Gaussian 09 GINC-KIMIK2064 CBGUSER 000296496 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.1441999999999 0 1 AuxInfo=1/0/N:13,8,9,11,12,10,7,6,3,4,5,2,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SOOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s1s7;s2s8;s2s9;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10801.inp" -scrdir="/scratch/" chk=000296496.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 000296496 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 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 3 4 5 10 11 12 28 7 8 9 10 13 14 11 15 16 12 17 18 19 20 21 22 23 24 25 26 27 1.6896 1.437 1.438 1.7355 1.4419 1.442 0.9655 1.4997 1.4978 1.5003 1.5462 1.5313 1.1289 1.5384 1.1094 1.112 1.538 1.1115 1.1111 1.1116 1.1194 1.1039 1.1042 1.1044 1.1041 1.0958 1.1021 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 3 4 4 5 11 1 7 7 8 6 6 6 10 10 13 6 6 6 11 11 15 6 6 6 12 12 17 1 1 1 7 7 19 2 2 2 8 8 21 2 2 2 9 9 23 7 7 7 25 25 26 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 10 5 10 10 12 28 8 9 9 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 105.648 105.9698 97.8225 119.3997 112.6646 112.4524 112.2831 117.1145 114.1914 111.6449 109.8022 107.3302 115.3314 105.8294 111.0486 108.1887 108.7894 108.1532 109.0099 112.8874 109.9 109.496 107.3766 108.2769 112.842 108.7984 109.757 109.6878 107.4473 111.8163 111.8158 111.5842 110.1481 108.257 102.8136 110.3765 102.4401 109.0629 112.2333 111.8544 110.4483 110.5794 109.0245 102.4303 111.741 112.2065 110.4462 112.8302 112.2292 111.5585 105.7923 107.2537 106.7658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 5 10 3 3 3 4 4 4 5 5 5 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 28 28 28 7 19 20 7 19 20 7 19 20 8 21 22 9 23 24 10 13 14 10 13 14 11 15 16 11 15 16 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 25 26 27 25 26 27 25 26 27 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 -57.4686 70.1511 -173.7263 176.4853 -59.4672 55.0686 65.8503 -170.1023 -55.5665 -72.5823 51.4651 166.001 -58.7973 -178.4854 64.466 58.4814 -64.7473 178.2275 -74.02 50.3112 170.6169 160.6815 -74.9873 45.3184 173.7506 54.2894 -64.9404 -59.9837 -179.4448 61.3254 -172.6674 65.6373 -53.5101 59.637 -62.0584 178.7943 -161.3134 73.709 -37.994 71.7931 -53.1845 -164.8875 -47.5287 -172.5063 75.7907 -61.5231 179.0678 59.2972 60.8411 -58.568 -178.3386 179.8025 60.3935 -59.3771 58.5833 172.1668 -63.0415 177.4814 -68.9351 55.8566 -64.8022 48.7813 173.5729 -57.8589 63.7813 -171.5383 65.7149 -172.6449 -47.9645 -176.4532 -54.813 69.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5826 LenP2D= 19276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.07D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00231 0.00377 0.00451 0.00567 0.00738 0.01113 0.01233 0.01645 0.03136 0.03933 0.04216 0.04373 0.04572 0.04843 0.04977 0.05049 0.05407 0.05465 0.05668 0.05769 0.06216 0.06301 0.06514 0.08107 0.08397 0.08627 0.08808 0.08998 0.09371 0.10808 0.11285 0.11605 0.11754 0.12032 0.13250 0.14915 0.15557 0.15726 0.15976 0.16017 0.16409 0.16632 0.17241 0.17865 0.19171 0.19303 0.22045 0.22596 0.23548 0.24653 0.27492 0.28577 0.29213 0.29791 0.30944 0.31521 0.31758 0.32039 0.32412 0.32460 0.32512 0.32572 0.32754 0.33210 0.33233 0.33246 0.33415 0.33466 0.34131 0.34230 0.35165 0.37207 0.38222 0.39430 0.54179 0.62928 1.01738 RFO step: Lambda=-8.28351515D-08. 1 2 3 0.00193415 0.00000212 0.00000000 0.00000174 0.00000092 0.00000092 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.54109 3.06218 3.06268 3.65892 2.78175 2.78125 1.88994 2.81012 2.80706 2.80832 2.91345 2.92644 2.09191 2.90813 2.08983 2.10769 2.90753 2.11117 2.08972 2.08134 2.07727 2.08323 2.09998 2.10000 2.08312 2.08677 2.08644 2.08733 1.91732 1.90617 1.62654 2.07449 1.92129 1.96549 1.91441 1.88169 2.03448 2.00420 1.94269 1.82454 2.02200 1.86121 1.99104 1.86885 1.88678 1.90824 1.91879 1.94992 1.90433 1.89781 1.88407 1.91359 1.94773 1.90517 1.90187 1.90738 1.88760 1.92507 1.79217 1.79896 2.00936 1.96356 1.95444 1.93661 1.84111 1.91704 1.93888 1.91277 1.91641 1.93950 1.91492 1.84259 1.91138 1.93914 1.91533 1.95795 1.93703 1.91686 1.88120 1.89246 1.87581 -1.29847 1.00558 3.01787 2.69966 -1.43355 0.59968 0.73629 2.88626 -1.36370 -1.62258 0.52739 2.56063 -1.03053 -3.13185 1.08707 1.02182 -1.09451 3.12594 -1.47441 0.73241 2.83284 2.49148 -1.58487 0.51555 2.94208 0.85188 -1.23952 -0.99627 -3.08646 1.10532 -2.93438 1.23994 -0.84550 0.98928 -1.11959 3.07815 -3.03124 1.23436 -1.03329 1.02598 -0.99160 3.02393 -1.06075 -3.07833 0.93720 -1.20997 