Gaussian 09 GINC-KIMIK2133 CBGUSER 000090331 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.8243999999999 0 1 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,6,5,2,1,3,4,7/E:(15,16)/CRV:1.3,2.3,6.3,7.3/rA:23ClClClClClClOCCCCCCC3C3C3C3HHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s7s8;s5s10;s6s11s14;s9;s13s16;s8;s9;s13;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20251.inp" -scrdir="/scratch/" chk=000090331.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 13 13 14 16 16 17 10 11 12 12 14 15 13 23 9 10 13 18 11 16 19 12 14 12 15 17 20 15 17 21 22 1.7523 1.7516 1.7931 1.8038 1.6934 1.6929 1.4216 0.9725 1.5743 1.5704 1.5375 1.0983 1.5656 1.4944 1.097 1.5654 1.5179 1.5636 1.5173 1.4964 1.0926 1.3385 1.3369 1.0806 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 9 10 10 13 8 8 8 11 11 16 1 1 1 8 8 12 2 2 2 9 9 12 3 3 3 4 4 10 7 7 7 8 8 17 5 5 10 6 6 11 9 9 17 13 13 16 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 10 13 18 13 18 18 11 16 19 16 19 19 8 12 14 12 14 14 9 12 15 12 15 15 4 10 11 10 11 11 8 17 20 17 20 20 10 15 15 11 14 14 17 21 21 16 22 22 107.3493 101.8983 106.486 109.5923 118.0197 110.2151 110.0493 102.8165 103.794 110.1456 118.101 111.9103 109.3758 113.6446 115.2587 116.3865 101.7238 109.014 98.967 114.0057 115.2127 116.5436 101.9101 108.2357 99.0184 106.3615 114.9714 114.6969 114.4781 114.5191 91.725 110.4361 108.3651 108.2452 104.1966 113.7303 111.7368 124.6506 127.9158 107.425 124.5326 128.0797 107.3535 112.2512 123.658 124.0884 113.2387 123.163 123.5982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 10 10 10 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 10 10 10 18 18 18 8 8 8 16 16 16 19 19 19 8 8 11 11 19 19 1 1 1 8 8 8 14 14 14 1 1 8 8 12 12 2 2 2 9 9 9 15 15 15 2 2 9 9 12 12 7 7 8 8 20 20 5 5 10 10 9 9 21 21 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 15 15 15 15 17 17 17 17 8 17 20 11 16 19 11 16 19 11 16 19 1 12 14 1 12 14 1 12 14 7 17 20 7 17 20 7 17 20 2 12 15 2 12 15 2 12 15 17 21 17 21 17 21 3 4 11 3 4 11 3 4 11 5 15 5 15 5 15 3 4 10 3 4 10 3 4 10 6 14 6 14 6 14 16 22 16 22 16 22 6 11 6 11 13 22 13 22 -63.0535 -176.5984 62.0483 -1.1459 122.4451 -120.5579 -125.4115 -1.8204 115.1765 115.5868 -120.8221 -3.8252 162.6622 38.1492 -65.7305 -81.1929 154.2942 50.4145 46.3816 -78.1314 177.9889 -114.5997 1.5736 123.4778 131.7564 -112.0704 9.8338 4.103 120.2763 -117.8195 -161.0359 -36.2505 67.5276 85.4685 -149.7461 -45.968 -42.8583 81.9271 -174.2947 1.4481 -179.0921 114.405 -66.1352 -116.0855 63.3743 59.7593 -63.8448 178.1275 -176.8173 59.5787 -58.449 -65.1261 171.2698 53.2421 21.2436 -159.7564 -108.8848 70.1152 145.3346 -35.6654 -59.8482 63.5569 -178.4505 176.1744 -60.4205 57.5721 65.2406 -171.3544 -53.3618 -21.8706 160.108 108.1746 -69.8469 -146.0242 35.9544 116.8626 -63.2625 -0.7489 179.1261 -123.9613 55.9136 0.8844 178.8137 -178.0728 -0.1435 -0.4753 179.6504 -179.9323 0.1934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 9591 NPrTT= 44920 LenC2= 8244 LenP2D= 25216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.07D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00492 0.01044 0.01230 0.01394 0.01678 0.01910 0.01920 0.02903 0.03118 0.03386 0.04349 0.04602 0.04794 0.05192 0.05500 0.05901 0.06003 0.06386 0.06829 0.07341 0.07546 0.07784 0.08069 0.08647 0.10128 0.10537 0.10577 0.12653 0.13067 0.13326 0.15429 0.15996 0.16741 0.17655 0.19194 0.21940 0.22614 0.23352 0.23664 0.24902 0.24992 0.26201 0.26405 0.27176 0.27558 0.27730 0.28617 0.30312 0.30585 0.31238 0.33409 0.33914 0.34108 0.34670 0.35265 0.35894 0.36591 0.37000 0.43713 0.51400 0.53085 0.55799 RFO step: Lambda=-2.40955326D-06. 1 2 3 0.00195544 0.00000238 0.00000000 0.00000263 0.00000189 0.00000189 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 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 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 3.47853 3.47007 3.49527 3.51803 3.35374 3.34409 2.78564 1.87344 2.99352 2.96358 2.95013 2.08031 2.99712 2.85915 2.08538 2.97326 2.90276 2.97576 2.89313 2.86625 2.09753 2.56953 2.56544 2.06626 2.06575 1.89940 1.79243 1.86428 1.93830 2.03359 1.91193 1.91886 1.78864 1.81390 1.97052 2.04083 1.87434 1.96926 1.98675 2.03286 2.01660 1.76846 1.89808 1.72963 1.99077 2.02977 2.02431 1.76078 1.89022 1.73428 1.87293 2.00465 2.00363 1.98232 1.98344 1.61228 1.95878 1.89079 1.90533 1.81338 1.94758 1.94630 2.17404 2.23290 1.87399 2.17076 2.23764 1.87142 1.95835 2.13402 2.19050 1.97455 2.11016 2.19825 -1.41719 2.87405 0.75146 -0.00681 2.12593 -2.01751 -2.15541 -0.02267 2.11707 2.03551 -2.11494 0.02480 2.85092 0.65462 -1.15683 -1.40160 2.68529 0.87384 0.78991 -1.40639 3.06534 -2.02380 0.01510 2.11437 2.26895 -1.97533 0.12395 0.08094 2.11984 -2.06407 -2.83068 -0.64122 1.17006 1.48218 -2.61155 -0.80027 -0.75122 1.43824 -3.03366 0.02324 3.13948 1.97924 -1.18770 -2.11733 0.99891 1.02092 -1.14429 3.09455 -3.09696 1.02102 -1.02333 -1.15347 2.96451 0.92015 0.40635 -2.80248 -1.85268 1.22167 2.59211 -0.61671 -1.03406 1.13124 -3.10854 3.08616 -1.03173 1.01168 1.15158 -2.96631 -0.92290 -0.41928 2.80415 1.84466 -1.21509 -2.60869 0.61474 2.08481 -1.03505 -0.00103 -3.12090 -2.10117 1.06215 0.01693 3.07255 -3.05445 0.00117 -0.01463 3.10393 -3.12989 -0.01133 -0.00017 -0.00012 0.00026 -0.00010 -0.00008 0.00003 0.00012 0.00011 0.00000 -0.00021 0.00003 0.00007 -0.00025 0.00022 0.00006 0.00031 0.00013 0.00012 0.00036 0.00011 0.00015 0.00008 0.00011 0.00008 0.00006 0.00006 0.00004 0.00006 -0.00003 -0.00010 -0.00003 0.00007 0.00009 -0.00003 -0.00003 -0.00009 0.00006 0.00000 0.00005 0.00001 0.00001 -0.00005 -0.00011 0.00008 0.00010 -0.00004 0.00003 -0.00005 -0.00011 0.00005 0.00003 -0.00002 0.00001 0.00007 -0.00007 -0.00003 -0.00002 -0.00005 0.00005 0.00002 -0.00004 0.00004 -0.00012 0.00009 0.00003 -0.00003 0.00005 -0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00012 -0.00008 0.00000 0.00002 -0.00003 0.00005 -0.00003 -0.00006 0.00012 0.00005 0.00001 0.00001 -0.00006 -0.00009 -0.00004 -0.00005 -0.00009 0.00000 -0.00001 -0.00005 -0.00002 -0.00003 -0.00006 0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00002 0.00007 0.00001 0.00005 -0.00004 -0.00008 -0.00007 -0.00002 -0.00005 -0.00005 -0.00001 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00007 0.00000 0.00005 -0.00004 0.00003 -0.00007 -0.00015 -0.00008 0.00000 -0.00001 0.00003 0.00001 0.00008 0.00007 0.00002 0.00000 0.00006 -0.00004 -0.00006 -0.00001 0.00008 0.00006 0.00011 -0.00002 -0.00001 0.00004 0.00006 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00085 -0.00081 -0.00035 -0.00042 -0.00095 -0.00090 -0.00067 -0.00028 0.00021 -0.00031 -0.00004 -0.00004 -0.00031 0.00003 0.00013 0.00039 -0.00009 0.00015 0.00023 -0.00014 0.00010 0.00010 0.00005 0.00001 0.00006 -0.00057 0.00003 -0.00003 0.00008 0.00000 -0.00022 0.00014 -0.00002 -0.00013 -0.00026 -0.00022 0.00074 -0.00017 -0.00010 0.00012 0.00020 -0.00002 -0.00092 0.00074 -0.00014 0.00001 0.00025 -0.00030 -0.00036 0.00053 0.00033 0.00013 -0.00005 -0.00006 -0.00030 -0.00014 -0.00039 -0.00065 0.00021 0.00014 0.00036 0.00029 0.00003 0.00001 -0.00009 0.00003 -0.00015 0.00008 0.00015 0.00019 -0.00033 -0.00013 0.00037 -0.00022 0.00066 0.00110 0.00102 0.00083 0.00053 0.00010 0.00084 0.00053 0.00010 0.00063 0.00033 -0.00010 -0.00046 -0.00054 -0.00107 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-0.00001 0.00082 0.00003 -0.00021 -0.00088 0.00019 -0.00013 0.00006 -0.00008 0.00013 0.00021 -0.00057 0.00025 -0.00032 0.00032 0.00034 -0.00023 -0.00048 0.00037 -0.00040 0.00025 0.00011 -0.00035 0.00013 0.00026 -0.00012 0.00018 -0.00002 0.00013 0.00032 -0.00048 -0.00490 -0.00464 -0.00549 0.00153 0.00111 0.00053 0.00138 0.00096 0.00038 0.00087 0.00045 -0.00014 -0.00129 -0.00136 -0.00121 -0.00099 -0.00107 -0.00092 -0.00148 -0.00155 -0.00140 0.00045 0.00055 0.00061 0.00039 0.00048 0.00054 0.00125 0.00134 0.00140 -0.00124 -0.00135 -0.00179 -0.00135 -0.00147 -0.00190 -0.00122 -0.00134 -0.00177 -0.00238 -0.00038 -0.00188 0.00012 -0.00158 0.00043 -0.00062 -0.00081 -0.00036 -0.00004 -0.00024 0.00022 -0.00045 -0.00065 -0.00019 0.00098 0.00041 0.00056 -0.00001 0.00075 0.00018 0.00092 0.00062 0.00083 0.00052 0.00023 0.00044 0.00058 0.00028 0.00049 -0.00007 -0.00046 0.00106 0.00067 0.00011 -0.00029 -0.00247 -0.00110 -0.00213 -0.00076 -0.00161 -0.00024 -0.00083 -0.00045 -0.00020 0.00018 0.00295 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-0.00183 0.00073 -0.00082 0.00174 -0.00049 -0.00120 -0.00032 0.00002 -0.00070 0.00018 -0.00116 -0.00187 -0.00099 0.00155 0.00021 0.00193 0.00059 0.00209 0.00075 0.00112 0.00098 0.00097 0.00111 0.00097 0.00096 0.00148 0.00134 0.00133 -0.00027 -0.00014 0.00055 0.00068 -0.00062 -0.00050 -0.00187 -0.00242 -0.00085 -0.00140 -0.00100 -0.00155 -0.00130 -0.00145 0.00013 -0.00002 0.00195 0.00255 -0.00073 -0.00012 3.47748 3.46917 3.49570 3.51733 3.35295 3.34357 2.78575 1.87349 2.99358 2.96310 2.95020 2.08047 2.99630 2.85969 2.08549 2.97457 2.90281 2.97598 2.89424 2.86658 2.09781 2.56954 2.56560 2.06645 2.06585 1.90014 1.79232 1.86454 1.93888 2.03367 1.91102 1.91905 1.78929 1.81374 1.96972 2.03999 1.87582 1.96888 1.98723 2.03283 2.01673 1.76835 1.89679 1.73036 1.99145 2.02981 2.02436 1.75959 1.89005 1.73467 1.87331 2.00471 2.00372 1.98248 1.98257 1.61238 1.95807 1.89046 1.90589 1.81329 1.94747 1.94696 2.17367 2.23316 1.87401 2.17045 2.23761 1.87175 1.95838 2.13440 2.19016 1.97455 2.11086 2.19755 -1.42142 2.87051 0.74699 -0.00444 2.12757 -2.01689 -2.15319 -0.02117 2.11755 2.03701 -2.11416 0.02456 2.84917 0.65272 -1.15911 -1.40307 2.68366 0.87183 0.78796 -1.40849 3.06286 -2.02351 0.01461 2.11455 2.26917 -1.97590 0.12405 0.08219 2.12031 -2.06293 -2.83256 -0.64348 1.16772 1.48046 -2.61365 -0.80245 -0.75305 1.43602 -3.03596 0.02112 3.13992 1.97741 -1.18697 -2.11816 1.00065 1.02043 -1.14548 3.09423 -3.09694 