Gaussian 09 GINC-KIMIK2067 CBGUSER 000293628 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 361.11406999999986 0 1 AuxInfo=1/0/N:15,11,12,16,17,13,14,7,8,10,18,9,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ISO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s5;;s7s10;s8s10;s9;s9;s10;s13;s14;s1s16s17;s5;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10244.inp" -scrdir="/scratch/" chk=000293628.chk nprocshared=4 mem=3GB #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 000293628 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 30 127 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 3 4 5 6 9 19 7 8 11 20 12 21 13 14 11 12 15 22 23 16 24 17 25 26 27 28 18 29 18 30 2.1067 1.4474 1.4429 1.736 1.7163 1.4123 1.0299 1.4012 1.4005 1.3934 1.0969 1.3939 1.096 1.4106 1.4159 1.4069 1.4065 1.4906 1.0888 1.089 1.3944 1.0952 1.3932 1.0869 1.0995 1.1022 1.0993 1.3947 1.0928 1.3953 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 9 2 2 7 6 6 11 6 6 12 5 5 13 11 11 12 7 7 10 8 8 10 9 9 16 9 9 17 10 10 10 26 26 27 13 13 18 14 14 18 1 1 16 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 9 19 19 7 8 8 11 20 20 12 21 21 13 14 14 12 15 15 10 22 22 10 23 23 16 24 24 17 25 25 26 27 28 27 28 28 18 29 29 18 30 30 16 17 17 121.3258 102.1067 109.9663 108.5605 109.7632 103.3906 126.6734 117.8461 115.3582 119.7747 120.5635 119.6588 120.3429 119.9548 119.7002 120.3135 120.1692 119.5163 121.7558 118.4844 119.7536 119.4667 120.2879 120.2397 120.09 119.8904 120.0193 120.1244 119.8463 120.0292 119.7187 121.0797 119.1149 119.8758 120.4511 119.6728 112.5874 110.6619 112.6884 106.8347 106.8473 106.8605 119.8863 119.3951 120.7168 119.6467 119.6247 120.7285 119.4933 119.4128 121.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 19 19 2 2 8 8 2 2 7 7 6 6 20 20 6 6 21 21 5 5 14 14 5 5 13 13 12 12 15 15 11 11 15 15 11 11 11 12 12 12 9 9 24 24 9 9 25 25 13 13 29 29 14 14 30 30 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 19 9 19 9 19 7 8 7 8 7 8 13 14 13 14 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 16 24 16 24 17 25 17 25 7 22 7 22 8 23 8 23 26 27 28 26 27 28 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 16 -166.973 8.8008 -37.7065 138.0673 78.8184 -105.4078 -14.3202 165.041 -150.2352 29.126 94.0931 -86.5457 12.3602 -166.7334 -163.5047 17.4017 179.9606 0.4838 0.5936 -178.8833 179.998 -0.371 -0.6401 178.991 -0.0968 -179.8888 179.3813 -0.4106 0.19 -179.9178 -179.4435 0.4487 -177.5412 5.8733 1.5411 -175.0444 177.6567 -2.1317 -1.4555 178.7561 -0.3537 179.4379 -179.4854 0.3062 0.3074 -179.5846 179.4395 -0.4525 -149.8624 90.6581 -28.9219 31.0126 -88.4669 151.9531 -0.3065 -179.8205 176.3463 -3.1677 0.1311 -179.7572 179.9211 0.0329 179.3212 -1.0413 -1.1713 178.4662 -179.235 1.1272 0.652 -178.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 9180 NPrTT= 45849 LenC2= 8304 LenP2D= 26656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 6.67D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00694 0.00754 0.00949 0.01158 0.01563 0.01761 0.01962 0.02004 0.02055 0.02074 0.02078 0.02086 0.02106 0.02120 0.02127 0.02136 0.02152 0.02160 0.02178 0.02264 0.02322 0.02582 0.07165 0.07327 0.09172 0.10145 0.11176 0.12859 0.13806 0.14715 0.15285 0.15920 0.15979 0.15995 0.15999 0.16000 0.16005 0.16015 0.16035 0.16062 0.16290 0.16690 0.19121 0.21872 0.21990 0.22106 0.22435 0.23450 0.23786 0.24952 0.24997 0.25058 0.25686 0.26456 0.30886 0.33408 0.33550 0.33746 0.33886 0.34027 0.34138 0.34276 0.34516 0.34602 0.34938 0.35048 0.35311 0.40785 0.41188 0.41756 0.41988 0.43416 0.44469 0.44783 0.45020 0.45036 0.45898 0.46437 0.46513 0.47061 0.48780 0.50405 0.98078 RFO step: Lambda=-2.07552448D-08. 1 2 3 0.00167604 0.00000108 0.00000000 0.00000083 0.00000011 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 R28 R29 R30 R31 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 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 4.06706 3.06882 3.06458 3.68547 3.57344 2.67916 1.95691 2.65468 2.65492 2.66848 2.06937 2.66842 2.06801 2.69196 2.69086 2.68532 2.68478 2.86714 2.07102 2.07091 2.66216 2.06687 2.66580 2.07309 2.08589 2.09231 2.08525 2.67424 2.06672 2.67001 2.06674 2.15697 1.79977 1.88859 1.83908 1.87830 1.88549 2.04065 1.81212 2.01330 2.05687 2.06992 2.15640 2.05326 2.10303 2.12648 2.05214 2.10689 2.12396 2.07559 2.12480 2.08199 2.07276 2.10603 2.10407 2.11528 2.08215 2.08574 2.11650 2.08021 2.08646 2.09791 2.08008 2.10515 2.10450 2.09494 2.08366 1.94732 1.93200 1.94890 1.87117 1.88818 1.87282 2.08909 2.08915 2.10471 2.08181 2.09394 2.10730 2.08725 2.08568 2.11025 2.93679 0.69783 -1.06387 2.98035 0.93994 -1.29903 -0.32481 2.81511 -2.69289 0.44703 1.61249 -1.53077 1.14499 -2.03991 -3.00028 0.09801 -3.14022 0.03172 0.00313 -3.10811 3.13535 -0.02696 -0.00802 3.11286 0.00389 -3.13242 3.11470 -0.02161 0.00603 -3.13956 -3.11463 0.02296 3.10403 -0.02773 0.00467 -3.12709 -3.06862 0.05851 0.02951 -3.12655 -0.00564 3.13066 -3.11958 0.01672 0.00052 -3.13707 3.11448 -0.02310 -2.58607 1.61483 -0.47058 0.58368 -1.49861 2.69916 -0.02470 3.14005 3.10692 -0.01152 -0.04295 3.11682 3.11301 -0.01040 -3.12802 0.01109 -0.00980 3.12931 -3.12140 0.02267 0.00187 -3.13725 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00015 0.00010 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00009 0.00017 -0.00008 0.00000 0.00006 -0.00005 -0.00008 0.00010 -0.00017 -0.00016 0.00012 0.00004 -0.00001 -0.00003 0.00004 -0.00003 0.00008 -0.00006 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00059 0.00080 0.00058 0.00079 0.00062 0.00083 0.00088 0.00063 0.00102 0.00077 0.00101 0.00076 0.00048 0.00047 0.00039 0.00038 -0.00023 -0.00022 0.00004 0.00004 0.00017 0.00027 -0.00010 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00013 0.00005 0.00002 -0.00006 0.00008 0.00005 0.00009 0.00006 -0.00008 0.00000 -0.00009 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00009 -0.00001 -0.00011 -0.00003 