Gaussian 09 GINC-KIMIK2023 CBGUSER 000244626 EM64L-G09RevD.01 24-Jan-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 246.45409999999987 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,13,14,1,2,3,5,4/E:(10,11,12)/CRV:8.3,13.1/rA:27ClClClOO1CCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18068.inp" -scrdir="/scratch/" chk=000244626.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 000244626 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 7 13 13 7 8 12 15 9 16 10 17 18 11 19 20 11 21 22 23 24 25 26 27 14 1.7441 1.7489 1.752 1.492 1.3495 1.2006 1.5412 1.541 1.529 1.1199 1.5274 1.1097 1.5337 1.1065 1.107 1.5331 1.1071 1.1093 1.5346 1.1075 1.1065 1.1077 1.1068 1.0993 1.0957 1.0953 1.5419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 7 8 8 12 4 4 4 6 6 9 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 6 6 6 25 25 26 4 4 5 1 1 1 2 2 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 8 12 15 12 15 15 6 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 5 14 14 2 3 13 3 13 13 118.4372 108.8494 110.7021 108.0587 111.386 109.1569 108.6163 102.7235 105.5893 108.2621 113.7674 112.9403 112.6275 111.4939 109.3958 110.071 109.9855 109.9952 105.7374 110.2337 110.2202 109.6839 110.5332 110.4182 105.6588 111.3776 109.8887 109.8132 109.826 109.8727 105.9171 111.264 109.91 109.642 109.9576 110.0359 105.8909 110.7019 111.3327 112.4355 107.221 107.5304 107.3777 126.8611 106.8281 126.308 109.5798 109.4861 109.7642 109.3051 109.647 109.0429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 8 8 8 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 7 8 8 8 15 15 15 4 4 4 6 6 6 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 7 7 7 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 6 9 16 5 14 4 9 16 4 9 16 4 9 16 10 17 18 10 17 18 10 17 18 25 26 27 25 26 27 25 26 27 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 1 2 3 1 2 3 141.5623 -98.9691 21.8737 2.4005 -177.0192 169.1407 55.5332 -74.4739 -68.1127 178.2799 48.2727 50.7142 -62.8932 167.0997 -55.3178 -177.1931 67.0357 -177.6521 60.4727 -55.2986 62.4156 -59.4597 -175.2309 58.0465 177.2139 -62.2456 179.3063 -61.5264 59.0142 -60.4422 58.7251 179.2657 -167.304 70.4108 -45.5178 -55.4209 -177.7062 66.3653 74.7423 -47.5429 -163.4715 57.0335 -64.9004 178.9747 178.5671 56.6332 -59.4918 -65.3636 172.7025 56.5776 54.2868 -67.752 176.2414 176.3874 54.3486 -61.658 -67.0632 170.898 54.8914 -56.0198 65.9913 -177.7456 65.9503 -172.0385 -55.7754 -177.9265 -55.9153 60.3478 179.9138 -59.6626 59.9798 0.49 120.9135 -119.444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7503 NPrTT= 35841 LenC2= 6655 LenP2D= 21099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.60D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00380 0.00461 0.00479 0.00533 0.00613 0.01861 0.01925 0.02358 0.03640 0.03778 0.03987 0.04346 0.04371 0.04701 0.04829 0.04914 0.05099 0.05481 0.05493 0.05586 0.05621 0.06006 0.06349 0.07641 0.07719 0.08032 0.08043 0.08265 0.08670 0.09416 0.10915 0.11168 0.12006 0.12837 0.14026 0.15886 0.15935 0.16012 0.16317 0.17832 0.19249 0.20811 0.22556 0.25010 0.25111 0.25732 0.25810 0.26735 0.27125 0.27447 0.27824 0.28202 0.29035 0.29326 0.29678 0.30399 0.30754 0.31610 0.32452 0.32671 0.32740 0.32848 0.32887 0.32921 0.32943 0.32971 0.32990 0.33298 0.33797 0.33969 0.34176 0.34722 0.55261 1.01764 RFO step: Lambda=-6.31706838D-07. 1 2 0.00087678 0.00000035 0.00000024 0.00000011 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 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 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 3.48048 3.52221 3.53094 2.86878 2.58400 2.35465 2.90798 2.93818 2.91624 2.09764 2.90606 2.09498 2.92280 2.09160 2.09857 2.92661 2.08838 2.09257 2.92272 2.09616 2.09121 2.09603 2.08999 2.08548 2.08873 2.09260 2.94177 2.04370 1.89115 1.95557 1.87459 1.95020 1.88805 1.90163 1.85344 1.89612 1.86548 1.98303 1.93474 1.92551 1.96281 1.89728 1.90270 1.92828 1.91055 1.85916 1.91714 1.91810 1.89847 1.93043 1.91629 1.88284 1.93720 1.90886 1.92132 1.90690 1.92249 1.86560 1.93779 1.91043 1.90904 1.91023 1.93139 1.86342 1.94200 1.92927 1.93602 1.88812 1.88741 1.87895 2.21037 1.91226 2.16048 1.90564 1.90275 1.92982 1.90845 1.91300 1.90403 2.67527 -1.46873 0.60892 -0.00167 -3.13045 3.06806 0.98489 -1.19511 -1.05553 -3.13870 0.96449 1.03222 -1.05095 3.05223 -0.95975 -3.10067 1.16248 -3.12257 1.01970 -1.00034 1.06738 -1.07353 -3.09357 1.04426 -3.14061 -1.05770 -3.11280 -1.01448 1.06842 -1.02757 1.07075 -3.12952 -3.06210 1.09341 -0.96429 -1.00343 -3.13110 1.09438 1.18152 -0.94615 -3.00386 0.97570 -1.12953 3.10883 3.09907 0.99384 -1.05098 -1.14205 3.03590 0.99108 0.96698 -1.14382 3.10338 3.08728 0.97649 -1.05950 -1.11998 3.05241 1.01642 -0.96592 1.14499 -3.08930 1.14047 -3.03180 -0.98291 -3.09838 -0.98747 1.06143 -3.11936 -1.01769 1.07145 0.03460 2.13627 -2.05778 -0.00030 0.00005 0.00021 -0.00001 0.00005 