2.96762 0.89595 0.91009 -1.19551 3.01600 2.98668 0.88109 -1.19059 1.01537 3.05765 -1.10474 3.11444 -1.12646 0.99433 -1.11779 0.92449 3.04529 -0.99911 1.11929 -3.04522 1.13729 -3.02749 -0.90882 -3.08663 -0.96823 1.15045 -0.00004 0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00006 -0.00004 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00015 0.00017 0.00011 0.00008 0.00005 0.00003 -0.00019 -0.00007 -0.00011 0.00007 -0.00008 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 0.00002 0.00000 0.00005 0.00021 0.00010 -0.00045 0.00012 0.00004 0.00007 0.00019 0.00037 0.00024 0.00001 0.00009 -0.00011 -0.00012 0.00014 -0.00001 -0.00006 -0.00008 0.00003 0.00013 -0.00004 0.00003 -0.00007 0.00001 -0.00009 -0.00004 0.00012 0.00007 -0.00012 0.00013 -0.00021 0.00009 0.00013 -0.00007 -0.00007 0.00008 -0.00003 0.00007 -0.00004 0.00000 -0.00008 0.00004 0.00013 -0.00011 0.00007 -0.00004 0.00015 -0.00028 0.00011 0.00003 0.00006 -0.00007 0.00119 0.00136 0.00159 0.00050 0.00062 0.00052 0.00050 0.00063 0.00052 0.00068 0.00080 0.00070 -0.00013 -0.00022 -0.00025 0.00015 0.00031 0.00027 0.00017 0.00009 0.00005 -0.00085 -0.00093 -0.00097 -0.00096 -0.00104 -0.00104 0.00008 0.00000 0.00000 0.00087 0.00096 0.00092 -0.00006 0.00002 -0.00001 0.00109 0.00095 0.00084 0.00105 0.00091 0.00079 0.00104 0.00089 0.00078 0.00032 0.00038 0.00056 0.00031 0.00037 0.00056 0.00041 0.00047 0.00065 -0.00011 -0.00001 0.00000 -0.00016 -0.00007 -0.00005 -0.00008 0.00002 0.00003 0.00006 -0.00002 -0.00010 0.00001 -0.00007 -0.00015 0.00014 0.00007 -0.00001 -0.00014 0.00005 0.00002 0.00006 -0.00001 -0.00004 -0.00002 -0.00014 -0.00008 -0.00010 0.00015 0.00008 0.00000 0.00005 0.00003 0.00000 0.00005 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00008 0.00001 -0.00004 -0.00003 0.00008 0.00012 -0.00011 -0.00014 0.00013 -0.00006 0.00007 0.00009 0.00016 0.00012 0.00004 -0.00001 0.00022 -0.00007 -0.00006 -0.00010 0.00010 0.00010 -0.00009 -0.00008 0.00002 -0.00005 0.00002 -0.00001 0.00013 -0.00004 -0.00004 -0.00004 0.00005 0.00021 0.00002 -0.00012 -0.00010 -0.00001 0.00004 -0.00014 0.00000 0.00002 0.00003 0.00005 -0.00002 0.00001 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0.00028 0.00053 0.00037 0.00005 0.00008 0.00011 -0.00019 0.00008 -0.00012 0.00004 0.00002 -0.00006 0.00005 -0.00002 -0.00002 -0.00005 0.00000 0.00003 -0.00008 0.00007 0.00003 -0.00006 0.00034 -0.00019 -0.00003 0.00003 -0.00008 -0.00003 -0.00006 -0.00003 0.00009 -0.00001 0.00005 -0.00009 0.00005 -0.00003 -0.00004 0.00009 0.00003 0.00008 -0.00015 0.00011 0.00003 0.00002 -0.00010 0.00248 0.00256 0.00299 -0.00040 -0.00027 -0.00030 -0.00039 -0.00025 -0.00028 -0.00004 0.00009 0.00006 -0.00014 -0.00020 -0.00020 0.00032 0.00040 0.00036 -0.00045 -0.00060 -0.00061 -0.00193 -0.00207 -0.00208 -0.00109 -0.00118 -0.00112 0.00041 0.00032 0.00038 0.00109 0.00122 0.00117 -0.00026 -0.00013 -0.00018 0.00171 0.00134 0.00145 0.00168 0.00131 0.00142 0.00189 0.00152 0.00163 0.00076 0.00077 0.00092 0.00075 0.00076 0.00090 0.00065 0.00066 0.00081 -0.00035 -0.00038 -0.00028 -0.00027 -0.00031 -0.00020 -0.00028 -0.00032 -0.00021 0.00000 -0.00003 0.00004 -0.00009 -0.00011 -0.00005 -0.00006 -0.00008 -0.00002 3.54104 3.06238 3.06288 3.65909 2.78182 2.78126 1.88996 2.80978 2.80691 2.80811 2.91367 2.92645 2.09190 2.90816 2.08983 2.10771 2.90757 2.11114 2.08971 2.08136 2.07730 2.08322 2.09998 2.10002 2.08311 2.08673 2.08647 2.08732 1.91729 1.90630 1.62687 2.07448 1.92069 1.96574 1.91439 1.88183 2.03476 2.00473 1.94306 1.82460 2.02208 1.86132 1.99085 1.86893 1.88667 1.90828 1.91881 1.94986 1.90438 1.89779 1.88405 1.91354 1.94773 1.90520 1.90179 1.90745 1.88763 1.92501 1.79251 1.79877 2.00934 1.96359 1.95436 1.93658 1.84105 1.91701 1.93897 1.91275 1.91645 1.93941 1.91497 1.84255 1.91134 1.93923 1.91535 1.95803 1.93688 1.91697 1.88123 1.89248 1.87571 -1.29599 1.00814 3.02086 2.69926 -1.43382 0.59938 0.73590 2.88600 -1.36398 -1.62262 0.52749 2.56069 -1.03067 -3.13205 1.08687 1.02214 -1.09411 3.12630 -1.47487 0.73182 2.83223 2.48956 -1.58694 0.51347 2.94099 0.85070 -1.24064 -0.99586 -3.08614 1.10570 -2.93329 1.24117 -0.84434 0.98901 -1.11972 3.07796 -3.02953 1.23570 -1.03185 1.02767 -0.99028 3.02535 -1.05887 -3.07682 0.93882 -1.20921 2.96839 0.89686 0.91084 -1.19475 3.01691 2.98733 0.88175 -1.18978 1.01503 3.05727 -1.10501 3.11417 -1.12677 0.99413 -1.11807 0.92418 3.04508 -0.99912 1.11926 -3.04518 1.13720 -3.02761 -0.90886 -3.08669 -0.96831 1.15043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.009605 0.001934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734305e-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 