870295 4.060671 2.731744 2.168827 3.433344 1.093644 3.915916 2.181725 3.442325 8.391357 5.044613 7.108330 8.723150 7.507583 8.317862 9.111664 7.541050 6.543258 4.029552 3.254254 5.002718 8.569540 3.825320 4.343479 0.000000 4.983981 2.883890 10.529733 4.991991 9.867349 8.716190 7.366355 9.151524 9.762718 10.400186 6.379713 7.001150 8.397031 6.447008 4.704760 3.452276 3.918029 2.179211 3.430645 1.093992 2.167986 10.747287 7.201626 9.092772 10.778313 9.561884 10.692189 11.346074 9.732398 9.040742 6.258454 5.597120 7.308705 11.063008 5.625858 5.013425 2.532811 0.000000 0.5401192 0.0870293 0.0774991 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11382 LenP2D= 35323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.39D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1706.43993939397 -1706.52655258101 -0.086613187034 -1706.78481073796 -0.258258156957 -1706.78967833171 -0.004867593751 -1706.85241396043 -0.062735628718 -1706.85584129609 -0.003427335657 -1706.85633240759 -0.000491111503 -1706.85641021627 -0.000077808677 -1706.85641602438 -0.000005808115 -1706.85663672162 -0.000220697235 -1706.85663696128 -0.000000239664 -1706.85663688062 0.000000080660 -1706.85663730934 -0.000000428721 -1706.85663732789 -0.000000018545 -1706.85663732882 -0.000000000932 -1706.85663732900 -0.000000000183 -1706.85663732901 -0.000000000006 -1706.85663732907 -0.000000000064 -1706.85663733 18 1.701330350049e+03 -7.516875807706e+03 2.358507978294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20320234e+00 7.83377859e-01 -5.25038366e-03 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 17 17 8 7 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 -0.026671445 0.025266125 0.032142281 -0.047129809 -0.002358659 -0.010790476 0.030932322 0.004927827 0.001752565 0.016264960 -0.007512422 0.001550791 0.005822273 -0.002774195 0.000373816 0.003936947 -0.001023161 0.000929429 -0.003332551 0.003474142 0.001469920 -0.003998010 -0.001716974 0.000918363 0.003294824 0.002123553 0.006132945 0.003824307 0.001751449 -0.006086406 -0.013400744 -0.000652767 -0.004871862 0.003204166 -0.002101086 -0.002378250 -0.003649485 0.001006323 -0.000338661 -0.011778210 -0.008803786 -0.003305373 -0.020986154 0.002250995 -0.003845135 0.016347469 0.005469239 0.005339394 0.001582916 0.001630778 -0.000500257 0.003362112 -0.008955459 -0.010086002 0.019563751 -0.012479735 -0.014268568 0.004623224 -0.005197849 -0.005797112 0.025678415 -0.000864889 0.003000246 -0.007998973 0.008693413 -0.000820736 -0.002918874 0.002885362 -0.001278281 -0.006235247 0.001118288 -0.002182950 0.004313078 0.005603568 -0.000229734 0.000679484 -0.003103808 0.004657082 0.001451904 -0.003294753 -0.004102039 0.004343808 0.005794808 0.000507599 -0.006168940 0.001254793 0.001166744 0.001527814 -0.002285429 0.000184352 -0.002782174 -0.001220150 0.002938810 -0.001523965 0.001524576 0.000328615 0.005025045 -0.001956198 0.000515899 -0.004030580 -0.011160880 0.000020171 0.006163064 0.000245740 0.004548112 0.001073879 0.001664981 0.001999030 0.001303337 0.001107351 0.001548464 -0.001713938 -0.000331113 -0.001142785 0.047129809 0.009306999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1706.87439321862 -1706.87445457573 -0.000061357115 -1706.87445388333 0.000000692407 -1706.87445482114 -0.000000937810 -1706.87445487013 -0.000000048995 -1706.87445488797 -0.000000017844 -1706.87445488851 -0.000000000531 -1706.87445488853 -0.000000000019 -1706.87445488855 -0.000000000024 -1706.87445489 9 1.700290541637e+03 -7.464490160817e+03 2.332889097888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715845 -100.714924 -18.799061 -14.008487 -9.986029 -9.985662 -9.970952 -9.952373 -9.938297 -9.937352 -9.936407 -9.934759 -9.932201 -9.925270 -9.921947 -9.920794 -9.912454 -9.903787 -9.899499 -9.899098 -9.887115 -9.194767 -9.193848 -7.020827 -7.019962 -7.006824 -7.006082 -7.005802 -7.005220 -0.976835 -0.864115 -0.838661 -0.786825 -0.784939 -0.772256 -0.743951 -0.704725 -0.692227 -0.687732 -0.667537 -0.630859 -0.625224 -0.599651 -0.575983 -0.567951 -0.556535 -0.527758 -0.510370 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22401 0.97482 1.00993 1.09219 0.92328 1.79755 1.79308 1.79670 0.22753 0.22826 0.22799 0.85923 0.79837 0.84427 0.84338 0.78190 0.85051 0.74384 1.22401 0.97481 1.00995 1.09276 0.92170 1.78170 1.80317 1.80245 0.22889 0.22732 0.22745 0.65620 0.92843 0.91846 0.55523 0.95837 0.94962 1.13230 0.85943 0.94825 0.90021 1.01422 1.14704 1.29309 0.26326 0.34243 0.51177 1.15967 0.83037 0.87647 0.75399 0.96636 1.01904 0.95475 0.02008 0.19824 0.27839 1.17432 0.81412 0.71875 0.61208 0.88189 0.86083 0.87236 0.14385 0.06807 0.07317 1.17433 0.81392 0.74444 0.41323 0.91079 0.88425 0.80626 -0.22052 -0.17329 0.22706 1.17433 0.81389 0.74583 0.58324 0.92043 0.93073 0.77662 0.13836 0.17763 0.26034 1.17445 0.81386 0.76973 0.37645 0.75075 0.96245 0.81490 0.03158 0.04279 0.20020 1.17425 0.81430 0.72397 0.71023 0.90651 0.88541 0.91350 0.19712 0.18428 0.21092 1.17427 0.81432 0.72492 0.68955 0.91572 0.91517 0.86689 0.22663 0.20795 0.13539 1.17432 0.81393 0.75579 0.41046 0.83658 0.92940 0.82926 0.01561 -0.01823 0.20836 1.17443 0.81387 0.75727 0.42524 0.91590 0.90159 0.75032 -0.18542 -0.13134 0.18788 1.17431 0.81401 0.74623 0.56185 0.92294 0.91831 0.79926 0.13191 0.22476 0.25735 1.17418 0.81430 0.72443 0.72340 0.92806 0.87851 0.92722 0.21980 0.18075 0.23643 1.17441 0.81403 0.76665 0.54145 0.90868 0.83738 0.83700 0.03292 0.22129 0.24901 1.17438 0.81392 0.75847 0.42927 0.91032 0.85231 0.83948 -0.13568 -0.08854 -0.03590 1.17436 0.81399 0.75102 0.54691 0.89930 0.86773 0.85248 0.03896 0.19466 0.21375 1.17438 0.81400 0.75455 0.56559 0.92093 0.85641 0.83258 0.09187 0.19451 0.18479 1.17445 0.81392 0.73916 0.69046 0.89771 0.81532 0.83569 -0.01477 0.05375 0.07555 1.17439 0.81406 0.75437 0.51797 0.92052 0.85085 0.84358 -0.01069 0.14376 0.18423 1.17446 0.81394 0.74412 0.66530 0.76840 0.89484 0.87974 -0.02429 0.08359 0.10060 0.51653 0.30063 0.51662 0.24083 0.51098 0.27913 0.51075 0.26613 0.51028 0.26043 0.51135 0.26599 0.51063 0.27299 0.50887 0.26368 0.51187 0.22920 0.50701 0.25661 0.50570 0.24817 0.51204 0.26911 0.48378 0.16164 0.51457 0.26766 0.51004 0.23362 0.50916 0.21099 0.51049 0.23035 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 Cl Cl O N 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 -0.016840 -0.004371 -0.412010 -0.057363 -0.219438 0.419519 -0.521394 0.062844 -0.720494 -0.670805 0.044516 0.390271 -0.550929 -0.807081 -0.382823 0.481978 -0.353150 -0.389615 -0.081238 -0.193044 -0.100704 0.182831 0.242554 0.209890 0.223128 0.229288 0.222661 0.216379 0.227449 0.258932 0.236381 0.246130 0.218850 0.354577 0.217775 0.256343 0.279845 0.259159 0.00000 