Gaussian 09 GINC-KIMIK2020 CBGUSER 000036206 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.20229999999987 0 1 AuxInfo=1/0/N:17,14,15,13,12,10,11,9,8,7,6,5,16,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.3/rA:27S3O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s3s4s6;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29069.inp" -scrdir="/scratch/" chk=000036206.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036206 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 2 5 7 16 27 16 6 8 9 16 10 11 12 18 13 19 14 20 15 21 13 22 23 17 24 17 25 26 1.5026 1.7999 1.8087 1.36 0.981 1.2333 1.3949 1.3949 1.3948 1.4579 1.3872 1.3873 1.3948 1.0865 1.3949 1.0868 1.395 1.0859 1.3948 1.085 1.395 1.0861 1.086 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 16 1 1 6 5 5 9 1 1 10 5 5 12 6 6 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 17 11 11 17 3 3 4 14 14 15 1 1 1 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 14 14 14 15 15 15 16 16 16 17 17 17 5 7 7 27 6 8 8 9 16 16 10 11 11 12 18 18 13 19 19 14 20 20 15 21 21 13 22 22 12 23 23 17 24 24 17 25 25 4 6 6 15 26 26 106.0927 105.6693 93.9524 111.8534 121.5201 118.4854 119.9945 120.0102 122.0279 117.9619 119.4424 119.4475 121.1101 119.9977 121.8355 118.1664 119.9979 121.9765 118.0195 119.4343 122.0244 118.541 119.4514 121.7797 118.7592 120.0083 120.0199 119.9717 119.9914 120.0354 119.9728 120.0059 120.0116 119.9826 119.994 120.0117 119.9938 122.3604 112.3438 125.2957 120.0043 120.0051 119.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 7 2 2 5 5 27 27 1 1 8 8 1 1 6 6 5 5 16 16 5 5 9 9 1 1 11 11 1 1 10 10 5 5 18 18 6 6 19 19 7 7 20 20 7 7 21 21 8 8 22 22 10 10 24 24 11 11 25 25 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 7 7 7 7 16 16 6 6 6 6 8 8 8 8 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 17 17 17 17 6 8 6 8 10 11 10 11 4 6 9 16 9 16 12 18 12 18 13 19 13 19 3 4 3 4 14 20 14 20 15 21 15 21 13 22 13 22 12 23 12 23 17 24 17 24 17 25 17 25 9 23 9 23 15 26 15 26 14 26 14 26 -162.4813 17.5688 89.9588 -89.9911 -17.9375 162.062 89.9987 -90.0018 -0.1071 179.9461 -179.9448 0.0581 0.0044 -179.9928 179.9603 0.1993 0.0096 -179.7514 -0.001 -179.0845 179.9963 0.9127 -150.0593 29.9958 29.9435 -150.0014 179.996 -0.2167 -0.0035 179.7838 -179.9862 -1.132 0.0133 178.8675 -0.0269 -179.983 179.7427 -0.2133 -0.0164 -179.8048 179.103 -0.6854 -0.0125 179.957 -179.8072 0.1623 -0.0071 179.7504 -178.896 0.8615 0.0303 179.8189 179.9864 -0.225 0.0185 -179.9437 -179.951 0.0867 -0.0087 179.9536 -179.7662 0.196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 40856 LenC2= 7366 LenP2D= 24315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.57D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00744 0.01447 0.01669 0.01731 0.01941 0.02001 0.02123 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02163 0.02178 0.02202 0.02213 0.02234 0.02254 0.02588 0.04625 0.06273 0.12011 0.13620 0.14900 0.15962 0.15995 0.15999 0.16000 0.16001 0.16007 0.16040 0.16108 0.16335 0.17311 0.21017 0.22007 0.22017 0.22106 0.22862 0.24323 0.24607 0.24974 0.25111 0.25174 0.25923 0.27671 0.35153 0.35214 0.35240 0.35264 0.35267 0.35269 0.35274 0.35303 0.35507 0.37779 0.40241 0.42351 0.42450 0.42773 0.45388 0.46000 0.46368 0.46479 0.46529 0.46989 0.47567 0.49099 0.50984 0.51641 0.55080 0.61118 0.90526 RFO step: Lambda=-2.91066119D-07. 