Gaussian 09 GINC-KIMIK2022 CBGUSER 000299071 EM64L-G09RevD.01 20-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 226.18759999999986 0 1 AuxInfo=1/0/N:16,13,14,12,11,9,8,15,7,6,10,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s6;s7;s1s2s5;s8;s9s11;s5;s5;s3s4;s15;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27836.inp" -scrdir="/scratch/" chk=000299071.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 000299071 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 11 11 12 13 13 13 14 14 14 15 16 16 16 10 6 10 7 15 15 10 13 14 7 8 9 11 17 12 18 12 19 20 21 22 23 24 25 26 16 27 28 29 1.6591 1.4058 1.3812 1.3944 1.395 1.2019 1.3533 1.4796 1.4812 1.4066 1.3979 1.4008 1.3977 1.091 1.3969 1.0887 1.4006 1.0897 1.09 1.1016 1.1029 1.1162 1.1001 1.1077 1.1085 1.4881 1.1041 1.1019 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 10 13 2 2 7 3 3 6 6 6 11 7 7 12 1 1 2 8 8 12 9 9 11 5 5 5 21 21 22 5 5 5 24 24 25 3 3 4 15 15 15 27 27 28 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 15 13 14 14 7 8 8 6 9 9 11 17 17 12 18 18 2 5 5 12 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 16 16 27 28 29 28 29 29 117.6589 122.2888 122.6454 119.4757 117.8641 117.2635 121.5179 120.8879 124.5332 115.1536 120.1503 118.636 120.1906 121.1694 118.8875 119.5632 121.5412 123.015 126.4185 110.5585 120.6767 119.4693 119.8536 120.7507 119.4657 119.7836 110.7846 110.7657 111.0041 109.1672 107.4883 107.5105 110.9099 110.6314 110.8131 108.7752 108.4823 107.1138 123.3084 106.6143 130.0706 112.4996 110.6821 110.8926 107.1235 107.8669 107.562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 15 15 7 7 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 2 2 8 8 2 2 7 7 3 3 6 6 6 6 17 17 7 7 18 18 8 8 19 19 3 3 3 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 6 6 10 10 7 7 15 15 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 7 8 1 5 6 9 4 16 1 2 1 2 21 22 23 21 22 23 24 25 26 24 25 26 3 9 3 9 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 9 20 9 20 27 28 29 27 28 29 -120.8095 65.7398 3.1402 -177.8292 -46.7066 137.946 -4.425 176.436 179.964 0.9742 -1.4657 179.5444 -128.9248 109.7767 -9.5818 52.4832 -68.8154 171.8261 -176.1081 63.0945 -55.5586 2.5301 -118.2673 123.0796 12.3528 -172.5181 -174.1528 0.9763 173.0461 -7.6737 -0.1689 179.1112 174.2895 -4.6884 -1.2784 179.7437 -0.3137 179.4351 -179.5865 0.1623 0.8046 -179.1601 179.7615 -0.2032 -0.0074 179.9572 -179.7552 0.2094 5.7099 -114.0925 126.6114 -173.3497 66.8478 -52.4482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 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= 8001 NPrTT= 40277 LenC2= 7328 LenP2D= 23858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.22D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00131 0.00167 0.00643 0.00954 0.01159 0.01703 0.01989 0.02042 0.02079 0.02102 0.02109 0.02111 0.02113 0.02130 0.02140 0.02302 0.03356 0.04366 0.06256 0.07293 0.07363 0.07410 0.07457 0.07473 0.07540 0.15352 0.15685 0.15788 0.15940 0.15990 0.16002 0.16008 0.16032 0.16049 0.16086 0.16123 0.16493 0.16582 0.21214 0.22067 0.22687 0.24208 0.24588 0.24841 0.24976 0.25179 0.25686 0.25829 0.26618 0.31785 0.32339 0.32766 0.32841 0.33249 0.33270 0.33459 0.33507 0.33530 0.33686 0.34173 0.34609 0.34728 0.34833 0.34926 0.34957 0.35789 0.38126 0.39134 0.42038 0.42988 0.44490 0.45168 0.45865 0.46137 0.46307 0.47780 0.49782 0.54604 0.58335 0.92544 RFO step: Lambda=-8.92839868D-08. 1 2 0.00116092 0.00000082 0.00000068 0.00000030 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 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 3.22363 2.66951 2.67849 2.69520 2.68818 2.34950 2.58715 2.79821 2.78928 2.67316 2.66357 2.65990 2.66736 2.06512 2.66793 2.06770 2.67299 2.06879 2.06859 2.09093 2.08974 2.07394 2.08233 2.08640 2.08739 2.85550 2.08385 2.08723 2.07749 2.14453 2.09295 2.16450 2.06960 2.04908 2.03913 2.14515 2.09576 2.11616 2.06296 2.10136 2.08611 2.08575 2.11124 2.08836 2.07248 2.12233 2.18205 2.19128 1.90911 2.10134 2.08405 2.09779 2.09331 2.08988 2.09999 1.92051 1.91459 1.92261 1.89575 1.90311 1.90697 1.89447 1.93017 1.93216 1.91643 1.91525 1.87544 2.15865 1.89967 2.22486 1.92657 1.91224 1.91667 1.87095 1.92359 1.91329 -2.34870 0.87800 0.29110 -2.89024 -1.12342 2.09698 -0.10303 3.04380 -3.12087 0.06073 0.02004 -3.08154 -2.06011 2.13844 0.03865 1.08215 -1.00249 -3.10227 3.09474 0.99136 -1.08529 -0.04748 -2.15087 2.05567 0.14829 -3.07382 -3.07586 -0.01479 3.06987 -0.08568 0.01604 -3.13952 3.06624 -0.06984 0.00276 -3.13332 -0.00546 3.13497 -3.13289 0.00755 