1.48052047e+00 5.70899648e-01 1.14670376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7631 1.4511 0.2915 4.0437 -148.9232 -131.8833 -138.9769 17.5261 6.6362 4.1206 -8.9954 8.0445 0.9509 17.5261 6.6362 4.1206 401.0306 -85.9584 -16.5996 90.5640 3.9128 -14.3717 66.9823 -24.5642 -10.7221 -2.5327 -14757.5998 -2202.5467 -640.1740 925.5314 433.1970 354.8965 -263.9393 224.6996 -279.1692 -2756.0938 -2509.6235 -476.7826 -45.2301 74.5653 139.1214 0 -1706.8744549 7.411E-9 4.285E-5 -6.6878518,5.980914,0.7069378,13.0302438,4.9338706,3.0635557 C01 [X(C17H17Cl2N1O1)] 1.4805205 0.5708996 0.1146704 @ 0.000005948 0.000002585 0.000005432 -0.000022621 -0.000010284 -0.000002252 0.000050880 -0.000019506 -0.000000597 -0.000084243 -0.000064177 -0.000086788 -0.000082466 0.000045503 0.000069161 0.000151668 -0.000059403 -0.000009095 -0.000086249 -0.000005987 -0.000020983 -0.000144420 0.000112825 0.000004764 0.000034941 -0.000047163 -0.000028811 0.000002170 0.000000943 -0.000103802 0.000147477 0.000032904 0.000023923 0.000022295 -0.000003936 0.000005444 -0.000016845 -0.000054023 -0.000006668 -0.000022869 0.000022770 0.000009050 -0.000051390 0.000061416 0.000095363 0.000004797 -0.000025831 -0.000071408 0.000002420 0.000069353 0.000057927 0.000007476 0.000015592 0.000050268 -0.000035581 -0.000040690 -0.000054365 -0.000046374 -0.000022591 -0.000042255 0.000065174 0.000046429 0.000045175 0.000024005 -0.000023234 0.000007832 0.000028422 -0.000019192 0.000002278 0.000003014 0.000011040 0.000010644 -0.000008705 -0.000016003 -0.000000794 -0.000006066 0.000005943 -0.000006042 0.000000339 0.000010156 0.000014224 -0.000005997 -0.000014026 -0.000012467 0.000020761 -0.000003962 0.000014080 0.000001502 0.000022342 0.000005083 0.000008311 -0.000007322 0.000003172 0.000007165 -0.000007437 0.000002428 -0.000015944 0.000003725 -0.000003541 0.000032544 0.000036876 0.000017754 -0.000017547 -0.000034375 -0.000001536 0.000003530 -0.000019943 -0.000009312 0.000009149 -0.000001376 0.000000082 0.000013330 0.000000057 0.000016634 305.0939999999998 AuxInfo=1/0/N:9,10,14,18,20,13,17,7,15,5,12,16,6,21,19,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s16;s16;s1s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000232929 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0939999999998 0 1 AuxInfo=1/0/N:9,10,14,18,20,13,17,7,15,5,12,16,6,21,19,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s16;s16;s1s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18442.inp" -scrdir="/scratch/" chk=000232929-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 000232929 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 35 35 16 14 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 34.9688527 34.9688527 15.9949146 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 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 3 0 2 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 (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| 0.000273 0.000066 0.072957 0.022137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.475756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.4360083955 260 596 260 84 84 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 38 38 38 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 0 305.0939999999998 