Gaussian 09 GINC-KIMIK2027 CBGUSER 000272784 EM64L-G09RevD.01 14-Mar-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 232.21359999999987 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29100.inp" -scrdir="/scratch/" chk=000272784.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272784 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 22 7 29 7 5 6 7 8 10 9 11 12 18 13 19 14 20 15 21 16 23 17 24 16 25 17 26 27 28 1.8357 1.3576 1.3688 0.999 1.2084 1.5119 1.5094 1.527 1.4003 1.4072 1.4024 1.4062 1.4 1.0922 1.3983 1.091 1.3947 1.0935 1.3961 1.0902 1.3963 1.0895 1.3972 1.0891 1.3997 1.0892 1.3991 1.0891 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 5 5 6 4 4 8 4 4 9 2 2 3 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 4 4 4 4 4 4 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 16 16 16 17 17 17 22 29 5 6 7 6 7 7 8 10 10 9 11 11 3 4 4 12 18 18 13 19 19 14 20 20 15 21 21 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 99.2532 112.3143 112.6999 102.9863 103.3677 114.3773 108.9023 113.9106 121.993 118.5786 119.4098 120.9314 119.5515 119.4933 120.4419 112.7312 126.8143 119.9652 121.3492 118.6829 120.0949 120.5104 119.3947 120.3469 119.8938 119.7565 120.1127 120.4609 119.4262 120.4758 119.5114 120.0128 120.2951 119.6615 120.0434 120.0967 119.8784 120.0248 120.2437 119.7712 119.9848 119.6887 120.2201 120.0909 119.7593 120.1662 120.0744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 29 29 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 18 18 6 6 19 19 5 5 20 20 6 6 21 21 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 5 6 7 3 4 8 10 8 10 8 10 9 11 9 11 9 11 2 3 2 3 2 3 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 -74.6771 161.5701 42.7321 1.0926 179.8851 -17.9927 163.5884 99.1997 -79.2191 -132.0805 49.5007 108.6749 -69.5404 -13.961 167.8238 -140.115 41.6697 155.0295 -26.2708 -84.9286 93.7711 44.0509 -137.2494 -179.826 -0.432 -1.4199 177.974 179.8607 0.476 1.4001 -177.9846 -178.5299 1.4299 -0.3136 179.6462 178.5955 -1.2251 0.3544 -179.4663 0.4923 -179.5722 -178.9177 1.0178 0.0973 -179.945 -179.8629 0.0948 -0.4422 179.6657 178.9434 -0.9488 -0.1786 179.966 179.6439 -0.2115 0.4739 -179.7296 -179.4612 0.3352 0.0809 -179.9963 -179.8767 0.0461 -0.4975 179.7058 179.3945 -0.4022 -0.04 -179.9629 179.8151 -0.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7850 LenP2D= 26062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.11D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00509 0.00627 0.00835 0.01617 0.01728 0.02001 0.02044 0.02072 0.02076 0.02087 0.02103 0.02104 0.02110 0.02111 0.02116 0.02119 0.02121 0.02126 0.02127 0.02135 0.02161 0.02209 0.04565 0.07077 0.09343 0.09912 0.13527 0.15487 0.15983 0.16000 0.16000 0.16000 0.16002 0.16006 0.16017 0.16042 0.16091 0.16311 0.18316 0.19673 0.20667 0.21878 0.22008 0.22018 0.22081 0.22458 0.23770 0.24057 0.24940 0.25596 0.29770 0.30602 0.32139 0.33615 0.34326 0.34576 0.34792 0.34878 0.34897 0.34909 0.34919 0.34939 0.34977 0.35081 0.38397 0.41581 0.41646 0.41871 0.42512 0.43421 0.45212 0.45606 0.45832 0.45875 0.46222 0.46459 0.47578 0.48606 0.51584 0.93465 RFO step: Lambda=-2.18512674D-07. 1 2 0.00136884 0.00000068 0.00000090 0.00000083 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 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 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 3.64684 2.62792 2.63816 1.88287 2.36280 2.93634 2.90425 2.92655 2.67088 2.68813 2.67622 2.68042 2.67317 2.06789 2.67050 2.06857 2.66448 2.06912 2.66320 2.07002 2.66818 2.07066 2.66837 2.07051 2.67411 2.07074 2.67412 2.07047 2.07063 2.07069 1.65858 1.90007 1.98113 1.82350 1.85947 1.98159 1.82357 1.99532 2.14434 2.06335 2.07537 2.10079 2.10481 2.07387 2.12139 1.96011 2.19901 2.10300 2.08161 2.09837 2.10411 2.09065 2.08842 2.10352 2.08626 2.09341 2.10600 2.09146 2.08570 2.10145 2.08527 2.09647 2.09916 2.08763 2.09639 2.09960 2.08729 2.09630 2.09820 2.09037 2.09459 2.08344 2.10021 2.09953 2.08482 2.09991 2.09845 -1.36980 2.74566 0.62750 -0.03480 3.03266 0.07387 -3.08555 2.15319 -1.00624 -1.94474 1.17901 1.68252 -1.36543 -0.48491 2.75033 -2.57497 0.66027 2.67797 -0.54171 -1.50331 1.56020 0.67323 -2.54645 3.12165 -0.04182 -0.00199 3.11772 -3.12205 0.02075 0.00243 -3.13796 -3.06636 0.07387 -0.01677 3.12346 3.07256 -0.06214 0.02319 -3.11151 -0.00112 3.13806 -3.12062 0.01856 0.00130 3.13923 -3.13893 -0.00100 0.00023 -3.14033 3.14061 0.00006 -0.01412 3.13471 3.12059 -0.01376 0.00378 -3.13934 -3.13538 0.00468 0.00805 -3.13949 -3.12986 0.00578 -0.00334 3.13978 3.13722 -0.00285 -0.00168 -3.13733 3.13265 -0.00300 0.00001 -0.00004 0.00007 0.00000 -0.00002 0.00001 -0.00007 -0.00007 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00005 -0.00003 -0.00004 -0.00006 -0.00001 