1.02033 -1.02315 -1.15463 2.96263 0.91916 0.40790 -2.80227 -1.85075 1.22226 2.59421 -0.61596 -1.03294 1.13222 -3.10757 3.08726 -1.03076 1.01264 1.15305 -2.96497 -0.92157 -0.41955 2.80401 1.84522 -1.21441 -2.60932 0.61424 2.08294 -1.03748 -0.00188 -3.12230 -2.10217 1.06060 0.01563 3.07110 -3.05433 0.00114 -0.01268 3.10648 -3.13062 -0.01145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000079 0.008786 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.887667e-06 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 1 2 3 4 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 13 13 14 16 16 17 10 11 12 12 14 15 13 23 9 10 13 18 11 16 19 12 14 12 15 17 20 15 17 21 22 1.8408 1.8363 1.8496 1.8617 1.7747 1.7696 1.4741 0.9914 1.5841 1.5683 1.5611 1.1009 1.586 1.513 1.1035 1.5734 1.5361 1.5747 1.531 1.5168 1.11 1.3597 1.3576 1.0934 1.0931 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 13 9 9 9 10 10 13 8 8 8 11 11 16 1 1 1 8 8 12 2 2 2 9 9 12 3 3 3 4 4 10 7 7 7 8 8 17 5 5 10 6 6 11 9 9 17 13 13 16 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 10 13 18 13 18 18 11 16 19 16 19 19 8 12 14 12 14 14 9 12 15 12 15 15 4 10 11 10 11 11 8 17 20 17 20 20 10 15 15 11 14 14 17 21 21 16 22 22 108.8274 102.6987 106.8153 111.0566 116.5163 109.5457 109.9426 102.4816 103.929 112.9025 116.9309 107.3919 112.8301 113.8323 116.4746 115.5424 101.3251 108.7522 99.1003 114.0626 116.2971 115.9847 100.885 108.3016 99.3669 107.3109 114.8582 114.7998 113.5788 113.6427 92.3768 112.2299 108.334 109.1676 103.8989 111.5883 111.5147 124.5634 127.9356 107.3719 124.3756 128.2072 107.2246 112.2052 122.2705 125.5066 113.1331 120.9035 125.9502 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 23 23 23 10 10 10 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 10 10 10 18 18 18 8 8 8 16 16 16 19 19 19 8 8 11 11 19 19 1 1 1 8 8 8 14 14 14 1 1 8 8 12 12 2 2 2 9 9 9 15 15 15 2 2 9 9 12 12 7 7 8 8 20 20 5 5 10 10 9 9 21 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 15 15 15 15 17 17 17 8 17 20 11 16 19 11 16 19 11 16 19 1 12 14 1 12 14 1 12 14 7 17 20 7 17 20 7 17 20 2 12 15 2 12 15 2 12 15 17 21 17 21 17 21 3 4 11 3 4 11 3 4 11 5 15 5 15 5 15 3 4 10 3 4 10 3 4 10 6 14 6 14 6 14 16 22 16 22 16 22 6 11 6 11 13 22 13 -81.1991 164.6709 43.0555 -0.39 121.807 -115.5949 -123.4958 -1.2988 121.2993 116.626 -121.177 1.4211 163.3457 37.5072 -66.2813 -80.3058 153.8558 50.0672 45.2584 -80.5801 175.6313 -115.9554 0.8651 121.1447 130.0015 -113.1779 7.1016 4.6374 121.4579 -118.2625 -162.1861 -36.7393 67.0393 84.9224 -149.6308 -45.8521 -43.0415 82.4053 -173.8161 1.3315 179.8791 113.4022 -68.0502 -121.3143 57.2333 58.4944 -65.5627 177.3044 -177.4425 58.5004 -58.6325 -66.0891 169.8537 52.7208 23.2819 -160.5703 -106.1509 69.9968 148.5172 -35.335 -59.2472 64.8154 -178.1063 176.8239 -59.1135 57.9648 65.9805 -169.9569 -52.8785 -24.0231 160.6659 105.6913 -69.6196 -149.4671 35.2219 119.4509 -59.3042 -0.0592 -178.8142 -120.3884 60.8565 0.9701 176.0443 -175.0074 0.0668 -0.8383 177.8422 -179.3297 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.8243999999999 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,6,5,2,1,3,4,7/E:(15,16)/CRV:1.3,2.3,6.3,7.3/rA:23ClClClClClClOCCCCCCC3C3C3C3HHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s7s8;s5s10;s6s11s14;s9;s13s16;s8;s9;s13;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523897 0.000000 3.461846 3.453828 0.000000 3.504202 3.498805 2.879390 0.000000 3.309495 5.465006 4.211823 5.561433 0.000000 5.465873 3.312112 4.214981 5.561621 3.423257 0.000000 4.210602 6.220395 6.486414 5.187222 5.013699 6.168291 0.000000 2.782787 4.057845 4.120065 3.070789 3.799747 4.451088 2.431305 0.000000 4.052001 2.783983 4.114426 3.082615 4.433412 3.775203 3.446909 1.574292 0.000000 1.752282 3.933455 2.834717 2.836181 2.845106 3.972494 3.719961 1.570396 2.442126 0.000000 3.933886 1.751621 2.828935 2.835359 3.970977 2.842602 4.730953 2.454173 1.565593 2.245596 0.000000 2.803912 2.801144 1.793090 1.803755 3.911388 3.912988 4.850066 2.432213 2.430296 1.565404 1.563602 0.000000 3.567103 5.138447 5.406781 4.602587 3.780660 4.765460 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4.720334 2.046344 2.215776 3.289447 2.749638 4.015383 4.168264 1.092612 2.795497 3.596111 3.135203 2.154972 2.927139 4.137173 0.000000 6.040413 3.582872 5.933170 5.264374 5.373360 3.761601 4.253983 3.462768 2.278347 4.396188 3.118354 4.495592 3.401207 4.185031 3.436045 1.080621 2.138760 4.161869 2.661488 4.109030 0.000000 5.715995 5.640165 6.907722 6.288299 4.838605 4.772898 2.823194 3.437090 3.386675 4.521063 4.483662 5.402250 2.275474 4.286840 4.265824 2.134369 1.081107 4.138035 4.026157 2.651720 2.540772 0.000000 3.731584 6.612824 6.405387 5.076181 5.051243 6.626839 0.972455 2.603991 3.909795 3.651982 5.047233 4.859763 1.947116 4.500094 5.244179 4.061654 3.205633 2.360608 4.230250 2.291975 5.068926 3.727818 0.000000 