0.00045 0.00046 0.00045 0.00047 0.00048 0.00047 -0.00003 -0.00012 0.00000 -0.00009 0.00004 0.00007 -0.00004 -0.00001 -0.00001 -0.00003 0.00008 0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00029 0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00008 0.00010 0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00023 0.00008 0.00020 0.00005 0.00023 0.00008 0.00021 0.00024 0.00023 0.00026 0.00022 0.00025 -0.00024 -0.00023 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00008 -0.00002 0.00011 0.00001 -0.00003 0.00003 -0.00004 0.00002 -0.00011 -0.00007 0.00000 0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00004 -0.00003 0.00004 -0.00002 0.00004 0.00000 0.00003 -0.00001 0.00052 0.00054 0.00053 0.00053 0.00055 0.00053 0.00000 0.00010 -0.00004 0.00005 -0.00003 -0.00007 0.00003 0.00000 0.00002 0.00001 -0.00007 -0.00008 0.00000 0.00000 0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00028 0.00022 0.00011 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00015 -0.00010 -0.00003 0.00006 0.00003 0.00001 0.00018 -0.00016 -0.00016 0.00011 0.00005 -0.00002 -0.00004 0.00006 -0.00003 0.00009 -0.00006 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00004 -0.00005 0.00082 0.00087 0.00078 0.00084 0.00085 0.00091 0.00110 0.00087 0.00125 0.00102 0.00123 0.00101 0.00024 0.00024 0.00035 0.00036 -0.00024 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00006 0.00008 0.00005 0.00007 -0.00005 -0.00004 -0.00004 -0.00003 0.00006 0.00000 0.00008 0.00002 -0.00005 -0.00001 -0.00008 -0.00004 0.00097 0.00100 0.00098 0.00100 0.00103 0.00100 -0.00002 -0.00002 -0.00005 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 4.06703 3.06881 3.06460 3.68518 3.57366 2.67927 1.95690 2.65468 2.65488 2.66849 2.06937 2.66844 2.06801 2.69194 2.69085 2.68532 2.68479 2.86712 2.07102 2.07091 2.66217 2.06685 2.66581 2.07309 2.08590 2.09232 2.08525 2.67425 2.06672 2.67001 2.06674 2.15688 1.79992 1.88849 1.83905 1.87836 1.88552 2.04066 1.81229 2.01314 2.05671 2.07003 2.15644 2.05324 2.10299 2.12654 2.05211 2.10698 2.12390 2.07562 2.12477 2.08200 2.07277 2.10605 2.10404 2.11527 2.08216 2.08575 2.11651 2.08021 2.08646 2.09790 2.08010 2.10514 2.10448 2.09497 2.08364 1.94733 1.93201 1.94894 1.87113 1.88816 1.87282 2.08911 2.08913 2.10470 2.08184 2.09392 2.10728 2.08725 2.08572 2.11020 2.93761 0.69870 -1.06309 2.98119 0.94079 -1.29812 -0.32371 2.81598 -2.69165 0.44805 1.61373 -1.52976 1.14523 -2.03966 -2.99992 0.09837 -3.14046 0.03149 0.00313 -3.10811 3.13560 -0.02670 -0.00801 3.11287 0.00386 -3.13239 3.11466 -0.02159 0.00605 -3.13958 -3.11462 0.02294 3.10409 -0.02765 0.00472 -3.12702 -3.06867 0.05847 0.02947 -3.12657 -0.00558 3.13066 -3.11949 0.01675 0.00046 -3.13708 3.11441 -0.02314 -2.58510 1.61583 -0.46960 0.58467 -1.49758 2.70017 -0.02472 3.14003 3.10687 -0.01156 -0.04295 3.11683 3.11300 -0.01041 -3.12801 0.01108 -0.00979 3.12930 -3.12140 0.02269 0.00187 -3.13723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.007016 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.364029e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 3 4 5 6 9 19 7 8 11 20 12 21 13 14 11 12 15 22 23 16 24 17 25 26 27 28 18 29 18 30 2.1522 1.624 1.6217 1.9503 1.891 1.4177 1.0356 1.4048 1.4049 1.4121 1.0951 1.4121 1.0943 1.4245 1.4239 1.421 1.4207 1.5172 1.0959 1.0959 1.4088 1.0937 1.4107 1.097 1.1038 1.1072 1.1035 1.4151 1.0937 1.4129 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 9 2 2 7 6 6 11 6 6 12 5 5 13 11 11 12 7 7 10 8 8 10 9 9 16 9 9 17 10 10 10 26 26 27 13 13 18 14 14 18 1 1 16 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 9 19 19 7 8 8 11 20 20 12 21 21 13 14 14 12 15 15 10 22 22 10 23 23 16 24 24 17 25 25 26 27 28 27 28 28 18 29 29 18 30 30 16 17 17 123.5852 103.1191 108.2085 105.3713 107.6186 108.0307 116.9205 103.8266 115.3537 117.8499 118.5977 123.5523 117.6434 120.4946 121.8383 117.5791 120.7158 121.6941 118.9227 121.7423 119.2891 118.7601 120.6664 120.5543 121.1964 119.2986 119.5043 121.2667 119.1873 119.5456 120.2015 119.1797 120.6164 120.5789 120.0311 119.3849 111.5731 110.6953 111.6639 107.2101 108.1848 107.3048 119.6959 119.6995 120.5911 119.2788 119.9737 120.7392 119.5907 119.5007 120.9084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 4 4 6 6 3 3 4 4 5 5 2 2 19 19 2 2 8 8 2 2 7 7 6 6 20 20 6 6 21 21 5 5 14 14 5 5 13 13 12 12 15 15 11 11 15 15 11 11 11 12 12 12 9 9 24 24 9 9 25 25 13 13 29 29 14 14 30 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 19 9 19 9 19 7 8 7 8 7 8 13 14 13 14 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 16 24 16 24 17 25 17 25 7 22 7 22 8 23 8 23 26 27 28 26 27 28 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 168.2658 39.9825 -60.9552 170.7614 53.8545 -74.4288 -18.6103 161.2938 -154.2915 25.6127 92.3891 -87.7068 65.6032 -116.8782 -171.9032 5.6154 -179.9214 1.8175 0.1795 -178.0815 179.6422 -1.5445 -0.4595 178.3539 0.2231 -179.4744 178.4593 -1.2382 0.3456 -179.8833 -178.4554 1.3157 177.8479 -1.5887 0.2674 -179.1692 -175.8191 3.3523 1.6906 -179.138 -0.3233 179.3736 -178.7387 0.9582 0.0295 -179.7407 178.4467 -1.3235 -148.1709 92.5228 -26.9625 33.4422 -85.8641 154.6507 -1.4152 179.9118 178.0132 -0.6598 -2.461 178.5808 178.3623 -0.5959 -179.2225 0.6356 -0.5615 179.2965 -178.8431 1.2988 0.