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 3 4 5 10 11 12 28 7 8 9 10 13 14 11 15 16 12 17 18 19 20 21 22 23 24 25 26 27 1.8739 1.6204 1.6207 1.9362 1.472 1.4718 1.0001 1.4871 1.4854 1.4861 1.5417 1.5486 1.107 1.5389 1.1059 1.1153 1.5386 1.1172 1.1058 1.1014 1.0992 1.1024 1.1113 1.1113 1.1023 1.1043 1.1041 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 3 4 4 5 11 1 7 7 8 6 6 6 10 10 13 6 6 6 11 11 15 6 6 6 12 12 17 1 1 1 7 7 19 2 2 2 8 8 21 2 2 2 9 9 23 7 7 7 25 25 26 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 10 5 10 10 12 28 8 9 9 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 109.8543 109.2152 93.1937 118.8594 110.0817 112.614 109.6877 107.8129 116.5672 114.8321 111.3081 104.5387 115.8518 106.6393 114.0781 107.0775 108.1048 109.3343 109.9388 111.7222 109.1101 108.7364 107.9493 109.6406 111.5969 109.1581 108.9693 109.2847 108.1516 110.2985 102.6838 103.0728 115.1281 112.5036 111.9809 110.9594 105.4877 109.8384 111.0899 109.5935 109.802 111.1254 109.7167 105.5724 109.5138 111.1043 109.7402 112.1824 110.9835 109.8279 107.7849 108.4298 107.476 -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 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 4 5 10 3 3 3 4 4 4 5 5 5 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 28 28 28 7 19 20 7 19 20 7 19 20 8 21 22 9 23 24 10 13 14 10 13 14 11 15 16 11 15 16 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 25 26 27 25 26 27 25 26 27 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 -74.397 57.6156 172.9112 154.6793 -82.1364 34.3592 42.186 165.3703 -78.1341 -92.9668 30.2175 146.7131 -59.0448 -179.4417 62.2847 58.546 -62.7108 179.1031 -84.4776 41.9643 162.3098 142.7516 -90.8065 29.539 168.5686 48.8094 -71.0192 -57.0819 -176.8411 63.3303 -168.1273 71.0436 -48.4437 56.6813 -64.1478 176.365 -173.6773 70.7238 -59.2033 58.7845 -56.8144 173.2585 -60.7767 -176.3755 53.6974 -69.3262 170.0322 51.3339 52.1441 -68.4975 172.8042 171.1241 50.4825 -68.2158 58.1765 175.1905 -63.2968 178.4443 -64.5416 56.9711 -64.0445 52.9695 174.4822 -57.2448 64.1307 -174.478 65.1618 -173.4626 -52.0713 -176.8509 -55.4754 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.1441999999999 AuxInfo=1/0/N:13,8,9,11,12,10,7,6,3,4,5,2,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SOOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s1s7;s2s8;s2s9;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823429 0.000000 1.689633 7.651368 0.000000 1.437028 7.238129 2.495943 0.000000 1.438016 7.471994 2.501946 2.482296 0.000000 3.996806 2.851804 4.995159 4.427800 4.715641 0.000000 2.719806 4.288997 4.013909 3.234693 3.295534 1.499728 0.000000 4.772148 2.447531 5.522820 5.525223 5.284814 1.497841 2.516696 0.000000 5.104200 2.450294 6.292703 5.258055 5.748085 1.500320 2.481942 2.452979 0.000000 1.735495 5.185298 2.581669 2.645565 2.643124 2.453888 1.546240 3.092110 3.785126 0.000000 6.082943 1.441868 6.681405 6.698685 6.744552 2.458884 3.834239 1.538417 2.870951 4.359791 0.000000 6.344198 1.442031 7.320489 6.489810 7.106792 2.462436 3.813722 2.870297 1.537970 4.867672 2.394838 0.000000 3.273186 4.852724 4.676597 4.012260 3.156688 2.561139 1.531348 3.005482 3.193037 2.537073 4.473665 4.597523 0.000000 2.807570 4.773210 4.263524 2.790605 3.504697 2.108830 1.128876 3.440615 2.562979 2.180581 4.567269 3.966788 2.175542 0.000000 4.387962 3.402878 4.856638 5.335763 4.889957 2.134694 2.723270 1.109425 3.414531 2.715989 2.181615 3.866211 3.219565 3.770047 0.000000 5.192754 2.745011 6.089288 6.025670 5.425328 2.185342 2.865361 1.112022 2.757011 3.661278 2.178353 3.307015 2.763029 3.804947 1.790059 0.000000 5.508799 2.759395 6.827843 5.757607 5.894428 2.186544 2.826550 2.762645 1.111465 4.289993 3.320235 2.180910 2.970619 2.974034 3.776830 2.601225 0.000000 4.992687 3.404218 6.269718 4.843212 5.726420 2.135398 2.668560 3.413718 1.111122 3.952021 3.862099 2.179763 3.524884 2.255336 4.249359 3.775855 1.791788 0.000000 2.383616 5.228521 2.787368 3.580860 2.898375 2.818748 2.193343 2.882664 4.264239 1.111650 4.188847 5.216582 2.736838 3.108709 2.174056 3.358105 4.658130 4.671636 0.000000 2.386278 5.015598 2.746167 2.928561 3.578459 2.504732 2.174489 3.199885 3.839781 1.119400 4.145507 4.650984 3.477573 2.603828 2.811637 4.037329 4.586048 3.958047 1.743783 0.000000 6.868296 1.995857 7.373889 7.614250 7.409159 3.438247 4.699183 2.206950 3.830451 5.145089 1.103940 3.282631 5.111617 5.529470 2.610084 2.479413 4.074930 4.876273 4.774266 4.999331 0.000000 6.091871 2.082835 