0.3175262 0.2915654 0.2688673 -100.72303 -18.77267 -10.05299 -10.02105 -10.01938 -9.99411 -9.99350 -9.97193 -9.94763 -9.94467 -9.92356 -9.91815 -9.22681 -9.22501 -9.21001 -9.20762 -9.20513 -9.20375 -7.05244 -7.05067 -7.03872 -7.03769 -7.03691 -7.03608 -7.03588 -7.03335 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97483 1.00920 1.08990 0.92363 1.80299 1.78351 1.80198 0.22699 0.22859 0.22692 0.93029 0.68250 0.91941 0.93557 0.51448 0.88714 0.74383 1.22402 0.97484 1.00915 1.09149 0.91882 1.79555 1.79554 1.79735 0.22751 0.22755 0.22734 0.83665 0.83636 0.86009 0.76530 0.76394 0.79989 0.74385 1.22399 0.97498 1.00973 1.09616 0.89690 1.78480 1.80246 1.80034 0.22877 0.22695 0.22717 0.69581 0.92464 0.89683 0.54771 0.90835 0.84694 0.74385 1.22399 0.97499 1.00968 1.09474 0.89967 1.80330 1.79864 1.78567 0.22680 0.22735 0.22873 0.93563 0.87480 0.70599 0.92256 0.84131 0.56325 0.74383 1.22401 0.97496 1.00852 1.09839 0.91263 1.80156 1.80327 1.78364 0.22704 0.22644 0.22809 0.91237 0.94001 0.68942 0.90950 0.89536 0.51697 0.74383 1.22401 0.97497 1.00851 1.09929 0.91302 1.80111 1.78783 1.79948 0.22703 0.22775 0.22672 0.90725 0.74268 0.89193 0.89486 0.60402 0.82092 1.13230 0.85946 0.94543 0.90441 1.15730 1.01696 1.29027 0.39912 0.22642 0.47921 1.17436 0.81390 0.72371 0.58687 0.85558 0.88926 0.86957 0.03445 0.17286 0.07577 1.17432 0.81397 0.72583 0.58630 0.83541 0.85859 0.93853 -0.00696 -0.02205 0.25538 1.17443 0.81372 0.70857 0.74747 0.88718 0.79125 0.87608 0.10055 0.03973 0.08726 1.17443 0.81371 0.71105 0.73237 0.86722 0.82338 0.86528 0.08196 0.08731 0.05932 1.17469 0.81353 0.70714 0.88143 0.81081 0.87265 0.77995 0.15770 0.16294 0.21725 1.17434 0.81403 0.74685 0.57837 0.78922 0.88362 0.92364 0.05140 0.09826 0.13721 1.17427 0.81388 0.73536 0.58556 0.88516 0.91886 0.81580 0.20753 -0.01907 -0.08289 1.17428 0.81387 0.73642 0.59491 0.87806 0.85841 0.87891 0.19458 -0.08574 -0.01963 1.17442 0.81401 0.75935 0.49666 0.86829 0.93684 0.80298 0.10080 0.16520 0.14713 1.17444 0.81404 0.76458 0.47055 0.90443 0.89298 0.80493 0.14806 0.03966 0.16780 0.51191 0.14705 0.51297 0.15979 0.52245 0.23908 0.51791 0.21362 0.51734 0.22341 0.49807 0.15738 1.5703 0.3552 0.3239 1.6422 -147.4024 -134.9488 -138.4241 -2.3757 1.3149 0.2248 -7.1439 5.3096 1.8343 -2.3757 1.3149 0.2248 116.1778 40.7920 -28.2348 72.3193 8.3965 10.6897 50.2967 11.0393 -12.6174 1.5254 -2639.5837 -1995.7049 -1799.1926 19.4962 -31.2118 -4.6582 -19.2711 -71.1482 -18.1430 -693.1357 -736.4295 -640.3102 -4.8844 -37.4153 1.1762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.8243999999999 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,6,5,2,1,3,4,7/E:(15,16)/CRV:1.3,2.3,6.3,7.3/rA:23ClClClClClClOCCCCCCC3C3C3C3HHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s7s8;s5s10;s6s11s14;s9;s13s16;s8;s9;s13;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.729484 0.000000 3.563692 3.565625 0.000000 3.626485 3.613330 2.989325 0.000000 3.401175 5.645742 4.374163 5.717355 0.000000 5.647420 3.402022 4.386525 5.713488 3.545406 0.000000 4.267629 6.412042 6.608624 5.274970 4.990582 6.238393 0.000000 2.860194 4.160320 4.172168 3.070853 3.851393 4.517989 2.520193 0.000000 4.157659 2.874421 4.182059 3.078260 4.518118 3.841878 3.551605 1.584100 0.000000 1.840761 4.046475 2.888479 2.878310 2.932971 4.077899 3.773533 1.568258 2.461913 0.000000 4.051877 1.836282 2.888622 2.880414 4.076223 2.921437 4.833994 2.472000 1.586009 2.271719 0.000000 2.906234 2.900642 1.849616 1.861664 4.026917 4.027484 4.933720 2.429829 2.436875 1.573381 1.574702 0.000000 3.612282 5.244919 5.461563 4.626007 3.747182 4.782659 1.474097 1.561141 2.525343 2.661328 3.583653 3.850610 0.000000 2.861168 3.994331 3.127574 4.106755 1.774725 2.820807 4.402261 2.523451 2.916331 1.536075 2.329301 2.366340 3.011795 0.000000 3.999000 2.859940 3.129636 4.107406 2.822346 1.769618 4.983999 2.924866 2.526713 2.335731 1.530976 2.368192 3.538502 1.359737 0.000000 5.137381 3.653888 5.415352 4.587808 4.691239 3.717927 3.399030 2.439757 1.512997 3.481871 2.641635 3.795804 2.400301 3.442631 2.962208 0.000000 4.908302 4.867653 5.997290 5.234620 4.315667 4.270769 2.424890 2.423895 2.384254 3.557719 3.538733 4.378248 1.516752 3.489052 3.477921 1.357570 0.000000 2.938782 4.716410 4.561503 2.771196 4.751342 5.560481 2.517834 1.100850 2.230324 2.196925 3.205128 2.823971 2.195763 3.479617 3.919764 3.204295 3.181725 0.000000 4.736818 2.905053 4.557676 2.779532 5.566430 4.716651 4.004769 2.255608 1.103534 3.206123 2.186209 2.822794 3.304850 3.912031 3.465414 2.191482 3.156940 2.409239 0.000000 3.357233 5.741328 5.481350 5.179969 2.918890 4.673705 2.116463 2.223579 3.298134 2.699487 3.987107 4.126774 1.109965 2.701643 3.529758 3.157021 2.183439 2.940524 4.212726 0.000000 6.159670 3.611614 6.007863 5.265029 5.448439 3.762111 4.358940 3.493238 2.291568 4.432751 3.130776 4.511425 3.452672 4.226757 3.460361 1.093419 2.182389 4.207299 2.691989 4.154409 