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.11406999999986 AuxInfo=1/0/N:15,11,12,16,17,13,14,7,8,10,18,9,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ISO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s5;;s7s10;s8s10;s9;s9;s10;s13;s14;s1s16s17;s5;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.491135 0.000000 8.690160 1.447372 0.000000 7.271805 1.442916 2.519617 0.000000 6.306283 1.735959 2.482415 2.586538 0.000000 7.715593 1.716306 2.595592 2.588915 2.709107 0.000000 8.766414 2.701389 2.927540 3.821064 3.541714 1.401189 0.000000 7.183636 2.711352 3.875107 2.990351 3.474502 1.400458 2.422115 0.000000 4.895328 2.817218 3.836823 3.152216 1.412301 3.492771 4.497311 3.755584 0.000000 8.834816 4.522918 5.193037 5.195564 5.208100 2.806640 2.426243 2.426715 5.650999 0.000000 9.277978 3.999342 4.313702 4.968790 4.729421 2.424390 1.393437 2.798176 5.480149 1.406868 0.000000 7.793922 4.006192 5.007639 4.360617 4.678906 2.423794 2.797423 1.393893 4.887466 1.406473 2.429852 0.000000 4.362747 3.209437 4.493496 2.934502 2.466085 3.764443 5.015797 3.578353 1.410648 5.771531 5.889020 4.720671 0.000000 4.359595 4.077015 4.891012 4.555888 2.430369 4.599988 5.382624 4.851718 1.415889 6.430340 6.245065 5.791681 2.444810 0.000000 9.715966 6.013531 6.641761 6.645303 6.638738 4.297262 3.791853 3.791853 6.990699 1.490647 2.513300 2.512353 7.065154 7.652238 0.000000 3.045693 4.595512 5.881426 4.237105 3.729591 4.976365 6.196292 4.540485 2.425832 6.601996 6.911300 5.470542 1.394429 2.804843 7.748475 0.000000 3.045007 5.235245 6.188786 5.479741 3.707381 5.632306 6.496081 5.594757 2.431270 7.183237 7.216582 6.413921 2.810169 1.393229 8.285825 2.429366 0.000000 2.106689 5.433696 6.594224 5.340973 4.200061 5.775480 6.833660 5.448074 2.788735 7.244745 7.497989 6.256276 2.414043 2.410616 8.314548 1.394667 1.395287 0.000000 6.800057 2.396771 2.576485 3.422922 1.029914 3.355680 3.858645 4.305931 2.073937 5.741268 5.065236 5.414553 3.344234 2.568772 7.137226 4.492298 3.953613 4.723278 0.000000 9.358355 2.852671 2.522172 4.138097 3.632466 2.168296 1.096934 3.417127 4.809137 3.419186 2.158603 3.894300 5.532404 5.617415 4.670352 6.786645 6.856495 7.351436 3.682509 0.000000 6.519108 2.873364 4.230893 2.654764 3.517422 2.169169 3.417838 1.096014 3.494648 3.417348 3.894138 2.156274 2.926362 4.675925 4.667202 3.784705 5.249632 4.864452 4.483688 4.325533 0.000000 10.188158 4.855280 4.920397 5.918085 5.532646 3.409750 2.153899 3.886952 6.362437 2.167357 1.088795 3.418304 6.887693 7.020416 2.725244 7.911562 8.027927 8.415848 5.715256 2.479544 4.982895 0.000000 7.662528 4.865308 5.976243 4.993592 5.454960 3.409087 3.886444 2.154033 5.435105 2.167301 3.418661 1.089030 5.038411 6.289814 2.724129 5.554570 6.705764 6.358659 6.258107 4.983305 2.475879 4.321373 0.000000 5.195122 2.842565 4.192804 2.142416 2.734159 3.465557 4.832239 3.211338 2.187345 5.589629 5.737857 4.454538 1.095199 3.444351 6.919311 2.151750 3.903660 3.400455 3.718099 5.386990 2.399561 6.778952 4.763165 0.000000 5.193304 4.377639 4.906724 5.110600 2.658069 4.906536 5.445301 5.383899 2.178511 6.696058 6.321043 6.267479 3.432771 1.086885 7.896876 3.891696 2.149810 3.394804 2.364423 5.501117 5.393176 6.963876 6.875694 4.349794 0.000000 9.286955 6.519373 7.316138 7.038933 6.988331 4.829327 4.556129 4.065039 7.125222 2.165669 3.393712 2.695150 7.075336 7.702452 1.099550 7.571340 8.158927 8.081855 7.549927 5.507662 4.768496 3.718561 2.502644 6.993145 8.029818 0.000000 10.547301 6.479585 7.046052 6.995055 7.326885 4.794083 4.288900 4.277442 7.750647 2.143931 3.044961 3.028241 7.733676 8.528487 1.102231 8.459172 9.188661 9.141219 7.862202 5.124002 5.104032 3.161543 3.134053 7.451975 8.808294 1.768027 0.000000 10.248538 6.518200 6.987873 7.324767 7.022736 4.831272 4.061555 4.562323 7.444609 2.166679 2.689613 3.400043 7.695320 7.973340 1.099262 8.395941 8.651688 8.832975 7.383127 4.766088 5.512993 2.490538 3.727878 7.647733 8.079546 1.765786 1.768091 0.000000 3.120999 5.210535 6.558640 4.595765 4.614440 5.522834 6.813502 4.881490 3.414358 6.991416 7.455486 5.737038 2.152800 3.897565 8.067552 1.092806 3.420780 2.167101 5.452441 7.486912 3.964601 8.497075 5.645391 2.464262 4.984382 7.811828 8.693698 8.813177 0.000000 3.119574 6.191589 7.043906 6.528195 4.582048 6.546050 7.290044 6.542350 3.420864 7.940875 7.948952 7.266377 3.902524 2.153835 8.961700 3.420428 1.092377 2.167427 4.650795 7.596391 6.264236 8.684180 7.544304 4.995749 2.471272 8.795521 9.918731 9.236493 4.324912 0.000000 0.4825210 0.1045012 0.0922900 -9.95388 -9.94692 -9.94536 -9.94173 -9.94141 -9.93114 -9.93079 -9.92199 -9.91953 -9.91931 -9.91087 -9.91027 -7.95104 -5.97100 -5.96818 -5.96632 -1.11010 -0.98757 -0.87425 -0.82723 -0.79514 -0.76129 -0.71332 -0.70885 -0.69830 -0.68397 -0.63932 -0.61254 -0.58790 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.03445 0.95976 0.81938 0.97008 1.05462 0.45525 0.70853 0.81628 0.01593 0.02565 0.03922 0.74089 1.22759 0.97492 1.00625 1.15120 0.38962 1.79862 1.80109 1.79958 0.20842 0.20776 0.20765 0.73432 0.76511 0.74579 0.38444 0.41878 0.27059 1.13252 0.85904 0.95713 1.02249 1.15646 1.11899 1.13952 0.39961 0.37369 0.40549 1.13252 0.85905 0.95712 1.02332 1.18880 1.22715 1.00182 0.41522 0.44683 0.28071 1.15916 0.83107 0.79892 0.85940 0.97058 1.16638 0.97316 0.24649 0.47153 0.32728 1.17419 0.81388 0.74757 0.51916 0.89765 0.86945 0.92215 0.11986 -0.04025 0.08354 1.17437 0.81401 0.75478 0.53946 0.84328 0.92504 0.85121 0.07810 0.09315 0.17266 1.17437 0.81398 0.75676 0.52183 0.87367 0.89401 0.85319 0.16987 -0.03535 0.15128 1.17440 0.81410 0.76808 0.28441 0.81528 0.80334 0.95192 -0.04114 0.10895 -0.23662 1.17443 0.81400 0.76568 0.36529 0.84543 0.89493 0.83836 -0.03036 -0.10216 -0.04968 1.17436 0.81403 0.75304 0.54083 0.87397 0.89423 0.86209 0.21531 0.07250 0.17607 1.17436 0.81402 0.75284 0.54519 0.85801 0.91050 0.86270 0.11257 0.17058 0.18926 1.17430 0.81409 0.75092 0.52283 0.89559 0.83116 0.92212 0.14317 0.19584 0.09482 1.17432 0.81412 0.75042 0.52516 0.89138 0.82689 0.92420 0.14116 0.21903 0.14547 1.17415 0.81431 0.72415 0.72721 0.92490 0.89154 0.93797 0.21707 0.15942 0.24399 1.17438 0.81404 0.75659 0.51862 0.87745 0.80261 0.94449 -0.01598 0.14054 0.15051 1.17438 0.81408 0.75808 0.49847 0.89128 0.80767 0.92638 0.06305 0.14863 0.04432 1.17445 0.81405 0.74268 0.66553 0.80441 0.82477 0.93617 0.11684 0.22830 0.08861 0.47926 0.16554 0.50848 0.21152 0.51061 0.23400 0.51712 0.23164 0.51690 0.23134 0.50683 0.19334 0.51782 0.24707 0.51078 0.25452 0.50684 0.24645 0.51107 0.25603 0.51479 0.23520 0.51468 0.23597 -3.1133 