0.00783 -3.13718 -3.13944 -0.00126 -0.00650 3.13853 3.13626 -0.00189 0.87184 -1.18461 2.99619 -2.26427 1.96247 -0.13991 -0.00005 0.00006 0.00016 -0.00001 -0.00005 -0.00002 -0.00005 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00012 -0.00002 -0.00018 0.00010 -0.00009 0.00004 0.00004 -0.00003 0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00005 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00002 -0.00022 -0.00001 0.00000 0.00002 -0.00002 0.00008 -0.00010 0.00002 -0.00008 0.00007 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00009 -0.00005 -0.00001 0.00006 -0.00005 0.00003 0.00001 -0.00004 0.00004 -0.00011 0.00002 -0.00001 -0.00001 0.00007 0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00014 -0.00015 0.00010 -0.00011 0.00000 -0.00010 0.00022 -0.00012 -0.00017 -0.00034 0.00080 0.00079 0.00035 0.00033 -0.00085 -0.00095 -0.00069 -0.00067 0.00023 0.00025 0.00188 0.00194 0.00191 0.00097 0.00102 0.00099 -0.00049 -0.00052 -0.00051 0.00038 0.00035 0.00035 -0.00016 -0.00014 0.00000 0.00003 0.00017 0.00014 -0.00002 -0.00004 0.00003 -0.00005 0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00006 0.00001 0.00002 0.00009 0.00007 0.00000 0.00007 0.00000 -0.00120 -0.00107 -0.00086 -0.00130 -0.00117 -0.00096 -0.00014 0.00012 0.00028 -0.00005 -0.00008 -0.00008 -0.00002 -0.00002 -0.00002 -0.00007 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00020 0.00026 0.00009 0.00002 -0.00010 -0.00010 0.00005 0.00003 0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00008 0.00009 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00005 0.00004 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00014 0.00010 0.00002 0.00008 -0.00005 -0.00012 0.00001 0.00007 0.00054 0.00082 0.00056 0.00044 0.00004 0.00009 0.00028 0.00021 -0.00034 -0.00023 0.00002 0.00014 0.00081 0.00075 0.00072 0.00045 0.00039 0.00036 -0.00085 -0.00088 -0.00087 -0.00052 -0.00055 -0.00053 0.00030 0.00024 0.00003 -0.00003 -0.00026 -0.00018 0.00003 0.00011 -0.00011 0.00000 -0.00006 0.00005 0.00006 0.00000 -0.00002 -0.00008 0.00015 -0.00005 0.00003 -0.00017 -0.00016 0.00005 -0.00010 0.00011 0.00108 0.00117 0.00107 0.00100 0.00110 0.00099 -0.00016 0.00017 0.00040 -0.00007 -0.00026 0.00003 -0.00011 0.00002 0.00002 -0.00010 0.00002 0.00002 -0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00006 -0.00004 -0.00042 0.00024 0.00009 0.00004 -0.00013 -0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00002 -0.00012 0.00018 -0.00006 -0.00003 0.00009 -0.00006 0.00004 0.00000 -0.00004 0.00003 -0.00009 -0.00002 0.00003 -0.00006 0.00011 0.00004 -0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00001 -0.00004 0.00011 -0.00003 -0.00005 -0.00022 0.00024 -0.00005 0.00038 0.00048 0.00136 0.00123 0.00039 0.00042 -0.00057 -0.00074 -0.00104 -0.00090 0.00025 0.00039 0.00269 0.00269 0.00262 0.00142 0.00141 0.00135 -0.00134 -0.00140 -0.00138 -0.00014 -0.00020 -0.00018 0.00014 0.00010 0.00003 0.00000 -0.00010 -0.00004 0.00001 0.00007 -0.00009 -0.00004 -0.00005 -0.00001 0.00003 -0.00003 -0.00002 -0.00009 0.00010 -0.00004 0.00005 -0.00008 -0.00009 0.00005 -0.00002 0.00011 -0.00012 0.00010 0.00021 -0.00030 -0.00008 0.00004 3.22347 2.66968 2.67889 2.69513 2.68793 2.34953 2.58704 2.79823 2.78931 2.67306 2.66359 2.65992 2.66733 2.06511 2.66789 2.06769 2.67301 2.06878 2.06859 2.09096 2.08970 2.07393 2.08233 2.08640 2.08740 2.85546 2.08385 2.08729 2.07745 2.14411 2.09319 2.16459 2.06964 2.04895 2.03912 2.14510 2.09582 2.11615 2.06298 2.10135 2.08609 2.08574 2.11127 2.08832 2.07253 2.12232 2.18192 2.19145 1.90906 2.10131 2.08415 2.09773 2.09335 2.08988 2.09995 1.92054 1.91450 1.92258 1.89578 1.90305 1.90708 1.89451 1.93015 1.93215 1.91647 1.91520 1.87545 2.15870 1.89966 2.22482 1.92668 1.91221 1.91662 1.87072 1.92383 1.91324 -2.34832 0.87848 0.29246 -2.88901 -1.12303 2.09740 -0.10359 3.04306 -3.12191 0.05983 0.02029 -3.08115 -2.05743 2.14113 0.04128 1.08356 -1.00107 -3.10092 3.09340 0.98995 -1.08667 -0.04762 -2.15107 2.05549 0.14843 -3.07372 -3.07582 -0.01479 3.06977 -0.08573 0.01605 -3.13945 3.06615 -0.06988 0.00270 -3.13333 -0.00543 3.13494 -3.13291 0.00746 0.00793 -3.13722 -3.13938 -0.00135 -0.00659 3.13858 3.13623 -0.00178 0.87172 -1.18451 2.99641 -2.26456 1.96240 -0.13987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000020 0.005294 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407814e-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 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 11 11 12 13 13 13 14 14 14 15 16 16 16 10 6 10 7 15 15 10 13 14 7 8 9 11 17 