6.491519 6.612025 6.946092 2.755201 4.128570 2.202420 3.308442 4.385293 1.104192 2.681105 5.058028 4.766251 2.520658 3.109555 4.022390 4.106332 4.287286 3.894917 1.813737 0.000000 6.368342 2.082668 7.178246 6.396529 7.317404 2.763204 4.113597 3.314511 2.200784 4.915181 2.682983 1.104425 5.176620 4.174063 4.121886 4.017093 3.109727 2.509751 5.337974 4.454641 3.639167 2.494480 0.000000 7.249748 1.995950 8.322738 7.305198 7.950992 3.440854 4.669013 3.826623 2.206316 5.853547 3.282546 1.104065 5.288250 4.692064 4.876229 4.054962 2.478004 2.613447 6.235531 5.691772 3.990489 3.639373 1.814008 0.000000 3.741045 4.825497 4.876541 4.742414 3.483303 2.881390 2.201783 2.751011 3.690939 2.826944 4.251754 4.895882 1.095762 3.115060 2.772347 2.296930 3.414969 4.269339 2.572813 3.757887 4.682075 4.927152 5.518580 5.630592 0.000000 2.904621 5.943602 4.397431 3.641475 2.401688 3.514501 2.199254 4.039173 4.147772 2.802860 5.533343 5.610460 1.102133 2.539794 4.091866 3.815608 3.928584 4.282422 3.061519 3.865622 6.165811 6.054638 6.132510 6.277507 1.752920 0.000000 4.224711 4.679273 5.711035 4.747197 4.086035 2.845983 2.186151 3.320586 2.936190 3.501225 4.618080 4.353447 1.095875 2.519990 3.830651 2.867840 2.375676 3.250771 3.766695 4.326704 5.237755 5.330499 5.097082 4.841454 1.764645 1.764212 0.000000 2.296529 8.593192 0.965489 2.776878 2.867106 5.905924 4.859728 6.481400 7.153618 3.497074 7.641015 8.210490 5.452234 4.989627 5.818695 7.026819 7.679035 7.049491 3.730199 3.648411 8.337820 7.428386 8.041077 9.194693 5.691469 5.035879 6.465459 0.000000 1.7004558 0.3090301 0.3036167 -14.01527 -9.96756 -9.95317 -9.94783 -9.94636 -9.93680 -9.93512 -9.89624 -7.95533 -5.97466 -5.97290 -5.97059 -1.12573 -0.99057 -0.96377 -0.95563 -0.86039 -0.77875 -0.71284 -0.69833 -0.63378 -0.61251 -0.60368 -0.55392 -0.53424 -0.51169 -0.47169 -0.46219 -0.45213 -0.43540 -0.43088 -0.42590 -0.40657 -0.40207 -0.38937 -0.38188 -0.37521 -0.36200 -0.34877 -0.33781 -0.33588 -0.32629 -0.31614 -0.30970 -0.29670 -0.28369 -0.27446 -0.26037 -0.25670 -0.21342 -0.18958 -0.03922 -0.00247 0.03931 0.05907 0.06325 0.06742 0.07686 0.08459 0.08963 0.09134 0.10107 0.10636 0.11708 0.11923 0.13700 0.14664 0.14878 0.15605 0.16102 0.17089 0.17922 0.18605 0.19282 0.19880 0.20328 0.20666 0.22100 0.23172 0.26132 0.26564 0.27792 0.30437 0.31569 0.32402 0.32834 0.33686 0.33956 0.35997 0.36981 0.37589 0.38312 0.39918 0.41351 0.43209 0.44982 0.45197 0.46704 0.48293 0.49585 0.53204 0.55564 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2.367082 3.727906 4.816104 4.544526 0.000000 2.433124 5.197427 2.565166 3.210454 3.734727 2.657477 2.209651 3.608112 3.748111 1.099242 4.458404 4.579608 3.551385 2.472132 3.409510 4.468556 4.585133 3.645036 1.824208 0.000000 6.997688 2.061268 7.636164 7.823221 7.439061 3.433366 4.694339 2.191903 3.859958 5.140712 1.102396 3.333289 5.110544 5.505666 2.550490 2.475235 4.118861 4.892643 4.800461 5.364813 0.000000 6.150483 2.124166 6.466033 6.948941 6.900788 2.741902 4.070939 2.179479 3.280276 4.218666 1.111261 2.676675 5.002351 4.743286 2.482889 3.092755 4.004600 4.061197 4.043153 4.105107 1.811132 0.000000 6.397482 2.122408 6.776608 6.636395 7.550907 2.753463 4.067750 3.291260 2.178184 4.624719 2.678359 1.111274 5.267065 4.154144 4.085694 4.000669 3.094924 2.474477 5.028860 4.247384 3.662331 2.465584 0.000000 7.343197 2.062124 8.060366 7.340646 8.412176 3.436762 4.675109 3.858508 2.191765 5.680705 3.334015 1.102341 5.521302 4.628367 4.897903 4.098603 2.474264 2.562102 6.149855 5.534976 4.112495 3.663921 1.810410 0.000000 3.573191 5.139461 5.125322 4.271548 3.453227 2.950084 2.215605 2.843739 4.010655 2.826999 4.371680 5.191947 1.104271 3.100428 2.621829 2.607852 3.907865 4.546779 2.697308 3.875399 4.786972 4.901891 5.668550 6.022390 0.000000 2.900428 6.074412 4.733774 2.963857 3.021219 3.505938 2.200403 4.068121 4.257125 2.932659 5.574074 5.711453 1.104095 2.454443 4.060569 3.924617 4.121747 4.379170 3.342160 3.891705 6.202290 6.012941 6.150652 6.407472 1.784166 0.000000 4.301931 4.748430 5.960554 4.364418 4.601331 2.783275 2.186018 3.119228 3.164969 3.532313 4.506310 4.534900 1.104568 2.552615 3.514185 2.641801 2.690162 3.585195 3.882259 4.377163 5.073695 5.195196 5.226490 5.111855 1.791845 1.780891 0.000000 2.378696 8.709411 1.000115 3.146847 3.008212 6.014840 4.981474 6.797966 7.107274 3.678415 7.831536 8.105129 5.623880 5.023691 6.270459 7.474759 7.767067 6.823692 3.914174 3.552313 8.591214 7.455231 7.756610 9.012328 5.800931 5.264877 6.659684 0.000000 1.5274934 0.2921776 0.2916984 