1 2 3 0.00263141 0.00000335 0.00000000 0.00000178 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.16266 3.69108 3.64674 2.64345 1.87964 2.37914 2.68021 2.64623 2.69062 2.80049 2.65337 2.65909 2.67139 2.07813 2.66180 2.06610 2.67141 2.07457 2.67677 2.06526 2.67440 2.07011 2.06916 2.67453 2.07034 2.67335 2.07050 2.07083 1.75446 1.77632 1.70349 1.90101 2.18288 1.97258 2.12426 2.06448 2.11300 2.10561 2.00587 2.12622 2.14795 2.08319 2.05268 2.14710 2.10222 2.06835 2.11260 2.06557 2.07307 2.14421 2.05668 2.10913 2.11737 2.09604 2.08971 2.09739 2.09568 2.09124 2.09622 2.09581 2.08971 2.09760 2.10158 2.08480 2.09678 2.11533 1.97420 2.19364 2.09831 2.09226 2.09253 -2.94127 0.11179 1.53471 -1.69541 -0.14320 2.91566 1.64535 -1.57897 0.00188 -3.13558 3.06913 -0.05795 0.02334 -3.10374 -3.09249 0.02747 -0.03606 3.08390 0.00204 -3.13509 3.12919 -0.00795 3.06017 -0.07707 -0.06657 3.07938 3.09186 -0.02278 0.03416 -3.08048 -3.08170 0.05558 -0.02965 3.10763 0.02332 -3.12897 -3.09541 0.03549 -0.01408 3.13821 3.12294 -0.00795 -0.01550 3.13820 3.09798 -0.03152 0.00664 3.14036 -3.13062 0.00310 0.00138 3.13224 -3.12947 0.00138 -0.00605 -3.13387 3.12339 -0.00443 0.01055 3.13837 -3.12311 0.00470 0.00003 -0.00004 0.00014 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00007 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00005 -0.00007 -0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00007 0.00007 -0.00005 0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 -0.00004 0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00008 0.00003 -0.00009 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00016 -0.00033 -0.00006 0.00002 0.00006 -0.00001 -0.00002 -0.00002 0.00012 0.00004 0.00003 0.00004 0.00000 0.00008 0.00003 0.00000 0.00001 0.00003 0.00006 0.00004 0.00002 0.00002 0.00007 0.00001 0.00002 0.00002 0.00002 -0.00035 0.00018 -0.00009 0.00009 -0.00006 -0.00007 0.00013 -0.00008 0.00005 0.00003 0.00027 -0.00023 -0.00005 -0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00006 0.00000 -0.00006 -0.00004 0.00003 0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00009 -0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00065 -0.00074 -0.00075 -0.00084 -0.00221 -0.00237 -0.00257 -0.00272 -0.00072 0.00054 -0.00023 -0.00025 -0.00012 -0.00014 0.00010 0.00015 0.00000 0.00006 0.00025 0.00000 0.00027 0.00002 -0.00160 -0.00027 -0.00162 -0.00029 -0.00021 -0.00018 -0.00004 -0.00002 0.00024 0.00015 0.00008 -0.00001 -0.00001 0.00017 -0.00007 0.00011 -0.00025 -0.00043 0.00000 -0.00017 0.00001 -0.00007 -0.00001 -0.00010 -0.00010 -0.00015 -0.00001 -0.00006 0.00013 0.00030 -0.00004 0.00013 -0.00003 0.00004 0.00005 0.00013 0.00008 0.00000 