12 18 12 19 20 21 22 23 24 25 26 16 27 28 29 1.7059 1.4126 1.4174 1.4262 1.4225 1.2433 1.3691 1.4808 1.476 1.4146 1.4095 1.4076 1.4115 1.0928 1.4118 1.0942 1.4145 1.0948 1.0946 1.1065 1.1058 1.0975 1.1019 1.1041 1.1046 1.5111 1.1027 1.1045 1.0994 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 6 7 10 10 13 2 2 7 3 3 6 6 6 11 7 7 12 1 1 2 8 8 12 9 9 11 5 5 5 21 21 22 5 5 5 24 24 25 3 3 4 15 15 15 27 27 28 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 15 13 14 14 7 8 8 6 9 9 11 17 17 12 18 18 2 5 5 12 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 16 16 27 28 29 28 29 29 122.8725 119.9171 124.017 118.5792 117.4038 116.8336 122.9082 120.0785 121.2469 118.1987 120.399 119.5254 119.5048 120.9649 119.654 118.7446 121.6006 125.022 125.5509 109.3842 120.398 119.4074 120.1946 119.9379 119.7414 120.3204 110.0369 109.6981 110.1573 108.6183 109.0401 109.2614 108.5449 110.5907 110.7048 109.8032 109.736 107.455 123.6813 108.8429 127.4751 110.3843 109.563 109.8174 107.1973 110.2138 109.6233 -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 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 10 10 6 6 15 15 7 7 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 2 2 8 8 2 2 7 7 3 3 6 6 6 6 17 17 7 7 18 18 8 8 19 19 3 3 3 4 4 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 6 6 10 10 7 7 15 15 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 7 8 1 5 6 9 4 16 1 2 1 2 21 22 23 21 22 23 24 25 26 24 25 26 3 9 3 9 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 9 20 9 20 27 28 29 27 28 -134.5706 50.3054 16.6791 -165.5985 -64.3673 120.1478 -5.9029 174.397 -178.8129 3.4795 1.1484 -176.5592 -118.0358 122.5235 2.2145 62.0024 -57.4382 -177.7472 177.3156 56.8005 -62.1824 -2.7206 -123.2357 117.7815 8.4967 -176.1171 -176.2336 -0.8473 175.8906 -4.9094 0.919 -179.881 175.6825 -4.0015 0.1579 -179.5262 -0.3131 179.6207 -179.5011 0.4326 0.4488 -179.7472 -179.8764 -0.0724 -0.3725 179.8247 179.6943 -0.1085 49.9527 -67.873 171.6693 -129.7328 112.4415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.18759999999986 AuxInfo=1/0/N:16,13,14,12,11,9,8,15,7,6,10,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s6;s7;s1s2s5;s8;s9s11;s5;s5;s3s4;s15;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675341 0.000000 4.483492 2.854520 0.000000 4.949143 2.468752 2.287338 0.000000 2.692564 2.247591 4.609906 3.799176 0.000000 2.942260 1.405814 2.479237 2.999869 3.550222 0.000000 3.934894 2.401385 1.394362 2.806528 4.517358 1.406641 0.000000 3.157491 2.446418 3.741060 4.268471 4.286301 1.397868 2.439572 0.000000 4.877795 3.690020 2.359457 3.993168 5.842535 2.433185 1.400833 2.827946 0.000000 1.659124 1.381172 3.800700 3.572957 1.353262 2.384664 3.445306 3.071540 4.682710 0.000000 4.253817 3.703289 4.178591 5.116693 5.652523 2.404213 2.789885 1.397688 2.431814 4.397847 0.000000 4.993619 4.181923 3.644270 5.004686 6.304752 2.782298 2.409178 2.431640 1.396858 5.051983 1.400636 0.000000 4.061796 2.636933 4.737372 3.228060 1.479576 4.036788 4.832357 4.914992 6.195441 2.486091 6.250595 6.790203 0.000000 3.067602 3.641462 5.877533 5.210621 1.481201 4.826272 5.813493 5.398542 7.098662 2.449055 6.749691 7.488137 2.536071 0.000000 4.919568 2.845323 1.394997 1.201871 4.230260 3.079777 2.443029 4.444461 3.563591 3.815958 5.132164 4.778930 3.959683 5.543373 0.000000 5.841776 4.138147 2.312454 2.441601 5.084463 4.432121 3.654969 5.810863 4.603181 4.849932 6.435243 5.930795 4.777424 6.202043 1.488067 0.000000 2.974590 2.697312 4.634580 4.830056 4.060657 2.162913 3.427022 1.091007 3.918913 2.971336 2.173086 3.426030 4.782342 5.012192 5.166868 6.543382 0.000000 5.770502 4.554355 2.551765 4.385541 6.658551 3.416605 2.156965 3.916558 1.088698 5.559228 3.426290 2.174287 6.926804 7.916865 3.760643 4.524485 5.007481 0.000000 4.831644 4.592214 5.267258 6.132911 6.383438 3.392993 3.879536 2.153969 3.415358 5.150018 1.089711 2.160736 7.037524 7.378266 6.208667 7.523707 2.498500 4.324323 0.000000 5.958214 5.271405 4.509539 5.966508 7.388804 3.872232 3.397546 3.415261 2.153390 6.123710 2.160193 1.089961 7.874885 8.550347 5.686895 6.749023 4.322948 2.502614 2.484492 0.000000 4.727383 3.481157 5.110634 3.571142 2.135279 4.862692 5.469108 5.867211 6.862441 3.255201 7.173830 7.597873 1.101597 2.774986 4.166534 4.652172 5.806687 7.487080 8.012493 8.678653 0.000000 4.648696 3.295549 5.632660 3.966795 2.136042 4.634135 5.570283 5.292331 6.872195 3.149649 6.642342 7.323265 1.102908 2.893198 4.858821 5.757201 4.980552 7.664970 7.319733 8.393265 1.796588 0.000000 4.274406 2.164173 