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= 163 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5779 LenP2D= 18996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.10D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1027.78148458831 -1027.84005402776 -0.058569439452 -1028.19992184016 -0.359867812399 -1028.23331734533 -0.033395505179 -1028.31194913301 -0.078631787677 -1028.31496517646 -0.003016043449 -1028.31519070999 -0.000225533524 -1028.31529463183 -0.000103921841 -1028.31530697093 -0.000012339101 -1028.31532670612 -0.000019735193 -1028.31532655659 0.000000149531 -1028.31532698304 -0.000000426451 -1028.31532700879 -0.000000025755 -1028.31532704977 -0.000000040975 -1028.31532705138 -0.000000001608 -1028.31532705149 -0.000000000109 -1028.31532705150 -0.000000000017 -1028.31532705150 0.000000000006 -1028.31532705 18 1.025999140917e+03 -4.474532205320e+03 1.392957652431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.20219414e-01 -1.31295218e-01 -4.07586928e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.054781582 0.000744992 -0.108693008 0.016731845 -0.008570786 0.003237173 0.014338415 0.000878726 -0.061629823 -0.027950594 0.167317323 0.105579121 -0.073714692 -0.169157484 0.070533826 -0.000442020 -0.004626274 0.007851192 0.000218902 0.010830139 0.005479960 -0.004285690 0.005173043 -0.006360829 -0.003462836 0.009757697 -0.003347620 0.075047359 -0.000422172 -0.032158781 0.001678582 -0.009199342 -0.004108994 0.003462922 0.000544386 0.010391038 -0.004343195 -0.007638029 0.008944479 0.003104772 -0.007126383 -0.008227907 0.002437841 0.000612834 0.000402709 0.001914700 0.000131028 0.001852597 0.001372997 -0.002901326 -0.000326773 0.000872606 -0.001532429 -0.002360165 -0.011768184 -0.000137623 0.006871851 -0.011316583 -0.001325638 0.010287711 -0.005520523 -0.000634034 -0.005040166 -0.004715425 0.001538044 -0.004340801 -0.004165351 0.004816547 0.000830106 -0.004655391 0.005232206 0.002944185 0.002013798 -0.002785727 -0.005602950 -0.001633316 0.002016588 0.000041890 0.004179667 0.001003102 0.004255922 -0.024182188 0.005460593 0.002694058 0.169157484 0.035707606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.40109876619 -1028.40114297233 -0.000044206140 -1028.40113861099 0.000004361342 -1028.40114347658 -0.000004865585 -1028.40114357119 -0.000000094618 -1028.40114362694 -0.000000055743 -1028.40114362974 -0.000000002807 -1028.40114362986 -0.000000000118 -1028.40114362997 -0.000000000111 -1028.40114363000 -0.000000000027 -1028.40114363 10 1.024438320301e+03 -4.400601696714e+03 1.357453964580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.313826 -18.804271 -18.785365 -18.785247 -18.770555 -14.019945 -9.968645 -9.968301 -9.952162 -9.951713 -9.941323 -9.941049 -9.904126 -7.904655 -5.924321 -5.923647 -5.921349 -1.000225 -0.944843 -0.919514 -0.898344 -0.865723 -0.753802 -0.714965 -0.685797 -0.639457 -0.608857 -0.603750 -0.552366 -0.514820 -0.489924 -0.476022 -0.448726 -0.445326 -0.435318 -0.431463 -0.428638 -0.406580 -0.404537 -0.388872 -0.379541 -0.372442 -0.365917 -0.353388 -0.341037 -0.337428 -0.330748 -0.315262 -0.286902 -0.277153 -0.269942 -0.261084 -0.258936 -0.247715 -0.217531 -0.191036 -0.124894 -0.067298 -0.016719 0.010146 0.040075 0.043685 0.066712 0.072694 0.082544 0.086048 0.092853 0.105247 0.111467 0.116449 0.128669 0.140791 0.144584 0.148728 0.155429 0.164707 0.169563 0.175428 0.185380 0.189402 0.194696 0.195649 0.209030 0.218567 0.248078 0.253169 0.268983 0.285403 0.304608 0.311345 0.324098 0.332404 0.335505 0.357454 0.361756 0.367334 0.382739 0.387145 0.412040 0.433471 0.436383 0.449904 0.453798 0.477339 0.494627 0.506401 0.554787 0.592333 0.600436 0.610240 0.625761 0.632554 0.705418 0.714921 0.722049 0.743466 0.755483 0.772136 0.799088 0.821451 0.823364 0.846932 0.870775 0.882781 0.890609 0.925502 0.936750 0.941241 0.962255 0.979538 0.990669 1.013067 1.038776 1.067454 1.090844 1.099353 1.112376 1.118883 1.141501 1.150507 1.167500 1.186905 1.204926 1.267768 1.307869 1.324976 1.357995 1.467795 1.483706 1.593288 1.695429 5.048080 5.061595 5.078679 7.230440 22.425306 22.508676 22.533594 22.581899 22.605764 22.616252 22.645909 31.509422 41.354160 41.395783 41.438187 41.511398 191.445828 121.098321 29.119488 29.118728 29.118725 29.118284 22.049349 15.954048 15.959397 15.958331 15.958442 15.957632 15.957513 15.956232 18.407273 17.470240 17.475089 17.477199 2.585695 2.380324 2.770017 2.876139 1.807709 1.647015 1.496828 1.894468 1.585123 2.267742 1.588088 1.678604 1.341298 1.667700 1.533617 1.503644 1.663863 1.340669 1.272986 1.585598 1.549779 1.694790 