Gaussian 09 GINC-KIMIK2031 CBGUSER 000295479 EM64L-G09RevD.01 22-Apr-2018 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 247.61559999999986 0 1 AuxInfo=1/0/N:10,16,9,7,5,6,17,18,14,8,13,15,12,11,1,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:39ClO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s9;s2s3s4;s4;s12;s12;s1s13;s13;s14;s15s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s14;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20042.inp" -scrdir="/scratch/" chk=000295479.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 000295479 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 16 16 16 17 17 18 15 11 8 11 29 11 12 33 6 7 19 20 8 21 22 9 23 24 25 26 10 27 28 30 31 32 13 14 15 16 17 34 18 35 36 37 18 38 39 1.7314 1.2184 1.4889 1.4212 1.0191 1.423 1.4291 1.0271 1.533 1.5348 1.1077 1.1062 1.5348 1.1089 1.1092 1.5352 1.1073 1.1073 1.1183 1.1132 1.5269 1.1077 1.1075 1.0961 1.0961 1.0959 1.4221 1.4066 1.4007 1.4928 1.3944 1.0977 1.3944 1.0971 1.1025 1.103 1.3972 1.0906 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 11 11 12 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 3 3 3 6 6 25 7 7 7 10 10 27 9 9 9 30 30 31 2 2 3 4 4 13 12 12 15 12 12 17 1 1 13 13 13 13 35 35 36 14 14 18 15 15 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 29 29 12 33 33 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 30 31 32 31 32 32 3 4 4 13 14 14 15 16 16 17 34 34 13 18 18 35 36 37 36 37 37 18 38 38 17 39 39 116.8062 113.7274 118.791 125.0386 118.9192 114.9746 111.2964 109.8778 110.256 109.7678 109.6111 105.8886 112.8828 110.327 109.7178 109.9215 108.7254 104.9516 111.5078 110.0023 110.0215 109.7418 109.7902 105.6096 113.3936 108.6007 106.8739 109.7343 111.1497 106.8296 111.6356 109.9008 109.9387 109.6676 109.6611 105.8738 111.663 111.6712 111.1995 107.3313 107.363 107.3745 122.4823 123.918 113.529 118.1192 121.6329 120.2268 117.1351 123.6624 119.2024 120.3469 120.0467 119.6052 118.6112 118.0521 123.3366 114.1308 110.8422 110.8092 107.1187 106.844 106.724 120.6548 119.5438 119.8014 118.2971 120.7529 120.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 29 29 29 8 8 29 29 12 12 33 33 11 11 33 33 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 4 4 14 14 4 4 13 13 12 12 16 16 12 12 12 15 15 15 12 12 34 34 1 1 13 13 14 14 38 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 25 26 6 25 26 2 4 2 4 2 3 2 3 13 14 13 14 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 10 27 28 10 27 28 10 27 28 30 31 32 30 31 32 30 31 32 15 16 15 16 17 34 17 34 1 18 1 18 35 36 37 35 36 37 18 38 18 38 17 39 17 39 15 39 15 39 88.6535 -33.6072 -148.5246 -55.5905 -177.8512 67.2313 14.8457 -168.1021 157.2275 -25.7202 3.3862 -173.6172 170.9496 -6.0538 170.4753 -11.1928 2.4775 -179.1906 179.0174 -57.5641 57.5893 57.2189 -179.3626 -64.2092 -59.1233 64.2952 179.4486 -179.8063 -57.8133 58.126 -57.9439 64.049 179.9883 57.9608 179.9537 -64.107 72.8182 -165.5532 -47.6105 -50.8246 70.8041 -171.2533 -165.1937 -43.565 74.3776 -179.9666 58.1186 -58.0338 57.8902 -64.0246 179.823 -57.7655 -179.6803 64.1673 -60.113 60.0691 179.9881 61.9362 -177.8818 -57.9627 177.7944 -62.0236 57.8955 177.7694 -2.2659 -0.5869 179.3778 -177.9187 2.4817 0.3786 -179.221 -179.646 0.4024 0.3876 -179.564 -1.3088 119.7331 -121.9671 178.6553 -60.3029 57.9969 0.0471 -179.9551 179.6485 -0.3537 -179.9462 -0.0433 0.0056 179.9085 -0.2387 179.8587 179.7635 -0.1392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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= 11935 NPrTT= 59093 LenC2= 9781 LenP2D= 30396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00212 0.00274 0.00301 0.00318 0.00332 0.00384 0.00476 0.00590 0.01003 0.01334 0.01424 0.01574 0.01895 0.02062 0.02087 0.02133 0.02144 0.02156 0.02204 0.02305 0.03371 0.03405 0.03468 0.03488 0.04192 0.04749 0.04767 0.04801 0.04826 0.05297 0.05482 0.05490 0.05566 0.07230 0.07318 0.08351 0.08391 0.08441 0.08547 0.09604 0.12165 0.12241 0.12282 0.12307 0.13029 0.14847 0.15509 0.15814 0.15963 0.15993 0.15999 0.16007 0.16009 0.16038 0.16096 0.16292 0.19728 0.21630 0.21864 0.21909 0.22087 0.22194 0.22270 0.22771 0.23266 0.24244 0.24877 0.25293 0.26216 0.28185 0.28926 0.29048 0.29129 0.29458 0.30038 0.31887 0.32295 0.32385 0.32698 0.32737 0.32837 0.32846 0.32869 0.32909 0.32942 0.33105 0.33276 0.33438 0.33746 0.33852 0.34117 0.34138 0.34170 0.34329 0.34723 0.34838 0.35110 0.38399 0.41317 0.41860 0.42728 0.43396 0.44482 0.45153 0.46118 0.46253 0.50165 0.58641 0.69655 0.86238 RFO step: Lambda=-1.89365908D-08. 1 2 3 0.00199618 0.00000279 0.00000000 0.00000075 0.00000006 0.00000006 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 A66 A67 A68 A69 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 3.47670 2.39503 2.78498 2.63731 1.92858 2.66863 2.68363 1.92897 2.91992 2.92047 2.09978 2.09908 2.92290 2.09234 2.09652 2.92147 2.09792 2.09721 2.08497 2.09317 2.91768 2.09644 2.09672 2.09082 2.09068 2.08906 2.71690 2.68316 2.66858 2.86783 2.66160 2.06132 2.65992 2.09562 2.09563 2.07856 2.66730 2.06943 2.06505 2.10734 2.06196 2.10696 2.23408 2.03779 2.01119 1.97154 1.90993 1.91454 1.90616 1.89782 1.86051 1.99276 1.92045 1.90605 1.89502 1.88331 1.86143 1.97921 1.90672 1.90687 1.90612 1.90725 1.85346 1.98614 1.85861 1.89186 1.91314 1.92250 1.88831 1.97102 1.90524 1.90582 1.91205 1.91116 1.85493 1.93706 1.93721 1.94630 1.87778 1.88139 1.88131 2.13588 2.17361 1.97365 2.03689 2.13526 2.11103 2.03356 2.10250 2.14712 2.08771 2.07612 2.11934 2.08674 2.03449 2.16195 1.94879 1.94910 1.93673 1.89014 1.86726 1.86791 2.11487 2.08404 2.08427 2.05724 2.10399 2.12196 1.65440 -0.45529 -2.48345 -1.36191 2.81159 0.78342 0.02876 -3.12310 3.04183 -0.11003 -0.04686 3.10526 3.07630 -0.05477 -3.13482 0.00365 0.02498 -3.11974 3.12335 -1.02406 1.01354 0.99575 3.13152 -1.11406 -1.03960 1.09617 