0.000000 5.784583 5.756248 6.999840 6.325040 4.814439 4.775175 2.821148 3.469389 3.439987 4.548139 4.535927 5.439534 2.280050 4.303991 4.296705 2.186427 1.093150 4.169018 4.152212 2.679404 2.634418 0.000000 3.883768 6.981537 6.683833 5.429608 4.977586 6.742111 0.991380 2.870613 4.181608 3.840662 5.305005 5.130991 2.024606 4.582697 5.386483 4.239923 3.273726 2.709517 4.643576 2.280569 5.251806 3.668141 0.000000 0.3052712 0.2804819 0.2550300 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= 222 222 222 222 222 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 9591 NPrTT= 44920 LenC2= 8197 LenP2D= 24993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.22D-03 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= 222 222 222 222 222 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3218.82934606035 -3218.31301141680 0.516334643557 -3218.88213529727 -0.569123880475 -3218.98022951230 -0.098094215027 -3219.02375447514 -0.043524962845 -3219.03847681826 -0.014722343120 -3219.03969985990 -0.001223041641 -3219.04034260688 -0.000642746974 -3219.04040452768 -0.000061920804 -3219.04041663919 -0.000012111502 -3219.04041904254 -0.000002403352 -3219.04062189025 -0.000202847711 -3219.04062235592 -0.000000465674 -3219.04062207776 0.000000278162 -3219.04062257450 -0.000000496744 -3219.04062258618 -0.000000011672 -3219.04062258673 -0.000000000551 -3219.04062258678 -0.000000000051 -3219.04062258668 0.000000000095 -3219.04062259 19 3.210475394964e+03 -1.213778362035e+04 3.453398749522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206491. IVT= 180516 IEndB= 180516 NGot= 4160749568 MDV= 3807706158 LenX= 3807706158 LenY= 3807652817 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. 6.17811730e-01 1.39760016e-01 1.27416051e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.003620197 -0.037777336 0.012331171 -0.023217689 0.024907995 -0.019067147 -0.021988372 -0.003403864 0.012770481 0.005238092 -0.008368791 -0.021410629 0.009257308 -0.007736958 0.040725384 -0.009291153 0.035854950 0.017596406 0.028073106 -0.001230778 -0.015044658 -0.014564513 0.003854679 -0.000391511 0.004857101 -0.007517879 -0.005664852 0.004219868 0.016523473 -0.013649832 0.011631399 -0.011706826 0.002693040 0.015552160 0.008404736 0.004400574 -0.009496525 0.006222721 0.007201048 0.000694401 -0.006291341 -0.020787487 0.001826560 -0.010827690 -0.017732271 -0.009940005 0.009209900 -0.001794086 0.008709815 0.004150468 0.009659710 -0.000842419 -0.003742731 0.000090342 -0.009119453 0.000177710 -0.005158790 -0.005525243 -0.002095280 0.012743926 -0.002482996 0.008318341 -0.003962591 0.008746870 0.001287553 0.003721210 0.004041488 -0.018213054 0.000730564 0.040725384 0.013499136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3219.06265333530 -3219.06292944937 -0.000276114068 -3219.06292548831 0.000003961060 -3219.06293444637 -0.000008958060 -3219.06318954070 -0.000255094329 -3219.06318913037 0.000000410328 -3219.06318969961 -0.000000569241 -3219.06319027813 -0.000000578517 -3219.06319035862 -0.000000080494 -3219.06319036281 -0.000000004184 -3219.06319036295 -0.000000000142 -3219.06319036291 0.000000000042 -3219.06319036293 -0.000000000018 -3219.06319036 13 3.209176698727e+03 -1.203846788295e+04 3.404604754534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206491. IVT= 180516 IEndB= 180516 NGot= 4160749568 MDV= 3807706158 LenX= 3807706158 LenY= 3807652817 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. (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 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-0.00800 -0.01232 -0.00794 -0.01093 -0.00769 -0.00894 -0.00680 -0.00531 -0.00227 0.00852 -0.00601 0.01108 -0.00511 -0.02777 0.00936 -0.02043 -0.00419 0.01861 0.04597 -0.00494 -0.03679 -0.03809 0.02338 -0.00243 0.02821 -0.00544 -0.01344 0.01571 -0.01280 0.03919 -0.01440 0.00220 -0.00413 -0.00066 0.00280 0.01021 0.00156 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97504 1.00963 1.09355 0.91819 1.80289 1.78244 1.80179 0.22723 0.22908 0.22719 0.92603 0.66347 0.91372 0.95168 0.54480 0.90900 0.74385 1.22399 0.97506 1.00957 1.09485 0.91473 1.79507 1.79447 1.79758 0.22787 0.22793 0.22759 0.82636 0.81888 0.85944 0.78785 0.77498 0.83234 0.74386 1.22397 0.97511 1.00998 1.09872 0.89963 1.78445 1.80239 1.79989 0.22901 0.22712 0.22737 0.68823 0.92161 0.88894 0.57381 0.92117 0.85953 0.74386 1.22397 0.97512 1.00990 1.09686 0.90268 1.80319 1.79902 1.78459 0.22695 0.22748 0.22908 0.93242 0.87751 0.68884 0.93345 0.86537 0.57612 0.74385 1.22398 0.97531 1.00874 1.10055 0.91688 1.80111 1.80321 1.78271 0.22733 0.22672 0.22857 0.90343 0.93580 0.67180 0.91765 0.91543 0.55639 0.74385 1.22398 0.97531 1.00871 1.10161 0.91684 1.80172 1.78625 1.79906 0.22722 0.22823 0.22704 0.91197 0.71762 0.88282 0.92073 0.62185 0.84065 1.13239 0.85941 0.94827 0.92074 1.12997 1.03799 1.26062 0.40120 0.26394 0.47783 1.17439 0.81394 0.72460 0.59087 0.84750 