0.00030 -0.00009 -0.00008 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00003 0.00003 0.00004 0.00012 -0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00006 0.00002 -0.00009 0.00011 0.00004 -0.00011 0.00005 -0.00013 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00016 -0.00006 -0.00002 0.00001 -0.00006 -0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00012 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00012 0.00019 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00005 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00009 0.00006 0.00003 -0.00001 -0.00001 0.00011 -0.00007 -0.00001 -0.00002 0.00013 0.00018 0.00023 -0.00022 -0.00025 0.00018 0.00002 0.00006 0.00017 0.00001 0.00004 0.00018 0.00002 0.00005 0.00008 0.00008 0.00009 0.00008 0.00007 0.00008 0.00008 0.00008 0.00009 0.00005 0.00009 0.00009 0.00004 0.00008 0.00008 0.00004 0.00008 0.00008 -0.00009 -0.00009 -0.00015 -0.00010 -0.00010 -0.00017 -0.00014 -0.00013 -0.00020 -0.00007 -0.00007 -0.00005 -0.00003 -0.00004 -0.00002 -0.00007 -0.00007 -0.00005 0.00008 0.00007 0.00008 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 -0.00003 -0.00003 -0.00005 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00007 0.00012 0.00018 0.00008 0.00010 0.00016 0.00006 -0.00143 -0.00003 0.00061 -0.00004 0.00005 0.00030 -0.00019 -0.00030 -0.00003 0.00005 -0.00021 0.00004 -0.00001 -0.00003 0.00008 0.00016 -0.00002 0.00005 -0.00004 0.00009 0.00002 0.00007 0.00001 0.00011 0.00008 0.00013 0.00036 0.00002 0.00019 -0.00027 -0.00030 -0.00004 0.00030 0.00013 -0.00058 0.00019 0.00002 -0.00012 0.00026 0.00020 -0.00006 -0.00034 -0.00007 0.00011 0.00019 0.00018 -0.00005 -0.00013 0.00023 -0.00010 -0.00002 0.00009 0.00001 0.00007 0.00000 -0.00009 0.00009 -0.00008 0.00012 -0.00016 -0.00011 0.00001 0.00017 -0.00004 0.00010 -0.00010 -0.00006 -0.00005 0.00002 0.00009 0.00022 0.00015 -0.00037 0.00045 0.00025 -0.00035 0.00019 -0.00056 0.00002 -0.00078 -0.00115 -0.00080 -0.00063 0.00015 0.00005 0.00027 -0.00012 -0.00004 0.00017 -0.00021 -0.00023 -0.00002 -0.00040 -0.00010 0.00005 0.00006 0.00014 0.00029 0.00029 -0.00020 -0.00005 -0.00004 -0.00011 -0.00018 -0.00017 -0.00009 -0.00015 -0.00014 0.00035 0.00028 0.00029 0.00066 0.00090 0.00073 -0.00002 0.00023 0.00006 0.00040 0.00065 0.00048 -0.00025 -0.00019 -0.00013 -0.00066 -0.00060 -0.00054 -0.00026 -0.00020 -0.00014 -0.00011 -0.00010 0.00010 -0.00037 -0.00036 -0.00016 -0.00034 -0.00033 -0.00013 0.00028 0.00017 0.00022 0.00031 0.00020 0.00025 0.00021 0.00010 0.00016 -0.00004 -0.00006 -0.00015 0.00071 0.00068 0.00060 -0.00158 -0.00009 0.00058 -0.00003 -0.00001 0.00028 -0.00021 -0.00026 -0.00004 0.00003 -0.00020 0.00004 -0.00001 -0.00002 0.00006 0.00018 -0.00004 0.00004 -0.00006 0.00008 0.00002 0.00006 0.00002 0.00009 0.00006 0.00011 0.00025 0.00003 0.00018 -0.00025 -0.00030 -0.00005 0.00030 0.00013 -0.00070 0.00038 -0.00002 -0.00011 0.00025 0.00018 -0.00005 -0.00031 -0.00008 0.00009 0.00019 0.00016 -0.00011 -0.00008 0.00025 -0.00010 -0.00006 0.00011 0.00004 0.00007 -0.00001 -0.00010 0.00009 -0.00010 0.00011 -0.00016 -0.00008 0.00003 0.00016 -0.00007 0.00010 -0.00010 -0.00004 -0.00002 -0.00002 0.00008 0.00013 0.00021 -0.00035 0.00044 0.00025 -0.00024 0.00013 -0.00056 0.00000 -0.00065 -0.00098 -0.00057 -0.00085 -0.00010 0.00023 0.00029 -0.00006 0.00012 0.00018 -0.00017 -0.00006 0.00000 -0.00035 -0.00002 0.00013 0.00015 0.00021 0.00036 0.00037 -0.00011 0.00003 0.00005 -0.00006 -0.00008 -0.00007 -0.00004 -0.00007 -0.00006 0.00039 0.00036 0.00037 0.00057 0.00082 0.00058 -0.00012 0.00013 -0.00011 0.00027 0.00052 0.00028 -0.00032 -0.00026 -0.00019 -0.00069 -0.00064 -0.00056 -0.00033 -0.00027 -0.00019 -0.00003 -0.00003 0.00019 -0.00026 -0.00026 -0.00005 -0.00023 -0.00023 -0.00001 0.00025 0.00014 0.00017 0.00030 0.00018 0.00022 0.00017 0.00006 0.00009 0.00008 0.00012 -0.00007 0.00081 0.00084 0.00065 3.47890 3.52213 3.53152 2.86876 2.58399 2.35493 2.90778 2.93792 2.91620 2.09767 2.90586 2.09502 2.92279 2.09158 2.09863 2.92679 2.08834 2.09261 2.92266 2.09624 2.09123 2.09609 2.09001 2.08557 2.08879 2.09271 2.94202 2.04373 1.89133 1.95532 1.87429 1.95015 1.88836 1.90177 1.85274 1.89650 1.86546 1.98293 1.93499 1.92569 1.96276 1.89697 1.90263 1.92836 1.91074 1.85933 1.91703 1.91802 1.89872 1.93033 1.91623 1.88295 1.93723 1.90893 1.92132 1.90679 1.92257 1.86551 1.93789 1.91027 1.90896 1.91026 1.93155 1.86335 1.94210 1.92917 1.93598 1.88810 1.88739 1.87903 2.21050 1.91246 2.16014 1.90608 1.90300 1.92958 1.90857 1.91244 1.90403 2.67462 -1.46971 0.60835 -0.00251 -3.13054 3.06830 0.98519 -1.19517 -1.05540 -3.13851 0.96432 1.03216 -1.05095 3.05188 -0.95977 -3.10054 1.16262 -3.12235 1.02006 -0.99996 1.06727 -1.07350 -3.09352 1.04420 -3.14069 -1.05777 -3.11285 -1.01456 1.06836 -1.02718 1.07111 -3.12915 -3.06153 1.09423 -0.96371 -1.00355 -3.13097 1.09428 1.18179 -0.94564 -3.00357 0.97538 -1.12979 3.10865 3.09838 0.99320 -1.05154 -1.14238 3.03563 0.99089 0.96695 -1.14384 3.10357 3.08702 0.97623 -1.05955 -1.12021 3.05218 1.01641 -0.96567 1.14513 -3.08913 1.14077 -3.03162 -0.98269 -3.09821 -0.98741 1.06152 -3.11928 -1.01757 1.07138 0.03540 2.13711 -2.05713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000048 0.003721 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.817909e-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 1 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 7 13 13 7 8 12 15 9 16 10 17 18 11 19 20 11 21 22 23 24 25 26 27 14 1.8418 1.8639 1.8685 1.5181 1.3674 1.246 1.5388 1.5548 1.5432 1.11 1.5378 1.1086 1.5467 1.1068 1.1105 1.5487 1.1051 1.1073 1.5466 1.1092 1.1066 1.1092 1.106 1.1036 1.1053 1.1074 1.5567 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001 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 7 7 7 7 8 8 12 4 4 4 6 6 9 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 6 6 6 25 25 26 4 4 5 1 1 1 2 2 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 8 12 15 12 15 15 6 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 5 14 14 2 3 13 3 13 13 117.0955 108.3548 112.0459 107.4059 111.7384 108.1774 108.9556 106.1944 108.6394 106.8841 113.6195 110.8526 110.3233 112.4605 108.7063 109.0167 110.4821 109.4665 106.5222 109.8442 109.8989 108.7744 110.6054 109.7955 107.8789 110.9933 109.3696 110.0837 109.2571 110.1503 106.8913 111.0269 109.4595 109.3797 109.448 110.6607 106.7659 111.2682 110.5393 110.9257 108.1812 108.1405 107.6557 126.645 109.5642 123.7865 109.1852 109.0195 110.5704 109.346 109.6069 109.093 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 13 13 13 7 7 8 8 8 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 7 8 8 8 15 15 15 4 4 4 6 6 6 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 7 7 7 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 6 9 16 5 14 4 9 16 4 9 16 4 9 16 10 17 18 10 17 18 10 17 18 25 26 27 25 26 27 25 26 27 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 1 2 3 1 2 153.2817 -84.1523 34.8886 -0.0954 -179.3615 175.7872 56.4303 -68.4746 -60.4772 -179.834 55.2611 59.1418 -60.2151 174.88 -54.9899 -177.6555 66.605 -178.9099 58.4245 -57.315 61.1566 -61.5089 -177.2485 59.8317 -179.9435 -60.6016 -178.3505 -58.1257 61.2162 -58.8752 61.3496 -179.3085 -175.4454 62.6479 -55.2497 -57.4922 -179.3989 62.7034 67.6961 -54.2107 -172.1083 55.9034 -64.7174 178.1231 177.5637 56.9429 -60.2166 -65.4349 173.9442 56.7847 55.4038 -65.5358 177.8105 176.8883 55.9488 -60.705 -64.1702 174.8903 58.2365 -55.3432 65.6031 -177.0039 65.3442 -173.7095 -56.3165 -177.5241 -56.5778 60.8152 -178.7264 -58.3092 61.3894 1.9822 122.3993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.45409999999987 AuxInfo=1/0/N:12,10,11,8,9,6,7,13,14,1,2,3,5,4/E:(10,11,12)/CRV:8.3,13.1/rA:27ClClClOO1CCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853949 0.000000 2.854822 2.855528 0.000000 3.868488 2.930123 2.922628 0.000000 2.921388 3.654674 3.637512 2.281754 0.000000 6.099256 5.101886 4.506038 2.369434 4.095994 0.000000 5.130233 4.317547 4.261676 1.491993 2.802691 1.541195 0.000000 7.502144 6.480865 6.042165 3.744267 5.194750 1.540994 2.506904 0.000000 5.806707 4.531009 5.315264 2.404978 3.529424 2.570172 1.527421 2.969955 0.000000 7.989903 6.623660 6.824883 4.187548 5.630938 2.541424 2.925685 1.533703 2.532136 0.000000 7.271739 6.043513 6.658285 3.769944 4.776918 2.988555 2.510584 2.534377 1.533068 1.534593 0.000000 5.983137 5.526094 4.082716 2.901952 4.257804 1.528966 2.525681 2.535886 3.907919 3.898901 4.387175 0.000000 2.690384 2.692484 2.685091 1.349486 1.200604 3.547373 2.442277 4.862862 3.254923 5.322214 4.661973 3.757109 0.000000 1.744119 1.748900 1.751984 2.324512 2.451778 4.562890 3.748149 6.021485 4.471922 6.500062 5.954188 4.595534 1.541903 0.000000 6.206747 4.745091 4.364932 2.490843 4.609308 1.119901 2.167843 2.182081 2.828623 2.803675 3.378065 2.164519 3.814241 4.531077 0.000000 5.101106 4.892227 4.578586 2.120162 2.408470 2.222588 1.109687 2.912389 2.206503 3.482211 2.918208 2.732327 2.521855 4.004696 3.112185 0.000000 8.265368 7.159384 6.499227 4.529142 6.131218 2.175225 3.471089 1.106530 3.976203 2.176402 3.493102 2.780782 5.704052 6.726506 2.503274 3.911099 0.000000 7.692835 7.047611 6.442589 4.167330 5.167533 2.184272 2.806400 1.107021 3.394244 2.176894 2.827328 2.750494 5.074956 6.371646 3.103133 2.773741 1.764763 0.000000 5.464612 4.425672 5.541761 2.735759 3.157157 3.521973 2.174341 3.966261 1.107146 3.495716 2.183289 4.697403 3.142038 4.384176 3.835530 2.480623 5.016981 4.207874 0.000000 5.878344 4.080254 5.210204 2.520321 4.070146 2.874139 2.169094 3.420794 1.109292 2.846188 2.183442 4.268213 3.512630 4.413126 2.680512 3.100142 4.253198 4.105751 1.766147 0.000000 8.152300 6.432112 6.817598 4.329948 6.078005 2.828378 3.352668 2.175900 2.827659 1.107515 2.175879 4.243323 5.575909 6.558889 2.632523 4.152103 2.492530 3.091228 3.843161 