AuxInfo=1/0/N:9,10,14,18,20,13,17,7,15,5,12,16,6,21,19,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s16;s16;s1s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293586 0.000000 11.588662 12.523599 0.000000 6.473992 6.902427 5.640797 0.000000 9.878161 11.349478 2.959668 5.082024 0.000000 9.259495 10.420210 2.487487 3.791107 1.533679 0.000000 7.921905 9.011927 3.733085 2.498019 2.586024 1.408649 0.000000 10.232179 11.116050 1.407665 4.237316 2.565986 1.427482 2.416685 0.000000 9.037722 10.872347 4.437213 5.283900 1.545259 2.581556 2.983733 3.881505 0.000000 10.716194 11.993537 3.358610 5.840023 1.557915 2.539502 3.505834 3.249048 2.546816 0.000000 7.654338 8.304328 4.226352 1.416928 3.903796 2.484646 1.424844 2.821386 4.399689 4.706136 0.000000 8.845350 9.199806 3.701657 2.435318 4.420126 2.888968 2.469145 2.458068 5.280253 5.117147 1.433576 0.000000 10.047436 10.572138 2.388678 3.717175 3.873008 2.476917 2.802374 1.411524 5.043633 4.495720 2.439558 1.408524 0.000000 8.999835 8.875219 4.929993 2.859778 5.934099 4.403305 3.862981 3.847987 6.758217 6.572286 2.562576 1.514338 2.544380 0.000000 5.265572 6.116643 6.492116 1.310655 5.413003 4.357863 2.964140 5.093898 5.232873 6.280614 2.393964 3.618131 4.800126 4.083346 0.000000 4.110095 4.644152 7.929902 2.430819 6.813888 5.806130 4.401920 6.525157 6.515535 7.598011 3.753304 4.839947 6.124575 4.971012 1.472559 0.000000 2.776120 4.122152 8.916863 3.700893 7.463918 6.656708 5.277663 7.536086 6.884119 8.314047 4.890872 6.077928 7.289637 6.305444 2.497404 1.420284 0.000000 4.635027 4.096363 8.534076 2.907920 7.750924 6.612524 5.240549 7.134596 7.639055 8.392616 4.321273 5.130400 6.507752 4.886137 2.528885 1.423820 2.450492 0.000000 1.812797 2.815034 10.270103 4.881654 8.838917 8.029300 6.637904 8.878307 8.232481 9.627420 6.167363 7.279909 8.552742 7.325729 3.792464 2.453439 1.407168 2.822460 0.000000 4.129304 2.780850 9.938188 4.311223 9.080412 7.990979 6.606818 8.538854 8.870773 9.693566 5.725307 6.509407 7.896238 6.147329 3.812047 2.455082 2.824183 1.404767 2.446203 0.000000 2.816047 1.808890 10.732857 5.130012 9.568841 8.620113 7.211976 9.325335 9.136334 10.255716 6.520656 7.468560 8.822359 7.262895 4.307921 2.835554 2.443298 2.443075 1.411265 1.414992 0.000000 10.669643 12.229611 2.673332 5.854322 1.115778 2.160516 3.388809 2.731941 2.137921 2.176075 4.596246 4.897944 4.115763 6.386364 6.210077 7.646406 8.276208 8.606566 9.671924 9.953743 10.435876 0.000000 7.215485 8.560454 4.636210 2.731785 2.789920 2.161020 1.095335 3.413239 2.612781 3.665326 2.173786 3.453623 3.897025 4.733259 2.727238 4.057128 4.710599 5.071281 6.071509 6.353445 6.781887 3.711756 0.000000 8.350931 10.129583 5.069117 4.930899 2.202937 2.917322 2.897303 4.320292 1.105872 2.788851 4.263920 5.333841 5.328810 6.750772 4.769079 5.930338 6.254803 7.033743 7.549142 8.203616 8.433277 3.078987 2.210636 0.000000 9.791235 11.775679 5.006892 6.381558 2.186012 3.524361 4.074418 4.704446 1.104901 2.795604 5.494221 6.322250 5.966579 7.815540 6.287772 7.524580 7.796241 8.674096 9.113602 9.872197 10.072088 2.433866 3.687309 1.779397 0.000000 8.550618 10.544013 4.716699 5.106951 2.205402 2.819755 3.007386 4.063850 1.104701 3.521767 4.309079 5.229813 5.099401 6.647818 4.915325 6.190979 6.458075 7.408107 7.822834 8.620881 8.806068 2.520985 2.622272 1.791915 1.790451 0.000000 11.439882 12.496769 2.787539 6.093187 2.225094 2.773137 3.884291 2.974274 3.524938 