0.00013 0.00005 -0.00002 -0.00038 0.00105 0.00017 -0.00005 -0.00003 0.00000 0.00008 0.00010 -0.00020 -0.00006 -0.00004 -0.00005 0.00000 -0.00009 -0.00004 0.00008 0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00007 0.00000 0.00003 0.00000 -0.00001 0.00069 -0.00013 -0.00006 -0.00034 -0.00010 0.00029 -0.00022 0.00015 -0.00030 0.00016 -0.00055 0.00042 0.00017 0.00009 -0.00016 0.00006 -0.00002 -0.00009 0.00011 -0.00009 -0.00010 0.00020 -0.00013 -0.00005 0.00018 0.00006 -0.00005 -0.00001 -0.00006 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00005 0.00000 -0.00005 -0.00016 0.00014 0.00002 0.00002 0.00001 -0.00002 -0.00031 -0.00066 -0.00028 -0.00064 -0.00131 -0.00082 -0.00063 -0.00014 0.00004 0.00065 -0.00042 -0.00069 -0.00006 -0.00033 0.00044 -0.00008 0.00011 -0.00042 -0.00014 -0.00012 0.00012 0.00015 -0.00023 0.00042 -0.00051 0.00014 0.00052 0.00019 0.00001 -0.00032 -0.00059 -0.00067 -0.00010 -0.00017 0.00004 -0.00035 0.00060 0.00020 0.00029 0.00057 0.00026 0.00054 0.00001 0.00010 0.00034 0.00043 0.00017 0.00022 0.00024 0.00030 -0.00024 -0.00052 0.00016 -0.00012 0.00007 -0.00009 -0.00002 -0.00018 -0.00016 -0.00001 -0.00021 -0.00006 0.00003 -0.00022 0.00072 0.00012 -0.00003 0.00003 -0.00001 0.00007 0.00008 -0.00008 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00004 0.00001 0.00002 0.00005 0.00002 0.00002 0.00000 0.00002 0.00005 0.00002 0.00001 0.00034 0.00004 -0.00015 -0.00025 -0.00016 0.00022 -0.00009 0.00007 -0.00026 0.00019 -0.00028 0.00019 0.00012 0.00004 -0.00010 0.00005 -0.00001 -0.00009 0.00010 -0.00008 -0.00009 0.00018 -0.00007 -0.00004 0.00011 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00096 -0.00140 -0.00104 -0.00148 -0.00352 -0.00319 -0.00320 -0.00286 -0.00068 0.00119 -0.00064 -0.00093 -0.00018 -0.00047 0.00054 0.00007 0.00011 -0.00036 0.00010 -0.00012 0.00039 0.00017 -0.00182 0.00015 -0.00212 -0.00015 0.00031 0.00001 -0.00004 -0.00033 -0.00036 -0.00052 -0.00001 -0.00018 0.00004 -0.00019 0.00053 0.00031 0.00003 0.00014 0.00026 0.00037 0.00003 0.00003 0.00033 0.00033 0.00007 0.00007 0.00023 0.00024 -0.00011 -0.00021 0.00012 0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00008 0.00000 -0.00009 -0.00001 3.16269 3.69086 3.64746 2.64357 1.87961 2.37917 2.68020 2.64629 2.69069 2.80041 2.65335 2.65908 2.67139 2.07813 2.66179 2.06609 2.67149 2.07460 2.67677 2.06528 2.67445 2.07013 2.06918 2.67453 2.07036 2.67340 2.07052 2.07084 1.75479 1.77637 1.70334 1.90076 2.18271 1.97280 2.12417 2.06455 2.11274 2.10581 2.00559 2.12640 2.14807 2.08323 2.05258 2.14715 2.10221 2.06826 2.11270 2.06550 2.07298 2.14439 2.05661 2.10908 2.11748 2.09606 2.08968 2.09739 2.09564 2.09126 2.09624 2.09581 2.08970 2.09761 2.10159 2.08481 2.09676 2.11526 1.97427 2.19364 2.09832 2.09228 2.09251 -2.94223 0.11038 1.53368 -1.69689 -0.14672 2.91247 1.64215 -1.58184 0.00120 -3.13439 3.06848 -0.05889 0.02316 -3.10421 -3.09195 0.02755 -0.03596 3.08354 0.00215 -3.13521 3.12958 -0.00778 3.05834 -0.07693 -0.06869 3.07922 3.09217 -0.02277 0.03412 -3.08082 -3.08206 0.05506 -0.02966 3.10746 0.02335 -3.12915 -3.09488 0.03579 -0.01405 3.13836 3.12320 -0.00758 -0.01547 3.13822 3.09831 -0.03119 0.00671 3.14044 -3.13038 0.00334 0.00127 3.13202 -3.12936 0.00139 -0.00602 -3.13391 3.12342 -0.00447 0.01047 3.13836 -3.12320 0.00469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000027 0.009954 0.002632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.104992e-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 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 2 5 7 16 27 16 6 8 9 16 10 11 12 18 13 19 14 20 15 21 13 22 23 17 24 17 25 26 1.6736 1.9532 1.9298 1.3989 0.9947 1.259 1.4183 1.4003 1.4238 1.482 1.4041 1.4071 1.4136 1.0997 1.4086 1.0933 1.4136 1.0978 1.4165 1.0929 1.4152 1.0955 1.095 1.4153 1.0956 1.4147 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 5 16 1 1 6 5 5 9 1 1 10 5 5 12 6 6 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 17 11 11 17 3 3 4 14 14 15 1 1 1 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 14 14 14 15 15 15 16 16 16 17 17 17 5 7 7 27 6 8 8 9 16 16 10 11 11 12 18 18 13 19 19 14 20 20 15 21 21 13 22 22 12 23 23 17 24 24 17 25 25 4 6 6 15 26 26 100.523 101.7757 97.6028 108.92 125.0697 113.0204 121.711 118.2862 121.0657 120.6428 114.928 121.8232 123.0685 119.3578 117.61 123.0199 120.4485 118.5078 121.0433 118.3486 118.7782 122.8541 117.8392 120.8441 121.3163 120.0941 119.7314 120.1716 120.0734 119.8193 120.1044 120.0811 119.7314 120.1839 120.4114 119.4503 120.1367 121.1994 113.1136 125.6866 120.2243 119.8779 119.8931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 2 2 7 7 2 2 5 5 27 27 1 1 8 8 1 1 6 6 5 5 16 16 5 5 9 9 1 1 11 11 1 1 10 10 5 5 18 18 6 6 19 19 7 7 20 20 7 7 21 21 8 8 22 22 10 10 24 24 11 11 25 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 7 7 7 7 16 16 6 6 6 6 8 8 8 8 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 17 17 17 6 8 6 8 10 11 10 11 4 6 9 16 9 16 12 18 12 18 13 19 13 19 3 4 3 4 14 20 14 20 15 21 15 21 13 22 13 22 12 23 12 23 17 24 17 24 17 25 17 25 9 23 9 23 15 26 15 26 14 26 14 -168.5225 6.4049 87.9326 -97.1401 -8.2048 167.055 94.2716 -90.4686 0.1077 -179.6554 175.8479 -3.3205 1.3372 -177.8313 -177.1865 1.5741 -2.0664 176.6943 0.1171 -179.6276 179.2891 -0.4555 175.3346 -4.4159 -3.8143 176.4352 177.1507 -1.3051 1.957 -176.4987 -176.5684 3.1847 -1.6989 178.0542 1.336 -179.2766 -177.3542 2.0332 -0.8068 179.8064 178.9313 -0.4554 -0.8879 179.8054 177.5009 -1.8059 0.3807 179.9296 -179.3712 0.1777 0.079 179.4639 -179.3057 0.0793 -0.3467 -179.5573 178.9569 -0.2537 0.6048 179.8152 -178.941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.20229999999987 AuxInfo=1/0/N:17,14,15,13,12,10,11,9,8,7,6,5,16,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.3/rA:27S3O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s3s4s6;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502629 0.000000 4.374685 5.797242 0.000000 2.897560 4.291986 2.272932 0.000000 1.799943 2.645203 3.595618 2.969759 0.000000 2.794801 3.930655 2.341478 2.392538 