0.00009 0.00012 -0.00010 -0.00001 -0.00009 0.00009 0.00000 -0.00005 0.00008 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00003 0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00003 0.00003 -0.00003 -0.00014 -0.00021 -0.00013 -0.00003 -0.00003 -0.00006 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00008 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 0.00012 0.00000 -0.00010 -0.00010 -0.00011 0.00020 0.00026 -0.00030 0.00004 0.00001 -0.00003 0.00003 -0.00022 0.00017 0.00007 -0.00005 -0.00002 0.00007 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00045 -0.00039 -0.00058 -0.00018 0.00018 0.00002 0.00027 0.00003 0.00028 0.00014 0.00040 0.00152 0.00142 0.00143 0.00133 0.00150 0.00140 -0.00121 -0.00085 -0.00117 -0.00081 -0.00125 -0.00089 0.00009 0.00009 -0.00017 -0.00017 -0.00007 -0.00012 0.00017 0.00013 -0.00008 -0.00016 0.00001 -0.00006 0.00004 0.00005 -0.00005 -0.00004 0.00007 0.00006 0.00007 0.00006 0.00001 -0.00008 0.00009 0.00000 -0.00007 -0.00007 -0.00003 -0.00003 0.00006 0.00000 0.00005 -0.00001 0.00002 -0.00007 0.00003 -0.00006 -0.00001 -0.00002 0.00009 0.00007 -0.00002 0.00007 -0.00002 0.00007 -0.00003 -0.00002 0.00003 0.00005 0.00012 -0.00005 0.00019 -0.00001 0.00004 0.00002 0.00007 -0.00025 0.00006 -0.00001 0.00010 -0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00010 -0.00001 0.00009 -0.00003 0.00006 0.00000 0.00006 0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00028 -0.00025 -0.00012 -0.00013 -0.00015 -0.00007 0.00023 0.00023 0.00004 0.00000 -0.00002 -0.00021 0.00027 -0.00003 -0.00006 0.00013 -0.00008 0.00001 -0.00008 0.00007 0.00004 -0.00004 0.00000 0.00003 0.00005 -0.00008 -0.00002 0.00009 -0.00007 0.00001 0.00009 -0.00009 -0.00002 0.00004 -0.00003 -0.00003 0.00000 0.00004 0.00005 -0.00007 0.00002 0.00001 -0.00007 0.00005 -0.00002 -0.00002 0.00004 0.00010 0.00034 0.00022 0.00027 0.00015 -0.00129 -0.00047 -0.00160 -0.00078 -0.00119 -0.00037 -0.00008 -0.00046 0.00020 -0.00018 -0.00023 -0.00061 -0.00003 -0.00016 -0.00012 -0.00025 0.00010 -0.00003 0.00048 0.00059 -0.00035 -0.00024 -0.00054 -0.00014 0.00026 0.00065 -0.00018 -0.00002 0.00021 0.00037 0.00014 -0.00007 -0.00023 -0.00043 0.00015 0.00015 0.00004 0.00005 -0.00004 0.00012 -0.00019 -0.00003 0.00004 0.00003 -0.00036 -0.00036 0.00006 0.00010 0.00027 0.00030 0.00015 -0.00007 0.00014 -0.00008 -0.00013 0.00001 -0.00029 -0.00015 -0.00024 -0.00002 -0.00023 -0.00001 0.00012 -0.00002 0.00008 -0.00006 0.00013 -0.00015 0.00016 0.00002 0.00001 -0.00011 -0.00014 -0.00038 0.00004 -0.00004 0.00003 -0.00003 -0.00007 -0.00002 -0.00005 -0.00002 0.00011 0.00001 0.00007 -0.00007 0.00003 -0.00001 0.00002 -0.00001 -0.00012 -0.00002 -0.00008 -0.00001 -0.00001 -0.00002 0.00022 -0.00028 0.00000 -0.00013 -0.00025 -0.00017 0.00012 0.00043 0.00030 -0.00030 0.00001 -0.00020 0.00024 0.00000 -0.00028 0.00030 -0.00001 -0.00004 -0.00009 0.00014 0.00002 -0.00002 0.00000 0.00002 0.00007 -0.00009 -0.00004 0.00010 -0.00006 0.00003 0.00011 -0.00014 -0.00001 0.00004 -0.00003 -0.00007 0.00004 0.00003 0.00004 -0.00006 0.00002 0.00005 -0.00008 0.00003 -0.00001 -0.00003 0.00003 -0.00035 -0.00005 -0.00036 0.00009 0.00032 -0.00127 -0.00020 -0.00157 -0.00049 -0.00105 0.00003 0.00144 0.00096 0.00163 0.00115 0.00127 0.00079 -0.00124 -0.00100 -0.00130 -0.00106 -0.00115 -0.00092 0.00057 0.00068 -0.00052 -0.00041 -0.00061 -0.00026 0.00043 0.00078 -0.00026 -0.00018 0.00023 0.00031 0.00019 -0.00001 -0.00028 -0.00048 0.00022 0.00022 0.00011 0.00011 -0.00002 0.00004 -0.00010 -0.00004 -0.00004 -0.00004 -0.00039 -0.00039 0.00012 0.00009 0.00032 0.00029 0.00017 -0.00014 0.00018 -0.00014 -0.00014 -0.00001 -0.00020 -0.00008 -0.00026 0.00005 -0.00026 0.00006 0.00009 -0.00004 0.00012 -0.00001 3.64697 2.62777 2.63831 1.88289 2.36281 2.93622 2.90411 2.92617 2.67091 2.68809 2.67626 2.68039 2.67311 2.06787 2.67045 2.06855 2.66458 2.06914 2.66326 2.06995 2.66821 2.07065 2.66839 2.07050 2.67399 2.07072 2.67403 2.07046 2.07063 2.07067 1.65880 1.89979 1.98112 1.82337 1.85922 1.98142 1.82369 1.99575 2.14464 2.06305 2.07538 2.10059 2.10504 2.07387 2.12111 1.96041 2.19900 2.10295 2.08152 2.09851 2.10413 2.09064 2.08842 2.10354 2.08633 2.09332 2.10596 2.09156 2.08565 2.10147 2.08538 2.09633 2.09915 2.08767 2.09636 2.09953 2.08733 2.09633 2.09824 2.09032 2.09460 2.08349 2.10014 2.09956 2.08481 2.09988 2.09848 -1.37015 2.74561 0.62714 -0.03471 3.03298 0.07260 -3.08575 2.15162 -1.00673 -1.94579 1.17904 1.68396 -1.36447 -0.48328 2.75148 -2.57370 0.66106 2.67673 -0.54272 -1.50460 1.55913 0.67208 -2.54737 3.12222 -0.04114 -0.00250 3.11732 -3.12266 0.02048 0.00286 -3.13718 -3.06662 0.07369 -0.01655 3.12377 3.07274 -0.06215 0.02291 -3.11199 -0.00090 3.13828 -3.12051 0.01867 0.00128 3.13928 -3.13903 -0.00103 0.00019 -3.14037 