2.693267 0.000000 9.031749 7.717435 7.890236 5.260735 6.561008 3.498873 3.931072 2.174199 3.490048 1.106535 2.175743 4.703566 6.350628 7.577823 3.810955 4.322701 2.509216 2.490922 4.334444 3.849530 1.767254 0.000000 7.466472 6.634108 7.064262 4.201918 4.734376 3.426333 2.820455 2.832532 2.175770 2.177719 1.107722 4.599869 4.882968 6.314996 4.086155 2.791751 3.835406 2.676117 2.486890 3.095369 3.091060 2.488240 0.000000 7.897111 6.460531 7.448280 4.556927 5.514935 3.987782 3.470352 3.493388 2.171653 2.178041 1.106813 5.440802 5.402238 6.613820 4.191511 3.916667 4.331679 3.835519 2.528897 2.484884 2.487884 2.517405 1.767337 0.000000 5.117679 4.812014 3.033948 2.543299 3.852647 2.175890 2.762266 3.494997 4.206178 4.709803 5.003772 1.099287 3.200634 3.760083 2.506598 2.994959 3.789581 3.765485 4.863806 4.446117 4.939127 5.615681 5.272589 6.017856 0.000000 6.873403 6.283753 4.679622 3.845308 5.335686 2.181113 3.488888 2.811009 4.738325 4.242163 5.039716 1.095722 4.768952 5.449456 2.502993 3.776823 2.604543 3.112373 5.627163 4.980801 4.463103 4.922606 5.311601 6.054078 1.766989 0.000000 6.178745 6.147607 4.618446 3.408444 4.194125 2.194496 2.820146 2.807630 4.238899 4.222544 4.578178 1.095339 3.995911 5.008104 3.100151 2.580842 3.149709 2.567988 4.895526 4.830975 4.801389 4.893595 4.523639 5.679927 1.770191 1.765586 0.000000 0.9252083 0.2655245 0.2469864 -10.07459 -10.05778 -9.96910 -9.91215 -9.90420 -9.90134 -9.89843 -9.89724 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22399 0.97468 1.01057 1.09419 0.89469 1.78784 1.80325 1.79711 0.22834 0.22666 0.22727 0.73666 0.93683 0.85763 0.58403 0.90728 0.75416 0.74386 1.22399 0.97457 1.01094 1.09281 0.89868 1.80364 1.79660 1.78797 0.22673 0.22737 0.22835 0.94104 0.85058 0.73779 0.92017 0.75171 0.58237 0.74386 1.22399 0.97460 1.01088 1.09283 0.89949 1.80334 1.78307 1.80178 0.22672 0.22885 0.22686 0.93711 0.67449 0.91735 0.91583 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0.51364 0.28961 0.51494 0.27726 0.51376 0.28220 0.51442 0.27334 0.51132 0.24837 0.51429 0.26283 0.51449 0.27273 3.5165 -0.2491 0.8156 3.6185 -104.6123 -102.5015 -107.7895 -0.3745 -1.8221 -1.7473 0.3555 2.4662 -2.8217 -0.3745 -1.8221 -1.7473 174.0227 -64.7804 -27.4774 55.7308 -23.8151 -12.1448 61.6549 -20.3194 -9.1308 3.9465 -4448.9935 -1071.9395 -575.2166 281.1226 92.9491 269.4530 -2.0252 48.5034 -22.6868 -923.4594 -841.1324 -275.0632 -5.9494 24.0220 91.9689 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 0 246.45409999999987 AuxInfo=1/0/N:12,10,11,8,9,6,7,13,14,1,2,3,5,4/E:(10,11,12)/CRV:8.3,13.1/rA:27ClClClOO1CCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020342 0.000000 3.021006 3.045109 0.000000 4.020046 3.055481 3.081202 0.000000 2.977878 3.790770 3.753110 2.335851 0.000000 6.398711 5.265333 4.893953 2.444526 4.227527 0.000000 5.260881 4.447182 4.453228 1.518095 2.824533 1.538839 0.000000 7.714494 6.667649 6.404955 3.821750 5.215430 1.554817 2.508457 0.000000 5.802642 4.691651 5.552250 2.482299 3.349191 2.574726 1.537821 2.976142 0.000000 8.124986 6.865105 7.240337 4.317660 5.538395 2.578210 2.949458 1.546679 2.551360 0.000000 7.233900 6.233672 6.918630 3.855526 4.545607 3.014187 2.525926 2.549181 1.548697 1.546639 0.000000 6.408911 5.640914 4.390425 2.928357 4.573836 1.543208 2.555823 2.564427 3.941823 3.946969 4.437634 0.000000 2.798277 2.800840 2.795984 1.367394 1.246025 3.672161 2.462796 4.928891 3.189568 5.353750 4.590380 3.964490 0.000000 1.841792 1.863875 1.868491 2.391390 2.476549 4.773214 3.820970 6.191687 4.509184 6.668256 5.996028 4.830322 1.556718 0.000000 6.605880 4.962604 4.969431 2.631908 4.757598 1.110023 2.149913 2.174034 2.794605 2.812642 3.369146 2.174057 3.989955 4.855466 0.000000 5.222410 5.047226 4.652964 2.123967 2.483028 2.193533 1.108614 2.828505 2.185902 3.402027 2.837062 2.782825 2.560181 4.051904 3.084421 0.000000 8.556227 7.356378 6.940707 4.613722 6.200067 2.178620 3.467726 1.106829 3.980120 2.194386 3.513165 2.781585 5.806741 6.950963 2.499276 3.831892 0.000000 7.803136 7.178659 6.636314 4.176773 5.137699 2.185390 2.789940 1.110513 3.394767 2.184092 2.833624 2.779018 5.074896 6.439805 3.089898 2.655425 1.776912 0.000000 5.281118 4.513576 5.615992 2.744342 2.830374 3.521542 2.177856 3.974857 1.105121 3.514162 2.196454 4.731017 2.961000 4.279125 3.796008 2.486457 5.022818 4.212772 0.000000 6.007022 4.330089 5.610919 2.666592 3.981621 2.834645 2.164998 3.378717 1.107339 2.828908 2.187746 4.251652 3.537513 4.579265 2.599778 3.087746 4.203180 4.067121 1.788543 0.000000 8.361597 6.710084 7.362573 4.496968 6.016757 2.858029 3.371101 2.181893 2.831092 1.109242 2.180400 4.278298 5.646394 6.800962 2.641117 4.086172 2.506996 3.096793 3.843957 2.657744 0.000000 9.122478 7.957150 8.279106 5.376086 6.426504 3.533256 3.949964 2.189137 3.512504 1.106621 2.189954 4.748244 6.356764 7.720493 3.823932 4.224040 2.537560 2.501883 4.358700 3.841799 