1.394933 0.000000 1.808736 2.645284 4.559960 3.698629 2.638204 3.421987 0.000000 2.753256 2.918373 4.713598 4.341446 1.394892 2.415993 3.386140 0.000000 4.089238 5.042054 2.706554 3.557604 2.416088 1.394782 4.578701 2.789869 0.000000 2.768123 2.935358 5.735208 5.045743 3.394142 4.382970 1.387197 3.622994 5.339061 0.000000 2.768243 3.907474 4.032111 3.492905 3.394278 3.669531 1.387258 4.364796 4.789406 2.416074 0.000000 4.060877 4.299781 4.905197 5.077382 2.415917 2.789595 4.552018 1.394801 2.416051 4.735178 5.340914 0.000000 4.589441 5.190637 4.076148 4.762947 2.789880 2.415931 5.046836 2.416150 1.394924 5.487404 5.519862 1.395012 0.000000 4.069055 4.317850 6.367094 5.992116 4.556464 5.346878 2.402599 4.742917 6.176527 1.395046 2.789664 5.661902 6.315326 0.000000 4.069065 5.029377 4.889439 4.758820 4.556578 4.779621 2.402675 5.331110 5.708195 2.789948 1.394830 6.177478 6.343641 2.415971 0.000000 3.123385 4.521802 1.360004 1.233315 2.495645 1.457874 3.673394 3.766168 2.444931 4.907876 3.469156 4.246868 3.732783 5.774191 4.614079 0.000000 4.582987 5.194363 6.004027 5.873589 5.038084 5.514233 2.774251 5.490198 6.339513 2.416112 2.415908 6.318780 6.704421 1.394758 1.394904 5.651831 0.000000 2.902253 2.513116 5.690330 5.071134 2.173692 3.412587 3.487456 1.086467 3.875930 3.389213 4.687565 2.134602 3.387996 4.554495 5.588349 4.664566 5.532996 0.000000 4.969627 6.031578 2.435202 3.834774 3.413818 2.175338 5.398150 3.876144 1.086812 6.240692 5.385144 3.387179 2.133388 6.981711 6.228916 2.679045 6.976558 4.961874 0.000000 2.926254 2.544109 6.388016 5.568984 3.504192 4.709792 2.168222 3.390265 5.594541 1.085930 3.409811 4.539923 5.523915 2.138462 3.875618 5.440598 3.390086 2.845909 6.588417 0.000000 2.921830 4.280200 3.338861 2.702163 3.511560 3.462485 2.164957 4.708465 4.635005 3.407270 1.084977 5.627155 5.596613 3.874349 2.139853 2.845831 3.390543 5.187420 5.077892 4.321091 0.000000 4.907380 4.887173 5.958386 6.148090 3.400324 3.875717 5.332938 2.154291 3.400138 5.280473 6.212801 1.086122 2.153968 6.133318 6.952247 5.332921 6.916851 2.451103 4.278429 4.920470 6.598153 0.000000 5.675408 6.237916 4.718890 5.682696 3.875900 3.400327 6.074282 3.400082 2.154484 6.447653 6.486246 2.153897 1.086023 7.180487 7.215271 4.598452 7.536880 4.279481 2.449173 6.467664 6.552813 2.480177 0.000000 4.922540 4.916381 7.362052 7.024557 5.344883 6.219702 3.388363 5.295696 6.948175 2.154417 3.875780 6.135026 6.910401 1.086116 3.400102 6.770854 2.153850 4.947123 7.786901 2.457177 4.960441 6.437506 7.710823 0.000000 4.922464 5.999534 4.963946 5.076262 5.346529 5.337663 3.388400 6.213293 6.197835 3.876058 2.154224 6.966328 6.959358 3.400151 1.086115 4.942342 2.154101 6.568192 6.556625 4.961708 2.460160 7.780757 7.771676 4.296913 0.000000 5.669115 6.244805 6.798326 6.844218 6.065512 6.474824 3.860379 6.453780 7.205212 3.400410 3.400122 7.186493 7.534960 2.154099 2.154076 6.584951 1.086128 6.483397 7.779406 4.283096 4.284133 7.722663 8.294616 2.480678 2.480772 0.000000 4.877395 6.347797 0.980990 