3.14023 -0.00034 -0.01400 3.13481 3.12092 -0.01346 0.00396 -3.13948 -3.13521 0.00454 0.00792 -3.13951 -3.13006 0.00570 -0.00360 3.13984 3.13696 -0.00279 -0.00160 -3.13737 3.13276 -0.00300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000028 0.004148 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.669432e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 22 7 29 7 5 6 7 8 10 9 11 12 18 13 19 14 20 15 21 16 23 17 24 16 25 17 26 27 28 1.9298 1.3906 1.3961 0.9964 1.2503 1.5538 1.5369 1.5487 1.4134 1.4225 1.4162 1.4184 1.4146 1.0943 1.4132 1.0946 1.41 1.0949 1.4093 1.0954 1.4119 1.0957 1.412 1.0957 1.4151 1.0958 1.4151 1.0956 1.0957 1.0958 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 7 1 1 1 5 5 6 4 4 8 4 4 9 2 2 3 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 4 4 4 4 4 4 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 16 16 16 17 17 17 22 29 5 6 7 6 7 7 8 10 10 9 11 11 3 4 4 12 18 18 13 19 19 14 20 20 15 21 21 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 95.0294 108.866 113.5102 104.4791 106.5396 113.5367 104.4827 114.3232 122.8616 118.221 118.9097 120.3666 120.5965 118.8239 121.5465 112.3061 125.994 120.4929 119.2677 120.2275 120.5566 119.7856 119.6578 120.5227 119.534 119.9433 120.6652 119.8317 119.5019 120.404 119.477 120.1188 120.2729 119.6122 120.1145 120.298 119.5928 120.1091 120.2182 119.7696 120.011 119.3723 120.3334 120.2943 119.4511 120.3159 120.2321 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 22 22 22 29 29 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 18 18 6 6 19 19 5 5 20 20 6 6 21 21 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 5 6 7 3 4 8 10 8 10 8 10 9 11 9 11 9 11 2 3 2 3 2 3 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 -78.4838 157.3146 35.9528 -1.994 173.7587 4.2326 -176.7893 123.3688 -57.653 -111.4256 67.5525 96.4012 -78.2333 -27.7835 157.5821 -147.5348 37.8308 153.4364 -31.0378 -86.1332 89.3926 38.5731 -145.9011 178.8576 -2.3961 -0.1138 178.6325 -178.8803 1.1887 0.1392 -179.7918 -175.6895 4.2324 -0.9609 178.961 176.0446 -3.5602 1.3285 -178.2763 -0.0641 179.7977 -178.7983 1.0635 0.0745 179.8649 -179.8475 -0.0572 0.0132 -179.9276 179.944 0.0032 -0.8093 179.6058 178.7968 -0.7882 0.2167 -179.8708 -179.6442 0.2683 0.4614 -179.8798 -179.3279 0.3309 -0.1911 179.8964 179.7494 -0.1631 -0.0965 -179.7556 179.4874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.21359999999987 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.876122 0.000000 2.861070 2.238370 0.000000 1.835738 2.412672 2.450249 0.000000 2.792482 3.130750 3.267544 1.511914 0.000000 2.625582 2.847944 3.605163 1.509436 2.539321 0.000000 2.645373 1.368847 1.208444 1.527037 2.472567 2.545328 0.000000 3.037664 4.495310 4.208057 2.547530 1.400256 3.478311 3.653932 0.000000 3.606805 3.879861 4.865417 2.533982 2.876666 1.402352 3.753761 3.541369 0.000000 4.096650 3.004716 3.766213 2.510306 1.407210 3.266047 2.911440 2.424077 3.411957 0.000000 3.163399 3.083475 3.864151 2.519783 3.831175 1.406151 2.976062 4.798590 2.426003 4.478638 0.000000 4.418394 5.450298 5.292747 3.826087 2.424673 4.686069 4.774569 1.400007 4.501194 2.790731 6.058674 0.000000 4.709049 4.825912 6.012239 3.816057 4.270312 2.426553 4.896370 4.879989 1.398251 4.678635 2.795805 5.761115 0.000000 5.200406 4.306481 4.948508 3.800726 2.430787 4.529672 4.233827 2.799677 4.399608 1.394727 5.806820 2.417644 5.590759 0.000000 4.378859 4.212792 5.236002 3.805475 4.960511 2.428195 4.329320 5.852809 2.797022 5.501455 1.396091 7.040751 2.418730 6.749662 0.000000 5.333762 5.378841 5.606158 4.319012 2.807619 5.121049 5.012220 2.427488 4.871515 2.421238 6.490052 1.396335 6.082136 1.399716 7.436923 0.000000 5.029519 4.966861 6.169758 4.315380 5.140629 2.806273 5.132094 5.890264 2.424528 5.587704 2.423674 6.918465 1.397206 6.661304 1.399100 7.266045 0.000000 2.588177 5.038247 4.430381 2.791480 2.178260 3.633258 4.009239 1.092170 3.764738 3.425038 4.829029 2.149563 5.018398 3.891382 5.855998 3.406092 5.938930 0.000000 3.863418 4.283214 5.156922 2.755193 2.493619 2.170333 4.077509 2.894556 1.090989 2.948650 3.420074 3.624051 2.154725 3.667891 3.887941 3.965654 3.407984 3.260026 0.000000 4.473161 2.284197 3.623854 2.702290 2.170253 3.233361 2.679498 3.415679 3.524317 1.093549 4.213177 3.884120 4.644090 2.157561 5.183321 3.410729 5.367639 4.333504 3.332820 0.000000 3.089138 2.906520 3.313572 2.729062 4.198433 2.172597 2.697165 5.202305 3.418425 4.868728 1.090224 6.515869 3.885962 6.250805 2.152494 6.965804 3.407150 5.188291 4.328869 4.540496 0.000000 1.357623 3.989392 2.281275 2.452460 3.116013 3.664142 2.621498 3.311164 4.723042 4.273962 4.173361 4.536780 5.922049 5.277957 5.493769 5.388263 6.249360 2.973726 4.857580 4.659987 3.852225 0.000000 4.979468 