3.13377 -3.13311 -1.00267 1.01806 -1.00339 1.12705 -3.13541 1.02043 -3.13231 -1.11159 1.12981 -3.07449 -0.99867 -1.01980 1.05909 3.13491 -3.03098 -0.95209 1.12373 -3.13923 1.01254 -1.00853 1.01318 -1.11823 -3.13930 -1.00742 -3.13884 1.12327 -1.04160 1.04572 -3.13953 1.08599 -3.10987 -1.01194 3.11390 -1.08197 1.01597 3.13683 -0.00465 -0.00168 3.14002 -3.13526 0.00994 0.00308 -3.13491 3.14104 -0.00070 -0.00067 3.14078 -1.06885 1.05034 3.13285 2.07287 -2.09113 -0.00861 -0.00212 3.14140 3.13577 -0.00389 -3.14011 0.00013 0.00162 -3.14133 -0.00017 -3.14039 3.13949 -0.00073 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00004 0.00004 -0.00019 -0.00002 -0.00002 -0.00011 0.00006 0.00006 -0.00012 -0.00010 -0.00013 -0.00014 -0.00012 -0.00015 -0.00012 -0.00011 -0.00013 0.00019 0.00020 0.00020 0.00021 0.00023 0.00022 0.00021 0.00023 0.00022 0.00028 0.00024 0.00003 -0.00001 -0.00025 -0.00054 0.00001 -0.00028 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00013 0.00024 -0.00001 0.00009 0.00020 -0.00005 0.00004 0.00025 0.00034 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00004 -0.00005 -0.00004 3.47668 2.39505 2.78508 2.63734 1.92859 2.66851 2.68367 1.92898 2.91987 2.92044 2.09980 2.09907 2.92288 2.09233 2.09652 2.92146 2.09792 2.09722 2.08501 2.09312 2.91768 2.09644 2.09672 2.09081 2.09066 2.08905 2.71689 2.68317 2.66854 2.86786 2.66158 2.06133 2.65989 2.09567 2.09558 2.07855 2.66728 2.06943 2.06505 2.10717 2.06198 2.10703 2.23405 2.03787 2.01114 1.97155 1.90994 1.91453 1.90613 1.89784 1.86051 1.99274 1.92053 1.90610 1.89499 1.88328 1.86139 1.97920 1.90674 1.90688 1.90611 1.90725 1.85345 1.98615 1.85880 1.89167 1.91304 1.92258 1.88832 1.97101 1.90528 1.90580 1.91202 1.91117 1.85494 1.93705 1.93720 1.94627 1.87781 1.88140 1.88133 2.13584 2.17363 1.97367 2.03682 2.13533 2.11103 2.03357 2.10240 2.14721 2.08769 2.07611 2.11937 2.08669 2.03455 2.16195 1.94867 1.94906 1.93669 1.89030 1.86718 1.86804 2.11488 2.08406 2.08424 2.05724 2.10400 2.12194 1.65117 -0.45852 -2.48670 -1.36435 2.80914 0.78096 0.02956 -3.12226 3.04182 -0.11000 -0.04584 3.10624 3.07762 -0.05349 -3.13408 0.00464 0.02541 -3.11906 3.12299 -1.02442 1.01320 0.99541 3.13119 -1.11437 -1.03994 1.09583 3.13346 -3.13350 -1.00306 1.01767 -1.00379 1.12665 -3.13580 1.02003 -3.13271 -1.11199 1.12968 -3.07445 -0.99863 -1.02000 1.05907 3.13488 -3.03109 -0.95203 1.12379 -3.13934 1.01244 -1.00866 1.01305 -1.11835 -3.13946 -1.00754 -3.13894 1.12314 -1.04141 1.04593 -3.13933 1.08620 -3.10965 -1.01172 3.11411 -1.08174 1.01619 3.13711 -0.00441 -0.00166 3.14001 -3.13551 0.00940 0.00309 -3.13519 3.14103 -0.00073 -0.00064 3.14078 -1.06881 1.05047 3.13310 2.07286 -2.09104 -0.00841 -0.00217 3.14145 3.13603 -0.00355 -3.14013 0.00010 0.00163 -3.14133 -0.00013 -3.14035 3.13944 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.007959 0.001998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.027411e-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 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 16 16 16 17 17 18 15 11 8 11 29 11 12 33 6 7 19 20 8 21 22 9 23 24 25 26 10 27 28 30 31 32 13 14 15 16 17 34 18 35 36 37 18 38 39 1.8398 1.2674 1.4737 1.3956 1.0206 1.4122 1.4201 1.0208 1.5452 1.5454 1.1112 1.1108 1.5467 1.1072 1.1094 1.546 1.1102 1.1098 1.1033 1.1077 1.544 1.1094 1.1095 1.1064 1.1063 1.1055 1.4377 1.4199 1.4122 1.5176 1.4085 1.0908 1.4076 1.109 1.109 1.0999 1.4115 1.0951 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 11 11 12 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 3 3 3 6 6 25 7 7 7 10 10 27 9 9 9 30 30 31 2 2 3 4 4 13 12 12 15 12 12 17 1 1 13 13 13 13 35 35 36 14 14 18 15 15 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 29 29 12 33 33 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 30 31 32 31 32 32 3 4 4 13 14 14 15 16 16 17 34 34 13 18 18 35 36 37 36 37 37 18 38 38 17 39 39 120.7417 118.1415 120.7201 128.0034 116.7565 115.2326 112.9611 109.4308 109.6951 109.2151 108.7372 106.5995 114.1766 110.0339 109.2088 108.5769 107.9057 106.6518 113.4003 109.2468 109.2559 109.2124 109.2775 106.1955 113.7976 106.4908 108.3956 109.615 110.151 108.1923 112.9313 109.1622 109.1952 109.5522 109.5015 106.2796 110.9855 110.9937 111.5148 107.5891 107.7957 107.7914 122.3767 124.5389 113.0816 116.7053 122.3411 120.9533 116.5145 120.4644 123.0211 119.6171 118.9531 121.4295 119.5613 116.5679 123.8708 111.6576 111.6753 110.9662 108.297 106.9862 107.0235 121.1731 119.407 119.4198 117.871 120.5495 121.5795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 29 29 29 8 8 29 29 12 12 33 33 11 11 33 33 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 4 4 14 14 4 4 13 13 12 12 16 16 12 12 12 15 15 15 12 12 34 34 1 1 13 13 14 14 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 25 26 6 25 26 2 4 2 4 2 3 2 3 13 14 13 14 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 10 27 28 10 27 28 10 27 28 30 31 32 30 31 32 30 31 32 15 16 15 16 17 34 17 34 1 18 1 18 35 36 37 35 36 37 18 38 18 38 17 39 17 39 15 39 15 94.7901 -26.0861 -142.2913 -78.0317 161.0921 44.8869 1.6477 -178.9404 174.2839 -6.3043 -2.6846 177.9184 176.2587 -3.1382 -179.612 0.209 1.431 -178.748 178.9549 -58.6744 58.0717 57.0524 179.4231 -63.8309 -59.565 62.8057 179.5518 -179.514 -57.4488 58.3305 -57.4901 64.575 -179.6457 58.4664 -179.4684 -63.6891 64.7332 -176.155 -57.2194 -58.4305 60.6812 179.6169 -173.6625 -54.5507 64.385 -179.8645 58.0145 -57.7846 58.0512 -64.0698 -179.8689 -57.721 -179.842 64.3589 -59.6791 59.9155 -179.8817 62.2228 -178.1826 -57.9798 178.4132 -61.9922 58.2106 179.7272 -0.2662 -0.0964 179.9102 -179.6372 0.5694 0.1764 -179.6171 179.9682 -0.0398 -0.0386 179.9534 -61.2403 60.1802 179.4994 118.7667 -119.8128 -0.4936 -0.1215 179.9892 179.6666 -0.2226 -179.9149 0.0073 0.0929 -179.9849 -0.0097 -179.9311 179.