3.948146 2.190571 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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 -88.02337 -18.81722 -18.81293 -18.76983 -14.04899 -10.03854 -10.01504 -9.97303 -9.97207 -9.93235 -9.92511 -9.91203 -9.91111 -9.91066 -9.90913 -9.90753 -7.62759 -5.65106 -5.64340 -5.63825 -1.04407 -1.01679 -0.96852 -0.88391 -0.79189 -0.72026 -0.71073 -0.68967 -0.67601 -0.65711 -0.62232 -0.59483 -0.57645 -0.54202 -0.50324 -0.48129 -0.45721 -0.45280 -0.43924 -0.42959 -0.42634 -0.42120 -0.41232 -0.40274 -0.38977 -0.37303 -0.36535 -0.36417 -0.35977 -0.35791 -0.34644 -0.33498 -0.33274 -0.32806 -0.31477 -0.30119 -0.29019 -0.25289 -0.23754 -0.22635 -0.21338 -0.19023 -0.17399 -0.05476 -0.04506 -0.02830 -0.02367 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2.671273 4.767850 3.783466 1.480751 4.038051 4.876061 4.877278 6.225171 2.516979 6.225430 6.802652 0.000000 3.068480 3.661650 6.062892 5.895470 1.476026 4.905366 5.986488 5.418388 7.271499 2.446701 6.810674 7.626135 2.526496 0.000000 5.439592 2.983450 1.422526 1.243302 4.585618 3.150665 2.466071 4.486536 3.527046 4.189185 5.143507 4.760085 4.177846 5.956574 0.000000 6.252261 4.110021 2.386502 2.472894 5.262519 4.469325 3.737171 5.855112 4.715071 5.061195 6.520768 6.045644 4.793042 6.460981 1.511067 0.000000 3.023497 2.726849 4.639012 4.982105 3.992121 2.167518 3.433554 1.092812 3.926056 2.933228 2.184921 3.447676 4.711295 4.944678 5.225445 6.565375 0.000000 6.157338 4.566020 2.625747 4.160567 6.803324 3.430755 2.158649 3.927205 1.094182 5.737792 3.449266 2.193021 6.968261 8.122692 3.683704 4.648054 5.019844 0.000000 5.028025 4.642277 5.332819 6.074673 6.384598 3.426660 3.908892 2.169869 3.440115 5.202236 1.094754 2.181025 6.987421 7.397589 6.217242 7.609362 2.511381 4.359941 0.000000 6.303468 5.325464 4.602308 5.768661 7.489727 3.916514 3.428400 3.444627 2.173658 6.271647 2.182284 1.094650 7.886729 8.698442 5.647055 6.874912 4.355045 2.528261 2.517698 0.000000 4.736801 3.390402 5.017898 4.054555 2.130641 4.773880 5.411390 5.769456 6.802684 3.220527 7.090607 7.537601 1.106474 2.822481 4.285020 4.543078 5.694539 7.433491 7.917257 8.620281 0.000000 4.738182 3.477100 5.724913 4.493230 2.125882 4.752154 5.700984 5.377375 6.986330 3.240880 6.724643 7.430117 1.105841 2.783493 5.083347 5.758446 5.042824 7.779066 7.375751 8.495252 1.796791 0.000000 4.332512 2.175244 3.989714 2.745379 2.125346 3.394587 4.085948 4.330773 5.398190 2.627259 5.584543 6.034991 1.097481 3.452465 3.301253 4.119317 4.353187 6.100048 6.408729 7.098052 1.794729 1.796679 0.000000 4.161389 4.373316 6.676352 6.200715 2.104158 5.707211 6.728466 6.293038 8.060962 3.347159 7.701185 8.486436 2.523112 1.101924 6.354043 6.733709 5.827276 8.874035 8.306460 9.571112 2.550638 2.521990 3.599613 0.000000 2.943090 4.015216 6.113321 6.302170 2.131641 5.182365 6.143935 5.767672 7.414213 2.738509 7.104617 7.831823 3.281316 1.104075 6.146092 6.485123 5.388706 8.207161 7.724423 8.887057 3.346366 3.750040 4.130604 1.804874 0.000000 3.004768 4.072841 6.675131 6.544026 2.133466 5.149807 6.378167 5.375750 7.562833 2.776961 6.738070 7.717297 3.248807 1.104601 6.683764 7.342248 4.707757 8.496319 7.174347 8.755110 3.762246 3.260013 4.090704 1.804559 1.780662 0.000000 6.862479 4.859614 2.575719 3.221334 6.199504 4.966134 3.974969 6.303891 4.686502 5.845056 6.772580 6.085608 5.843949 7.385907 2.158731 1.102726 7.125491 4.375064 7.864313 6.790702 5.617057 6.825611 5.150809 7.725355 7.324948 8.244487 0.000000 5.751024 3.985710 2.705063 3.129925 4.791424 4.550959 4.021268 5.958554 5.133996 4.660985 6.757718 6.414212 4.490652 5.830524 2.149648 1.104516 6.571507 5.178909 7.836591 7.303669 4.105566 5.529588 4.044226 6.104799 5.713538 6.770559 1.776565 0.000000 7.013055 4.726815 3.335906 2.644424 5.641620 5.219536 4.586859 6.582352 5.559438 5.665503 7.292161 6.857943 4.898911 6.815288 2.149022 1.099361 7.230633 5.486126 8.363411 7.681198 4.527513 5.752238 4.227966 6.922519 6.934441 7.736806 1.806199 1.801148 0.000000 0.5699113 0.3981469 0.2693783 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= 192 192 192 192 192 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 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= 8001 NPrTT= 40277 LenC2= 7278 LenP2D= 23576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1104.16915076503 -1104.12703516276 0.042115602266 -1104.34557119098 -0.218536028221 -1104.38065180573 -0.035080614749 -1104.45410885531 -0.073457049572 -1104.45892735588 -0.004818500573 -1104.45987904231 -0.000951686436 -1104.46002225640 -0.000143214083 -1104.46003322533 -0.000010968936 -1104.46003474139 -0.000001516057 -1104.46001539838 0.000019343011 -1104.46001601430 -0.000000615918 -1104.46001582636 0.000000187939 -1104.46001615623 -0.000000329869 -1104.46001616427 -0.000000008039 -1104.46001616480 -0.000000000534 -1104.46001616489 -0.000000000088 -1104.46001616490 -0.000000000006 -1104.46001616489 0.000000000008 -1104.46001616 19 1.100886132371e+03 -5.092610264251e+03 1.639305334575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01491114e-01 -9.74736561e-01 3.51511915e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007146421 0.024038300 -0.028704067 0.006417225 0.002662016 0.004280173 0.004034926 0.001103306 -0.013357064 -0.019698213 -0.002860954 0.061841504 -0.017305244 -0.009800732 0.007403840 0.004425223 -0.009055317 0.006719895 0.005858839 0.009480575 0.002810935 -0.001449311 0.002749358 0.004043861 0.002084766 0.001173659 -0.002123170 -0.010763687 -0.005681561 0.004132213 0.000307408 0.011378726 0.002145409 0.011951231 0.002835837 -0.001839997 0.012079350 -0.004378014 0.006020286 0.001721013 0.004611706 -0.003901524 0.020723442 -0.012703559 -0.046036962 -0.001266528 -0.019605473 -0.011084158 -0.000810421 -0.000514276 0.001137374 0.001417143 -0.002823550 -0.001401113 0.000679654 0.003394040 0.000710017 0.003351992 0.001291587 -0.000205116 -0.003058875 -0.000475301 -0.001983156 -0.003324490 0.001213633 0.001098559 -0.010202438 0.004585211 -0.004309069 0.002595896 -0.003007222 0.003317408 0.000872672 0.000661485 0.001401420 0.001923108 -0.001996723 -0.000386601 -0.000989575 0.003027883 0.003542074 -0.002823896 -0.000416842 0.001762176 -0.001604790 -0.000887800 0.002964852 0.061841504 0.011197929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.47791830845 -1104.47797657219 -0.000058263740 -1104.47797095903 0.000005613157 -1104.47797739169 -0.000006432657 -1104.47795658621 0.000020805479 -1104.47795689739 -0.000000311181 -1104.47795679330 0.000000104092 -1104.47795708640 -0.000000293106 -1104.47795711810 -0.000000031692 -1104.47795711879 -0.000000000692 -1104.47795711891 -0.000000000120 -1104.47795711894 -0.000000000032 -1104.47795711893 0.000000000008 -1104.47795712 13 1.100089479691e+03 -5.029224473841e+03 1.607999017127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S 0.74104 1.22737 0.97742 1.00930 1.06793 0.85547 1.80878 1.79324 1.79400 0.20971 0.21283 0.21293 0.82632 0.61798 0.62459 0.90633 0.52116 0.57211 1.13226 0.85944 0.93861 0.89490 0.97143 1.21761 1.26554 0.17842 0.39786 0.44321 1.13236 0.85931 0.94745 0.90301 1.24934 0.99613 1.18602 0.43869 0.18952 0.38451 1.13254 0.85913 0.97779 0.85927 1.03723 1.28243 1.05537 0.38032 0.41469 0.21762 1.15919 0.83117 0.82498 0.65766 0.95704 1.05022 1.06693 0.06103 0.19307 0.22905 1.17440 0.81395 0.77263 0.28798 0.75903 0.92319 0.86089 -0.06462 -0.00226 0.14792 1.17439 0.81394 0.76841 0.33524 0.94910 0.75344 0.84397 -0.04199 -0.00262 0.17332 1.17437 0.81407 0.75551 0.51923 0.93761 0.89695 0.78676 0.09344 0.08374 0.23252 1.17437 0.81409 0.75382 0.54070 0.90833 0.91920 0.79489 0.11922 0.07157 0.24050 1.17462 0.81419 0.78542 0.46384 0.76828 0.85820 0.84029 0.16483 0.15522 0.17591 1.17441 0.81416 0.75538 0.53247 0.89902 0.92721 0.78050 -0.02571 0.14178 0.21797 1.17441 0.81418 0.75523 0.52576 0.93344 0.89470 0.77884 0.11934 0.01171 0.21132 1.17425 0.81438 0.73340 0.72123 0.99928 0.83684 0.85421 0.25297 0.12753 0.14209 1.17427 0.81439 0.73699 0.69230 0.77134 0.95627 0.95784 0.08448 0.20514 0.21362 1.17473 0.81402 0.81529 0.23699 0.71919 0.84560 0.84460 0.14443 0.07922 0.06278 1.17417 0.81433 0.72756 0.71227 0.93831 0.87740 0.93100 0.21592 0.15591 0.19995 0.51053 0.21886 0.51119 0.23759 0.51496 0.25330 0.51503 0.25232 0.51037 0.25857 0.51062 0.25392 0.50401 0.18278 0.51337 0.26743 0.50638 0.22880 0.50684 0.23122 0.50305 0.24281 0.50171 0.24327 0.50555 0.25005 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 O N C C C C C C C C C C C H H H H H H H H H H H H H 0.021505 -0.299277 -0.286350 -0.216398 -0.030342 0.326894 0.232794 -0.294209 -0.336698 -0.200807 -0.217188 -0.218925 -0.656189 -0.606647 0.263167 -0.746813 0.270607 0.251220 0.231747 0.232649 0.231059 0.235463 0.313209 0.219205 0.264820 0.261946 0.254139 0.255021 0.244401 0.00000 -4.97237325e-01 -9.01513725e-01 3.92500174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2639 -2.2914 0.9976 2.8006 -79.9805 -92.7985 -108.9105 8.5638 -8.4041 10.1508 13.9160 1.0980 -15.0140 8.5638 -8.4041 10.1508 47.0610 -64.7938 29.0095 48.7370 -17.8790 