6.480646 6.135144 4.701380 3.408775 5.528189 5.710266 2.156326 5.273719 3.880215 6.884197 1.089497 6.463256 3.406423 7.828095 2.158390 7.650199 2.460967 4.365723 4.973572 7.346231 5.069938 0.000000 5.579092 5.734554 6.973372 4.688138 4.881887 3.411139 5.838094 5.322090 2.156008 5.178554 3.884875 6.001571 1.089073 5.874238 3.406962 6.260673 2.159148 5.487421 2.472691 5.222547 4.975031 6.793692 6.616443 0.000000 6.180959 4.703266 5.600791 4.665020 3.416695 5.291039 4.892350 3.888838 5.118527 2.155246 6.486318 3.405659 6.190695 1.089176 7.357295 2.161293 7.232041 4.980492 4.430067 2.480111 6.924271 6.218903 4.307691 6.409099 0.000000 5.078403 4.798969 5.752806 4.673890 5.932330 3.413965 4.978016 6.850719 3.886137 6.461540 2.155279 8.075226 3.406307 7.745679 1.089117 8.475459 2.160265 6.807613 4.977053 6.060457 2.472514 6.120441 8.861743 4.307645 8.321411 0.000000 6.378603 6.370718 6.609227 5.407655 3.896297 6.177337 6.059627 3.414176 5.831828 3.407724 7.551823 2.159936 6.969388 2.161605 8.455898 1.088702 8.205459 4.300883 4.867953 4.308711 8.047079 6.382301 2.489271 7.033861 2.490566 9.504353 0.000000 6.056097 5.943744 7.213003 5.403865 6.197976 3.894788 6.187022 6.906658 3.411120 6.590384 3.409509 7.883879 2.159992 7.606813 2.160721 8.206179 1.088515 6.933627 4.304982 6.337811 4.303392 7.296383 8.579987 2.489447 8.121997 2.488892 9.104064 0.000000 4.575898 0.998990 2.363431 3.302770 3.982966 3.799785 1.977407 5.314193 4.864150 3.744494 3.838635 6.211598 5.749113 4.938590 4.913096 6.059427 5.773206 5.859769 5.276403 2.952776 3.451699 4.472549 7.238852 6.664585 5.207554 5.344057 7.001996 6.700132 0.000000 0.6106414 0.3648464 0.3082425 -9.92492 -9.92196 -9.90837 -9.90804 -9.90764 -9.90570 -9.90536 -9.90466 -9.90400 -9.90358 -9.90312 -9.90270 -7.67825 -5.70169 -5.69605 -5.68648 -1.05237 -0.96427 -0.81516 -0.78541 -0.75953 -0.68817 -0.68562 -0.67956 -0.67272 -0.63900 -0.58119 -0.55634 -0.55191 -0.54604 -0.52180 -0.48602 -0.48180 -0.44673 -0.43325 -0.42885 -0.41416 -0.41218 -0.40225 -0.39663 -0.38176 -0.37890 -0.37551 -0.36708 -0.35459 -0.33082 -0.32685 -0.31701 -0.31308 -0.30785 -0.30108 -0.28903 -0.28735 -0.25532 -0.23627 -0.23181 -0.22873 -0.22197 -0.20168 -0.06268 -0.04923 -0.04476 -0.03776 -0.02862 0.00904 0.03847 0.04877 0.09101 0.09637 0.09967 0.10932 0.12788 0.13056 0.13432 0.13892 0.14034 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74102 1.22738 0.97721 1.00841 1.06750 0.89162 1.80372 1.80436 1.78975 0.21003 0.20980 0.21324 0.77089 0.78035 0.57910 0.75916 0.76484 0.34890 1.13230 0.85941 0.94927 0.88587 1.24622 1.05601 1.16455 0.47706 0.26314 0.37655 1.13245 0.85920 0.97428 0.82962 1.04168 1.22419 1.14627 0.34101 0.33231 0.30264 1.17428 0.81367 0.69721 0.88379 0.92306 0.86064 0.83800 0.19227 0.18009 0.14397 1.17434 0.81379 0.75173 0.37704 0.85640 0.85881 0.88998 -0.06854 0.02709 -0.15680 1.17435 0.81387 0.75324 0.36051 0.88464 0.87997 0.83913 -0.18389 -0.09494 0.05797 1.17458 0.81379 0.80629 0.18606 0.74193 0.92797 0.79170 0.15239 0.10543 0.09994 1.17436 0.81396 0.75219 0.54010 0.86705 0.84161 0.91907 0.09328 0.16177 0.23300 1.17435 0.81396 0.75323 0.55504 0.95117 0.86577 0.81448 0.12642 0.14563 0.18490 1.17434 0.81396 0.75175 0.54418 0.88865 0.85883 0.88740 0.11702 0.23440 0.09302 1.17435 0.81398 0.75421 0.53164 0.92244 0.88030 0.82700 -0.01271 0.21133 0.21424 1.17438 0.81408 0.75530 0.52159 0.87791 0.85301 0.89039 0.13028 0.19570 0.02172 1.17438 0.81410 0.75491 0.51802 0.92167 0.87916 0.82360 -0.04421 0.18650 0.21784 1.17438 0.81409 0.75410 0.52724 0.87332 0.84193 0.90874 0.05844 0.12029 0.17517 1.17438 0.81410 0.75474 0.52131 0.94031 0.86700 0.81782 0.12195 0.07991 0.15630 1.17439 0.81412 0.75579 0.53009 0.88596 0.84024 0.89332 0.16232 0.12237 0.06672 1.17439 0.81412 0.75608 0.52568 0.93971 0.86497 0.81488 0.10515 0.08630 0.16246 0.51163 0.20991 0.51633 0.22489 0.51368 0.20699 0.51912 0.23610 0.49837 0.35501 0.51888 0.24861 0.51924 0.24991 0.51911 0.24912 0.51928 0.25112 0.51906 0.24759 0.51930 0.24724 0.46752 0.14830 -0.0946 -0.3529 2.2954 2.3243 -95.6747 -98.2915 -107.9246 -5.4100 -1.7035 -1.9300 4.9555 2.3388 -7.2943 -5.4100 -1.7035 -1.9300 25.4009 -42.8284 90.8700 11.5966 16.3326 37.3292 -18.3950 -3.4540 51.3410 16.5344 -2770.9407 -1043.1116 -1171.3074 -71.0431 84.0509 -60.6247 -208.5024 140.2361 -164.4466 -661.3194 -676.5556 -423.1081 -13.2341 59.9516 -4.7163 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 0 232.21359999999987 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033723 0.000000 3.043660 2.310587 0.000000 1.929826 2.447149 2.497541 0.000000 2.920796 3.123511 3.224065 1.553843 0.000000 2.751232 2.855466 3.719799 1.536865 2.585276 0.000000 2.797177 1.396053 1.250340 1.548666 2.452838 2.592482 0.000000 3.146805 4.406581 