1.105685 4.864827 4.970836 4.145280 6.347619 6.734185 8.071929 8.925846 8.734020 10.234129 10.065817 10.753834 2.567845 4.298485 3.819866 3.811385 4.394878 0.000000 11.354770 12.806824 4.103771 6.847342 2.207918 3.504053 4.473674 4.213280 2.786421 1.105813 5.745133 6.193385 5.523345 7.661108 7.182373 8.474484 9.080390 9.335757 10.385005 10.606983 11.088183 2.502070 4.492296 3.108145 2.579496 3.815586 1.792919 0.000000 10.141080 11.301613 4.097777 5.471335 2.195171 2.827924 3.385154 3.695701 2.800941 1.105105 4.520593 5.101002 4.739210 6.490935 5.865344 7.071941 7.784383 7.805096 9.034408 9.050714 9.609636 3.096382 3.364472 2.588356 3.170534 3.811684 1.781011 1.790156 0.000000 10.981655 11.342639 2.559181 4.610182 4.720477 3.451029 3.896230 2.155851 5.994496 5.224585 3.442658 2.179270 1.094475 2.767674 5.753210 7.013894 8.223589 7.270795 9.446097 8.628947 9.629825 4.800224 4.990922 6.348252 6.853411 6.057923 4.689318 6.205577 5.550377 0.000000 8.627150 8.547424 5.535503 2.996221 6.436179 4.914024 4.271870 4.445251 7.115230 7.267926 2.951371 2.175042 3.208789 1.106091 4.008346 4.784290 6.030513 4.733628 7.006127 5.927171 6.966336 6.822443 5.059828 7.146588 8.185976 6.835006 7.134280 8.330646 7.231701 3.423311 0.000000 8.589922 8.166947 5.684278 2.666039 6.398329 4.900792 4.160724 4.536722 7.131260 6.894742 2.797336 2.164443 3.337712 1.104012 3.890796 4.541818 5.942528 4.204387 6.841762 5.402623 6.618906 6.996727 4.880158 6.954827 8.204231 7.092102 6.709199 7.997462 6.637850 3.643750 1.768468 0.000000 10.086662 9.838770 4.887998 3.936582 6.404311 4.909709 4.635801 4.059810 7.404782 6.933387 3.473755 2.171432 2.653271 1.103207 5.178416 6.060775 7.403578 5.894883 8.399875 7.106768 8.275485 6.746030 5.595032 7.483511 8.416015 7.352885 6.539914 8.011216 6.938676 2.422619 1.788854 1.800769 0.000000 11.765382 12.914336 0.989546 6.121220 2.465403 2.548851 3.936762 1.989108 3.920071 2.825335 4.714028 4.438170 3.233949 5.768942 6.832825 8.290926 9.170970 9.011091 10.549625 10.409225 11.113333 1.942252 4.673661 4.665686 4.314093 4.285017 2.365128 3.377709 3.747575 3.532275 6.342077 6.484084 5.816756 0.000000 5.242081 6.667250 6.351896 2.126490 4.911088 4.072924 2.756814 5.011281 4.489200 5.928528 2.688973 4.020515 4.988537 4.755937 1.110899 2.196400 2.662401 3.492533 4.067220 4.650966 4.882516 5.658519 2.267837 4.073536 5.499659 4.038832 6.518605 6.729906 5.598769 6.004768 4.648487 4.753739 5.820497 6.552255 0.000000 2.881405 4.980313 8.750280 4.023844 7.057487 6.418327 5.114410 7.418355 6.299847 7.998813 4.990896 6.267996 7.352020 6.705967 2.716652 2.188282 1.095529 3.448929 2.165303 3.919652 3.430726 7.818048 4.421337 5.710838 7.141385 5.786025 8.705816 8.677367 7.536868 8.335866 6.424657 6.490290 7.807489 8.901121 2.409396 0.000000 5.728278 4.962559 8.007288 2.580393 7.550767 6.298965 5.007802 6.638690 7.657268 8.108142 3.907965 4.481622 5.870295 4.060670 2.731744 2.168828 3.433345 1.093644 3.915916 2.181725 3.442326 8.391356 5.044613 7.108330 8.723150 7.507582 8.317862 9.111664 7.541050 6.543258 4.029552 3.254253 5.002718 8.569539 3.825320 4.343480 0.000000 4.983982 2.883891 10.529732 4.991990 9.867348 8.716190 7.366355 9.151524 9.762718 10.400185 6.379713 7.001150 8.397031 6.447007 4.704760 3.452276 3.918029 2.179211 3.430645 1.093991 2.167986 10.747286 7.201626 9.092772 10.778313 