4.7667 -1.9655 6.0231 -128.2569 -136.1890 -118.6004 -14.7747 -0.6934 7.3120 -0.5748 -8.5069 9.0817 -14.7747 -0.6934 7.3120 -342.8620 24.1457 -22.4889 -94.1996 31.9028 -17.9250 -68.2315 -9.8212 0.7682 3.2667 -8121.2891 -2244.6054 -670.4299 -207.3117 66.4393 -309.8395 -96.1298 -3.0425 -82.2625 -1672.9854 -1402.1963 -484.7377 -40.9609 -17.8864 -71.4568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.11406999999986 AuxInfo=1/0/N:15,11,12,16,17,13,14,7,8,10,18,9,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ISO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s5;;s7s10;s8s10;s9;s9;s10;s13;s14;s1s16s17;s5;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.516732 0.000000 8.965121 1.623951 0.000000 7.369846 1.621704 2.860208 0.000000 6.395143 1.950266 2.806863 2.847837 0.000000 7.384844 1.890983 2.851696 2.839391 3.108435 0.000000 8.320873 2.833940 3.101907 4.076928 3.886145 1.404796 0.000000 6.709725 2.844802 4.115393 3.130646 3.848153 1.404922 2.475662 0.000000 4.978766 2.883967 4.096390 3.355060 1.417749 3.499439 4.431338 3.755828 0.000000 8.053328 4.691029 5.418184 5.413338 5.607642 2.800077 2.468204 2.468780 5.585546 0.000000 8.614265 4.148067 4.499640 5.212580 5.096574 2.410026 1.412099 2.837594 5.390268 1.421010 0.000000 7.086096 4.154905 5.241570 4.520805 5.065363 2.409290 2.836270 1.412068 4.853376 1.420724 2.445496 0.000000 4.434605 3.424257 4.840989 3.185400 2.448012 4.120907 5.307194 4.000341 1.424522 6.160815 6.209938 5.149301 0.000000 4.431007 3.961819 5.037384 4.654224 2.482296 4.070068 4.719368 4.237929 1.423942 5.564140 5.422610 5.009428 2.457959 0.000000 8.793344 6.208034 6.883275 6.878539 7.064855 4.317090 3.857106 3.856394 6.940968 1.517224 2.553529 2.551861 7.483580 6.748457 0.000000 3.105235 4.722869 6.195295 4.390837 3.740023 5.083475 6.251125 4.650274 2.456191 6.655497 6.940857 5.558258 1.408756 2.829914 7.811844 0.000000 3.102113 5.141922 6.361365 5.565016 3.766558 5.070744 5.788288 4.891020 2.461994 6.145690 6.279397 5.468531 2.838858 1.410682 7.150737 2.460300 0.000000 2.152195 5.439496 6.840957 5.442597 4.243178 5.492176 6.457580 5.056263 2.826573 6.648735 6.970469 5.709042 2.441816 2.436368 7.656206 1.415145 1.412910 0.000000 6.913990 2.416861 2.767930 3.669410 1.035554 3.319495 3.721733 4.275403 2.083201 5.634905 4.921808 5.344785 3.353183 2.626845 7.048115 4.531469 4.025895 4.788470 0.000000 8.998224 2.935941 2.621677 4.381964 3.905419 2.175753 1.095065 3.458424 4.731504 3.468983 2.196510 3.930842 5.744108 5.055076 4.748092 6.816280 6.268957 7.039150 3.528560 0.000000 6.196134 2.958050 4.444291 2.693206 3.840034 2.177614 3.459346 1.094342 3.559671 3.467680 3.931545 2.194369 3.410797 4.238035 4.744398 3.975090 4.737061 4.602839 4.498132 4.348542 0.000000 9.481498 5.004127 5.082524 6.179036 5.885690 3.406126 2.170194 3.933496 6.260724 2.180433 1.095937 3.439348 7.185931 6.181869 2.757115 7.924999 7.058803 7.866208 5.557121 2.526291 5.027364 0.000000 6.869196 5.013646 6.219067 5.120076 5.835105 3.404842 3.932149 2.168911 5.420691 2.180577 3.439637 1.095880 5.494534 5.523041 2.755258 5.661078 5.730267 5.778760 6.210180 5.026668 2.521664 4.346400 0.000000 5.283351 3.219573 4.596514 2.543542 2.659036 4.244414 5.522683 4.173314 2.178255 6.523307 6.533385 5.453347 1.093741 3.445532 7.904287 2.179518 3.932291 3.438311 3.679206 5.907808 3.455134 7.535793 5.809810 0.000000 5.271233 4.174696 4.964579 5.184551 2.731588 4.147682 4.469728 4.554577 2.189675 5.471229 5.128663 5.196729 3.454504 1.097034 6.605695 3.926851 2.170762 3.428867 2.439783 4.657533 4.797388 5.731183 5.834568 4.354439 0.000000 8.245486 6.701479 7.565291 7.241059 7.390998 4.839177 4.609260 4.118789 7.054894 2.179886 3.419170 2.729890 7.479240 6.755236 1.103805 7.606856 6.937898 7.348942 7.449162 5.570737 4.845631 3.737704 2.536999 7.973328 6.706335 0.000000 9.643988 6.665961 7.266634 7.212055 7.752767 4.808453 4.361208 4.324560 7.715163 2.171452 3.100383 3.050842 8.171585 7.661418 1.107204 8.543794 8.097354 8.510327 7.784357 5.212022 5.156284 3.222844 3.140595 8.478419 7.564796 1.779745 0.000000 9.307481 6.699589 7.202548 7.564949 7.433215 4.840503 4.103390 4.625300 7.371579 2.180760 2.707448 3.438299 8.075997 7.040160 1.103467 8.433719 7.485864 8.158537 7.265499 4.825076 5.590233 2.492920 3.767996 8.563701 6.730346 1.787811 1.780556 0.000000 3.173828 5.399259 6.906491 4.759302 4.615453 5.807028 7.061611 5.228538 3.445492 7.331335 7.728348 6.118323 2.169648 3.923574 8.444512 1.093661 3.451768 2.184946 5.485728 7.670487 4.388886 8.752542 6.078129 2.507680 5.020506 8.178799 9.100816 9.152187 0.000000 3.172094 6.035668 7.165299 6.581543 4.651657 5.781592 6.318019 5.598114 3.451505 6.487850 6.644071 5.966436 3.932500 2.174335 7.326309 3.453146 1.093671 2.184511 4.733938 6.787743 5.564502 7.315240 6.185069 5.025851 2.495403 7.039197 8.338850 7.544348 4.358564 0.000000 0.4062061 0.1154601 0.0974278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 210 210 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9180 NPrTT= 45849 LenC2= 8318 LenP2D= 26599. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 8.13D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1115.45105954325 -1115.38281874601 0.068240797244 -1115.82205470401 -0.439235958003 -1115.87010954352 -0.048054839506 -1116.01671108255 -0.146601539030 -1116.02601804146 -0.009306958917 -1116.02869412416 -0.002676082699 -1116.02913039186 -0.000436267701 -1116.02916620702 -0.000035815156 -1116.02916901626 -0.000002809238 -1116.02916946828 -0.000000452022 -1116.02916948503 -0.000000016747 -1116.02916948961 -0.000000004587 -1116.02916949045 -0.000000000840 -1116.02916949050 -0.000000000042 -1116.02916949051 -0.000000000018 -1116.02916949 16 1.105339478769e+03 -5.370855198346e+03 1.770202408529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 402653184 MDV= 142769676 LenX= 142769676 LenY= 142723866 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.22487132e+00 1.87536842e+00 -7.73278825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 53 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013341005 0.007895616 0.003199116 0.035094854 0.090255084 -0.064270509 -0.101193363 -0.118541788 -0.094155452 0.064688800 -0.043638756 0.169853386 0.037497809 0.005247409 -0.028024174 -0.032383674 0.056896152 0.004434368 -0.004010081 -0.014814512 -0.013075335 0.014726086 -0.004793514 0.011673549 -0.009431369 -0.002247808 -0.001590994 -0.001267013 0.005670582 -0.000916127 -0.000421060 0.001028786 0.000368314 -0.000491642 0.001374017 -0.000111117 -0.005022557 -0.003352637 0.007976806 -0.006378093 -0.003678739 0.001058156 -0.006924134 0.012835995 0.000680806 0.001958168 0.002558758 0.010794374 0.006959730 0.001828034 -0.011031133 0.005788116 0.003702044 0.002073296 -0.008947341 -0.000855029 0.007580974 0.001186029 -0.000834460 0.001218216 -0.001065669 -0.000882894 -0.000186268 -0.003062897 0.000966997 -0.002628671 0.001184298 0.002865747 0.002354966 0.001399086 0.000071285 -0.002466957 -0.002339296 -0.000689277 -0.005908105 0.002551073 0.001242844 0.001909954 -0.002931812 0.000325090 0.002342196 -0.001566247 -0.000831127 -0.003101251 0.000456040 -0.000000932 0.000675091 0.000605154 0.000397032 -0.000727470 0.169853386 0.031672498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.10141246142 -1116.10144124666 -0.000028785232 -1116.10143935253 0.000001894130 -1116.10144144165 -0.000002089126 -1116.10144146471 -0.000000023060 -1116.10144150190 -0.000000037191 -1116.10144150549 -0.000000003592 -1116.10144150571 -0.000000000215 -1116.10144150574 -0.000000000035 -1116.10144150571 0.000000000029 -1116.10144151 10 1.103532610566e+03 -5.298156888358e+03 1.735457419607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 402653184 MDV= 142769676 LenX= 142769676 LenY= 142723866 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.304479 -18.776708 -18.776425 -14.044323 -9.969431 -9.968925 -9.967740 -9.950312 -9.945714 -9.944847 -9.937495 -9.936463 -9.935613 -9.934697 -9.932664 -9.925587 -9.915094 -7.895769 -5.915847 -5.913422 -5.913171 -0.983370 -0.893387 -0.859332 -0.817612 -0.792381 -0.741615 -0.711286 -0.703047 -0.700790 -0.669950 -0.636533 -0.614676 -0.584670 -0.579176 -0.555891 -0.545420 -0.502283 -0.492793 -0.460839 -0.450779 -0.436850 -0.435042 -0.425122 -0.415083 -0.409979 -0.409792 -0.400479 -0.397846 -0.396451 -0.364931 -0.360139 -0.351253 -0.345758 -0.333327 -0.332016 -0.326915 -0.300189 -0.270144 -0.261323 -0.260925 -0.254255 -0.251318 -0.249422 -0.247147 -0.244505 -0.241952 -0.205735 -0.118351 -0.085943 -0.075622 -0.071831 -0.061570 -0.049227 -0.028758 -0.006115 0.011888 0.033256 0.039211 0.044848 0.054074 0.065793 0.075593 0.084242 0.092245 0.095916 0.115373 0.127864 0.134527 0.136261 0.140908 0.148862 0.152480 0.158273 0.160714 0.162890 0.177540 0.191734 0.200625 0.214696 0.223395 0.236116 0.245141 0.251555 0.263227 0.272510 0.277793 0.292778 0.309874 0.310928 0.314574 0.317108 0.326790 0.331556 0.338487 0.343483 0.347870 0.349451 0.360301 0.367824 0.372157 0.375411 0.378869 0.382447 0.389982 0.392364 0.399668 0.406487 0.412438 0.421012 0.427388 0.438386 0.453062 0.458646 0.465814 0.472404 0.486456 0.488961 0.510333 0.542300 0.566910 0.582630 0.591611 0.593415 0.604383 0.610365 0.612972 0.620220 0.634550 0.655640 0.666028 0.679051 0.702859 0.710432 0.728036 0.756567 0.769860 0.772273 0.796574 0.836121 0.844178 0.864722 0.867481 0.877254 0.901556 0.911729 0.927153 0.931079 0.942099 0.954955 0.972965 0.988049 1.004288 1.020120 1.042243 1.055183 1.064994 1.072515 1.099657 1.149250 1.163466 1.190246 1.208495 1.247651 1.304894 1.312696 1.385680 1.427186 1.439073 1.447597 1.567534 5.068306 5.083258 5.123688 7.390094 12.810665 22.255673 22.268986 22.498062 22.510126 22.544371 22.546565 22.587577 22.604633 22.627310 22.660462 22.674929 22.747772 22.750513 31.493092 41.422733 41.435021 191.632180 121.098093 29.118576 29.118752 22.046598 15.953337 15.956567 15.958002 15.956780 15.954549 15.954552 15.955023 15.954909 15.955259 15.955011 15.955257 15.954583 15.955929 18.406959 17.468266 17.475617 17.477270 2.587477 2.852681 1.877786 1.526817 1.561119 1.675324 1.623193 1.615389 1.464320 1.827073 1.114621 2.083087 1.463318 1.446408 1.526542 1.551093 1.363945 1.373213 1.737749 1.367202 1.375834 1.611323 1.452034 1.506286 1.216266 1.615085 1.520983 1.046975 1.786434 1.193737 1.041489 1.060358 1.528293 1.349141 1.348519 1.180167 1.225155 1.943298 1.362191 1.611646 1.755304 2.123231 1.436107 1.760464 0.652533 1.331913 1.463292 2.710371 2.175008 1.259882 1.381903 1.410465 1.985537 2.333534 2.844391 2.825752 0.278664 0.332872 0.342186 1.271024 1.677104 1.209723 1.540957 1.237067 1.264872 1.126133 1.305328 1.273564 1.335026 1.274975 1.327500 1.188840 1.365215 1.115441 1.535324 0.821331 1.197549 1.168457 1.130988 1.318942 1.282065 1.136246 1.613931 1.440393 1.253376 1.376456 1.692997 1.361969 1.479001 1.709618 1.650823 1.437976 1.697693 1.738476 1.643208 1.621954 2.035250 1.924473 1.760130 1.711111 2.046587 1.877070 1.993323 2.061520 1.810630 1.647542 1.960883 1.843552 2.064375 1.940354 2.038510 1.951483 1.812435 2.159224 2.057769 1.956658 1.925602 2.165857 2.311217 2.549659 2.429620 2.667926 3.437718 2.427270 2.313541 2.612489 2.190410 2.656202 2.219959 2.378704 2.239578 2.463127 2.364404 2.368495 1.314111 2.220402 2.686719 2.765170 2.795038 2.696174 2.543865 2.374436 2.883275 2.940744 2.888988 2.789186 2.580020 2.908849 2.994465 2.995018 2.952187 2.973287 3.006880 2.846136 2.649917 2.616583 2.518033 2.866713 2.538400 2.614915 2.634924 2.604069 2.546354 2.878595 2.990030 3.491568 3.112039 4.276656 3.799144 4.316555 13.882665 13.806378 13.882958 29.748322 2.829069 57.399029 57.406089 57.394909 57.401526 57.406345 57.407159 57.402400 57.386871 57.383556 57.395865 57.396225 57.381158 57.383392 80.068820 105.855357 105.853094 495.407179 1.103532610566D+03 PT6845.700S 