1.779986 0.000000 7.308428 6.760184 7.157870 4.211292 4.425261 3.429207 2.808544 2.834176 2.184776 2.182821 1.109172 4.632392 4.733773 6.245566 4.059880 2.667956 3.845203 2.667226 2.505021 3.099801 3.094227 2.500623 0.000000 7.797235 6.663906 7.731026 4.654319 5.214777 4.015689 3.484175 3.513633 2.181368 2.195985 1.105976 5.490458 5.303685 6.642861 4.187765 3.839629 4.362138 3.847402 2.532516 2.505381 2.503579 2.544639 1.777967 0.000000 5.679094 4.911061 3.378124 2.582778 4.318824 2.198843 2.823786 3.529888 4.261377 4.768887 5.072513 1.103586 3.511807 4.069756 2.520409 3.126168 3.789607 3.803622 4.921131 4.451731 4.980116 5.670153 5.326297 6.083591 0.000000 7.408746 6.457294 5.152823 3.921027 5.676607 2.190911 3.514461 2.804064 4.757823 4.253324 5.061912 1.105306 5.024324 5.783628 2.526420 3.803677 2.564645 3.108273 5.649996 4.948676 4.468030 4.925394 5.315304 6.077499 1.789083 0.000000 6.470217 6.201105 4.681241 3.353162 4.450869 2.197365 2.826247 2.835516 4.263078 4.265767 4.619008 1.107358 4.109091 5.103620 3.103260 2.598677 3.160715 2.594258 4.920164 4.812647 4.834807 4.934979 4.544966 5.719960 1.790285 1.786168 0.000000 0.8614948 0.2508700 0.2314175 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 35841 LenC2= 6608 LenP2D= 20868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.61D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1880.11239549449 -1879.45375299559 0.658642498895 -1880.38375840903 -0.930005413445 -1880.40399571670 -0.020237307661 -1880.44796642341 -0.043970706715 -1880.45522756789 -0.007261144483 -1880.45666241470 -0.001434846808 -1880.45676556061 -0.000103145904 -1880.45677385628 -0.000008295669 -1880.45683105866 -0.000057202381 -1880.45683118566 -0.000000127006 -1880.45683158311 -0.000000397446 -1880.45683168369 -0.000000100582 -1880.45683175503 -0.000000071340 -1880.45683175790 -0.000000002868 -1880.45683175798 -0.000000000084 -1880.45683175798 0.000000000000 -1880.45683175802 -0.000000000043 -1880.45683176 18 1.875172101264e+03 -7.109057350061e+03 2.022429459467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38351493e+00 -9.80008390e-02 3.20888563e-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 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043317321 -0.005875570 -0.031556006 -0.002847974 -0.033917698 0.045723342 0.008534697 0.054930164 0.012091648 0.005457045 0.003735415 0.006833957 -0.003900257 -0.023545891 -0.066373781 0.004676127 -0.000940468 -0.002649690 -0.000392038 0.002695970 0.012064255 0.004422362 0.003248658 0.003773301 -0.002273524 -0.008269617 -0.001428310 0.009201478 -0.002327243 0.000788737 0.003903772 -0.008720540 -0.000252730 -0.006385163 0.004710188 0.003337397 -0.000150197 0.017553015 0.050879455 0.017368701 -0.010219453 -0.020093349 0.000930461 -0.002758326 -0.006729942 0.002554930 -0.000142003 0.001911344 -0.000346824 0.001068330 0.000528138 -0.001132901 -0.000768256 -0.002338045 -0.000069281 0.000968373 -0.001421324 0.001780490 0.003658625 -0.000874502 -0.001642466 0.000329698 0.000974798 0.000637042 -0.000503651 -0.000354030 0.000278290 0.001444841 -0.001121084 -0.000501062 -0.000209850 -0.000019049 -0.003150034 0.001532068 0.000738417 0.004199531 0.003892367 0.002946203 0.002164118 -0.001569146 -0.007379148 0.066373781 0.015291631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1880.48024482331 -1880.48029135699 -0.000046533681 -1880.48028314674 0.000008210247 -1880.48029309370 -0.000009946962 -1880.48029341589 -0.000000322187 -1880.48029346715 -0.000000051255 -1880.48029347147 -0.000000004328 -1880.48029347157 -0.000000000099 -1880.48029347165 -0.000000000082 -1880.48029347 9 1.874155661151e+03 -7.031301144203e+03 1.984253312988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.730900 -100.730514 -100.730006 -18.830378 -18.792910 -10.091101 -10.067295 -9.973396 -9.916555 -9.907861 -9.905896 -9.904116 -9.901996 -9.887854 -9.209420 -9.209090 -9.208663 -7.036212 -7.035925 -7.035666 -7.021174 -7.020859 -7.020820 -7.020394 -7.020278 -7.019808 -1.040542 -0.963585 -0.864110 -0.777222 -0.770906 -0.769468 -0.705768 -0.695680 -0.646652 -0.615963 -0.574316 -0.541581 -0.516993 -0.515181 -0.480075 -0.454733 -0.444949 -0.428881 -0.419144 -0.413457 -0.404242 -0.400790 -0.374871 -0.370245 -0.356312 -0.346491 -0.334340 -0.325656 -0.315031 -0.312054 -0.309692 -0.302810 -0.301650 -0.292423 -0.290743 -0.286027 -0.284492 -0.278707 -0.271814 -0.265261 -0.252543 -0.105211 -0.097797 -0.051537 -0.004449 0.032849 0.077078 0.083718 0.097071 0.099406 0.112900 0.113979 0.118654 0.131074 0.139733 0.153689 0.161945 0.167830 0.173031 0.175456 0.185231 0.193984 0.194487 0.201925 0.208410 0.211948 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-0.10436 -0.08415 -0.10063 0.06039 0.03578 0.08252 -0.16886 0.11997 -0.07190 -0.00716 -0.07356 -0.03257 -0.00744 0.01059 0.22587 0.15082 -0.30378 0.18901 0.52234 -0.68748 0.33960 0.98193 0.35309 -0.07153 