9.561883 10.692189 11.346074 9.732398 9.040742 6.258455 5.597119 7.308706 11.063007 5.625858 5.013425 2.532811 0.000000 C17H17Cl2NO 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 0 305.0939999999998 AuxInfo=1/0/N:9,10,14,18,20,13,17,7,15,5,12,16,6,21,19,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s16;s16;s1s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5401191 0.0870293 0.0774991 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= 14196 NPrTT= 70615 LenC2= 11382 LenP2D= 35323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.39D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1706.49248214112 -1706.20803938415 0.284442756973 -1706.28533484142 -0.077295457269 -1706.67460756224 -0.389272720826 -1706.85194231492 -0.177334752677 -1706.86436161925 -0.012419304334 -1706.87296194742 -0.008600328171 -1706.87422042336 -0.001258475932 -1706.87432265657 -0.000102233216 -1706.87433646100 -0.000013804423 -1706.87433937338 -0.000002912383 -1706.87446720305 -0.000127829669 -1706.87446748963 -0.000000286580 -1706.87446726612 0.000000223503 -1706.87446764087 -0.000000374750 -1706.87446764773 -0.000000006855 -1706.87446764809 -0.000000000360 -1706.87446764820 -0.000000000114 -1706.87446764820 0.000000000003 -1706.87446765 19 1.700290540352e+03 -7.464490176270e+03 2.332889159874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540459. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.63D+03 3.29D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.48D+02 3.32D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.11D+00 1.71D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.42D-03 5.73D-03. 77 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.52D-07 5.55D-05. 13 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.50D-11 5.60D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.87D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.715 9.934 221.187 8.223 -12.013 115.501 851.705 51.912 421.053 26.339 -40.072 189.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3305.400S 2017-12-15T04:16:19.000+01:00 -100.71585 -100.71492 -18.79906 -14.00849 -9.98603 -9.98566 -9.97095 -9.95237 -9.93829 -9.93735 -9.93640 -9.93476 -9.93220 -9.92527 -9.92195 -9.92079 -9.91245 -9.90379 -9.89950 -9.89910 -9.88712 -9.19477 -9.19384 -7.02083 -7.01996 -7.00683 -7.00608 -7.00580 -7.00521 -0.97683 -0.86412 -0.83866 -0.78683 -0.78494 -0.77226 -0.74395 -0.70472 -0.69223 -0.68773 -0.66753 -0.63086 -0.62522 -0.59965 -0.57598 -0.56795 -0.55653 -0.52776 -0.51037 -0.48230 -0.47159 -0.46824 -0.44210 -0.43249 -0.42424 -0.41256 -0.40341 -0.40020 -0.39883 -0.39470 -0.38161 -0.37975 -0.37372 -0.36311 -0.35145 -0.34901 -0.34352 -0.33920 -0.33822 -0.33492 -0.32435 -0.32136 -0.31577 -0.30665 -0.30571 -0.30230 -0.29397 -0.28794 -0.27191 -0.26905 -0.24289 -0.23192 -0.22261 -0.21818 -0.18478 -0.10188 -0.06147 -0.04907 -0.03969 -0.03133 0.00126 0.01022 0.01979 0.07155 0.08381 0.09123 0.09735 0.09937 0.10244 0.10771 0.11289 0.11710 0.12987 0.13364 0.14060 0.14457 0.15201 0.15473 0.16304 0.16494 0.17086 0.17412 0.18121 0.18479 0.19132 0.19458 0.20023 0.20891 0.21097 0.21840 0.22267 0.23771 0.24042 0.24900 0.25677 0.26268 0.26738 0.27640 0.28410 0.29069 0.30088 0.30680 0.31279 0.31584 0.31819 0.32266 0.32905 0.33157 0.33548 0.34538 0.35243 0.35418 0.35848 0.36224 0.36991 0.37708 0.37891 0.38342 