1.378260 1.516522 2.126529 1.219185 1.340635 1.296287 1.318335 1.188855 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57.410572 57.378631 57.393848 57.382467 57.388917 80.071713 105.861064 105.856850 105.854427 105.847448 495.211898 1.024438320301D+03 PT2462.300S 2018-04-22T13:58:33.000+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 S O O O O N C C C C C C C H H H H H H H H H H H H H H H 1.193459 -0.231180 -0.624942 -0.545459 -0.543409 -0.119882 -0.019248 -0.338771 -0.354600 -0.673601 -0.333082 -0.321090 -0.730223 0.245462 0.202730 0.211935 0.201679 0.215736 0.280201 0.320229 0.217663 0.197009 0.199248 0.216958 0.227107 0.273406 0.233225 0.399442 0.00000 -14.01994 -9.96865 -9.96830 -9.95216 -9.95171 -9.94132 -9.94105 -9.90413 -7.90465 -5.92432 -5.92365 -5.92135 -1.00023 -0.94484 -0.91951 -0.89834 -0.86572 -0.75380 -0.71497 -0.68580 -0.63946 -0.60886 -0.60375 -0.55237 -0.51482 -0.48992 -0.47602 -0.44873 -0.44533 -0.43532 -0.43146 -0.42864 -0.40658 -0.40454 -0.38887 -0.37954 -0.37244 -0.36592 -0.35339 -0.34104 -0.33743 -0.33075 -0.31526 -0.28690 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74112 1.22726 0.97865 1.00492 1.17256 0.54166 1.79864 1.79532 1.79502 0.20956 0.20891 0.20942 0.71302 0.68043 0.67055 0.51641 0.33086 0.37978 1.13243 0.85934 0.95059 0.90192 1.14599 1.11957 1.13437 0.38724 0.30056 0.31143 1.13264 0.85923 0.96261 0.95969 1.05027 1.18861 1.10196 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0.51018 0.26494 0.50692 0.23693 0.50938 0.26361 0.47460 0.14733 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 S O O O O N C C C C C C C H H H H H H H H H H H H H H H 1.025926 -0.243450 -0.574985 -0.522411 -0.515835 -0.115462 -0.017694 -0.334578 -0.356502 -0.620567 -0.324192 -0.309876 -0.703928 0.247160 0.208054 0.216403 0.201769 0.218767 0.287985 0.318153 0.220182 0.194371 0.194717 0.219884 0.224879 0.256151 0.227012 0.378066 0.00000 9.13903124e-01 1.90901843e-01 -3.08033176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3229 0.4852 -0.7829 2.4989 -105.8567 -87.7619 -85.1363 -4.0436 5.9033 0.2892 -12.9384 5.1564 7.7820 -4.0436 5.9033 0.2892 -10.5886 2.5606 33.3783 44.6612 36.5875 -23.5774 32.5558 -4.3234 13.9889 21.8319 -4037.0114 -529.7618 -561.0686 -173.5124 57.3474 -25.7736 4.4450 -130.1148 6.9453 -740.6069 -687.8440 -178.3804 -39.5902 -48.8914 -5.6507 0 -1028.4011436 7.988E-9 2.691E-5 -9.6193785,3.8336482,5.7857304,-3.006348,4.3889674,0.2150071 C01 [X(C7H15N1O4S1)] 0.9139031 0.1909018 -0.3080332 @ -0.000017986 0.000036891 -0.000124439 0.000022339 0.000005239 0.000015734 0.000010197 -0.000076436 0.000013454 0.000008935 -0.000001999 0.000039240 -0.000007274 -0.000039254 0.000007545 -0.000014531 -0.000047746 0.000081110 0.000089757 0.000039787 0.000006337 -0.000028921 0.000048626 0.000007895 -0.000045737 -0.000000834 -0.000043261 -0.000028104 0.000000964 -0.000006030 -0.000002795 -0.000003536 -0.000007269 0.000004693 0.000013386 -0.000002384 0.000012660 -0.000032797 -0.000020329 -0.000007906 -0.000016344 0.000003905 0.000010018 -0.000004469 0.000002258 0.000000669 0.000000434 0.000013687 0.000000092 0.000011973 -0.000002525 -0.000003796 0.000007952 -0.000003920 0.000027933 -0.000011757 0.000003460 0.000001733 -0.000007516 -0.000021053 0.000008296 0.000004880 0.000014765 0.000000942 0.000003511 0.000000140 -0.000009006 0.000011725 -0.000006242 -0.000004537 0.000009142 -0.000004323 0.000005822 0.000007252 0.000016531 -0.000004646 0.000014151 0.000008902 -0.000010484 0.000005572 0.000009936 -0.000018363 0.000021204 -0.000003122 194.1441999999999 AuxInfo=1/0/N:13,8,9,11,12,10,7,6,3,4,5,2,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SOOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s1s7;s2s8;s2s9;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000296496 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1441999999999 0 1 AuxInfo=1/0/N:13,8,9,11,12,10,7,6,3,4,5,2,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SOOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s1s7;s2s8;s2s9;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11571.inp" -scrdir="/scratch/" chk=000296496-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 000296496 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 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000091 0.099957 0.030487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.135856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.3083014074 168 384 168 56 56 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 28 28 28 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 