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61559999999986 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5.796623 7.467950 5.019232 8.338427 9.557826 2.545688 0.000000 2.818249 4.420119 4.743953 2.432878 7.254835 6.915836 8.338933 6.156551 9.013907 10.233136 3.790064 1.437723 0.000000 4.637853 2.896170 4.419877 2.487994 7.006749 6.192514 8.011394 5.482194 9.043905 10.168018 3.050416 1.419869 2.486564 0.000000 1.839790 5.358926 6.047932 3.706288 8.543431 8.136662 9.553255 7.412158 10.246672 11.393301 4.962598 2.423624 1.412151 2.798813 0.000000 3.163859 5.179724 4.791417 2.845630 7.069450 7.020668 8.189902 6.265001 8.641477 9.918332 4.236810 2.565651 1.517590 3.874005 2.575455 0.000000 4.089574 4.246698 5.816403 3.761150 8.347164 7.558002 9.283218 6.888441 10.277618 11.341061 4.456066 2.444669 2.855422 1.408456 2.414755 4.372947 0.000000 2.771741 5.334740 6.533507 4.260315 9.058738 8.453486 10.009002 7.764015 10.849915 11.930716 5.271781 2.840898 2.488172 2.456436 1.407570 3.886072 1.411472 0.000000 10.446392 5.387326 3.487889 5.599321 1.111153 2.182772 2.180229 2.823906 2.808931 4.249170 4.765240 6.961954 7.798810 7.696101 9.144851 7.472703 9.066544 9.740546 0.000000 8.984306 4.603716 2.830980 4.425514 1.110783 2.185911 2.173734 2.847352 2.808909 4.244475 3.843974 5.680578 6.426343 6.471076 7.726158 6.131602 7.770284 8.348043 1.781489 0.000000 9.277325 3.214240 2.767432 4.349575 2.187607 1.107219 2.820522 2.170135 4.266347 5.286023 3.215624 5.396707 6.567506 5.630562 7.684010 6.850285 6.933435 7.881152 3.102087 2.542829 0.000000 10.709220 4.280161 3.453298 5.553186 2.178613 1.109429 2.803770 2.162956 4.245021 5.264805 4.291262 6.745403 7.926860 7.018165 9.120423 8.082639 8.373588 9.355449 2.534733 3.098639 1.777854 0.000000 11.803904 6.292195 5.131255 7.039156 2.179911 2.799843 1.110172 4.244669 2.179932 2.803192 6.062339 8.220251 9.190028 8.657751 10.398383 9.113979 9.950490 10.774611 2.537787 3.091093 3.136476 2.568673 0.000000 10.531761 5.640183 4.708175 6.146824 2.179751 2.806771 1.109798 4.260103 2.180498 2.801473 5.369903 7.168966 8.058098 7.593596 9.176709 8.048429 8.790182 9.537489 3.095574 2.524327 2.595586 3.131940 1.775224 0.000000 9.135187 2.409923 2.076626 3.930758 3.534514 2.180702 4.753560 1.103320 6.086288 7.328297 2.555429 5.054833 6.326431 5.254885 7.473899 6.660144 6.628973 7.644318 3.810198 3.860334 2.503124 2.453864 4.878578 4.919613 0.000000 9.558564 3.771663 2.104551 4.397010 2.835579 2.190820 4.271006 1.107656 5.308976 6.707417 3.312568 5.749806 6.780549 6.329162 8.088905 6.709950 7.734010 8.539675 2.610776 3.179052 3.093325 2.529195 4.452339 4.804191 1.790897 0.000000 11.872060 7.558486 5.775850 7.548074 2.811638 4.248546 2.178697 5.294569 1.109387 2.181982 6.920200 8.804262 9.459132 9.587191 10.754964 8.977740 10.869478 11.425953 2.579510 3.137234 4.796248 4.432818 2.532603 3.094127 6.246547 5.189969 0.000000 10.606030 7.024577 5.401854 6.721912 2.810419 4.253027 2.179236 5.306021 1.109537 2.181439 6.321251 7.830310 8.361769 8.637506 9.577205 7.891160 9.817667 10.266485 3.128000 2.578285 4.461874 4.781845 3.094297 2.535921 6.278226 5.493384 1.775365 0.000000 7.380911 3.243693 1.020561 2.509080 3.094602 2.989455 4.548528 2.152267 5.300838 6.769407 2.108187 3.923523 4.684966 4.887303 6.067010 4.411522 6.230991 6.755127 3.293204 2.529422 3.349011 3.970094 5.243772 4.797160 2.979188 2.426041 5.420264 4.987038 0.000000 13.352527 8.655688 7.391243 9.072417 4.283650 5.306680 2.841466 6.722522 2.198080 1.106413 8.312230 10.188002 10.965942 10.718545 12.138662 10.718692 11.926313 12.610118 4.474162 4.809265 5.500795 5.184558 2.615912 3.161220 7.449513 6.859880 2.548806 3.108047 7.285771 0.000000 12.233874 8.192248 7.101740 8.394057 4.283594 5.311723 2.843405 6.732576 2.198129 1.106341 7.818607 9.354819 10.029362 9.874273 11.102738 9.820894 10.971638 11.564430 4.813365 4.462991 5.212012 5.489408 3.167740 2.616428 7.477573 7.094135 3.108350 2.546691 6.967749 1.785480 0.000000 12.988609 9.214775 7.742451 9.177769 4.781462 6.093545 3.539069 7.373736 2.204057 1.105484 8.667017 10.253628 10.816477 10.952652 11.980094 10.376715 12.103733 12.602190 4.936428 4.935292 6.277424 6.253991 3.818768 3.818836 8.250134 7.489428 2.529028 2.529771 7.422139 1.787142 1.787034 0.000000 5.207062 3.244915 2.448081 1.020766 4.988417 4.765501 6.254089 3.921645 6.937309 8.303594 2.081860 2.072342 2.527438 3.368068 3.929826 2.344382 4.516762 4.764375 5.383253 4.202737 4.704668 5.795718 7.067455 6.213264 4.353332 4.405935 7.228275 6.393243 2.183156 8.961423 8.298724 8.906146 0.000000 5.728639 2.152518 4.119725 2.718738 6.618888 5.617556 7.593511 4.941361 8.760389 9.853596 2.732457 2.169196 3.465108 1.090806 3.889475 4.733901 2.185375 3.450422 7.328376 6.242416 5.015843 6.331626 8.127377 7.168919 4.549048 5.847007 9.306285 8.481708 4.785496 10.306684 9.565682 10.712157 3.722281 0.000000 3.900152 5.150077 4.514757 2.852046 6.970049 6.901059 8.226315 5.962975 8.691208 10.061673 4.130334 2.902096 2.185194 4.241960 3.302946 1.108956 4.888664 4.533486 7.225103 6.092550 6.890881 7.922293 9.097973 8.223167 6.361540 6.251511 8.900319 8.001015 4.075581 10.811373 10.079234 10.520874 2.191651 4.985900 0.000000 3.912556 5.147577 4.471363 2.834309 6.339329 6.471959 7.360171 5.914102 7.704657 8.942179 4.108915 2.895260 2.185416 4.238155 3.309023 1.108958 4.888861 4.537712 6.778453 5.333681 6.297704 7.566932 8.337321 7.209282 6.450975 6.378139 8.073834 6.900084 3.973477 9.784966 8.835263 9.358555 2.185356 4.981787 1.797704 0.000000 2.562514 6.241510 5.877410 3.932731 8.050033 8.080134 9.121267 7.350699 9.468859 10.708054 5.331421 3.479410 2.169674 4.655552 2.685319 1.099927 4.882841 4.092001 8.436646 7.070209 7.899899 9.152085 10.080839 8.965474 7.758518 7.765693 9.803671 8.649850 5.447287 11.558814 10.591586 11.095997 3.433965 