0.38659 0.39051 0.39245 0.40000 0.40607 0.41384 0.42614 0.43309 0.43485 0.44014 0.44825 0.45172 0.46548 0.47059 0.48679 0.49262 0.49522 0.50655 0.51895 0.53008 0.53847 0.54158 0.55566 0.56892 0.58995 0.60269 0.60697 0.62146 0.62755 0.63951 0.64723 0.66112 0.66925 0.68037 0.68759 0.70726 0.71163 0.71823 0.73407 0.73924 0.74468 0.77035 0.80959 0.82500 0.85975 0.87489 0.88998 0.89509 0.90694 0.91554 0.92748 0.93831 0.95109 0.96321 0.97349 0.99476 1.00781 1.02063 1.03997 1.04445 1.06108 1.06422 1.06974 1.08281 1.09546 1.10931 1.11350 1.12352 1.12749 1.14957 1.16102 1.18678 1.19185 1.22238 1.23282 1.26325 1.30847 1.31971 1.33032 1.36708 1.42070 1.43434 1.51493 1.73841 5.84672 5.84911 5.88308 5.88911 5.91167 5.94770 8.74352 8.89631 22.26164 22.32872 22.48354 22.53602 22.54764 22.56055 22.59189 22.61504 22.62445 22.63854 22.65444 22.66275 22.68538 22.69403 22.72447 22.76086 22.80571 31.55827 41.51976 217.63930 217.80897 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 Cl Cl O N 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 -0.016806 -0.004399 -0.411978 -0.057338 -0.219720 0.419942 -0.521581 0.062710 -0.720412 -0.670707 0.044631 0.390208 -0.550922 -0.807009 -0.382913 0.482112 -0.353097 -0.389748 -0.081350 -0.192997 -0.100683 0.182890 0.242490 0.209866 0.223111 0.229282 0.222657 0.216377 0.227430 0.258926 0.236370 0.246129 0.218837 0.354586 0.217770 0.256317 0.279882 0.259141 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 Cl Cl O N C C C C C C C C C C C C C C C C C -0.016806 -0.004399 -0.057392 -0.057338 -0.036831 0.419942 -0.279091 0.062710 -0.058154 -0.004243 0.044631 0.390208 -0.291996 -0.105674 -0.165143 0.482112 -0.096780 -0.109866 -0.081350 0.066143 -0.100683 0.00000 -1.44032857e+00 6.74337776e-01 4.51905659e-02 4.57715121e+02 9.93399655e+00 2.21186645e+02 8.22308672e+00 -1.20125179e+01 1.15500617e+02 -6.6953 -3.0177 0.0011 0.0016 0.0018 5.5854 17.6323 24.2471 36.0982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4902 23.9886 36.0705 49.8439 77.2672 93.6525 99.0107 116.8697 135.1889 161.1193 188.1429 193.9299 206.3792 217.4042 227.6918 240.4259 266.5973 282.2212 302.2312 313.0009 331.9831 340.2695 356.4697 393.0087 415.8698 430.1286 440.8067 447.7061 453.2147 472.6493 516.0979 547.6994 567.6267 587.8663 648.1023 658.4178 672.2129 706.0700 712.7404 736.6271 745.1210 836.6852 837.8866 867.7831 876.4181 881.1354 885.4457 892.8884 916.4979 960.5575 966.3344 984.2445 1000.2794 1001.0822 1034.9120 1047.4193 1091.3246 1116.1131 1117.9509 1127.0180 1133.5052 1159.4805 1170.9751 1211.1486 1222.6018 1261.4644 1262.3160 1283.1290 1289.6043 1329.5802 1340.5009 1379.4561 1381.7414 1384.6751 1395.7855 1397.3752 1399.2283 1413.0791 1452.6415 1460.9880 1465.1357 1471.1895 1476.6297 1482.4380 1492.5454 1500.6611 1547.5079 1561.9707 1589.3534 1602.1796 1628.6856 2898.0328 2947.9202 2975.1905 2980.9730 2984.5865 3064.7328 3071.0161 3072.7608 3080.2855 3084.5621 3094.6536 3139.7427 3147.1912 3155.6177 3158.3049 3177.2690 3571.9413 5.7730 4.7589 5.4357 4.5317 3.0834 1.2091 3.5577 5.5485 4.6313 7.8506 8.5257 2.7090 4.5130 3.1488 3.7168 1.4477 1.2427 2.2685 4.2346 3.6432 4.2698 1.2483 3.8775 4.3583 4.3479 5.1122 3.6694 4.7599 4.7664 3.3052 3.3206 6.1983 4.5148 3.9971 6.1387 5.5415 5.2519 3.6777 5.4424 4.8658 2.9500 2.0186 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