0.37312 0.21324 -1.14426 -0.14429 -1.09220 0.92008 -0.14562 0.28565 -1.19348 -0.70776 -0.04793 -0.51966 0.30219 -0.50213 0.33008 -0.57520 -0.24209 -0.15276 0.26598 0.04693 -0.04214 -0.00049 -0.01358 -0.00583 -0.00762 -0.00951 0.00152 0.01166 -0.01003 -0.00680 -0.03184 0.00727 -0.00001 -0.01660 -0.04364 0.01167 0.02712 -0.05138 -0.11251 -0.05913 0.03843 0.05698 -0.00838 -0.01534 -0.00677 0.00130 -0.00004 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74388 1.22395 0.97501 1.01084 1.09917 0.90382 1.78863 1.80128 1.79651 0.22856 0.22721 0.22769 0.74258 0.90733 0.84539 0.65808 0.88897 0.78770 0.74388 1.22396 0.97494 1.01115 1.09664 0.91061 1.80345 1.79962 1.78330 0.22713 0.22746 0.22930 0.93392 0.88476 0.67088 0.94893 0.86498 0.55506 0.74388 1.22395 0.97495 1.01117 1.09636 0.91146 1.80341 1.77994 1.80298 0.22715 0.22967 0.22712 0.93299 0.62686 0.92846 0.95212 0.48574 0.93576 1.13240 0.85925 0.95054 0.91086 0.98436 1.23065 1.20139 0.16199 0.43909 0.37765 1.13257 0.85909 0.98239 0.85618 1.30805 1.01789 1.03899 0.42605 0.32394 0.24767 1.17432 0.81411 0.72425 0.55948 0.85580 0.85847 0.90709 0.02987 0.00743 0.13921 1.17454 0.81392 0.74988 0.57012 0.67278 0.90895 0.93528 -0.01984 0.03361 0.14420 1.17431 0.81422 0.72247 0.63463 0.86445 0.88092 0.90851 0.13032 0.10150 0.19350 1.17427 0.81419 0.72394 0.63436 0.88910 0.86276 0.92001 0.11786 0.11579 0.19159 1.17429 0.81426 0.72237 0.63135 0.89839 0.85361 0.90432 0.15078 0.06310 0.18633 1.17430 0.81426 0.72256 0.63148 0.84360 0.90211 0.90929 0.06179 0.15712 0.18369 1.17424 0.81431 0.72299 0.71836 0.93143 0.86891 0.91026 0.24345 0.14934 0.20986 1.17457 0.81411 0.80407 0.14263 0.84721 0.78315 0.82728 -0.09155 0.11848 0.06504 1.17485 0.81358 0.70275 1.11937 0.84418 0.76501 0.77620 0.19259 0.18299 0.19144 0.51375 0.26698 0.51171 0.24951 0.51417 0.27749 0.51225 0.29272 0.51275 0.25351 0.51082 0.27514 0.51293 0.29142 0.51422 0.27966 0.51279 0.28466 0.51416 0.27251 0.50869 0.24560 0.51048 0.27344 0.50977 0.28507 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 Cl Cl Cl O O C C C C C C C C C H H H H H H H H H H H H H 0.143388 0.110041 0.106009 -0.248178 -0.192824 -0.070022 0.016556 -0.424822 -0.443862 -0.398809 -0.400198 -0.743133 0.515003 -0.762952 0.219263 0.238778 0.208340 0.195028 0.233741 0.214037 0.195650 0.206125 0.202543 0.213335 0.245711 0.216088 0.205166 0.00000 1.53742438e+00 -5.11593045e-02 2.98290575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9077 -0.1300 0.7582 3.9827 -104.5503 -103.5115 -107.3773 -0.5074 -1.1128 -2.5947 0.5960 1.6349 -2.2309 -0.5074 -1.1128 -2.5947 200.8150 -57.0203 -12.8550 64.4371 -23.1306 -8.7277 66.9675 -17.2830 -3.9736 4.5506 -4777.1706 -1117.0267 -570.1685 264.1328 54.3094 231.0871 -9.9838 3.5322 -28.0923 -983.3521 -891.8202 -290.6452 -1.8357 9.3799 82.2287 0 -1880.4802935 5.808E-9 8.829E-5 0.4431295,1.2154909,-1.6586204,-0.3772604,-0.8273482,-1.9290866 C01 [X(C9H13Cl3O2)] 1.5374244 -0.0511593 0.2982906 @ 0.000268955 0.000033864 0.000127508 0.000056678 -0.000091614 0.000041621 -0.000011963 0.000175236 0.000030880 0.000053074 0.000073939 0.000058022 -0.000046281 -0.000125745 -0.000282303 0.000093621 -0.000046067 -0.000006586 0.000009214 -0.000026538 -0.000017275 -0.000041096 0.000027748 -0.000001932 -0.000000427 0.000050675 -0.000000015 0.000004793 0.000018136 -0.000050646 0.000071444 0.000011295 0.000024767 -0.000047536 -0.000036627 0.000011229 0.000138378 -0.000023777 0.000245321 -0.000438230 -0.000180312 -0.000159559 -0.000040335 -0.000029073 0.000036215 -0.000011440 0.000014364 -0.000021661 -0.000051824 0.000030243 0.000023660 -0.000016857 0.000034309 -0.000027134 0.000028195 0.000010733 -0.000037668 0.000020745 -0.000023958 0.000001496 0.000009757 -0.000003872 0.000017163 0.000007877 0.000034073 -0.000012857 0.000007734 0.000027874 -0.000042344 0.000009771 0.000008573 -0.000032267 -0.000048004 0.000008567 0.000041015 -0.000010592 0.000021223 0.000051264 -0.000015651 0.000006732 -0.000017913 246.45409999999987 AuxInfo=1/0/N:12,10,11,8,9,6,7,13,14,1,2,3,5,4/E:(10,11,12)/CRV:8.3,13.1/rA:27ClClClOO1CCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000244626 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.45409999999987 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,13,14,1,2,3,5,4/E:(10,11,12)/CRV:8.3,13.1/rA:27ClClClOO1CCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31706.inp" -scrdir="/scratch/" chk=000244626-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 000244626 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000628 0.000189 0.153658 0.030024 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.422505e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.4119480933 190 424 190 67 67 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 27 27 27 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 0 246.45409999999987 