5.608490 1.775475 1.775904 0.000000 4.941967 4.666698 6.518695 4.650178 8.974031 8.062761 9.843001 7.445102 10.922716 11.921241 5.126734 3.435123 3.950518 2.167405 3.410352 5.468032 1.095096 2.170253 9.732510 8.486364 7.368150 8.787948 10.436357 9.291114 7.054247 8.332908 11.552720 10.529274 7.043981 12.449746 11.502082 12.733668 5.486176 2.515068 5.962925 5.963500 5.958881 0.000000 2.873551 6.348848 7.623412 5.352721 10.117985 9.507429 11.027227 8.839159 11.855474 12.894341 6.350057 3.933569 3.468423 3.452810 2.176938 4.752244 2.191322 1.092778 10.818467 9.400946 8.898449 10.396410 11.795031 10.513588 8.687461 9.622932 12.459301 11.252715 7.845144 13.586514 12.483489 13.555086 5.834403 4.364717 5.424015 5.430373 4.764776 2.521760 0.000000 0.6349781 0.1133260 0.1039094 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= 212 212 212 212 212 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 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= 11935 NPrTT= 59093 LenC2= 9746 LenP2D= 30265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.62D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1189.35923294713 -1189.34997683699 0.009256110138 -1189.68586845580 -0.335891618813 -1189.59382998822 0.092038467587 -1189.80237928624 -0.208549298026 -1189.83448219466 -0.032102908413 -1189.83520847263 -0.000726277971 -1189.83539052905 -0.000182056423 -1189.83541491851 -0.000024389460 -1189.83541713659 -0.000002218076 -1189.83531546298 0.000101673610 -1189.83531584151 -0.000000378534 -1189.83531577734 0.000000064172 -1189.83531600011 -0.000000222776 -1189.83531601035 -0.000000010236 -1189.83531601046 -0.000000000108 -1189.83531601056 -0.000000000104 -1189.83531601055 0.000000000007 -1189.83531601 18 1.185438431003e+03 -5.492226869937e+03 1.766441450419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39815767e+00 -7.99027112e-01 -6.27663733e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031315125 -0.031793656 -0.012180822 -0.005617897 0.051512214 0.037170319 -0.001329405 0.005694867 0.014153438 -0.000491093 0.003295583 -0.002301872 0.000925952 0.003523717 0.004272732 0.000070642 0.003880286 0.001678884 0.000047099 -0.003398429 -0.004385168 -0.006647851 0.012154224 -0.007275486 0.000851041 -0.000508793 0.000327017 0.004315170 -0.004840622 -0.000296433 0.008911333 -0.052550346 -0.043931004 0.012827103 -0.003359410 -0.005248494 0.003987265 0.004027030 0.001379087 0.009661097 0.014936183 0.009065963 0.016647381 0.020601110 0.009272571 0.001925156 -0.008554784 -0.008309823 -0.003226244 0.004089233 0.004619217 -0.007938849 0.002134023 0.005799036 0.001123084 0.001240781 -0.000468610 -0.001543810 -0.003471005 0.000191932 -0.001541588 -0.000198728 -0.001579009 0.001347793 -0.000202929 -0.001981077 0.001002374 0.001524908 -0.000999047 -0.001444516 -0.001219601 0.000375431 -0.001258680 -0.010568646 -0.003854019 0.000685436 -0.000690733 0.004204791 0.000168647 0.001339786 -0.000492961 -0.001490957 -0.000320747 0.000142430 -0.002475132 -0.004472875 -0.003955512 0.003658738 0.005366952 0.001611196 -0.004240606 -0.001875964 0.004854317 0.004137720 -0.005234268 -0.001572587 0.002984008 0.006178888 0.004255256 -0.002794445 -0.005090489 -0.002962823 0.002823608 -0.000917067 -0.002604427 0.000126759 -0.002317533 -0.000377601 -0.000625507 -0.000718914 -0.001531753 -0.000692916 0.001862163 0.002010129 -0.003552785 -0.001056408 0.000924777 0.052550346 0.010874750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1189.85211330021 -1189.85212187516 -0.000008574947 -1189.85212184162 0.000000033545 -1189.85212190241 -0.000000060799 -1189.85212190790 -0.000000005481 -1189.85212190963 -0.000000001734 -1189.85212190972 -0.000000000087 -1189.85212190972 -0.000000000003 -1189.85212191 8 1.184771609317e+03 -5.462651826813e+03 1.752034964445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698741 -18.733804 -14.044488 -14.029743 -10.034188 -9.962949 -9.961033 -9.935134 -9.930330 -9.909954 -9.908844 -9.908132 -9.897525 -9.897100 -9.895780 -9.893151 -9.891952 -9.882795 -9.177817 -7.003337 -6.989926 -6.989704 -0.964339 -0.872435 -0.844781 -0.801740 -0.751219 -0.730277 -0.711985 -0.695135 -0.668385 -0.643893 -0.631356 -0.597505 -0.570848 -0.548179 -0.539495 -0.526313 -0.516615 -0.506691 -0.480504 -0.443503 -0.431591 -0.419687 -0.414468 -0.406656 -0.394701 -0.390889 -0.385966 -0.379181 -0.375399 -0.370006 -0.359970 -0.357662 -0.351453 -0.339692 -0.333739 -0.325577 -0.322973 -0.314626 -0.306466 -0.297836 -0.292735 -0.287826 -0.279516 -0.276156 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2.367555 2.806858 2.762900 2.783012 2.843721 3.039243 2.718956 2.783383 2.970817 3.005832 2.829670 2.850395 2.927813 3.022667 2.940864 3.033213 2.883750 2.834125 2.846575 2.821603 2.938896 2.594842 2.618713 2.800061 2.585667 2.817000 2.691436 2.771755 2.677025 2.586872 2.784034 2.546836 2.755999 3.079131 2.997953 2.953551 2.960578 2.720823 2.763907 3.054967 3.194297 3.352913 3.338644 3.297644 5.003613 16.518944 16.580576 16.513979 34.876845 57.409861 57.394756 57.416300 57.406919 57.411868 57.408780 57.404425 57.396884 57.390485 57.394388 57.379568 57.371311 57.396056 57.383591 80.072233 80.073053 105.845602 561.962261 1.184771609317D+03 PT6988.100S 2018-04-22T18:09:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.021390 -0.250129 -0.393011 -0.501946 -0.360071 -0.379017 -0.348906 -0.414220 -0.358178 -0.706345 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69874 -18.73380 -14.04449 -14.02974 -10.03419 -9.96295 -9.96103 -9.93513 -9.93033 -9.90995 -9.90884 -9.90813 -9.89753 -9.89710 -9.89578 -9.89315 -9.89195 -9.88280 -9.17782 -7.00334 -6.98993 -6.98970 -0.96434 -0.87244 -0.84478 -0.80174 -0.75122 -0.73028 -0.71198 -0.69514 -0.66838 -0.64389 -0.63136 -0.59751 -0.57085 -0.54818 -0.53949 -0.52631 -0.51662 -0.50669 -0.48050 -0.44350 -0.43159 -0.41969 -0.41447 -0.40666 -0.39470 -0.39089 -0.38597 -0.37918 -0.37540 -0.37001 -0.35997 -0.35766 -0.35145 -0.33969 -0.33374 -0.32558 -0.32297 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-0.47817 2.91631 0.39241 0.63909 1.80641 0.21841 -0.12148 0.12304 -0.18551 0.23270 -0.52546 -0.71281 0.36137 -0.50725 -0.07697 -0.16571 -0.10584 0.09290 -0.39215 -0.27403 0.17428 -0.72228 -0.40536 0.16927 -0.44919 0.24400 -0.10048 0.76011 0.24381 -1.10131 1.61285 0.50408 0.01043 -0.11625 -0.03774 0.16814 -0.10537 -0.29269 -0.06040 -0.23125 -1.82190 -0.36326 -0.75878 0.91817 1.89772 0.28269 1.32436 1.34639 -0.37164 -1.88268 -2.18504 -0.71956 0.88831 0.59625 -0.05948 0.00024 -0.06452 0.08773 -0.27066 -0.06678 0.00722 -0.00220 -0.02820 -0.01610 0.18548 0.00364 -0.06333 -0.00321 0.02588 0.00048 -0.00314 0.02253 0.09361 -0.02878 -0.02384 0.00373 -0.05514 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97464 1.01014 1.08575 0.93245 1.79451 1.79191 1.80120 0.22813 0.22842 0.22774 0.81639 0.78218 0.90001 0.82051 0.77572 0.94792 1.13250 0.85922 0.97004 0.85826 1.27600 1.05519 1.05801 0.44130 0.30545 0.33494 1.15912 0.83123 0.81853 0.70824 0.97614 1.03701 1.10439 0.17824 0.26135 0.34325 1.15908 0.83120 0.81634 0.75018 0.99361 1.05601 1.08315 0.19843 0.28301 0.33294 1.17431 0.81424 0.72458 0.61048 0.88644 0.87965 0.88527 0.13401 0.10513 0.15539 1.17431 0.81422 0.72559 0.61308 0.88825 0.87826 0.88982 0.11236 0.10921 0.15166 1.17432 0.81424 0.72527 0.61264 0.88567 0.88016 0.88434 0.11896 0.10139 0.14697 1.17432 0.81424 0.73112 0.64059 0.81953 0.88287 0.92819 0.07256 0.15337 0.17993 1.17431 0.81428 0.72457 0.60683 0.88571 0.87673 0.88624 0.11968 0.12218 0.14378 1.17426 0.81437 0.72501 0.68461 0.89370 0.91283 0.89300 0.18775 0.22092 0.18622 1.17448 0.81442 0.79159 0.11940 0.84263 0.83051 0.82052 0.11558 0.10967 0.09653 1.17439 0.81399 0.76292 0.35515 0.80648 0.89703 0.86343 -0.03432 -0.02422 0.03913 1.17431 0.81398 0.74666 0.37527 0.88327 0.86301 0.85599 -0.11703 0.01728 0.07677 1.17433 0.81408 0.75080 0.54761 0.91482 0.88625 0.83285 0.08245 0.19661 0.15761 1.17451 0.81385 0.74476 0.71560 0.85242 0.79279 0.88033 0.01533 0.10018 0.16115 1.17417 0.81430 0.71933 0.73746 0.93421 0.91159 0.89165 0.26940 0.20524 0.17013 1.17441 0.81412 0.75465 0.54016 0.89402 0.86269 0.84947 0.00750 0.12390 0.19535 1.17435 0.81412 0.75103 0.51682 0.92427 0.85828 0.84339 0.17849 0.08349 0.12462 0.51339 0.30145 0.51439 0.30116 0.51158 0.26178 0.51210 0.28951 0.51298 0.29945 0.51305 0.29362 0.50833 0.23231 0.51461 0.27612 0.51411 0.29225 0.51407 0.29372 0.49912 0.21524 0.51077 0.27872 0.51076 0.27769 0.51126 0.27276 0.49955 0.18727 0.50415 0.18347 0.50721 0.26227 0.50741 0.26490 0.50535 0.22752 0.51494 0.25377 0.51175 0.23258 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 Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.085477 -0.290900 -0.417510 -0.503947 -0.369505 -0.356739 -0.343964 -0.396715 -0.354323 -0.692683 0.284672 0.346014 0.310490 -0.357409 -0.250914 -0.827469 -0.216269 -0.268879 0.185155 0.184442 0.226642 0.198386 0.187568 0.193323 0.259364 0.209272 0.193637 0.192211 0.285638 0.210505 0.211550 0.215970 0.313175 0.312383 0.230523 0.227684 0.267130 0.231294 0.255673 0.00000 1.48034067e+00 -5.96234382e-01 -9.83599803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7627 -1.5155 -2.5001 4.7649 -120.2686 -123.3337 -111.5907 -3.2018 -6.3944 1.9976 -1.8709 -4.9361 6.8070 -3.2018 -6.3944 1.9976 123.0985 53.6125 12.0844 35.9095 69.8634 31.0477 10.3049 21.6082 1.3761 -13.5952 -11620.2716 -1744.4553 -683.5826 -319.3385 -387.2475 -204.1953 -40.0219 -168.5531 -28.6825 -2240.6634 -1982.7079 -397.1812 24.5232 -60.4920 -75.2137 0 -1189.8521219 6.075E-9 9.033E-6 -1.3909927,-3.6698428,5.0608355,-2.3804586,-4.754051,1.4851351 C01 [X(C14H21Cl1N2O1)] 1.4803407 -0.5962344 -0.9835998 @ 0.000005882 -0.000000979 -0.000005350 -0.000000493 -0.000008510 0.000008650 -0.000030584 -0.000006393 -0.000037415 0.000037251 0.000024691 -0.000003816 -0.000003858 -0.000000310 0.000006521 -0.000009136 -0.000005574 0.000012491 -0.000003814 0.000008848 -0.000004587 0.000022583 0.000005213 0.000009304 0.000002326 0.000002609 0.000001391 0.000001947 0.000006810 0.000001306 -0.000022662 -0.000017585 0.000012575 0.000001082 -0.000002976 0.000004730 0.000002170 -0.000001065 0.000007452 -0.000017792 -0.000001429 -0.000009297 -0.000005082 0.000005733 -0.000000882 -0.000008548 -0.000014768 -0.000012355 0.000000095 -0.000010060 -0.000009497 0.000012426 -0.000010490 -0.000003242 0.000003497 0.000006461 -0.000000906 0.000002902 0.000002793 0.000004142 0.000000094 0.000001167 -0.000000563 -0.000002701 0.000006622 0.000004414 0.000000472 -0.000001357 0.000003353 -0.000001692 0.000002230 0.000005378 0.000005422 0.000013963 0.000008626 -0.000010101 -0.000006480 0.000009928 0.000003454 0.000002629 0.000002151 -0.000000510 0.000002921 0.000000938 0.000007851 -0.000001712 -0.000001448 -0.000000878 0.000000588 0.000003298 0.000000038 0.000002357 -0.000002565 -0.000001048 0.000005946 -0.000001356 -0.000001470 -0.000001901 -0.000004290 -0.000000414 -0.000006222 0.000006820 0.000004506 -0.000001703 -0.000004880 0.000005737 0.000003498 0.000000199 0.000005775 0.000007683 -0.000003506 -0.000002655 -0.000008856 -0.000002101 -0.000002074 -0.000004392 -0.000005612 247.61559999999986 AuxInfo=1/0/N:10,16,9,7,5,6,17,18,14,8,13,15,12,11,1,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:39ClO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s9;s2s3s4;s4;s12;s12;s1s13;s13;s14;s15s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s14;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000295479 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61559999999986 0 1 