0 194.1441999999999 AuxInfo=1/0/N:13,8,9,11,12,10,7,6,3,4,5,2,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SOOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s1s7;s2s8;s2s9;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.014746 0.000000 1.873864 7.725841 0.000000 1.620436 7.441453 2.863518 0.000000 1.620701 7.803716 2.852557 2.790638 0.000000 4.154158 2.891695 5.072893 4.584138 5.047022 0.000000 2.863043 4.344189 4.137057 3.211125 3.758659 1.487051 0.000000 4.959442 2.481089 5.865061 5.683753 5.481035 1.485435 2.528577 0.000000 5.243759 2.483080 6.185461 5.281632 6.261665 1.486096 2.505183 2.453433 0.000000 1.936216 5.157118 2.768495 2.920503 2.964605 2.395686 1.541730 3.170856 3.673061 0.000000 6.233948 1.472037 6.854866 6.951500 6.866736 2.467477 3.839202 1.538915 2.875135 4.331143 0.000000 6.464426 1.471774 7.134687 6.638700 7.497595 2.472417 3.828030 2.877310 1.538599 4.711169 2.406818 0.000000 3.275791 5.017159 4.934624 3.589720 3.549062 2.572510 1.548608 2.990640 3.402677 2.592925 4.497550 4.776340 0.000000 2.997532 4.784042 4.240915 2.776015 4.157751 2.092721 1.106988 3.415855 2.520055 2.145865 4.559094 3.950095 2.165424 0.000000 4.578448 3.427272 5.371437 5.584408 4.893887 2.133050 2.723514 1.105891 3.412379 2.868047 2.169236 3.866304 3.081058 3.770332 0.000000 5.436179 2.758406 6.593137 6.048138 5.767127 2.162605 2.918334 1.115340 2.765455 3.853363 2.171386 3.312916 2.829397 3.759811 1.796444 0.000000 5.704143 2.774527 6.890703 5.635262 6.550070 2.163043 2.889468 2.771257 1.117181 4.296421 3.326227 2.175517 3.279201 2.901079 3.787270 2.615868 0.000000 5.085073 3.429496 5.945889 4.843517 6.299370 2.123669 2.675891 3.405579 1.105830 3.750839 3.856411 2.171171 3.744600 2.229505 4.238260 3.781216 1.800194 0.000000 2.428682 5.256802 3.051969 3.756679 2.908877 2.792138 2.243246 3.035998 4.240659 1.101398 4.173806 5.107223 2.902774 3.109690 2.367082 3.727906 4.816103 4.544527 0.000000 2.433125 5.197426 2.565166 3.210454 3.734727 2.657477 2.209651 3.608112 3.748111 1.099242 4.458404 4.579608 3.551385 2.472133 3.409510 4.468556 4.585133 3.645036 1.824208 0.000000 6.997688 2.061268 7.636163 7.823221 7.439060 3.433366 4.694338 2.191903 3.859957 5.140711 1.102395 3.333288 5.110543 5.505665 2.550489 2.475235 4.118861 4.892643 4.800460 5.364812 0.000000 6.150484 2.124166 6.466033 6.948942 6.900788 2.741902 4.070939 2.179479 3.280276 4.218666 1.111261 2.676674 5.002351 4.743285 2.482888 3.092754 4.004600 4.061197 4.043154 4.105107 1.811131 0.000000 6.397482 2.122408 6.776608 6.636396 7.550907 2.753464 4.067749 3.291260 2.178183 4.624718 2.678359 1.111273 5.267065 4.154143 4.085694 4.000669 3.094924 2.474477 5.028860 4.247384 3.662331 2.465584 0.000000 7.343197 2.062124 8.060365 7.340646 8.412175 3.436762 4.675108 3.858507 2.191765 5.680704 3.334015 1.102341 5.521302 4.628366 4.897902 4.098602 2.474264 2.562102 6.149855 5.534975 4.112495 3.663921 1.810410 0.000000 3.573191 5.139461 5.125321 4.271548 3.453228 2.950084 2.215605 2.843739 4.010655 2.826998 4.371680 5.191946 1.104271 3.100428 2.621829 2.607851 3.907864 4.546779 2.697308 3.875398 4.786971 4.901891 5.668549 6.022389 0.000000 2.900428 6.074412 4.733773 2.963858 3.021219 3.505937 2.200403 4.068121 4.257125 2.932659 5.574075 5.711452 1.104095 2.454443 4.060569 3.924617 4.121746 4.379170 3.342160 3.891706 6.202290 6.012941 6.150652 6.407472 1.784166 0.000000 4.301932 4.748430 5.960554 4.364419 4.601332 2.783274 2.186018 3.119227 3.164969 3.532313 4.506310 4.534900 1.104568 2.552615 3.514185 2.641801 2.690161 3.585195 3.882260 4.377163 5.073694 5.195195 5.226490 5.111854 1.791846 1.780892 0.000000 2.378696 8.709411 1.000115 3.146847 3.008212 6.014840 4.981474 6.797966 7.107274 3.678416 7.831536 8.105129 5.623880 5.023691 6.270459 7.474759 7.767067 6.823691 3.914174 3.552313 8.591214 7.455232 7.756610 9.012327 5.800931 5.264877 6.659684 0.000000 C7H15NO4S 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 0 194.1441999999999 AuxInfo=1/0/N:13,8,9,11,12,10,7,6,3,4,5,2,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SOOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s1s7;s2s8;s2s9;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5274936 0.2921776 0.2916984 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= 6328 NPrTT= 31193 LenC2= 5779 LenP2D= 18996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.10D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1027.81445600115 -1027.98339681788 -0.168940816723 -1027.81361463870 0.169782179172 -1027.38907204552 