AuxInfo=1/0/N:12,10,11,8,9,6,7,13,14,1,2,3,5,4/E:(10,11,12)/CRV:8.3,13.1/rA:27ClClClOO1CCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020343 0.000000 3.021005 3.045109 0.000000 4.020046 3.055481 3.081202 0.000000 2.977878 3.790769 3.753109 2.335851 0.000000 6.398712 5.265333 4.893953 2.444526 4.227527 0.000000 5.260882 4.447182 4.453228 1.518095 2.824533 1.538839 0.000000 7.714494 6.667649 6.404955 3.821750 5.215430 1.554817 2.508456 0.000000 5.802642 4.691651 5.552250 2.482299 3.349191 2.574726 1.537821 2.976142 0.000000 8.124985 6.865104 7.240336 4.317660 5.538394 2.578210 2.949458 1.546679 2.551359 0.000000 7.233900 6.233671 6.918629 3.855525 4.545606 3.014187 2.525925 2.549181 1.548697 1.546639 0.000000 6.408911 5.640914 4.390425 2.928357 4.573836 1.543207 2.555823 2.564426 3.941823 3.946969 4.437634 0.000000 2.798278 2.800839 2.795984 1.367394 1.246025 3.672161 2.462796 4.928890 3.189567 5.353749 4.590379 3.964490 0.000000 1.841792 1.863875 1.868491 2.391390 2.476549 4.773215 3.820970 6.191687 4.509184 6.668256 5.996028 4.830323 1.556718 0.000000 6.605880 4.962604 4.969431 2.631909 4.757598 1.110023 2.149913 2.174034 2.794605 2.812641 3.369146 2.174056 3.989955 4.855467 0.000000 5.222410 5.047226 4.652964 2.123967 2.483028 2.193533 1.108614 2.828505 2.185902 3.402026 2.837061 2.782825 2.560181 4.051904 3.084421 0.000000 8.556226 7.356378 6.940707 4.613722 6.200067 2.178619 3.467725 1.106829 3.980120 2.194386 3.513165 2.781584 5.806740 6.950964 2.499276 3.831892 0.000000 7.803135 7.178658 6.636313 4.176773 5.137698 2.185390 2.789939 1.110513 3.394767 2.184092 2.833624 2.779017 5.074895 6.439805 3.089898 2.655425 1.776912 0.000000 5.281119 4.513576 5.615991 2.744342 2.830374 3.521542 2.177856 3.974856 1.105121 3.514162 2.196453 4.731016 2.961000 4.279126 3.796007 2.486456 5.022818 4.212771 0.000000 6.007021 4.330089 5.610918 2.666592 3.981621 2.834646 2.164998 3.378717 1.107338 2.828908 2.187746 4.251652 3.537512 4.579266 2.599778 3.087745 4.203180 4.067121 1.788542 0.000000 8.361597 6.710083 7.362573 4.496967 6.016756 2.858028 3.371100 2.181893 2.831091 1.109242 2.180401 4.278297 5.646394 6.800962 2.641117 4.086171 2.506996 3.096792 3.843957 2.657744 0.000000 9.122478 7.957150 8.279106 5.376086 6.426504 3.533256 3.949965 2.189137 3.512504 1.106622 2.189955 4.748244 6.356764 7.720494 3.823932 4.224040 2.537560 2.501883 4.358700 3.841800 1.779987 0.000000 7.308428 6.760183 7.157870 4.211292 4.425260 3.429207 2.808544 2.834176 2.184776 2.182821 1.109172 4.632392 4.733773 6.245566 4.059880 2.667956 3.845203 2.667226 2.505020 3.099801 3.094226 2.500624 0.000000 7.797234 6.663906 7.731026 4.654319 5.214777 4.015689 3.484175 3.513633 2.181368 2.195985 1.105976 5.490457 5.303684 6.642861 4.187765 3.839629 4.362138 3.847402 2.532516 2.505381 2.503579 2.544640 1.777967 0.000000 5.679094 4.911061 3.378124 2.582778 4.318824 2.198843 2.823786 3.529887 4.261376 4.768886 5.072512 1.103586 3.511807 4.069757 2.520408 3.126168 3.789607 3.803621 4.921131 4.451731 4.980115 5.670153 5.326297 6.083590 0.000000 7.408746 6.457294 5.152823 3.921028 5.676606 2.190911 3.514460 2.804064 4.757823 4.253323 5.061912 1.105306 5.024325 5.783629 2.526420 3.803677 2.564645 3.108272 5.649995 4.948676 4.468030 4.925393 5.315304 6.077499 1.789083 0.000000 6.470216 6.201105 4.681241 3.353162 4.450869 2.197365 2.826247 2.835517 4.263079 4.265767 4.619008 1.107358 4.109091 5.103620 3.103260 2.598677 3.160715 2.594258 4.920164 4.812647 4.834807 4.934980 4.544967 5.719960 1.790285 1.786167 0.000000 C9H13Cl3O2 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 0 246.45409999999987 AuxInfo=1/0/N:12,10,11,8,9,6,7,13,14,1,2,3,5,4/E:(10,11,12)/CRV:8.3,13.1/rA:27ClClClOO1CCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8614949 0.2508701 0.2314176 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= 7503 NPrTT= 35841 LenC2= 6608 LenP2D= 20868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.61D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1880.13075432041 -1878.07397040750 2.056783912909 -1879.72407420583 -1.650103798328 -1880.39614884513 -0.672074639305 -1880.34161878794 0.054530057193 -1880.46566725746 -0.124048469524 -1880.47915782726 -0.013490569791 -1880.47980636794 -0.000648540688 -1880.47988840240 -0.000082034456 -1880.47990424902 -0.000015846620 -1880.48017425124 -0.000270002217 -1880.48017453268 -0.000000281443 -1880.48017466723 -0.000000134549 -1880.48017492963 -0.000000262397 -1880.48017505694 -0.000000127316 -1880.48017506566 -0.000000008721 -1880.48017506596 -0.000000000297 -1880.48017506599 -0.000000000028 -1880.48017506600 -0.000000000014 -1880.48017507 19 1.874156189691e+03 -7.031302031618e+03 1.984253718767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121559. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.81D-15 1.19D-09 XBig12= 1.63D+02 3.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.81D-15 1.19D-09 XBig12= 6.70D+01 1.80D+00. 