AuxInfo=1/0/N:10,16,9,7,5,6,17,18,14,8,13,15,12,11,1,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:39ClO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s9;s2s3s4;s4;s12;s12;s1s13;s13;s14;s15s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s14;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21307.inp" -scrdir="/scratch/" chk=000295479-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 000295479 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000124 0.000041 0.081873 0.027609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.9931218497 230 528 230 72 72 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 0 247.61559999999986 AuxInfo=1/0/N:10,16,9,7,5,6,17,18,14,8,13,15,12,11,1,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:39ClO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s9;s2s3s4;s4;s12;s12;s1s13;s13;s14;s15s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s14;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.131126 0.000000 7.540424 2.334164 0.000000 5.249837 2.372771 2.342493 0.000000 9.901295 4.770186 3.143086 5.082226 0.000000 9.679551 3.616642 2.530592 4.574614 1.545157 0.000000 10.883175 5.869650 4.565945 6.301474 1.545447 2.576630 0.000000 8.968537 2.834613 1.473749 3.726475 2.595669 1.546732 3.970901 0.000000 11.392321 7.134430 5.575117 7.172263 2.583839 3.962842 1.545978 5.179242 0.000000 12.519968 8.314231 6.974191 8.478745 3.961334 5.152228 2.575640 6.514563 1.543968 0.000000 6.602573 1.267396 1.395606 1.412180 4.230174 3.410032 5.480644 2.494468 6.564307 7.860823 0.000000 4.135825 3.006487 3.715082 1.420115 6.363407 5.796623 7.467950 5.019233 8.338427 9.557827 2.545688 0.000000 2.818250 4.420118 4.743953 2.432877 7.254834 6.915836 8.338932 6.156551 9.013907 10.233136 3.790064 1.437723 0.000000 4.637853 2.896170 4.419878 2.487994 7.006749 6.192515 8.011394 5.482195 9.043905 10.168019 3.050416 1.419869 2.486563 0.000000 1.839790 5.358926 6.047933 3.706288 8.543432 8.136663 9.553255 7.412159 10.246672 11.393302 4.962599 2.423624 1.412152 2.798813 0.000000 3.163859 5.179724 4.791418 2.845629 7.069449 7.020668 8.189902 6.265001 8.641477 9.918333 4.236810 2.565651 1.517590 3.874004 2.575455 0.000000 4.089574 4.246698 5.816403 3.761150 8.347164 7.558002 9.283218 6.888441 10.277618 11.341061 4.456066 2.444669 2.855422 1.408456 2.414754 4.372946 0.000000 2.771741 5.334740 6.533508 4.260315 9.058738 8.453486 10.009002 7.764015 10.849915 11.930717 5.271781 2.840898 2.488172 2.456436 1.407569 3.886072 1.411472 0.000000 10.446392 5.387326 3.487889 5.599322 1.111154 2.182772 2.180229 2.823906 2.808931 4.249170 4.765240 6.961955 7.798810 7.696102 9.144852 7.472703 9.066545 9.740546 0.000000 8.984306 4.603717 2.830980 4.425514 1.110782 2.185911 2.173734 2.847352 2.808909 4.244475 3.843974 5.680579 6.426343 6.471077 7.726159 6.131602 7.770285 8.348044 1.781489 0.000000 9.277325 3.214241 2.767432 4.349575 2.187607 1.107219 2.820522 2.170135 4.266347 5.286023 3.215623 5.396707 6.567506 5.630563 7.684010 6.850285 6.933435 7.881153 3.102087 2.542829 0.000000 10.709220 4.280162 3.453298 5.553187 2.178613 1.109430 2.803770 2.162956 4.245021 5.264805 4.291262 6.745403 7.926860 7.018166 9.120423 8.082639 8.373588 9.355449 2.534733 3.098639 1.777854 0.000000 11.803903 6.292195 5.131255 7.039156 2.179911 2.799843 1.110172 4.244669 2.179932 2.803192 6.062338 8.220251 9.190027 8.657751 10.398383 9.113979 9.950490 10.774611 2.537787 3.091093 3.136475 2.568673 0.000000 10.531761 5.640183 4.708175 6.146824 2.179752 2.806771 1.109798 4.260103 2.180498 2.801473 5.369903 7.168966 8.058097 7.593596 9.176709 8.048428 8.790183 9.537489 3.095574 2.524327 2.595586 3.131940 1.775224 0.000000 9.135186 2.409924 2.076626 3.930758 3.534514 2.180702 4.753560 1.103320 6.086288 7.328297 2.555428 5.054832 6.326431 5.254885 7.473899 6.660143 6.628973 7.644318 3.810198 3.860334 2.503124 2.453864 4.878578 4.919613 0.000000 9.558564 3.771664 2.104551 4.397010 2.835579 2.190820 4.271006 1.107655 5.308976 6.707417 3.312569 5.749807 6.780549 6.329162 8.088906 6.709950 7.734010 8.539675 2.610776 3.179051 3.093325 2.529195 4.452339 4.804191 1.790897 0.000000 11.872059 7.558486 5.775850 7.548074 2.811638 4.248546 2.178698 5.294569 1.109387 2.181983 6.920199 8.804262 9.459131 9.587191 10.754964 8.977739 10.869478 11.425953 2.579511 3.137234 4.796249 4.432819 2.532604 3.094128 6.246547 5.189969 0.000000 10.606029 7.024577 5.401854 6.721912 2.810419 4.253027 2.179236 5.306022 1.109537 2.181439 6.321251 7.830310 8.361769 8.637507 9.577205 7.891161 9.817668 10.266486 3.128001 2.578286 4.461875 4.781845 3.094297 2.535921 6.278226 5.493384 1.775365 0.000000 7.380911 3.243693 1.020561 2.509080 3.094602 2.989455 4.548528 2.152268 5.300838 6.769408 2.108187 3.923523 4.684965 4.887304 6.067010 4.411522 6.230991 6.755127 3.293205 2.529423 3.349012 3.970094 5.243772 4.797160 2.979188 2.426041 5.420265 4.987039 0.000000 13.352527 8.655688 7.391243 9.072416 4.283650 5.306679 2.841466 6.722521 2.198080 1.106413 8.312230 10.188002 10.965942 10.718545 12.138662 10.718692 11.926314 12.610119 4.474162 4.809265 5.500795 5.184558 2.615912 3.161220 7.449513 6.859879 2.548806 3.108047 7.285771 0.000000 12.233874 8.192249 7.101740 8.394058 4.283594 5.311723 2.843406 6.732577 2.198129 1.106341 7.818607 9.354820 10.029362 9.874273 11.102739 9.820895 10.971639 11.564430 4.813366 4.462992 5.212012 5.489408 3.167740 2.616428 7.477573 7.094135 3.108350 2.546691 6.967750 1.785481 0.000000 12.988609 9.214775 7.742450 9.177769 4.781461 6.093545 3.539068 7.373736 2.204057 1.105484 8.667017 10.253628 10.816477 10.952652 11.980094 10.376715 12.103733 12.602190 4.936428 4.935292 6.277424 6.253991 3.818768 3.818836 8.250134 7.489428 2.529027 2.529771 7.422140 1.787142 1.787034 0.000000 5.207062 3.244915 2.448081 1.020765 4.988417 4.765501 6.254089 3.921646 6.937309 8.303595 2.081860 2.072343 2.527438 