3.914028 2.606789 1.413367 3.721029 3.505987 0.000000 3.602144 3.996827 4.980535 2.562838 2.949284 1.416195 3.840602 3.882085 0.000000 4.255563 3.085984 3.935436 2.555065 1.422499 3.119840 3.035807 2.442334 3.247486 0.000000 3.400961 3.007200 4.041174 2.567679 3.876385 1.418419 3.025110 5.041550 2.440174 4.311235 0.000000 4.551065 5.364210 5.022300 3.900913 2.455135 4.895835 4.655816 1.414582 4.821374 2.818973 6.262350 0.000000 4.729248 4.952892 6.171177 3.864534 4.349725 2.457143 5.006957 5.264116 1.413168 4.476003 2.818676 6.128102 0.000000 5.374645 4.343266 5.036364 3.864107 2.459443 4.453803 4.310391 2.821957 4.325391 1.409981 5.688264 2.440490 5.464727 0.000000 4.578774 4.188957 5.437535 3.865532 5.022030 2.457051 4.408298 6.167469 2.820257 5.294315 1.409304 7.314018 2.441562 6.592037 0.000000 5.502212 5.345342 5.505314 4.399178 2.846344 5.200845 4.988846 2.452810 5.014676 2.450237 6.541356 1.411942 6.223145 1.415075 7.504786 0.000000 5.142418 5.036121 6.367532 4.379709 5.219236 2.844983 5.241655 6.266521 2.450060 5.368240 2.448676 7.263021 1.412041 6.502021 1.415082 7.373660 0.000000 2.610516 4.895459 3.975624 2.813804 2.169634 3.968110 3.766830 1.094281 4.222659 3.433249 5.191169 2.181073 5.567428 3.916083 6.333077 3.444113 6.497913 0.000000 3.765365 4.440904 5.226690 2.763845 2.571500 2.178075 4.156959 3.237063 1.094640 2.845889 3.434726 3.979161 2.173974 3.667379 3.914866 4.169818 3.438470 3.673874 0.000000 4.625832 2.518894 4.001809 2.729077 2.181268 2.914252 2.945794 3.434284 3.145463 1.094933 3.855631 3.913903 4.183951 2.174423 4.735616 3.441293 4.878604 4.337118 3.061468 0.000000 3.409672 2.725105 3.498367 2.771628 4.229551 2.181208 2.707162 5.375020 3.435299 4.738686 1.095408 6.653700 3.913914 6.148121 2.169451 6.987908 3.437415 5.449522 4.344063 4.275518 0.000000 1.390635 4.037070 2.304965 2.475608 3.209121 3.724402 2.646982 3.254468 4.726047 4.510875 4.303775 4.560108 5.946105 5.524269 5.615778 5.551313 6.328943 2.682918 4.805190 4.947776 4.032531 0.000000 5.092756 6.365952 5.767356 4.778811 3.442484 5.807984 5.547481 2.174204 5.693241 3.914688 7.172951 1.095749 6.970022 3.436593 8.221640 2.178746 8.139901 2.504748 4.804403 5.009616 7.547550 5.019234 0.000000 5.546815 5.903249 7.126171 4.735221 4.966995 3.445454 5.959691 5.727601 2.174331 4.986357 3.914287 6.411268 1.095669 5.758026 3.437260 6.432323 2.178723 6.062204 2.496218 4.777515 5.009478 6.789203 7.185819 0.000000 6.364477 4.783178 5.789296 4.726166 3.448581 5.136777 5.026252 3.917719 4.934571 2.171356 6.264988 3.436072 5.908206 1.095790 7.052482 2.181498 6.901242 5.011816 4.341723 2.497650 6.741983 6.520390 4.346533 6.123885 0.000000 5.320150 4.735582 5.970715 4.738540 5.991991 3.446536 5.050082 7.156343 3.915884 6.253314 2.172536 8.337002 3.436069 7.573411 1.095647 8.526994 2.180331 7.280247 5.010492 5.620098 2.492779 6.271505 9.247363 4.345660 7.993871 0.000000 6.554384 6.335328 6.502769 5.494805 3.942074 6.262101 6.039054 3.446675 5.984029 3.443620 7.602860 2.181028 7.119507 2.183433 8.522102 1.095731 8.315703 4.350864 5.085659 4.346828 8.066318 6.559430 2.515166 7.221013 2.517511 9.550441 0.000000 6.167838 6.024660 7.426033 5.475284 6.282975 3.940742 6.307233 7.306457 3.444196 6.362380 3.441899 8.255858 2.180955 7.431648 2.182799 8.319238 1.095762 7.533181 4.344120 5.831284 4.341545 7.380149 9.116553 2.514882 7.753280 2.514810 9.219333 0.000000 4.721613 0.996370 2.375829 3.308379 3.896934 3.829935 1.959919 5.078479 4.992345 3.790332 3.834543 5.957968 5.916876 4.904685 4.972272 5.890970 5.912515 5.553015 5.420005 3.234618 3.352270 4.479513 6.927300 6.870767 5.254702 5.376613 6.821651 6.861099 0.000000 0.5942840 0.3512314 0.2987179 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= 198 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7824 LenP2D= 25885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.47D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.90004934234 -1087.91482558485 -0.014776242514 -1088.09068274301 -0.175857158162 -1087.45182100879 0.638861734227 -1088.13436106486 -0.682540056073 -1088.19590697769 -0.061545912828 -1088.19629366315 -0.000386685461 -1088.19636869442 -0.000075031268 -1088.19637946002 -0.000010765602 -1088.19638120589 -0.000001745868 -1088.19643511555 -0.000053909667 -1088.19643557264 -0.000000457083 -1088.19643531787 0.000000254763 -1088.19643581709 -0.000000499215 -1088.19643583865 -0.000000021557 -1088.19643583967 -0.000000001021 -1088.19643583980 -0.000000000129 -1088.19643583984 -0.000000000048 -1088.19643583984 0.000000000002 -1088.19643584 19 1.084643282026e+03 -5.132929013991e+03 1.671066319210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72048889e-02 -1.38838861e-01 9.03066018e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011754696 