2.388896 4.379202 3.209097 5.034571 5.585932 3.666506 6.286749 4.319858 5.860696 5.046639 6.862573 5.121943 1.950688 6.360191 6.522156 3.315801 7.009824 3.449552 6.922374 5.668909 7.897570 5.028910 7.110646 0.000000 0.5910398 0.3685001 0.3228386 -9.94490 -9.94453 -9.93035 -9.92875 -9.92805 -9.92532 -9.92453 -9.91880 -9.91593 -9.91499 -9.91460 -9.91416 -7.79738 -5.81804 -5.81538 -5.80770 -1.05135 -0.96641 -0.96219 -0.82139 -0.80305 -0.73993 -0.72773 -0.70244 -0.69487 -0.64881 -0.62369 -0.57953 -0.56367 -0.56187 -0.53585 -0.50650 -0.48362 -0.45245 -0.44675 -0.42992 -0.42792 -0.42388 -0.41730 -0.40886 -0.40402 -0.39611 -0.38724 -0.36067 -0.35644 -0.34485 -0.34103 -0.33204 -0.32670 -0.32512 -0.31374 -0.29481 -0.26373 -0.25963 -0.24656 -0.24244 -0.23751 -0.21928 -0.18218 -0.09990 -0.06724 -0.04825 -0.04626 -0.01567 0.02348 0.02366 0.03674 0.05006 0.08833 0.10327 0.10914 0.11404 0.11915 0.12640 0.13043 0.13303 0.14492 0.15027 0.17310 0.17601 0.19260 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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5.157214 2.429048 2.839341 4.896177 1.413640 2.446386 5.121101 5.781168 0.000000 4.754587 5.219516 4.166332 4.894383 2.809938 2.458447 5.427994 2.451035 1.408565 5.902263 6.024117 1.415232 0.000000 4.159798 4.284415 7.257908 5.673896 4.876627 5.735393 2.419691 5.139751 6.676963 1.413647 2.844181 6.161951 6.858546 0.000000 4.228729 5.188911 5.961774 4.364070 4.912494 5.240114 2.418271 5.745965 6.309544 2.835995 1.416483 6.719747 6.966554 2.453598 0.000000 3.322679 4.829771 1.398853 1.258987 2.525268 1.481954 3.904395 3.817563 2.524742 5.141484 3.783122 4.321155 3.816495 6.066951 4.979068 0.000000 4.715792 5.254522 7.050001 5.503528 5.392909 5.961851 2.789836 5.923836 6.930413 2.450942 2.456923 6.883366 7.337073 1.415302 1.414677 5.996978 0.000000 2.797905 2.178739 5.823281 4.992080 2.144203 3.435785 3.659056 1.099699 3.928004 3.625282 4.904622 2.214043 3.466609 4.868945 5.878537 4.668057 5.862908 0.000000 5.168423 6.202978 2.367708 3.976651 3.425688 2.169925 5.744969 3.923014 1.093332 6.614366 5.866087 3.444171 2.183522 7.476701 6.832264 2.719198 7.571005 5.020588 0.000000 2.856885 2.291901 6.908477 5.312968 3.671816 4.914080 2.158902 3.617281 5.860306 1.097814 3.445812 4.821213 5.819640 2.210754 3.932269 5.575394 3.463790 3.017259 6.843059 0.000000 3.067092 4.543746 4.185866 2.273600 3.769761 3.822635 2.179755 4.981910 5.089564 3.456068 1.092888 5.994680 6.038300 3.936889 2.193188 3.156222 3.454239 5.328112 5.522281 4.333544 0.000000 4.984265 4.718559 6.104316 6.234127 3.421115 3.934787 5.668658 2.175866 3.439340 5.668395 6.650686 1.095457 2.182033 6.652107 7.504058 5.416562 7.501941 2.556557 4.352580 5.215301 6.962577 0.000000 5.848412 6.252025 4.795865 5.845376 3.904888 3.448851 6.471868 3.443345 2.171832 6.886615 7.022915 2.180895 1.094952 7.769007 7.893229 4.694644 8.229949 4.379310 2.516909 6.787693 7.028852 2.515003 0.000000 4.999071 4.815681 8.249569 6.726194 5.656427 6.600083 3.415706 5.694264 7.443189 