3.368069 3.929827 2.344382 4.516762 4.764375 5.383254 4.202737 4.704668 5.795718 7.067455 6.213264 4.353332 4.405935 7.228275 6.393243 2.183155 8.961424 8.298724 8.906146 0.000000 5.728638 2.152517 4.119726 2.718738 6.618888 5.617557 7.593511 4.941362 8.760389 9.853596 2.732457 2.169196 3.465107 1.090806 3.889475 4.733900 2.185375 3.450422 7.328377 6.242417 5.015844 6.331626 8.127377 7.168919 4.549048 5.847007 9.306286 8.481708 4.785496 10.306685 9.565683 10.712157 3.722281 0.000000 3.900151 5.150077 4.514758 2.852046 6.970049 6.901059 8.226315 5.962976 8.691208 10.061673 4.130335 2.902096 2.185194 4.241960 3.302947 1.108956 4.888664 4.533486 7.225103 6.092550 6.890881 7.922294 9.097973 8.223167 6.361540 6.251511 8.900319 8.001015 4.075581 10.811373 10.079235 10.520874 2.191651 4.985900 0.000000 3.912555 5.147576 4.471364 2.834308 6.339328 6.471959 7.360170 5.914102 7.704657 8.942179 4.108914 2.895259 2.185416 4.238154 3.309023 1.108958 4.888861 4.537712 6.778453 5.333681 6.297704 7.566932 8.337320 7.209282 6.450975 6.378140 8.073834 6.900084 3.973477 9.784966 8.835263 9.358555 2.185356 4.981787 1.797704 0.000000 2.562514 6.241510 5.877410 3.932730 8.050033 8.080134 9.121267 7.350699 9.468859 10.708054 5.331422 3.479411 2.169674 4.655552 2.685319 1.099927 4.882841 4.092001 8.436646 7.070209 7.899899 9.152085 10.080839 8.965474 7.758518 7.765694 9.803670 8.649851 5.447287 11.558815 10.591587 11.095997 3.433965 5.608490 1.775475 1.775905 0.000000 4.941968 4.666698 6.518695 4.650178 8.974031 8.062761 9.843001 7.445103 10.922717 11.921241 5.126735 3.435123 3.950518 2.167405 3.410352 5.468033 1.095097 2.170254 9.732510 8.486364 7.368151 8.787948 10.436356 9.291114 7.054247 8.332908 11.552720 10.529275 7.043982 12.449747 11.502082 12.733668 5.486177 2.515068 5.962925 5.963500 5.958881 0.000000 2.873551 6.348847 7.623413 5.352721 10.117985 9.507429 11.027226 8.839160 11.855474 12.894341 6.350057 3.933568 3.468423 3.452809 2.176937 4.752244 2.191322 1.092777 10.818467 9.400946 8.898448 10.396410 11.795030 10.513587 8.687460 9.622932 12.459301 11.252714 7.845144 13.586513 12.483489 13.555085 5.834403 4.364716 5.424015 5.430372 4.764776 2.521760 0.000000 C14H21ClN2O 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 0 247.61559999999986 AuxInfo=1/0/N:10,16,9,7,5,6,17,18,14,8,13,15,12,11,1,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:39ClO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s9;s2s3s4;s4;s12;s12;s1s13;s13;s14;s15s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s14;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6349781 0.1133260 0.1039094 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= 11935 NPrTT= 59093 LenC2= 9746 LenP2D= 30265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.62D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1189.39197170830 -1189.30920400198 0.082767706320 -1189.67705521971 -0.367851217730 -1189.61237041179 0.064684807912 -1189.79461534583 -0.182244934032 -1189.85084606906 -0.056230723230 -1189.85156187692 -0.000715807863 -1189.85204987430 -0.000487997379 -1189.85207600989 -0.000026135590 -1189.85207807701 -0.000002067118 -1189.85202934448 0.000048732530 -1189.85202953277 -0.000000188297 -1189.85202955082 -0.000000018048 -1189.85202977614 -0.000000225320 -1189.85202979318 -0.000000017039 -1189.85202979427 -0.000000001084 -1189.85202979435 -0.000000000080 -1189.85202979438 -0.000000000034 -1189.85202979 18 1.184771892473e+03 -5.462652237733e+03 1.752035193616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037513. 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= 26565 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= 1.14D-14 1.00D-09 XBig12= 3.57D+02 1.27D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 7.36D+01 2.23D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.92D-01 4.92D-02. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 7.79D-05 9.52D-04. 63 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.34D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 2.10D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 9.10D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.409 21.472 168.205 23.511 -23.605 139.544 371.221 52.430 301.880 57.216 -73.012 251.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2504.500S 2018-04-22T18:19:59.000+02:00 -100.69874 -18.73378 -14.04449 -14.02973 -10.03417 -9.96294 -9.96104 -9.93513 -9.93033 -9.90996 -9.90884 -9.90813 -9.89752 -9.89710 -9.89578 -9.89315 -9.89195 -9.88280 -9.17782 -7.00334 -6.98993 -6.98971 -0.96433 -0.87243 -0.84477 -0.80173 -0.75121 -0.73028 -0.71199 -0.69513 -0.66839 -0.64389 -0.63136 -0.59750 -0.57085 -0.54818 -0.53949 -0.52631 -0.51662 -0.50669 -0.48049 -0.44349 -0.43159 -0.41969 -0.41446 -0.40665 -0.39470 -0.39089 -0.38597 -0.37918 -0.37541 -0.37001 -0.35997 -0.35765 -0.35145 -0.33969 -0.33374 -0.32558 -0.32297 -0.31462 -0.30647 -0.29783 -0.29274 -0.28783 -0.27952 -0.27615 -0.26487 -0.26278 -0.22141 -0.21606 -0.21463 -0.19220 -0.04263 -0.03686 -0.01547 0.01169 0.01997 0.06828 0.08281 0.08957 0.09510 0.09857 0.10614 0.10769 0.11392 0.12555 0.13412 0.13600 0.13802 0.14257 0.14633 0.15209 0.15884 0.16412 0.16896 0.17283 0.17370 0.17499 0.18341 0.18732 0.19102 0.19778 0.20692 0.21501 0.21592 0.21822 0.22967 0.23531 0.23795 0.24389 0.26129 0.26580 0.27537 0.27578 0.28268 0.28496 0.29198 0.30069 0.30472 0.31050 0.31397 0.32474 0.33387 0.33568 0.34192 0.34713 0.34891 0.36050 0.36452 0.36822 0.37517 0.37854 0.38072 0.39126 0.40694 0.41236 0.41360 0.41817 0.42271 0.43404 0.44017 0.46387 0.46932 0.47883 0.48607 0.49546 0.50373 0.51637 0.52351 0.52936 0.53737 0.54984 0.56979 0.60789 0.61785 0.62622 0.63752 0.64477 0.67889 0.69215 0.69947 0.70816 0.72514 0.73682 0.77985 0.79001 0.80137 0.81697 0.84958 0.85967 0.88412 0.90305 0.90790 0.92043 0.93364 