0.026253091 -0.036430869 0.013638393 -0.006747901 0.025510336 -0.027517171 -0.037082972 -0.048279807 -0.000891316 -0.006613709 -0.003408080 -0.001713401 -0.002892635 0.002896250 0.001858559 -0.002290655 0.009070963 0.017072637 0.017689954 0.036171942 -0.002820340 0.007360546 -0.006203381 -0.007110949 0.003005968 0.001862618 0.005666348 -0.006640090 0.005067615 0.002067245 -0.003799356 -0.001852265 -0.004932984 0.007106293 -0.003326551 0.000791388 0.007985406 0.005406731 -0.002925038 -0.002637567 0.008675788 0.007105218 -0.005588690 -0.004197207 -0.009092900 0.002551806 0.006673477 0.008553332 0.004929502 0.003661576 0.002615270 -0.002845525 -0.001488334 -0.002217058 -0.000121750 0.000335055 0.000280191 0.000115923 -0.000097402 -0.001048150 -0.002509031 -0.002766741 -0.009964490 -0.008625516 -0.001775682 -0.002428893 0.003206611 -0.001542208 0.000107191 0.003705804 0.002614800 -0.000859577 -0.001836001 0.004001561 0.003938073 -0.001826205 -0.001274442 -0.004057644 0.001490078 0.002396709 0.004338206 0.002008066 0.001518566 -0.002206835 0.004648557 -0.003221019 0.048279807 0.011173732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.21101543387 -1088.21105219788 -0.000036764012 -1088.21105183749 0.000000360389 -1088.21105242717 -0.000000589675 -1088.21105247416 -0.000000046989 -1088.21105249829 -0.000000024131 -1088.21105249853 -0.000000000240 -1088.21105249853 -0.000000000002 -1088.21105249855 -0.000000000019 -1088.21105250 9 1.083632702627e+03 -5.087809746097e+03 1.649108478078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.082407 -18.827018 -18.783254 -10.056161 -9.981819 -9.931267 -9.926933 -9.913573 -9.912902 -9.912678 -9.911199 -9.910387 -9.909340 -9.909078 -9.908445 -9.908192 -9.907386 -7.684431 -5.707804 -5.703098 -5.692892 -1.035462 -0.953465 -0.802040 -0.778960 -0.747855 -0.683055 -0.682206 -0.676201 -0.667594 -0.636473 -0.575886 -0.551889 -0.551136 -0.543040 -0.518560 -0.479899 -0.473630 -0.441276 -0.432848 -0.425746 -0.413235 -0.405629 -0.400755 -0.393909 -0.379721 -0.375728 -0.373797 -0.361649 -0.356242 -0.328717 -0.324153 -0.317178 -0.313149 -0.307976 -0.300425 -0.295730 -0.288230 -0.253958 -0.235194 -0.232981 -0.227983 -0.221034 -0.206123 -0.076929 -0.054753 -0.049342 -0.036844 -0.034212 -0.009897 0.030175 0.038573 0.087652 0.092288 0.095381 0.100802 0.119533 0.125750 0.130340 0.135020 0.136113 0.147584 0.152603 0.160392 0.161247 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2018-03-14T05:43:40.000+01:00 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 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.052711 -0.410388 -0.183650 -0.706985 0.476157 0.515144 0.199926 -0.396391 -0.384954 -0.363545 -0.316803 -0.234356 -0.245959 -0.247707 -0.247801 -0.245336 -0.243742 0.278461 0.258777 0.279329 0.244774 0.146616 0.232506 0.230854 0.231774 0.229600 0.233351 0.233464 0.384173 0.00000 -9.93127 -9.92693 -9.91357 -9.91290 -9.91268 -9.91120 -9.91039 -9.90934 -9.90908 -9.90845 -9.90819 -9.90739 -7.68443 -5.70780 -5.70310 -5.69289 -1.03546 -0.95347 -0.80204 -0.77896 -0.74786 -0.68305 -0.68221 -0.67620 -0.66759 -0.63647 -0.57589 -0.55189 -0.55114 -0.54304 -0.51856 -0.47990 -0.47363 -0.44128 -0.43285 -0.42575 -0.41323 -0.40563 -0.40075 -0.39391 -0.37972 -0.37573 -0.37380 -0.36165 -0.35624 -0.32872 -0.32415 -0.31718 -0.31315 -0.30798 -0.30042 -0.29573 -0.28823 -0.25396 -0.23519 -0.23298 -0.22798 -0.22103 -0.20612 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26 27 28 29 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.013942 -0.405608 -0.213696 -0.619432 0.473615 0.489317 0.207936 -0.401671 -0.367701 -0.345003 -0.329163 -0.226844 -0.240897 -0.242158 -0.242796 -0.243179 -0.243140 0.262906 0.259583 0.277324 0.231952 0.147753 0.228359 0.227816 0.229285 0.226435 0.230633 0.230099 0.384332 0.00000 -4.79913865e-02 -1.83437050e-01 9.23700620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1220 -0.4663 2.3478 2.3968 -95.3792 -100.1091 -107.5650 -5.4103 -0.7087 -0.6381 5.6386 0.9086 -6.5472 -5.4103 -0.7087 -0.6381 18.3481 -59.4261 99.9290 15.1073 14.1287 42.1147 -19.8829 -3.8499 50.5911 18.5886 -2842.4938 -952.1791 -1284.4587 -103.6942 79.5852 -31.1858 -178.1886 90.3334 -166.6431 -691.2027 -727.5546 -445.0102 -11.9575 37.8838 -19.7170 0 -1088.2110525 8.897E-9 3.811E-5 4.1921377,0.6755576,-4.8676954,-4.0224399,-0.5269172,-0.4744411 C01 [X(C14H12O2S1)] -0.0479914 -0.183437 0.9237006 @ -0.000012287 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-0.000003722 -0.000004931 0.000002989 -0.000012160 0.000000726 -0.000011881 232.21359999999987 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272784 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29863.inp" -scrdir="/scratch/" chk=000272784-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272784 