81 vectors produced by pass 2 Test12= 9.81D-15 1.19D-09 XBig12= 5.32D-01 1.45D-01. 81 vectors produced by pass 3 Test12= 9.81D-15 1.19D-09 XBig12= 5.65D-04 2.64D-03. 49 vectors produced by pass 4 Test12= 9.81D-15 1.19D-09 XBig12= 2.39D-07 6.08D-05. 8 vectors produced by pass 5 Test12= 9.81D-15 1.19D-09 XBig12= 3.36D-11 7.32D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.19D-09 XBig12= 4.78D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.750 2.800 126.557 7.494 1.461 113.367 203.537 11.664 220.850 19.777 17.147 233.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1378.400S 2018-01-24T07:31:10.000+01:00 -100.73087 -100.73051 -100.73000 -18.83040 -18.79291 -10.09109 -10.06730 -9.97339 -9.91655 -9.90786 -9.90589 -9.90411 -9.90199 -9.88785 -9.20940 -9.20909 -9.20866 -7.03619 -7.03592 -7.03566 -7.02115 -7.02086 -7.02080 -7.02039 -7.02028 -7.01980 -1.04055 -0.96359 -0.86410 -0.77721 -0.77090 -0.76946 -0.70577 -0.69568 -0.64665 -0.61596 -0.57432 -0.54158 -0.51699 -0.51518 -0.48007 -0.45473 -0.44495 -0.42886 -0.41915 -0.41346 -0.40423 -0.40080 -0.37487 -0.37024 -0.35632 -0.34650 -0.33435 -0.32566 -0.31503 -0.31205 -0.30969 -0.30280 -0.30165 -0.29243 -0.29075 -0.28602 -0.28449 -0.27871 -0.27181 -0.26526 -0.25254 -0.10521 -0.09778 -0.05153 -0.00444 0.03287 0.07707 0.08372 0.09707 0.09941 0.11290 0.11397 0.11866 0.13106 0.13973 0.15369 0.16194 0.16783 0.17303 0.17545 0.18522 0.19398 0.19447 0.20192 0.20841 0.21193 0.22841 0.23971 0.24791 0.26338 0.26667 0.28590 0.29334 0.29469 0.31666 0.32667 0.33838 0.34174 0.35067 0.35618 0.36917 0.38485 0.39757 0.40695 0.41538 0.43354 0.44874 0.46159 0.47252 0.48206 0.48930 0.51155 0.52612 0.54301 0.55240 0.57164 0.58066 0.59926 0.64231 0.65386 0.66891 0.68545 0.69673 0.70834 0.71638 0.72754 0.75603 0.76800 0.79249 0.81939 0.83356 0.84744 0.88067 0.90188 0.93370 0.93931 0.95107 0.97558 0.98849 1.00056 1.03586 1.04813 1.06277 1.08474 1.10643 1.13805 1.13908 1.15781 1.17394 1.18043 1.20544 1.22190 1.29958 1.35284 1.40991 1.44239 1.65248 1.75744 5.84475 5.84493 5.86586 5.87219 5.88223 5.88848 5.89265 5.89408 5.89545 8.56741 8.67238 8.71709 22.33802 22.44151 22.49321 22.56327 22.58241 22.63143 22.65294 22.66469 22.68341 41.49624 41.52301 217.43983 217.54909 217.60141 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 Cl Cl Cl O O C C C C C C C C C H H H H H H H H H H H H H 0.143359 0.109989 0.106175 -0.248147 -0.192754 -0.070172 0.016909 -0.424993 -0.443658 -0.398365 -0.400637 -0.743089 0.514866 -0.763026 0.219300 0.238721 0.208370 0.195004 0.233720 0.213968 0.195523 0.206052 0.202615 0.213403 0.245653 0.216074 0.205141 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 Cl Cl Cl O O C C C C C C C C C 0.143359 0.109989 0.106175 -0.248147 -0.192754 0.149127 0.255629 -0.021619 0.004030 0.003210 0.015381 -0.076221 0.514866 -0.763026 0.00000 1.53135985e+00 1.45988433e-01 2.98875799e-01 1.48749883e+02 2.80044161e+00 1.26557500e+02 7.49419938e+00 1.46101868e+00 1.13367221e+02 -10.2077 -0.7225 -0.0025 -0.0019 0.0009 9.6318 17.6300 41.0370 53.3337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1649 40.8258 53.2845 66.8196 110.2058 155.6243 160.5543 172.9295 206.3436 212.7037 250.4391 268.3420 280.4895 312.3731 327.0501 358.5737 375.5838 391.3240 423.4681 437.1165 503.7206 542.7915 610.0537 698.5685 752.3964 758.5677 785.0640 816.6656 829.0433 863.5627 879.9097 907.0479 934.4563 960.1703 977.6424 993.0328 1056.2610 1074.9894 1097.2572 1110.8255 1154.8465 1162.8409 1169.1323 1221.2418 1246.9733 1247.9490 1289.2817 1298.9470 1307.9259 1327.9263 1336.1281 1338.8005 1348.0592 1365.3041 1390.5258 1462.2118 1464.5726 1469.0917 1473.8620 1477.0986 1485.0297 1637.7854 2963.7681 2974.5194 2975.4426 2977.8917 2978.4088 2993.2529 3007.7807 3033.4478 3039.7812 3047.9480 3063.5254 3068.5440 3090.0714 5.7044 6.1857 8.0428 4.7834 4.0446 5.4685 4.2740 4.7661 1.6515 2.0495 9.1845 10.8740 6.6101 1.7191 9.1973 2.6201 3.2814 16.4939 3.9659 3.3753 3.3290 2.0339 13.2875 7.3188 7.4768 12.1456 2.1694 2.2223 1.9055 2.0638 2.4499 1.7765 5.0139 2.9759 1.3045 1.6308 1.3825 1.8202 1.6669 2.6643 2.2686 2.0620 5.9726 1.4558 1.2752 1.3815 1.3147 1.2097 1.2734 1.3749 1.4423 1.4153 1.5047 1.6085 1.2179 1.0839 1.0872 1.0797 1.0707 1.0788 1.0535 12.3289 1.0662 1.0640 1.0530 1.0605 1.0650 1.0633 1.0831 1.0973 1.0980 1.1011 1.1033 1.0984 1.0993 0.0010 0.0061 0.0135 0.0126 0.0289 0.0780 0.0649 0.0840 0.0414 0.0546 0.3394 0.4613 0.3064 0.0988 0.5796 0.1985 0.2727 1.4881 0.4190 0.3800 0.4977 0.3531 2.9136 2.1043 2.4938 4.1177 0.7878 0.8733 0.7716 0.9068 1.1176 0.8612 2.5796 1.6165 0.7346 0.9475 0.9088 1.2393 1.1824 1.9370 1.7826 1.6428 4.8100 1.2793 1.1683 1.2676 1.2875 1.2026 1.2835 1.4285 1.5171 1.4946 1.6110 1.7666 1.3874 1.3654 1.3740 1.3730 1.3704 1.3868 1.3689 19.4845 5.5178 5.5465 5.4929 5.5407 5.5664 5.6130 5.7729 5.9491 5.9779 6.0270 6.1010 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