2018-04-23T16:39:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 I S O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.100832 1.167408 -0.564945 -0.532521 -0.803956 -0.107206 -0.246060 -0.173605 0.557284 0.484088 -0.376432 -0.390035 -0.344825 -0.412142 -0.814695 -0.163246 -0.126336 -0.395805 0.355197 0.279994 0.255386 0.251247 0.251762 0.299827 0.235110 0.234701 0.246715 0.232901 0.250003 0.249353 0.00000 -9.96893 -9.96774 -9.95031 -9.94571 -9.94485 -9.93749 -9.93646 -9.93561 -9.93470 -9.93266 -9.92559 -9.91509 -7.89577 -5.91585 -5.91342 -5.91317 -0.98337 -0.89339 -0.85933 -0.81761 -0.79238 -0.74162 -0.71129 -0.70305 -0.70079 -0.66995 -0.63653 -0.61468 -0.58467 -0.57918 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.03600 0.95843 0.87548 0.90212 1.05406 0.56445 0.60248 0.82081 0.01894 0.02093 0.03530 0.74107 1.22732 0.97849 1.00453 1.14255 0.60444 1.79632 1.79741 1.79650 0.20959 0.20901 0.20867 0.68693 0.70603 0.69782 0.44697 0.44578 0.34528 1.13287 0.85888 0.98167 1.01554 1.06339 1.09174 1.10325 0.41080 0.41910 0.44888 1.13286 0.85889 0.98094 1.01721 1.16980 1.23817 0.85337 0.46609 0.49892 0.29828 1.15971 0.83047 0.85487 0.90402 0.88228 1.12194 0.93277 0.24210 0.41514 0.19848 1.17446 0.81388 0.74799 0.59608 0.86397 0.79590 0.90800 0.12924 -0.02076 0.07951 1.17439 0.81404 0.75468 0.54834 0.82513 0.92983 0.85852 0.10280 0.09476 0.15938 1.17440 0.81403 0.75725 0.53953 0.85071 0.89384 0.86634 0.19554 -0.04575 0.16553 1.17439 0.81411 0.76408 0.35295 0.81207 0.83725 0.92278 0.08481 -0.07419 -0.06344 1.17447 0.81405 0.76338 0.38751 0.82143 0.89544 0.84102 0.01451 -0.10903 -0.05183 1.17440 0.81406 0.75369 0.55245 0.84911 0.89241 0.86637 0.22398 0.05301 0.18688 1.17440 0.81405 0.75373 0.55535 0.83642 0.90965 0.86269 0.13301 0.14746 0.17206 1.17440 0.81406 0.75816 0.54156 0.82385 0.88175 0.90316 0.10953 0.18976 0.11997 1.17439 0.81408 0.75372 0.53936 0.86075 0.84074 0.90950 0.17253 0.12219 0.17690 1.17418 0.81434 0.72348 0.73381 0.92312 0.87701 0.93563 0.22040 0.15294 0.24202 1.17441 0.81410 0.75778 0.52044 0.84889 0.84356 0.91627 0.10498 0.00673 0.16075 1.17441 0.81411 0.75843 0.51087 0.84086 0.87239 0.89615 0.04658 0.15241 0.05991 1.17455 0.81404 0.74724 0.67378 0.79098 0.81504 0.91039 0.17511 0.15471 0.11098 0.49271 0.21867 0.50699 0.20614 0.50707 0.21000 0.51413 0.23944 0.51380 0.23943 0.50648 0.19497 0.51301 0.25411 0.50880 0.25851 0.50507 0.24875 0.50947 0.26067 0.51279 0.23286 0.51304 0.23634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 I S O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.111016 0.955312 -0.526120 -0.514546 -0.541781 -0.088262 -0.261869 -0.211433 0.375181 0.449065 -0.366358 -0.358816 -0.316193 -0.364150 -0.796927 -0.147915 -0.126131 -0.366832 0.288619 0.286871 0.282929 0.246433 0.246767 0.298554 0.232880 0.232698 0.246185 0.229858 0.254347 0.250616 0.00000 -6.46697225e-01 2.51477180e+00 -9.45933931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6437 6.3919 -2.4043 7.0242 -126.8994 -139.7001 -121.0843 -14.3314 4.6379 3.9522 2.3285 -10.4722 8.1437 -14.3314 4.6379 3.9522 -265.1605 38.9561 -44.0723 -67.1219 29.9875 -9.2768 -62.5980 -8.5532 -7.8570 -6.2062 -6939.1509 -2991.7470 -701.4870 -416.2482 13.7078 -510.3383 -25.9967 -104.3871 -14.4725 -1556.9143 -1224.9040 -602.8737 -40.3610 -43.7876 -140.1532 0 -1116.1014415 5.076E-9 1.492E-5 1.7311764,-7.7857901,6.0546137,-10.6550658,3.4481743,2.9383406 C01 [X(C13H12I1N1O2S1)] -0.6466972 2.5147718 -0.9459339 @ -0.000002070 -0.000000177 0.000004688 0.000053778 -0.000018832 -0.000068948 0.000003191 0.000003812 -0.000005031 0.000007768 -0.000004130 0.000023214 -0.000058155 -0.000041042 0.000037171 -0.000017915 0.000042961 0.000010229 -0.000002599 -0.000010618 -0.000002469 0.000003147 -0.000013675 -0.000007216 0.000008271 0.000019198 0.000010194 -0.000002408 -0.000001915 -0.000002758 0.000002081 0.000001308 -0.000006650 -0.000005933 0.000004969 0.000005855 0.000000190 0.000005024 0.000001327 -0.000001798 -0.000004372 -0.000004558 0.000001671 -0.000013858 -0.000000605 -0.000009140 -0.000002387 -0.000003913 -0.000002274 -0.000008199 0.000008777 0.000012104 0.000017865 0.000001217 0.000008647 0.000017459 -0.000000219 0.000003031 -0.000002228 -0.000001089 -0.000001333 0.000003522 0.000001113 0.000001431 -0.000000901 -0.000000179 -0.000003265 -0.000002258 -0.000000598 0.000004884 -0.000000141 -0.000002130 0.000003371 0.000002439 0.000001243 -0.000001904 0.000002157 -0.000004506 0.000000199 0.000000704 0.000001668 -0.000004982 -0.000000227 0.000000418 0.000000028 0.000001093 0.000001572 -0.000000016 0.000002450 0.000002184 361.11406999999986 AuxInfo=1/0/N:15,11,12,16,17,13,14,7,8,10,18,9,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ISO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s5;;s7s10;s8s10;s9;s9;s10;s13;s14;s1s16s17;s5;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000293628 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12INO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.11406999999986 0 1 AuxInfo=1/0/N:15,11,12,16,17,13,14,7,8,10,18,9,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ISO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s5;;s7s10;s8s10;s9;s9;s10;s13;s14;s1s16s17;s5;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11331.inp" -scrdir="/scratch/" chk=000293628-Freq.chk nprocshared=4 mem=3GB #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 000293628 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 30 127 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000053 0.123326 0.031534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.0653444195 213 487 213 68 68 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.11406999999986 AuxInfo=1/0/N:15,11,12,16,17,13,14,7,8,10,18,9,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ISO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s5;;s7s10;s8s10;s9;s9;s10;s13;s14;s1s16s17;s5;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.516732 