18.5466 17.6388 -14.9083 9.2412 0.4418 -2678.6289 -1872.1496 -502.2076 113.6610 -64.4775 89.9446 159.6014 -3.7250 93.0838 -833.4171 -614.2274 -451.1718 40.1126 -14.7399 25.3498 0 -1104.4779571 3.442E-9 3.787E-5 10.3462305,0.8163018,-11.1625323,6.366983,-6.2482317,7.5468388 C01 [X(C11H13N1O3S1)] -0.4972373 -0.9015137 0.3925002 @ 0.000018839 -0.000044437 0.000027609 0.000080481 -0.000149926 0.000074189 -0.000028096 -0.000022702 0.000056738 -0.000009504 -0.000005670 -0.000022853 0.000077895 0.000037304 0.000008658 0.000082546 0.000041242 -0.000027612 -0.000031475 0.000011885 -0.000002955 -0.000001408 0.000003624 0.000008006 -0.000000947 -0.000017210 0.000006298 -0.000185954 0.000120909 -0.000098075 -0.000007216 0.000001740 0.000018188 -0.000003652 -0.000009043 -0.000003992 -0.000016258 -0.000002940 0.000001018 -0.000005821 -0.000011101 -0.000002171 0.000027206 0.000010457 -0.000008944 0.000016172 0.000006392 0.000017633 0.000005580 -0.000002999 0.000002369 0.000005307 0.000004658 0.000006549 0.000008546 -0.000005457 0.000002469 0.000004330 -0.000008828 0.000013928 0.000000251 0.000000435 -0.000010233 -0.000007568 0.000002108 -0.000010697 -0.000003377 -0.000001316 -0.000005643 -0.000000977 0.000008033 -0.000007953 0.000004697 0.000010175 -0.000006943 -0.000002640 0.000006569 0.000000778 -0.000010012 0.000005747 -0.000017909 -0.000003194 -0.000003505 -0.000016767 -0.000013752 0.000013859 -0.000001679 226.18759999999986 AuxInfo=1/0/N:16,13,14,12,11,9,8,15,7,6,10,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s6;s7;s1s2s5;s8;s9s11;s5;s5;s3s4;s15;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000299071 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:16,13,14,12,11,9,8,15,7,6,10,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s6;s7;s1s2s5;s8;s9s11;s5;s5;s3s4;s15;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28919.inp" -scrdir="/scratch/" chk=000299071-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 000299071 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000054 0.084001 0.025491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.145994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.6580696290 194 448 194 63 63 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 0 226.18759999999986 AuxInfo=1/0/N:16,13,14,12,11,9,8,15,7,6,10,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s6;s7;s1s2s5;s8;s9s11;s5;s5;s3s4;s15;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.773848 0.000000 4.822633 2.798411 0.000000 5.664190 2.934109 2.351818 0.000000 2.738633 2.274083 4.741955 4.456936 0.000000 3.192047 1.412646 2.475531 3.183713 3.606328 0.000000 4.283867 2.408454 1.426237 2.832941 4.648638 1.414574 0.000000 3.346639 2.479073 3.758567 4.357177 4.287873 1.409501 2.446689 0.000000 5.240541 3.709309 2.431582 3.848499 5.965204 2.448938 1.407558 2.833309 0.000000 1.705874 1.417396 3.958585 4.220293 1.369062 2.485588 3.615908 3.115635 4.845474 0.000000 4.502781 3.751340 4.238245 5.073758 5.687144 2.437203 2.814142 1.411508 2.446874 4.481425 0.000000 5.329404 4.231101 3.726829 4.869070 6.400352 2.821874 2.437374 2.452275 1.411807 5.194501 1.414485 0.000000 4.124363 2.671273 4.767850 3.783466 1.480751 4.038051 4.876060 4.877278 6.225171 2.516979 6.225430 6.802652 0.000000 3.068480 3.661651 6.062892 5.895470 1.476026 4.905367 5.986488 5.418389 7.271499 2.446702 6.810674 7.626136 2.526496 0.000000 5.439591 2.983450 1.422527 1.243302 4.585617 3.150665 2.466071 4.486536 3.527045 4.189184 5.143506 4.760085 4.177845 5.956574 0.000000 6.252260 4.110020 2.386502 2.472894 5.262519 4.469325 3.737171 5.855111 4.715070 5.061194 6.520767 6.045644 4.793042 6.460981 1.511068 0.000000 3.023497 2.726849 4.639011 4.982105 3.992122 2.167518 3.433554 1.092812 3.926055 2.933228 2.184921 3.447676 4.711296 4.944679 5.225445 6.565375 0.000000 6.157337 4.566020 2.625746 4.160567 6.803324 3.430755 2.158649 3.927205 1.094182 5.737792 3.449265 2.193021 6.968261 8.122692 3.683705 4.648054 5.019844 0.000000 5.028025 4.642276 5.332818 6.074673 6.384599 3.426659 3.908891 2.169869 3.440115 5.202236 1.094755 2.181024 6.987421 7.397589 6.217242 7.609362 2.511381 4.359941 0.000000 6.303467 5.325463 4.602307 5.768661 7.489727 3.916513 3.428399 3.444626 2.173658 6.271647 2.182284 1.094649 7.886729 8.698442 5.647054 6.874911 4.355044 2.528260 2.517698 0.000000 4.736801 3.390402 5.017898 4.054555 2.130641 4.773881 5.411390 5.769456 6.802683 3.220527 7.090607 7.537601 1.106474 2.822481 4.285020 4.543078 5.694540 7.433491 7.917257 8.620281 0.000000 4.738181 