0.424542593187 -1027.38901695772 0.000055087800 -1025.92527977242 1.463737185294 -1027.35040637162 -1.425126599195 -1025.01410157800 2.336304793617 -1028.22173952634 -3.207637948338 -1028.33026279396 -0.108523267620 -1028.39093131286 -0.060668518901 -1028.39904167502 -0.008110362156 -1028.40071645968 -0.001674784667 -1028.40103427425 -0.000317814571 -1028.40107376509 -0.000039490838 -1028.40107806672 -0.000004301626 -1028.40107849058 -0.000000423858 -1028.40107857599 -0.000000085412 -1028.40107857990 -0.000000003907 -1028.40107858037 -0.000000000474 -1028.40107858045 -0.000000000082 -1028.40107858045 0.000000000000 -1028.40107858 22 1.024438663391e+03 -4.400602084965e+03 1.357454041586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.21D-15 1.15D-09 XBig12= 3.21D+02 1.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.21D-15 1.15D-09 XBig12= 2.28D+02 3.69D+00. 84 vectors produced by pass 2 Test12= 7.21D-15 1.15D-09 XBig12= 6.46D-01 1.49D-01. 84 vectors produced by pass 3 Test12= 7.21D-15 1.15D-09 XBig12= 2.40D-04 2.58D-03. 52 vectors produced by pass 4 Test12= 7.21D-15 1.15D-09 XBig12= 2.49D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 7.21D-15 1.15D-09 XBig12= 1.15D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 7.21D-15 1.15D-09 XBig12= 3.17D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.866 -3.977 107.740 -3.294 1.184 110.655 255.935 -3.673 228.787 -15.790 5.645 254.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1219.900S 2018-04-22T14:03:45.000+02:00 -88.31383 -18.80427 -18.78537 -18.78525 -18.77054 -14.01993 -9.96864 -9.96830 -9.95216 -9.95170 -9.94131 -9.94104 -9.90412 -7.90466 -5.92432 -5.92365 -5.92135 -1.00023 -0.94484 -0.91952 -0.89835 -0.86572 -0.75380 -0.71496 -0.68580 -0.63946 -0.60886 -0.60374 -0.55237 -0.51482 -0.48992 -0.47602 -0.44872 -0.44533 -0.43532 -0.43146 -0.42863 -0.40658 -0.40454 -0.38887 -0.37954 -0.37244 -0.36592 -0.35339 -0.34104 -0.33743 -0.33075 -0.31526 -0.28690 -0.27715 -0.26994 -0.26109 -0.25894 -0.24772 -0.21753 -0.19104 -0.12490 -0.06729 -0.01672 0.01015 0.04008 0.04369 0.06672 0.07269 0.08254 0.08605 0.09286 0.10525 0.11148 0.11645 0.12866 0.14080 0.14459 0.14873 0.15543 0.16471 0.16956 0.17543 0.18538 0.18940 0.19470 0.19565 0.20903 0.21857 0.24809 0.25317 0.26898 0.28541 0.30462 0.31135 0.32411 0.33242 0.33552 0.35744 0.36177 0.36733 0.38275 0.38714 0.41204 0.43348 0.43638 0.44992 0.45381 0.47735 0.49466 0.50641 0.55480 0.59234 0.60043 0.61026 0.62577 0.63257 0.70543 0.71492 0.72205 0.74349 0.75550 0.77214 0.79909 0.82147 0.82337 0.84695 0.87079 0.88278 0.89063 0.92551 0.93675 0.94123 0.96225 0.97959 0.99067 1.01307 1.03876 1.06746 1.09085 1.09936 1.11238 1.11888 1.14150 1.15050 1.16750 1.18692 1.20492 1.26775 1.30788 1.32498 1.35799 1.46781 1.48369 1.59330 1.69543 5.04810 5.06159 5.07868 7.23044 22.42531 22.50868 22.53360 22.58190 22.60577 22.61625 22.64591 31.50943 41.35416 41.39578 41.43818 41.51141 191.44583 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 S O O O O N C C C C C C C H H H H H H H H H H H H H H H 1.025998 -0.243454 -0.575005 -0.522426 -0.515855 -0.115430 -0.017573 -0.334393 -0.356479 -0.620674 -0.324192 -0.309891 -0.704006 0.247166 0.208008 0.216356 0.201727 0.218746 0.287983 0.318156 0.220177 0.194352 0.194708 0.219906 0.224867 0.256141 0.227019 0.378068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O N C C C C C C C 1.025998 -0.243454 -0.196937 -0.522426 -0.515855 -0.115430 0.229592 0.089972 0.063995 -0.014535 0.090337 0.104723 0.004021 0.00000 -8.87118310e-01 -4.21135628e-01 -4.46899021e-02 1.63866157e+02 -3.97687884e+00 1.07740437e+02 -3.29446461e+00 1.18433622e+00 1.10655026e+02 -27.1477 -8.4424 -4.1865 -0.0009 0.0004 0.0014 24.4137 36.7803 53.1987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4272 36.6627 53.1200 69.8756 124.9263 167.8659 169.6686 198.6813 212.1824 226.3797 242.6843 247.6890 281.3230 298.0930 311.8386 338.2986 372.5639 409.4591 451.0615 470.0968 489.7044 533.6932 575.4695 611.1279 728.9734 800.1325 834.4880 836.6286 842.7011 873.1898 902.7471 942.7701 963.1795 1021.4979 1025.4925 1038.2444 1050.8489 1058.9145 1081.2812 1095.1063 1125.0366 1129.7714 1160.2115 1189.8135 1196.3817 1230.9704 1248.4232 1273.8801 1295.3680 1320.5203 1340.6764 1342.0733 1356.2853 1370.4568 1376.8490 1392.9290 1409.4810 1443.5920 1448.4573 1451.0118 1457.5735 1469.9274 1482.0690 2888.9816 2904.4622 2957.7241 2961.2417 2991.4014 3016.1182 3035.1014 3038.5077 3061.5074 3084.2702 3087.3295 3089.0663 3092.2202 3164.1763 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