0.88523 0.86945 0.01201 0.17122 0.09052 1.17437 0.81399 0.72676 0.60448 0.82407 0.85155 0.93280 -0.00533 -0.00779 0.25553 1.17455 0.81373 0.71145 0.76407 0.88060 0.75695 0.86157 0.07727 0.08329 0.04849 1.17456 0.81372 0.71265 0.75461 0.84701 0.80114 0.84736 0.09160 0.08029 0.05006 1.17484 0.81351 0.71253 0.89377 0.79036 0.85603 0.75344 0.14655 0.13180 0.22576 1.17445 0.81404 0.74315 0.60820 0.76928 0.86713 0.91306 0.05148 0.10567 0.15342 1.17441 0.81390 0.73379 0.63627 0.86481 0.90154 0.78372 0.20399 -0.04274 -0.07158 1.17442 0.81390 0.73542 0.65031 0.86145 0.82954 0.85828 0.19271 -0.09237 -0.02601 1.17446 0.81406 0.75911 0.51364 0.85755 0.92862 0.79771 0.09949 0.16021 0.15069 1.17449 0.81408 0.76462 0.48783 0.89642 0.87971 0.79964 0.14422 0.04284 0.17145 0.50841 0.14409 0.50945 0.16107 0.51346 0.25520 0.51170 0.22433 0.51142 0.23300 0.48823 0.16499 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C H H H H H H 0.056423 0.067619 0.125222 0.103581 0.060536 0.064534 -0.432357 -0.179729 -0.170417 -0.171991 -0.173009 -0.498587 -0.199871 0.001879 0.002355 -0.255540 -0.175300 0.347497 0.329485 0.231338 0.263973 0.255578 0.346782 0.00000 8.16858098e-01 1.71305469e-01 1.90576778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0762 0.4354 0.4844 2.1760 -146.1340 -135.8403 -139.2521 -2.8172 2.8633 -0.8652 -5.7252 4.5685 1.1567 -2.8172 2.8633 -0.8652 128.6349 40.6490 -27.8236 73.5935 3.6251 16.6550 50.1650 11.3687 -10.5679 -1.5753 -2647.2599 -2110.3789 -1875.9142 12.1712 -42.6142 5.6325 -21.9203 -94.5899 -16.5872 -716.4840 -765.0546 -672.8089 -16.9172 -40.2177 6.8010 0 -3219.0631904 6.462E-9 1.795E-4 -4.2565383,3.396551,0.8599874,-2.0945252,2.1288286,-0.6432781 C01 [X(C10H6Cl6O1)] 0.8168581 0.1713055 0.1905768 @ -0.000033741 0.000163544 -0.000046052 0.000032839 -0.000084977 0.000102382 -0.000230383 -0.000065487 0.000084167 0.000045146 0.000131626 0.000039709 0.000048245 -0.000031356 -0.000102840 -0.000028837 0.000020442 -0.000005419 0.000048377 0.000082160 -0.000135307 0.000064988 0.000249275 0.000041710 -0.000612338 -0.000402179 0.000116393 0.000304328 -0.000446286 0.000131219 0.000074644 0.000401285 -0.000540340 0.000007454 -0.000107878 -0.000483830 -0.000134023 0.000021988 0.000163451 0.000110543 0.000116242 0.000175748 0.000093692 -0.000021755 0.000345654 0.000040427 0.000155211 -0.000081486 0.000178269 -0.000065009 -0.000006860 -0.000071978 -0.000139163 0.000017172 0.000121947 -0.000043901 -0.000067567 -0.000070555 -0.000072355 0.000135909 -0.000002163 0.000101880 0.000042398 -0.000029859 0.000126847 0.000045463 0.000042978 -0.000090152 0.000028324 348.8243999999999 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,6,5,2,1,3,4,7/E:(15,16)/CRV:1.3,2.3,6.3,7.3/rA:23ClClClClClClOCCCCCCC3C3C3C3HHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s7s8;s5s10;s6s11s14;s9;s13s16;s8;s9;s13;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000090331 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H6Cl6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.8243999999999 0 1 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,6,5,2,1,3,4,7/E:(15,16)/CRV:1.3,2.3,6.3,7.3/rA:23ClClClClClClOCCCCCCC3C3C3C3HHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s7s8;s5s10;s6s11s14;s9;s13s16;s8;s9;s13;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27180.inp" -scrdir="/scratch/" chk=000090331-Freq.chk nprocshared=8 mem=31GB #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 000090331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000663 0.000203 0.013559 0.004706 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.624019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2205.6233643884 230 504 230 88 88 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 23 23 23 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 0 348.8243999999999 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,6,5,2,1,3,4,7/E:(15,16)/CRV:1.3,2.3,6.3,7.3/rA:23ClClClClClClOCCCCCCC3C3C3C3HHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s7s8;s5s10;s6s11s14;s9;s13s16;s8;s9;s13;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.729483 0.000000 3.563691 3.565625 0.000000 3.626485 3.613329 2.989324 0.000000 3.401175 5.645741 4.374162 5.717355 0.000000 5.647420 3.402022 4.386525 5.713488 3.545406 0.000000 4.267630 6.412042 6.608624 5.274970 4.990582 6.238394 0.000000 2.860195 4.160319 4.172167 3.070853 3.851392 4.517988 2.520194 0.000000 4.157659 2.874421 4.182059 3.078259 4.518117 3.841878 3.551606 1.584100 0.000000 1.840761 4.046474 2.888478 2.878309 2.932970 4.077899 3.773533 1.568258 2.461913 0.000000 4.051877 1.836282 2.888621 2.880413 4.076222 2.921437 4.833994 2.471999 1.586008 2.271719 0.000000 2.906234 2.900641 1.849616 1.861663 4.026917 4.027484 4.933721 2.429828 2.436875 1.573381 1.574702 0.000000 3.612283 5.244919 5.461562 4.626007 3.747182 4.782659 1.474097 1.561142 2.525343 2.661328 3.583653 