0.94386 0.95730 0.98212 0.99335 1.00018 1.01540 1.01839 1.03562 1.04476 1.05589 1.07754 1.07913 1.08073 1.08881 1.11321 1.11685 1.14132 1.14490 1.16549 1.17027 1.19883 1.21016 1.21716 1.22105 1.25244 1.30037 1.34336 1.36956 1.42064 1.42892 1.47181 1.52040 1.72688 5.88515 5.91794 5.93133 8.84622 22.28677 22.39336 22.48025 22.55064 22.56052 22.57919 22.60279 22.62032 22.64127 22.64896 22.66496 22.67595 22.70166 22.78648 31.46632 31.51668 41.55801 217.75193 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 Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.085506 -0.291001 -0.417485 -0.504159 -0.369448 -0.356817 -0.343939 -0.396717 -0.354287 -0.692698 0.284934 0.346342 0.310033 -0.357373 -0.250701 -0.827544 -0.216235 -0.268977 0.185151 0.184423 0.226664 0.198394 0.187549 0.193318 0.259336 0.209287 0.193627 0.192196 0.285633 0.210504 0.211550 0.215972 0.313223 0.312378 0.230556 0.227710 0.267143 0.231291 0.255673 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 Cl O N N C C C C C C C C C C C C C C -0.085506 -0.291001 -0.131852 -0.190935 0.000126 0.068241 0.036928 0.071906 0.031537 -0.054673 0.284934 0.346342 0.310033 -0.044996 -0.250701 -0.102135 0.015056 -0.013304 0.00000 -1.42019841e+00 7.41951603e-01 -9.73339901e-01 2.48409408e+02 2.14721018e+01 1.68204717e+02 2.35108120e+01 -2.36050566e+01 1.39543577e+02 -11.8988 -7.6743 -1.9443 -0.0009 0.0003 0.0007 9.9408 18.4736 37.7175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.3581 17.1683 37.4217 42.1259 53.9445 74.4693 92.2696 110.7771 120.4937 130.4406 146.7670 189.0185 197.7594 207.9074 227.4197 244.8215 273.2505 282.5128 302.0179 330.7340 352.6797 368.3290 376.1830 416.6885 475.5194 498.6330 511.1613 546.7581 552.1049 585.1373 635.6162 703.3575 708.0438 715.4802 724.9719 750.1556 787.1362 790.5607 820.2931 838.3450 881.1431 885.4160 908.3598 918.6541 964.0698 988.0204 995.4232 1009.3329 1030.8157 1038.3221 1064.0103 1070.2986 1079.7828 1105.1920 1120.5537 1134.0927 1148.6296 1196.9796 1200.3645 1205.3957 1216.0645 1233.7288 1256.3099 1280.2918 1285.1896 1290.2046 1299.1183 1315.6346 1348.6265 1352.6759 1356.9724 1369.8111 1390.6244 1394.6485 1432.1385 1438.7997 1447.4591 1455.4092 1462.7601 1468.8747 1474.0872 1477.2960 1478.5261 1483.7825 1487.2272 1491.8188 1513.3901 1577.1591 1615.8119 1649.0341 2943.6644 2955.8833 2956.5275 2966.3915 2973.1271 2976.2472 2984.9900 2991.9443 3001.8253 3024.4031 3028.8745 3046.3701 3069.5725 3072.1814 3078.6326 3110.9152 3145.5957 3178.4443 3196.0931 3540.6923 3554.1448 4.1053 5.2719 1.8036 3.8519 4.6024 4.2086 4.1443 2.5385 2.2401 2.4939 3.0543 1.1324 4.5249 3.4616 1.1238 4.2381 4.7544 3.0998 3.2311 2.5973 1.5893 5.4642 4.4216 2.8917 3.8785 3.3884 2.6393 4.0910 2.0956 1.9845 5.6037 6.1322 3.1225 2.7279 1.1526 1.3118 1.4812 4.2188 1.5416 3.6793 1.7602 2.1252 1.3547 2.2502 1.6225 1.3059 1.6016 2.5406 2.7701 1.4827 2.3728 2.1155 2.3582 3.1040 2.5812 1.8507 1.6646 1.5846 1.5395 1.8435 1.8233 1.4515 1.2622 1.2375 1.0652 1.1691 2.2786 1.2984 1.5083 1.7220 3.0990 1.4665 1.2168 1.2804 2.4973 1.9449 1.2129 1.0869 1.0748 1.0743 1.3531 1.0423 1.0900 1.6907 1.0913 1.0461 2.0561 5.3322 6.4635 4.2137 1.0584 1.0411 1.0589 1.0594 1.0364 1.0631 1.0949 1.0669 1.1004 1.0982 1.1034 1.1012 1.1006 1.0994 1.0989 1.0926 1.0887 1.0953 1.0955 1.0759 1.0768 0.0000 0.0009 0.0015 0.0040 0.0079 0.0138 0.0208 0.0184 0.0192 0.0250 0.0388 0.0238 0.1043 0.0882 0.0342 0.1497 0.2092 0.1458 0.1736 0.1674 0.1165 0.4368 0.3687 0.2958 0.5167 0.4964 0.4063 0.7206 0.3764 0.4003 1.3339 1.7874 0.9223 0.8228 0.3569 0.4349 0.5407 1.5535 0.6112 1.5236 0.8052 0.9816 0.6586 1.1189 0.8885 0.7511 0.9350 1.5249 1.7342 0.9418 1.5827 1.4278 1.6200 2.2338 1.9096 1.4024 1.2940 1.3376 1.3069 1.5782 1.5887 1.3016 1.1737 1.1951 1.0366 1.1467 2.2658 1.3241 1.6163 1.8564 3.3622 1.6212 1.3864 1.4673 3.0178 2.3721 1.4972 1.3564 1.3550 1.3656 1.7323 1.3402 1.4039 2.1931 1.4221 1.3717 2.7745 7.8146 9.9426 6.7511 5.4035 5.3596 5.4534 5.4926 5.3976 5.5484 5.7480 5.6270 5.8421 5.9186 5.9641 6.0213 6.1101 6.1134 6.1365 6.2297 6.3470 6.5195 6.5933 7.9471 8.0139 0.7251 0.0940 0.0549 2.6813 9.5793 3.2502 0.6829 0.4841 0.0500 0.4791 3.6973 0.6612 1.3601 1.2727 0.0207 0.6304 4.6690 3.6980 1.8045 4.1724 32.4479 22.4764 4.9646 6.1005 0.2646 1.1667 0.9484 12.3775 76.1381 98.2001 17.5061 15.0702 11.1616 6.5740 7.9128 1.6941 69.6884 1.4344 4.6076 14.6459 6.0861 5.3482 4.1160 3.0221 0.8774 4.5847 45.0983 44.2404 8.9480 3.3744 7.6412 9.1088 1.6949 5.4479 3.7946 4.6365 9.9943 18.1587 8.3972 208.5267 40.2445 94.9652 4.4716 59.6567 1.0444 32.9450 46.9839 25.8999 13.5833 9.6640 58.5440 13.3013 12.1817 19.4996 100.4802 34.3262 28.0817 3.7631 5.2677 0.8198 278.2578 13.8820 9.7859 236.5272 23.2052 18.2819 357.3117 183.6749 38.2207 145.9107 15.1903 30.4487 2.9034 70.5755 33.9061 57.9016 14.0805 42.4915 0.4807 22.0201 20.1268 110.0415 90.2980 51.9117 7.7540 3.8184 10.6672 3.4506 11.8800 14.4046 19.5797 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 -0.01 -0.06 0.04 0.00 0.01 -0.02 -0.11 -0.01 -0.01 -0.06 0.05 -0.01 -0.01 0.03 -0.05 -0.08 0.07 -0.04 0.03 0.00 -0.02 -0.12 0.12 0.00 0.11 0.14 -0.03 0.15 -0.02 0.01 -0.06 -0.04 0.02 0.00 -0.01 -0.02 -0.04 -0.10 0.09 0.09 -0.04 0.02 0.03 0.06 -0.09 -0.14 -0.13 0.12 0.15 -0.10 0.08 0.12 0.04 0.05 -0.01 0.07 -0.03 0.02 0.04 -0.10 -0.09 0.01 -0.03 -0.11 0.05 -0.02 -0.02 0.08 -0.12 0.03 0.00 -0.03 -0.17 -0.01 0.03 -0.12 0.11 0.08 0.11 0.14 -0.02 0.16 0.02 -0.03 -0.14 0.11 0.00 0.10 0.14 -0.11 0.15 0.17 0.00 0.21 0.03 -0.06 -0.13 -0.11 0.11 0.11 0.10 -0.16 -0.11 0.05 -0.05 -0.23 0.07 -0.11 -0.15 -0.17 0.17 0.22 -0.12 0.11 0.17 -0.14 0.12 0.07 0.01 -0.08 0.01 -0.01 -0.13 -0.03 -0.02 -0.08 -0.03 0.06 -0.03 -0.01 0.01 -0.04 0.02 0.11 0.06 0.00 -0.02 -0.11 0.03 0.18 0.09 -0.03 0.24 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