0.000000 8.965122 1.623951 0.000000 7.369846 1.621704 2.860209 0.000000 6.395143 1.950265 2.806864 2.847837 0.000000 7.384844 1.890983 2.851697 2.839392 3.108436 0.000000 8.320873 2.833940 3.101907 4.076929 3.886146 1.404796 0.000000 6.709724 2.844803 4.115394 3.130647 3.848154 1.404923 2.475663 0.000000 4.978766 2.883967 4.096390 3.355061 1.417749 3.499439 4.431338 3.755828 0.000000 8.053329 4.691030 5.418185 5.413339 5.607642 2.800077 2.468205 2.468781 5.585547 0.000000 8.614264 4.148068 4.499640 5.212580 5.096575 2.410026 1.412100 2.837594 5.390267 1.421010 0.000000 7.086096 4.154906 5.241571 4.520805 5.065363 2.409290 2.836271 1.412068 4.853376 1.420724 2.445496 0.000000 4.434605 3.424257 4.840989 3.185400 2.448012 4.120907 5.307195 4.000342 1.424522 6.160815 6.209938 5.149301 0.000000 4.431007 3.961819 5.037384 4.654225 2.482296 4.070069 4.719369 4.237930 1.423942 5.564141 5.422610 5.009428 2.457959 0.000000 8.793343 6.208034 6.883275 6.878539 7.064855 4.317089 3.857107 3.856393 6.940968 1.517223 2.553529 2.551861 7.483580 6.748457 0.000000 3.105235 4.722868 6.195295 4.390837 3.740023 5.083475 6.251125 4.650274 2.456191 6.655497 6.940857 5.558258 1.408756 2.829914 7.811843 0.000000 3.102113 5.141922 6.361365 5.565016 3.766558 5.070745 5.788288 4.891020 2.461993 6.145690 6.279396 5.468531 2.838858 1.410681 7.150737 2.460300 0.000000 2.152195 5.439496 6.840958 5.442598 4.243178 5.492176 6.457580 5.056263 2.826573 6.648735 6.970469 5.709042 2.441816 2.436369 7.656206 1.415145 1.412910 0.000000 6.913990 2.416860 2.767931 3.669410 1.035555 3.319495 3.721733 4.275403 2.083201 5.634905 4.921807 5.344785 3.353182 2.626845 7.048115 4.531468 4.025894 4.788470 0.000000 8.998224 2.935942 2.621677 4.381965 3.905420 2.175753 1.095064 3.458425 4.731505 3.468984 2.196510 3.930843 5.744108 5.055076 4.748092 6.816279 6.268957 7.039150 3.528560 0.000000 6.196134 2.958050 4.444292 2.693206 3.840034 2.177615 3.459347 1.094342 3.559672 3.467680 3.931545 2.194370 3.410797 4.238036 4.744398 3.975090 4.737061 4.602840 4.498132 4.348543 0.000000 9.481498 5.004127 5.082525 6.179036 5.885691 3.406126 2.170195 3.933496 6.260724 2.180433 1.095937 3.439348 7.185931 6.181870 2.757115 7.924999 7.058803 7.866208 5.557121 2.526292 5.027364 0.000000 6.869196 5.013646 6.219067 5.120076 5.835106 3.404842 3.932149 2.168910 5.420691 2.180577 3.439637 1.095879 5.494534 5.523041 2.755258 5.661078 5.730267 5.778760 6.210180 5.026668 2.521665 4.346400 0.000000 5.283351 3.219572 4.596514 2.543541 2.659036 4.244414 5.522682 4.173314 2.178255 6.523307 6.533385 5.453347 1.093741 3.445532 7.904286 2.179518 3.932291 3.438311 3.679206 5.907808 3.455134 7.535793 5.809810 0.000000 5.271233 4.174696 4.964580 5.184551 2.731588 4.147682 4.469729 4.554578 2.189675 5.471230 5.128663 5.196729 3.454504 1.097034 6.605696 3.926850 2.170761 3.428867 2.439783 4.657533 4.797389 5.731184 5.834568 4.354439 0.000000 8.245486 6.701479 7.565291 7.241059 7.390998 4.839177 4.609261 4.118789 7.054894 2.179886 3.419170 2.729890 7.479240 6.755236 1.103806 7.606856 6.937898 7.348942 7.449162 5.570737 4.845631 3.737704 2.536999 7.973327 6.706335 0.000000 9.643987 6.665961 7.266634 7.212055 7.752767 4.808453 4.361208 4.324559 7.715162 2.171451 3.100383 3.050842 8.171585 7.661418 1.107204 8.543793 8.097354 8.510327 7.784356 5.212021 5.156284 3.222843 3.140595 8.478418 7.564796 1.779746 0.000000 9.307481 6.699589 7.202548 7.564949 7.433215 4.840503 4.103390 4.625300 7.371578 2.180759 2.707447 3.438299 8.075997 7.040160 1.103468 8.433719 7.485864 8.158537 7.265498 4.825076 5.590233 2.492919 3.767996 8.563700 6.730345 1.787812 1.780556 0.000000 3.173828 5.399258 6.906491 4.759302 4.615453 5.807028 7.061611 5.228538 3.445493 7.331335 7.728347 6.118322 2.169649 3.923574 8.444512 1.093661 3.451768 2.184947 5.485728 7.670487 4.388886 8.752542 6.078128 2.507680 5.020506 8.178798 9.100816 9.152186 0.000000 3.172094 6.035668 7.165299 6.581543 4.651656 5.781592 6.318019 5.598113 3.451504 6.487850 6.644070 5.966436 3.932500 2.174335 7.326309 3.453146 1.093670 2.184510 4.733938 6.787742 5.564502 7.315240 6.185069 5.025850 2.495402 7.039196 8.338849 7.544348 4.358563 0.000000 C13H12INO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.11406999999986 AuxInfo=1/0/N:15,11,12,16,17,13,14,7,8,10,18,9,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ISO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s5;;s7s10;s8s10;s9;s9;s10;s13;s14;s1s16s17;s5;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4062060 0.1154601 0.0974278 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= 9180 NPrTT= 45849 LenC2= 8318 LenP2D= 26599. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 8.13D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1115.47866143988 -1115.02017819331 0.458483246567 -1115.57388753045 -0.553709337139 -1115.71095927847 -0.137071748025 -1116.02241118067 -0.311451902193 -1116.04303144096 -0.020620260296 -1116.09191090921 -0.048879468246 -1116.10071577562 -0.008804866407 -1116.10127962443 -0.000563848812 -1116.10144980305 -0.000170178621 -1116.10146181219 -0.000012009146 -1116.10146481443 -0.000003002237 -1116.10146538478 -0.000000570344 -1116.10146543207 -0.000000047291 -1116.10146544381 -0.000000011744 -1116.10146544467 -0.000000000864 -1116.10146544477 -0.000000000100 -1116.10146544479 -0.000000000019 -1116.10146544 18 1.103532420575e+03 -5.298156675979e+03 1.735457445541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783922. IVT= 157621 IEndB= 157621 NGot= 402653184 MDV= 142769328 LenX= 142769328 LenY= 142723518 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652667 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264635496. 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 9.27D+02 2.30D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 2.31D+02 3.77D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 1.58D+00 2.93D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 1.49D-03 5.12D-03. 