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000233 0.000071 0.044325 0.017034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.623005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.8575289316 202 468 202 64 64 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 29 29 29 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 0 232.21359999999987 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033723 0.000000 3.043660 2.310587 0.000000 1.929825 2.447149 2.497541 0.000000 2.920796 3.123512 3.224065 1.553844 0.000000 2.751232 2.855466 3.719799 1.536865 2.585276 0.000000 2.797176 1.396054 1.250340 1.548666 2.452838 2.592481 0.000000 3.146805 4.406581 3.914028 2.606789 1.413366 3.721028 3.505986 0.000000 3.602144 3.996827 4.980535 2.562838 2.949284 1.416195 3.840601 3.882084 0.000000 4.255563 3.085985 3.935436 2.555066 1.422499 3.119840 3.035807 2.442334 3.247485 0.000000 3.400962 3.007200 4.041175 2.567680 3.876386 1.418420 3.025111 5.041550 2.440174 4.311235 0.000000 4.551065 5.364210 5.022300 3.900913 2.455134 4.895835 4.655815 1.414582 4.821374 2.818973 6.262351 0.000000 4.729249 4.952892 6.171177 3.864535 4.349725 2.457144 5.006957 5.264116 1.413169 4.476003 2.818675 6.128102 0.000000 5.374644 4.343266 5.036364 3.864107 2.459442 4.453803 4.310391 2.821956 4.325391 1.409981 5.688265 2.440490 5.464728 0.000000 4.578774 4.188957 5.437535 3.865532 5.022030 2.457051 4.408299 6.167468 2.820257 5.294315 1.409304 7.314018 2.441562 6.592037 0.000000 5.502211 5.345342 5.505314 4.399177 2.846344 5.200844 4.988846 2.452809 5.014675 2.450237 6.541356 1.411942 6.223145 1.415075 7.504785 0.000000 5.142418 5.036121 6.367532 4.379709 5.219235 2.844983 5.241655 6.266520 2.450060 5.368240 2.448676 7.263021 1.412040 6.502020 1.415082 7.373659 0.000000 2.610516 4.895459 3.975624 2.813803 2.169634 3.968110 3.766829 1.094282 4.222659 3.433249 5.191169 2.181073 5.567429 3.916083 6.333077 3.444113 6.497913 0.000000 3.765366 4.440905 5.226690 2.763845 2.571500 2.178075 4.156959 3.237063 1.094640 2.845889 3.434726 3.979161 2.173974 3.667379 3.914866 4.169817 3.438470 3.673874 0.000000 4.625832 2.518894 4.001809 2.729077 2.181268 2.914252 2.945794 3.434284 3.145463 1.094933 3.855631 3.913903 4.183951 2.174423 4.735617 3.441292 4.878604 4.337118 3.061468 0.000000 3.409673 2.725105 3.498368 2.771629 4.229551 2.181208 2.707162 5.375020 3.435299 4.738687 1.095407 6.653700 3.913914 6.148121 2.169450 6.987908 3.437414 5.449523 4.344063 4.275518 0.000000 1.390635 4.037070 2.304966 2.475608 3.209122 3.724402 2.646982 3.254469 4.726047 4.510875 4.303775 4.560109 5.946106 5.524269 5.615778 5.551313 6.328943 2.682918 4.805191 4.947776 4.032531 0.000000 5.092755 6.365952 5.767356 4.778811 3.442484 5.807984 5.547480 2.174205 5.693242 3.914688 7.172952 1.095749 6.970024 3.436593 8.221641 2.178746 8.139901 2.504748 4.804403 5.009616 7.547551 5.019234 0.000000 5.546815 5.903249 7.126172 4.735222 4.966996 3.445455 5.959691 5.727601 2.174331 4.986357 3.914288 6.411269 1.095669 5.758027 3.437260 6.432323 2.178723 6.062204 2.496218 4.777516 5.009478 6.789203 7.185820 0.000000 6.364477 4.783178 5.789296 4.726167 3.448581 5.136777 5.026252 3.917718 4.934571 2.171356 6.264989 3.436072 5.908206 1.095790 7.052482 2.181498 6.901241 5.011816 4.341723 2.497650 6.741983 6.520390 4.346534 6.123885 0.000000 5.320151 4.735581 5.970715 4.738540 5.991991 3.446536 5.050082 7.156343 3.915884 6.253314 2.172535 8.337002 3.436068 7.573411 1.095647 8.526993 2.180331 7.280247 5.010492 5.620098 2.492778 6.271505 9.247363 4.345660 7.993871 0.000000 6.554384 6.335329 6.502769 5.494804 3.942073 6.262100 6.039053 3.446675 5.984028 3.443620 7.602860 2.181028 7.119508 2.183433 8.522102 1.095731 8.315703 4.350864 5.085659 4.346828 8.066318 6.559430 2.515166 7.221014 2.517511 9.550440 0.000000 6.167838 6.024660 7.426033 5.475285 6.282975 3.940742 6.307233 7.306457 3.444196 6.362380 3.441899 8.255858 2.180955 7.431648 2.182799 8.319238 1.095762 7.533181 4.344120 5.831284 4.341544 7.380149 9.116554 2.514882 7.753280 2.514810 9.219333 0.000000 4.721613 0.996369 2.375829 3.308379 3.896934 3.829935 1.959920 5.078478 4.992344 3.790332 3.834543 5.957968 5.916876 4.904685 4.972272 5.890969 5.912515 5.553015 5.420005 3.234618 3.352270 4.479514 6.927300 6.870767 5.254702 5.376613 6.821651 6.861099 0.000000 C14H12O2S 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 0 232.21359999999987 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5942841 0.3512314 0.2987179 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= 8515 NPrTT= 43170 LenC2= 7824 LenP2D= 25885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.47D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.92054347644 -1087.89021319399 0.030330282450 -1088.07999395494 -0.189780760955 -1088.10078392629 -0.020789971343 -1088.20697240822 -0.106188481934 -1088.21049956751 -0.003527159288 -1088.21094126713 -0.000441699620 -1088.21110024808 -0.000158980949 -1088.21110688624 -0.000006638164 -1088.21105147302 0.000055413225 -1088.21105128973 0.000000183288 -1088.21105193178 -0.000000642051 -1088.21105216102 -0.000000229240 -1088.21105219257 -0.000000031548 -1088.21105219512 -0.000000002548 -1088.21105219544 -0.000000000324 -1088.21105219547 -0.000000000029 -1088.21105219545 0.000000000017 -1088.21105220 18 1.083632584751e+03 -5.087809465490e+03 1.649108299612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388052. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 3.51D+02 5.45D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 8.98D+01 2.39D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 3.18D-01 7.11D-02. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 1.76D-04 1.10D-03. 72 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 4.88D-08 1.96D-05. 15 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 5.54D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.84D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.013 -4.778 162.765 -13.728 -8.057 133.116 351.592 -8.683 328.871 -44.421 -29.262 264.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.800S 2018-03-14T05:52:02.000+01:00 -88.08242 -18.82702 -18.78326 -10.05617 -9.98183 -9.93128 -9.92693 -9.91357 -9.91290 -9.91268 -9.91120 -9.91039 -9.90934 -9.90907 -9.90844 -9.90819 -9.90738 -7.68444 -5.70782 -5.70311 -5.69290 -1.03547 -0.95347 -0.80204 -0.77895 -0.74785 -0.68306 -0.68221 -0.67620 -0.66760 -0.63648 -0.57589 -0.55189 -0.55114 -0.54304 -0.51856 -0.47990 -0.47362 -0.44128 -0.43285 -0.42575 -0.41324 -0.40563 -0.40075 -0.39391 -0.37973 -0.37573 -0.37380 -0.36165 -0.35625 -0.32872 -0.32415 -0.31718 -0.31315 -0.30798 -0.30042 -0.29573 -0.28823 -0.25396 -0.23519 -0.23298 -0.22798 -0.22104 -0.20613 -0.07693 -0.05475 -0.04935 -0.03684 -0.03421 -0.00990 0.03017 0.03857 0.08765 0.09229 0.09539 0.10080 0.11952 0.12575 0.13034 0.13502 0.13611 0.14758 0.15259 0.16039 0.16124 0.17038 0.17997 0.20338 0.21210 0.21866 0.23289 0.23784 0.24259 0.25251 0.26082 0.26577 0.26898 0.28247 0.28464 0.30530 0.30984 0.31524 0.32761 0.33367 0.34173 0.34943 0.35333 0.35941 0.36207 0.36914 0.37496 0.37991 0.38612 0.40030 0.40424 0.40651 0.41174 0.42186 0.42753 0.43342 0.44441 0.45143 0.45841 0.46465 0.47187 0.48361 0.48580 0.49997 0.51268 0.52475 0.54637 0.55938 0.57378 0.59979 0.60331 0.60773 0.61538 0.62069 0.62689 0.63898 0.64971 0.66111 0.66775 0.70003 0.70743 0.71362 0.72825 0.74675 0.79816 0.81031 0.82316 0.83450 0.85848 0.88975 0.90593 0.91360 0.92037 0.92527 0.94056 0.95545 0.96930 0.99206 1.00749 1.03368 1.04336 1.05924 1.07323 1.12096 1.13502 1.14661 1.19753 1.21056 1.27165 1.29507 1.30773 1.36719 1.37682 1.49849 1.51135 1.60915 1.73075 5.16103 5.17430 5.20471 7.42616 22.27798 22.38338 22.43952 22.54284 22.55178 22.55724 22.57003 22.63367 22.65110 22.67933 22.68563 22.71761 22.77411 22.77782 41.44775 41.53761 191.66366 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 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.013931 -0.405590 -0.213700 -0.619454 0.473436 0.489254 0.207968 -0.401542 -0.367642 -0.345070 -0.329125 -0.226817 -0.240990 -0.242154 -0.242799 -0.243148 -0.243122 0.262924 0.259570 0.277375 0.231972 0.147774 0.228355 0.227855 0.229276 0.226443 0.230609 0.230094 0.384318 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 S O O C C C C C C C C C C C C C C 0.161704 -0.021272 -0.213700 -0.619454 0.473436 0.489254 0.207968 -0.138618 -0.108072 -0.067695 -0.097154 0.001538 -0.013136 -0.012878 -0.016356 -0.012539 -0.013028 0.00000 1.35424885e-01 -5.81008895e-01 7.30261546e-01 2.01012627e+02 -4.77845660e+00 1.62765275e+02 -1.37281348e+01 -8.05736074e+00 1.33116154e+02 -10.0775 -4.7157 -0.0021 -0.0019 -0.0008 5.8202 27.4601 44.7893 69.6826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2048 44.7841 69.6684 75.7727 98.3491 136.3557 185.7839 212.9703 243.0152 248.2877 287.6028 293.8001 315.4006 353.2223 381.0735 401.1788 407.8449 491.2766 501.4420 548.0829 604.2421 612.4495 615.4927 620.9308 664.3074 698.1812 699.9748 709.8849 752.6038 765.3131 801.9293 849.0109 850.5057 861.2293 886.3280 926.3844 934.7511 963.5961 977.6404 988.2641 990.8656 992.1379 996.4189 1000.9860 1029.4068 1032.0476 1061.4105 1088.6551 1093.5141 1156.4474 1173.4671 1174.0977 1195.3316 1197.8389 1209.3750 1289.0082 1319.7797 1327.1502 1376.1925 1381.5475 1430.5890 1437.2657 1476.0212 1482.6379 1586.9122 1591.7854 1605.5614 1611.2398 1636.4284 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