3.477100 5.724913 4.493229 2.125882 4.752154 5.700983 5.377375 6.986329 3.240880 6.724643 7.430117 1.105841 2.783493 5.083346 5.758445 5.042824 7.779066 7.375751 8.495252 1.796791 0.000000 4.332512 2.175245 3.989715 2.745379 2.125346 3.394588 4.085948 4.330773 5.398189 2.627259 5.584543 6.034992 1.097481 3.452465 3.301253 4.119317 4.353188 6.100049 6.408730 7.098052 1.794730 1.796678 0.000000 4.161389 4.373316 6.676352 6.200715 2.104157 5.707211 6.728466 6.293038 8.060962 3.347158 7.701185 8.486436 2.523112 1.101924 6.354042 6.733708 5.827277 8.874035 8.306460 9.571111 2.550638 2.521990 3.599613 0.000000 2.943090 4.015216 6.113321 6.302170 2.131640 5.182365 6.143935 5.767672 7.414213 2.738508 7.104617 7.831823 3.281316 1.104075 6.146091 6.485122 5.388706 8.207161 7.724423 8.887056 3.346366 3.750039 4.130604 1.804874 0.000000 3.004768 4.072841 6.675131 6.544026 2.133466 5.149807 6.378166 5.375750 7.562832 2.776961 6.738069 7.717297 3.248807 1.104601 6.683763 7.342248 4.707757 8.496319 7.174347 8.755109 3.762247 3.260013 4.090703 1.804560 1.780662 0.000000 6.862478 4.859613 2.575720 3.221333 6.199503 4.966134 3.974969 6.303890 4.686501 5.845055 6.772579 6.085608 5.843948 7.385907 2.158731 1.102726 7.125491 4.375063 7.864312 6.790701 5.617057 6.825610 5.150809 7.725354 7.324947 8.244487 0.000000 5.751023 3.985710 2.705064 3.129925 4.791424 4.550959 4.021268 5.958554 5.133995 4.660985 6.757718 6.414212 4.490652 5.830524 2.149649 1.104515 6.571507 5.178909 7.836591 7.303668 4.105567 5.529588 4.044227 6.104799 5.713538 6.770559 1.776565 0.000000 7.013054 4.726815 3.335906 2.644423 5.641620 5.219537 4.586859 6.582352 5.559437 5.665503 7.292161 6.857943 4.898910 6.815288 2.149023 1.099362 7.230633 5.486126 8.363410 7.681197 4.527513 5.752238 4.227966 6.922519 6.934441 7.736806 1.806199 1.801148 0.000000 C11H13NO3S 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 0 226.18759999999986 AuxInfo=1/0/N:16,13,14,12,11,9,8,15,7,6,10,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s6;s7;s1s2s5;s8;s9s11;s5;s5;s3s4;s15;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5699114 0.3981469 0.2693783 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= 8001 NPrTT= 40277 LenC2= 7278 LenP2D= 23576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1104.18464088110 -1104.08727663107 0.097364250038 -1104.34420755621 -0.256930925139 -1104.34503560707 -0.000828050867 -1104.44890238323 -0.103866776154 -1104.47642952096 -0.027527137728 -1104.47750827847 -0.001078757520 -1104.47803446850 -0.000526190027 -1104.47806056506 -0.000026096555 -1104.47806481874 -0.000004253678 -1104.47801094194 0.000053876795 -1104.47801135453 -0.000000412589 -1104.47801139038 -0.000000035854 -1104.47801161752 -0.000000227140 -1104.47801164231 -0.000000024789 -1104.47801164341 -0.000000001100 -1104.47801164354 -0.000000000130 -1104.47801164355 -0.000000000007 -1104.47801164356 -0.000000000010 -1104.47801164 19 1.100089359345e+03 -5.029224230831e+03 1.607998790214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614078. 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= 18915 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= 9.17D-15 1.11D-09 XBig12= 3.28D+02 8.28D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.48D+02 2.37D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 7.51D-01 6.18D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 2.90D-04 1.26D-03. 64 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 3.22D-08 1.75D-05. 10 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 4.44D-12 2.23D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.01D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.052 19.157 173.485 6.107 2.653 106.535 298.607 32.526 331.465 24.491 26.822 216.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1679S 2018-04-20T12:40:01.000+02:00 -88.03367 -18.81947 -18.81683 -18.77085 -14.05722 -10.04154 -10.02739 -9.97980 -9.97518 -9.93599 -9.93544 -9.91737 -9.91631 -9.91496 -9.91478 -9.91424 -7.63577 -5.65978 -5.65165 -5.64660 -1.02067 -1.00341 -0.94769 -0.88776 -0.78789 -0.71477 -0.70852 -0.68788 -0.67588 -0.66015 -0.62256 -0.58691 -0.57759 -0.53729 -0.50716 -0.48483 -0.44907 -0.44826 -0.43694 -0.43102 -0.42873 -0.41725 -0.41092 -0.40032 -0.39004 -0.37605 -0.37092 -0.37044 -0.35784 -0.35554 -0.35091 -0.34394 -0.33259 -0.32826 -0.31827 -0.30131 -0.27766 -0.25813 -0.24024 -0.22732 -0.21368 -0.19391 -0.18095 -0.05954 -0.05392 -0.03861 -0.03369 0.03299 0.06407 0.07182 0.07667 0.08770 0.09072 0.10043 0.11998 0.12788 0.12908 0.13114 