77 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 3.43D-07 9.25D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 2.73D-11 5.45D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 3.13D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.462 -23.965 199.327 23.833 5.933 151.534 576.786 -105.332 381.975 87.011 20.860 369.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.300S 2018-04-23T16:48:33.000+02:00 -88.30448 -18.77671 -18.77643 -14.04433 -9.96943 -9.96893 -9.96774 -9.95031 -9.94571 -9.94484 -9.93749 -9.93646 -9.93561 -9.93470 -9.93267 -9.92559 -9.91509 -7.89577 -5.91585 -5.91342 -5.91317 -0.98337 -0.89339 -0.85933 -0.81761 -0.79240 -0.74161 -0.71128 -0.70304 -0.70079 -0.66995 -0.63653 -0.61467 -0.58467 -0.57918 -0.55589 -0.54542 -0.50229 -0.49280 -0.46084 -0.45077 -0.43685 -0.43504 -0.42512 -0.41508 -0.40998 -0.40979 -0.40048 -0.39784 -0.39645 -0.36493 -0.36013 -0.35125 -0.34575 -0.33333 -0.33201 -0.32691 -0.30019 -0.27014 -0.26132 -0.26093 -0.25425 -0.25132 -0.24942 -0.24715 -0.24451 -0.24195 -0.20573 -0.11835 -0.08595 -0.07562 -0.07183 -0.06157 -0.04923 -0.02876 -0.00611 0.01188 0.03325 0.03924 0.04484 0.05407 0.06579 0.07560 0.08425 0.09225 0.09590 0.11538 0.12787 0.13453 0.13626 0.14091 0.14886 0.15247 0.15827 0.16071 0.16288 0.17756 0.19171 0.20062 0.21468 0.22341 0.23613 0.24515 0.25155 0.26323 0.27250 0.27784 0.29278 0.30987 0.31092 0.31457 0.31713 0.32678 0.33157 0.33849 0.34349 0.34786 0.34947 0.36031 0.36780 0.37215 0.37540 0.37887 0.38245 0.38997 0.39237 0.39966 0.40651 0.41244 0.42098 0.42739 0.43838 0.45308 0.45865 0.46580 0.47241 0.48644 0.48894 0.51034 0.54230 0.56691 0.58263 0.59161 0.59341 0.60438 0.61033 0.61297 0.62023 0.63456 0.65564 0.66601 0.67904 0.70287 0.71044 0.72806 0.75662 0.76987 0.77228 0.79658 0.83612 0.84418 0.86473 0.86748 0.87726 0.90156 0.91174 0.92717 0.93109 0.94211 0.95496 0.97296 0.98805 1.00429 1.02018 1.04223 1.05519 1.06501 1.07251 1.09966 1.14925 1.16346 1.19025 1.20851 1.24764 1.30489 1.31269 1.38567 1.42719 1.43907 1.44761 1.56753 5.06833 5.08325 5.12366 7.39008 12.81065 22.25567 22.26899 22.49806 22.51013 22.54437 22.54656 22.58758 22.60463 22.62731 22.66046 22.67493 22.74777 22.75052 31.49309 41.42273 41.43502 191.63217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 I S O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.111025 0.955324 -0.526117 -0.514520 -0.541642 -0.088327 -0.261983 -0.211310 0.374967 0.449124 -0.366328 -0.358860 -0.316201 -0.364181 -0.796908 -0.147876 -0.126089 -0.366826 0.288626 0.286911 0.282910 0.246419 0.246761 0.298541 0.232891 0.232686 0.246180 0.229853 0.254336 0.250613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I S O O N C C C C C C C C C C C C C 0.111025 0.955324 -0.526117 -0.514520 -0.253015 -0.088327 0.024928 0.071600 0.374967 0.449124 -0.119908 -0.112100 -0.017661 -0.131290 -0.088189 0.106460 0.124524 -0.366826 0.00000 -4.26874475e-02 2.57873965e+00 9.92203849e-01 3.01461941e+02 -2.39649012e+01 1.99327432e+02 2.38328757e+01 5.93266926e+00 1.51534128e+02 -35.7413 -4.7733 -0.0009 0.0010 0.0012 2.4254 6.1053 13.0183 24.3697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.5016 12.5463 24.2840 42.7719 55.2572 77.4625 102.7834 125.3586 151.8968 172.0083 176.2050 224.8274 244.3960 257.0300 279.8160 298.4552 341.1483 374.9269 394.2762 406.6032 408.0461 426.1989 440.8460 502.4582 512.0689 579.3375 594.0997 620.6168 621.7001 703.0528 705.4689 770.7237 779.5427 809.0882 813.3941 821.3673 826.8064 838.9071 848.4819 945.5729 956.7314 961.5266 968.4670 981.2872 985.4786 990.0524 991.0722 1047.6083 1049.5595 1051.8847 1106.2219 1119.3174 1184.5631 1185.3571 1218.0951 1226.7447 1243.4981 1296.8928 1298.8101 1372.9042 1379.8912 1390.9620 1399.3232 1403.5915 1462.8158 1470.5542 1470.7512 1472.5864 1561.0690 1582.4224 1591.5362 1592.6932 2981.4305 3064.1703 3093.5402 3127.5846 3136.8842 3139.4368 3159.5546 3160.1140 3167.9398 3168.5352 3180.2039 3398.9083 1.0233 6.5386 4.3910 3.9054 6.7409 6.6651 5.7780 6.4733 9.3954 6.9871 11.2440 8.5938 5.9951 8.9195 5.3071 4.4955 5.7840 3.8859 6.4127 3.0761 2.9196 3.4102 5.1723 3.0729 3.0059 5.9352 7.1002 6.9154 6.4011 3.2648 3.3408 2.3057 2.7679 2.4242 2.7979 2.0506 1.6572 1.6289 1.2450 1.4124 4.2382 1.3078 1.5369 1.4277 5.1711 1.6828 3.6329 2.4496 1.6009 2.4712 1.4096 1.2884 1.1355 1.1396 3.0139 1.2767 3.2250 1.2640 1.3076 4.7967 5.6225 3.1263 1.2216 2.8247 2.3196 1.4304 1.5581 1.0633 6.8998 6.0128 6.7369 6.0517 1.0390 1.0948 1.1001 1.0898 1.0887 1.0897 1.0962 1.0894 1.0954 1.0961 1.0974 1.0758 0.0008 0.0006 0.0015 0.0042 0.0121 0.0236 0.0360 0.0599 0.1277 0.1218 0.2057 0.2559 0.2110 0.3472 0.2448 0.2359 0.3966 0.3218 0.5873 0.2996 0.2864 0.3650 0.5923 0.4571 0.4644 1.1737 1.4765 1.5693 1.4577 0.9508 0.9796 0.8070 0.9910 0.9350 1.0907 0.8151 0.6675 0.6754 0.5281 0.7440 2.2857 0.7124 0.8493 0.8100 2.9589 0.9718 2.1024 1.5840 1.0391 1.6110 1.0163 0.9511 0.9388 0.9434 2.6347 1.1320 2.9381 1.2526 1.2996 5.3269 6.3077 3.5638 1.4094 3.2787 2.9244 1.8225 1.9857 1.3585 9.9067 8.8710 10.0541 9.0447 5.4414 6.0564 6.2029 6.2808 6.3116 6.3279 6.4477 6.4095 6.4769 6.4838 6.5391 7.3225 0.4469 1.0466 0.2623 0.3759 0.2527 5.9472 0.8831 1.0660 0.0978 10.1242 0.8007 6.3523 2.2113 13.0781 4.3883 0.9411 1.8419 3.7587 12.0481 4.8522 1.2328 6.3163 137.2039 76.0940 31.4542 24.8732 25.7592 0.0763 4.1867 1.9459 3.7307 25.3261 26.2167 27.6604 121.9547 75.2730 24.7260 42.6333 1.0851 2.3254 44.3314 2.1146 4.0667 0.5724 53.1220 2.1595 1.9413 25.6430 23.3711 24.5637 10.3241 7.4345 8.3480 7.2264 7.5663 0.1430 19.7521 2.5471 1.5874 1.7926 0.2077 10.2772 16.7595 12.5684 101.9311 13.7807 23.8085 14.3098 1.0030 14.6059 1.4685 10.9594 21.0789 15.4858 14.0090 7.5040 11.0472 5.9908 6.4114 3.2148 4.7318 4.8024 0.7724 16.2789 53 16 8 8 7 6 6 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