3.850610 0.000000 2.861168 3.994331 3.127573 4.106754 1.774725 2.820807 4.402260 2.523450 2.916330 1.536075 2.329301 2.366340 3.011795 0.000000 3.999000 2.859939 3.129636 4.107405 2.822346 1.769618 4.983999 2.924866 2.526712 2.335732 1.530976 2.368192 3.538502 1.359737 0.000000 5.137381 3.653887 5.415351 4.587808 4.691238 3.717928 3.399029 2.439756 1.512996 3.481870 2.641635 3.795804 2.400301 3.442631 2.962208 0.000000 4.908302 4.867653 5.997290 5.234621 4.315667 4.270769 2.424891 2.423896 2.384255 3.557719 3.538733 4.378249 1.516753 3.489052 3.477921 1.357570 0.000000 2.938782 4.716410 4.561503 2.771196 4.751342 5.560481 2.517835 1.100851 2.230324 2.196925 3.205128 2.823971 2.195763 3.479617 3.919764 3.204295 3.181725 0.000000 4.736818 2.905053 4.557676 2.779532 5.566430 4.716652 4.004769 2.255608 1.103535 3.206123 2.186209 2.822794 3.304850 3.912031 3.465414 2.191482 3.156940 2.409238 0.000000 3.357233 5.741328 5.481350 5.179969 2.918890 4.673705 2.116462 2.223579 3.298134 2.699487 3.987107 4.126774 1.109965 2.701642 3.529758 3.157021 2.183439 2.940524 4.212726 0.000000 6.159670 3.611613 6.007863 5.265028 5.448439 3.762111 4.358939 3.493237 2.291567 4.432750 3.130775 4.511425 3.452672 4.226756 3.460360 1.093419 2.182389 4.207299 2.691989 4.154408 0.000000 5.784583 5.756248 6.999840 6.325039 4.814439 4.775175 2.821147 3.469389 3.439987 4.548139 4.535927 5.439534 2.280050 4.303991 4.296705 2.186428 1.093149 4.169018 4.152212 2.679404 2.634417 0.000000 3.883769 6.981536 6.683832 5.429608 4.977586 6.742111 0.991380 2.870614 4.181607 3.840662 5.305005 5.130991 2.024606 4.582696 5.386483 4.239922 3.273726 2.709517 4.643575 2.280568 5.251806 3.668141 0.000000 C10H6Cl6O 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 0 348.8243999999999 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,6,5,2,1,3,4,7/E:(15,16)/CRV:1.3,2.3,6.3,7.3/rA:23ClClClClClClOCCCCCCC3C3C3C3HHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s7s8;s5s10;s6s11s14;s9;s13s16;s8;s9;s13;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3052712 0.2804819 0.2550301 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= 9591 NPrTT= 44920 LenC2= 8197 LenP2D= 24993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.22D-03 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= 220 221 221 221 221 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3218.86666023706 -3218.34749716259 0.519163074472 -3218.89063323313 -0.543136070538 -3219.00387200621 -0.113238773077 -3219.04082789600 -0.036955889799 -3219.06044895206 -0.019621056054 -3219.06205591096 -0.001606958898 -3219.06277682999 -0.000720919035 -3219.06288166973 -0.000104839736 -3219.06290175510 -0.000020085371 -3219.06290484858 -0.000003093481 -3219.06315182630 -0.000246977720 -3219.06315219563 -0.000000369329 -3219.06315185818 0.000000337449 -3219.06315259439 -0.000000736210 -3219.06315260721 -0.000000012818 -3219.06315260811 -0.000000000898 -3219.06315260818 -0.000000000070 -3219.06315260826 -0.000000000085 -3219.06315260829 -0.000000000035 -3219.06315261 20 3.209176805968e+03 -1.203846849347e+04 3.404605170509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206859. IVT= 180884 IEndB= 180884 NGot= 4160749568 MDV= 3807705790 LenX= 3807705790 LenY= 3807652449 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359033263. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.74D-14 1.39D-09 XBig12= 2.73D+02 6.48D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.74D-14 1.39D-09 XBig12= 8.21D+01 2.43D+00. 69 vectors produced by pass 2 Test12= 1.74D-14 1.39D-09 XBig12= 6.44D-01 1.44D-01. 69 vectors produced by pass 3 Test12= 1.74D-14 1.39D-09 XBig12= 1.47D-03 3.43D-03. 68 vectors produced by pass 4 Test12= 1.74D-14 1.39D-09 XBig12= 7.40D-07 9.92D-05. 16 vectors produced by pass 5 Test12= 1.74D-14 1.39D-09 XBig12= 1.54D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.39D-09 XBig12= 2.90D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 363 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.737 -9.890 157.233 10.653 -1.492 143.924 316.834 -39.443 280.924 43.503 -0.853 266.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1356.800S 2017-06-16T21:33:25.000+02:00 -100.74718 -100.74498 -100.73122 -100.72695 -100.72553 -100.72449 -18.77803 -10.06407 -10.03283 -10.03127 -10.00812 -10.00761 -9.98117 -9.95714 -9.95166 -9.93253 -9.92773 -9.22590 -9.22371 -9.21002 -9.20576 -9.20426 -9.20331 -7.05216 -7.05001 -7.03791 -7.03698 -7.03637 -7.03567 -7.03476 -7.03198 -7.03098 -7.02963 -7.02174 -7.02167 -7.01761 -7.01728 -7.01576 -7.01574 -7.01505 -7.01481 -0.94704 -0.91757 -0.84231 -0.82879 -0.81175 -0.80029 -0.78657 -0.77298 -0.76141 -0.69337 -0.68740 -0.64150 -0.63166 -0.55627 -0.54284 -0.52055 -0.50409 -0.49670 -0.48689 -0.47741 -0.45407 -0.43283 -0.42570 -0.42520 -0.40043 -0.39782 -0.39199 -0.37377 -0.36260 -0.35376 -0.34724 -0.34559 -0.32429 -0.31300 -0.30730 -0.30285 -0.30014 -0.29673 -0.29328 -0.28790 -0.28580 -0.28216 -0.27983 -0.27810 -0.25391 -0.24303 -0.23819 -0.10340 -0.08132 -0.06356 -0.05603 -0.04863 -0.02389 -0.01992 -0.01330 0.03360 0.05749 0.07170 0.08455 0.10699 0.11003 0.11746 0.12719 0.13012 0.13916 0.15360 0.16032 0.18342 0.19103 0.20949 0.23392 0.23595 0.25121 0.25505 0.27029 0.28521 0.30583 0.31835 0.32439 0.33212 0.33778 0.35498 0.36092 0.36799 0.37317 0.38335 0.39101 0.39669 0.40434 0.41480 0.41678 0.43198 0.44717 0.46261 0.47051 0.48989 0.49380 0.50029 0.51173 0.52995 0.54411 0.54750 0.57978 0.59084 0.61394 0.61998 0.62087 0.63707 0.64037 0.65589 0.66654 0.67349 0.68232 0.69673 0.70625 0.71592 0.72017 0.72490 0.74480 0.76231 0.77485 0.78070 0.79851 0.81363 0.83693 0.86576 0.88235 0.93640 0.93760 0.94878 0.98970 1.00311 1.00574 1.02093 1.05802 1.06534 1.08084 1.09192 1.13740 1.15855 1.19164 1.22395 1.25128 1.25565 1.30640 1.38938 1.48932 1.69369 5.81035 5.82875 5.84543 5.84793 5.85341 5.86391 5.86810 5.87423 5.87517 5.88637 5.88849 5.90072 5.91251 5.91423 5.92348 5.93224 5.93976 5.94598 8.67989 8.71531 8.76934 8.90763 8.92135 8.94393 22.30413 22.41732 22.48471 22.51063 22.56050 22.59487 22.61749 22.65102 22.67841 22.69055 41.49742 217.56544 217.60377 217.66812 217.83616 217.84394 217.87959 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C H H H H H H 0.056401 0.067582 0.125170 0.103653 0.060548 0.064481 -0.432330 -0.179804 -0.170596 -0.172006 -0.172949 -0.498645 -0.199940 0.001999 0.002409 -0.255469 -0.175306 0.347551 0.329512 0.231383 0.263979 0.255599 0.346778 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C 0.056401 0.067582 0.125170 0.103653 0.060548 0.064481 -0.085553 0.167747 0.158916 -0.172006 -0.172949 -0.498645 0.031443 0.001999 0.002409 0.008510 0.080293 0.00000 7.43674866e-01 3.66310783e-01 -2.14364492e-01 1.67736692e+02 -9.89016372e+00 1.57233003e+02 1.06527313e+01 -1.49224140e+00 1.43924312e+02 -7.9328 -5.8804 -0.0014 0.0020 0.0028 5.3607 68.1041 77.8424 89.8166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.0657 77.8375 89.8085 103.4623 115.8268 128.1726 143.2811 148.2740 154.0792 165.5115 181.2944 231.6264 252.9599 277.7684 289.5068 295.4049 321.5922 332.8781 346.0819 372.2316 397.6642 471.0182 511.1788 560.3820 590.1203 642.9303 656.9597 698.6047 725.5727 763.6504 792.2900 821.6339 851.2946 857.0276 889.9305 939.8126 949.5450 968.5568 984.7552 1000.4191 1025.5622 1046.0450 1066.9651 1085.0667 1091.5531 1112.5762 1139.9043 1182.7260 1204.6859 1241.8033 1259.0716 1276.1094 1307.7260 1324.4289 1375.7854 1605.6942 1632.2975 2973.8059 3044.6219 3082.3154 3162.8638 3194.4463 3553.9396 6.7960 13.9947 11.8131 11.1593 15.5050 15.9679 24.2921 24.7051 33.8148 16.7689 13.3431 10.5493 6.6799 1.2067 6.9343 5.2029 15.5711 16.0080 27.1459 12.3111 4.1391 4.8928 7.2677 7.1973 10.3310 9.0066 6.1708 6.1793 6.9763 2.6375 3.0272 4.4893 8.1115 6.2960 4.1052 2.2532 2.2376 2.0578 5.4069 7.1049 4.1916 6.6909 3.1024 2.8209 2.4657 1.2327 5.0111 1.1624 1.6400 1.5165 1.4024 1.4241 1.6442 1.5158 1.5712 12.0126 6.8541 1.0841 1.0850 1.0861 1.0872 1.1068 1.0664 0.0186 0.0500 0.0561 0.0704 0.1226 0.1546 0.2938 0.3200 0.4730 0.2707 0.2584 0.3335 0.2518 0.0549 0.3424 0.2675 0.9488 1.0451 1.9156 1.0050 0.3856 0.6396 1.1189 1.3316 2.1197 2.1935 1.5692 1.7768 2.1639 0.9062 1.1196 1.7856 3.4635 2.7246 1.9156 1.1725 1.1887 1.1374 3.0893 4.1896 2.5975 4.3136 2.0809 1.9568 1.7309 0.8990 3.8364 0.9581 1.4023 1.3778 1.3098 1.3663 1.6567 1.5665 1.7521 18.2479 10.7597 5.6487 5.9258 6.0793 6.4081 6.6546 7.9361 0.7391 0.2873 0.9497 0.6449 0.2740 0.3026 0.4625 0.2196 0.0347 0.6885 0.5995 2.3483 2.0201 123.5582 25.0728 2.9270 3.0206 1.6504 0.1945 5.2301 2.3388 4.3744 2.0139 48.0453 7.0943 45.0387 30.8872 56.1294 32.1357 27.3190 11.8385 44.1501 8.5001 11.8210 6.1223 12.0383 22.2650 17.3455 76.8328 29.4129 54.3237 51.1283 3.8441 2.6808 6.7922 21.5035 28.0203 38.1806 15.7861 44.2604 8.9148 6.2680 13.5834 4.8091 8.1459 50.1221 2.4050 20.6038 2.5089 0.5172 0.7120 10.8302 9.6042 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.02 -0.04 -0.08 -0.03 0.01 0.06 0.02 0.01 0.03 -0.03 -0.03 0.03 -0.06 -0.10 0.07 0.15 0.05 -0.10 0.11 0.16 0.29 0.00 0.04 -0.01 -0.05 -0.05 -0.05 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.07 0.16 0.04 0.00 -0.03 0.00 0.05 0.00 -0.03 -0.11 -0.06 -0.19 -0.11 0.04 -0.17 0.10 0.06 -0.02 -0.07 -0.14 0.01 -0.24 0.34 0.07 -0.13 -0.14 -0.30 -0.14 0.06 -0.25 0.04 0.23 0.43 0.10 0.06 -0.08 0.08 0.07 -0.09 0.08 0.19 0.07 -0.06 -0.01 0.09 -0.15 -0.09 0.14 -0.25 -0.13 0.25 0.09 -0.15 0.04 0.03 -0.01 -0.08 0.02 -0.03 -0.09 0.06 0.04 -0.06 0.06 0.04 -0.06 0.04 0.05 -0.01 0.04 -0.02 -0.13 0.06 0.04 -0.05 0.04 0.03 -0.04 0.05 -0.08 -0.24 0.08 -0.10 -0.31 0.01 -0.03 -0.05 -0.02 -0.09 -0.03 -0.03 0.13 -0.13 0.06 -0.12 -0.31 0.10 -0.15 -0.44 -0.02 -0.13 0.15 0.08 0.03 -0.02 0.02 -0.02 0.00 0.05 0.03 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