0.13577 0.13823 0.14425 0.14923 0.15155 0.16129 0.16477 0.17650 0.18086 0.18933 0.20317 0.21096 0.22060 0.22504 0.24473 0.25088 0.25257 0.26205 0.26504 0.27075 0.28124 0.28373 0.29136 0.30041 0.31860 0.32598 0.33664 0.34533 0.35105 0.36026 0.36512 0.36882 0.37718 0.38231 0.38978 0.39827 0.40785 0.41720 0.42203 0.43022 0.44540 0.44857 0.47358 0.49339 0.49705 0.50884 0.54347 0.55374 0.58340 0.58648 0.59513 0.61039 0.63071 0.63382 0.63895 0.67069 0.67523 0.68609 0.69682 0.70530 0.72068 0.76208 0.78517 0.81456 0.85141 0.86058 0.87145 0.89854 0.90770 0.91466 0.93110 0.94306 0.95456 0.99165 1.00664 1.02486 1.03734 1.04666 1.06766 1.07785 1.08688 1.09834 1.10879 1.13479 1.13850 1.16744 1.19619 1.25727 1.27730 1.29346 1.31732 1.37447 1.45975 1.67237 1.73035 1.75390 5.15429 5.20547 5.21905 7.41469 22.27242 22.35727 22.39110 22.51553 22.52303 22.55750 22.57478 22.60146 22.63803 22.65326 22.76355 31.46082 41.52155 41.52988 41.54243 191.65329 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 O N C C C C C C C C C C C H H H H H H H H H H H H H 0.021511 -0.299150 -0.286275 -0.216296 -0.030203 0.327076 0.232708 -0.294265 -0.336745 -0.201051 -0.217136 -0.218960 -0.656303 -0.606739 0.262973 -0.746783 0.270634 0.251227 0.231724 0.232658 0.231085 0.235493 0.313213 0.219223 0.264849 0.261971 0.254142 0.255023 0.244400 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 S O O O N C C C C C C C C C C C 0.021511 -0.299150 -0.286275 -0.216296 -0.030203 0.327076 0.232708 -0.023631 -0.085518 -0.201051 0.014588 0.013697 0.123487 0.139304 0.262973 0.006782 0.00000 4.14159188e-01 9.79306335e-01 2.88982773e-01 1.82052403e+02 1.91570933e+01 1.73485179e+02 6.10690196e+00 2.65299610e+00 1.06534700e+02 -10.6771 -1.2423 0.0006 0.0012 0.0021 7.5968 25.0574 33.8437 50.6503 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 24.8227 33.7614 50.6461 62.2107 64.6427 85.9219 93.6370 104.1813 117.9300 147.7949 187.7653 208.8324 247.5150 279.7356 291.4724 295.1631 347.8563 422.7247 444.7519 447.5191 508.3931 516.3012 537.6945 558.7627 572.6229 610.5382 638.7654 651.4752 705.3858 751.3962 767.9198 814.0675 854.6291 874.8764 928.2206 937.7100 977.5441 989.5517 1030.5958 1039.3625 1051.7616 1066.8390 1087.1354 1091.4087 1138.7351 1153.8954 1158.6720 1168.9932 1181.9973 1225.5838 1252.7790 1266.7787 1382.1454 1383.8786 1399.3046 1428.8168 1437.7429 1451.4455 1452.5612 1453.6392 1463.4844 1475.9481 1478.7596 1493.6802 1521.3634 1597.7679 1604.3230 1680.4819 2976.7399 2990.0470 3008.3862 3053.8160 3075.2434 3097.7310 3109.4391 3141.5938 3143.7567 3146.4323 3156.8868 3172.0076 3182.5391 5.5559 5.0497 3.6836 1.9090 1.3414 1.9605 2.5037 4.8273 3.1281 1.1589 5.3107 6.7685 2.6619 4.8188 4.6494 4.9632 4.1378 3.5183 3.4755 4.3930 4.9536 4.4905 4.3155 3.5399 8.9943 6.7810 6.0522 6.2518 4.6350 2.1557 1.9381 5.5475 1.5603 5.6567 3.8468 1.3986 1.3209 2.0252 2.1302 1.6532 1.5592 6.1168 2.8047 1.2589 1.3669 2.1315 1.8111 1.0987 2.9491 3.5541 2.7913 1.8657 1.3301 6.1872 1.8705 1.1296 2.3330 1.0422 1.0519 1.0567 1.1575 2.5272 1.0502 1.0474 1.9483 7.3973 7.1865 10.2058 1.0367 1.0339 1.0370 1.1017 1.1012 1.0966 1.1017 1.0859 1.1016 1.0974 1.0911 1.0960 1.0991 0.0020 0.0034 0.0056 0.0044 0.0033 0.0085 0.0129 0.0309 0.0256 0.0149 0.1103 0.1739 0.0961 0.2222 0.2327 0.2548 0.2950 0.3704 0.4050 0.5184 0.7544 0.7053 0.7351 0.6512 1.7376 1.4893 1.4549 1.5633 1.3588 0.7171 0.6734 2.1661 0.6714 2.5510 1.9528 0.7246 0.7437 1.1684 1.3330 1.0523 1.0162 4.1018 1.9530 0.8835 1.0443 1.6722 1.4326 0.8846 2.4276 3.1453 2.5811 1.7640 1.4971 6.9813 2.1579 1.3587 2.8414 1.2936 1.3077 1.3155 1.4606 3.2436 1.3531 1.3768 2.6569 11.1262 10.8981 16.9811 5.4125 5.4463 5.5295 6.0536 6.1360 6.1999 6.2762 6.3148 6.4144 6.4009 6.4067 6.4972 6.5588 1.3224 4.1475 0.0687 3.7256 1.2792 0.6742 2.3534 6.0124 2.3197 0.2565 1.0717 0.4318 6.9189 0.6247 4.4949 2.3805 3.3588 2.6542 5.3833 9.7027 7.6618 0.0442 2.2615 4.9186 3.1525 2.1811 6.6553 5.1264 0.8923 21.9340 56.9682 41.9035 3.1198 38.4317 0.7030 2.0381 0.8404 73.1183 15.8896 13.7011 180.8094 149.9381 195.1643 12.7298 0.4905 162.0156 72.4684 17.2524 212.2833 208.0595 48.9412 21.3069 50.5301 17.8745 100.8665 8.7979 17.0086 23.1188 14.3593 24.3511 26.7491 133.6658 18.8418 15.6701 210.7878 3.5649 6.6752 165.6317 48.2943 55.6753 1.4965 29.2782 15.8370 7.0772 18.8344 1.6471 9.5810 0.3946 16.0894 13.3644 4.7681 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.13 0.11 -0.07 0.01 -0.03 0.26 0.12 -0.06 -0.04 -0.13 0.01 0.00 0.01 0.02 -0.01 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