2.175971 3.939707 6.643884 7.457771 1.095576 3.446592 7.059954 2.182326 5.286035 8.283372 2.552884 5.032363 6.977834 8.311030 0.000000 5.101035 6.196246 6.137589 4.682457 5.711706 5.824558 3.414219 6.643476 6.851651 3.931585 2.175551 7.542769 7.633793 3.446448 1.095661 5.341739 2.181328 6.869779 7.229532 5.027612 2.523311 8.371956 8.516625 4.352026 0.000000 5.811142 6.295548 7.923777 6.471736 6.435189 6.947450 3.885672 6.915190 7.843256 3.442578 3.447738 7.799567 8.225664 2.179253 2.178855 6.953965 1.095836 6.846585 8.433624 4.374882 4.359877 8.367907 9.063168 2.512031 2.510922 0.000000 5.149729 6.722290 0.994660 2.377438 4.470724 3.257657 5.563267 5.703293 3.749779 6.865226 5.056159 5.987189 5.157735 7.618341 6.054085 1.961745 7.265093 6.605626 3.328815 7.423640 4.173858 7.063836 5.785261 8.655951 6.082480 8.100040 0.000000 0.6027480 0.3279075 0.2735608 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 40856 LenC2= 7272 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1123.53136366684 -1122.99331007880 0.538053588041 -1123.68270713549 -0.689397056689 -1123.90720727316 -0.224500137667 -1123.98360931929 -0.076402046138 -1123.99298730814 -0.009377988851 -1123.99755636206 -0.004569053911 -1123.99815504993 -0.000598687871 -1123.99820629497 -0.000051245044 -1123.99821433047 -0.000008035494 -1123.99821646048 -0.000002130017 -1123.99831358370 -0.000097123220 -1123.99831366828 -0.000000084579 -1123.99831373245 -0.000000064169 -1123.99831386279 -0.000000130342 -1123.99831386976 -0.000000006964 -1123.99831387021 -0.000000000453 -1123.99831387029 -0.000000000081 -1123.99831387028 0.000000000017 -1123.99831387 19 1.121045298413e+03 -5.240811591340e+03 1.695662062962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.74840508e-01 7.27355674e-01 2.17714602e+00 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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017445358 0.119558644 -0.003329549 0.025838144 -0.130942068 -0.057266505 -0.008992494 0.010090312 0.027061546 0.011579504 0.015454255 -0.031315838 -0.018846461 -0.010934122 0.020934757 -0.003953380 0.004324049 0.005625780 0.010669938 0.005094051 0.017154684 0.004113467 -0.008387931 -0.004240831 -0.013471869 -0.004267314 0.013451534 0.003070001 -0.015559530 -0.001559414 -0.001843512 0.014454336 -0.001506036 -0.002285243 -0.007246462 0.003877210 -0.007940513 -0.001411935 0.006423088 0.005611625 -0.006406727 0.003199393 0.003275857 0.009444179 0.004897507 -0.001258979 -0.006649747 -0.000016896 0.009249413 0.002370632 0.008931960 0.006013720 -0.000787244 -0.007987940 0.001247006 0.006921797 -0.000702695 -0.004456928 -0.004459733 -0.007346350 -0.005020284 0.004270430 -0.004465776 -0.000336630 -0.005993998 0.001743114 -0.004617983 -0.000799477 0.004163460 0.003200107 -0.005168060 0.001716202 0.000915271 0.006019104 0.001858145 0.004946614 0.001063550 0.004331847 0.000738967 0.009949009 -0.005632397 0.130942068 0.022657756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.04628290430 -1124.04635791201 -0.000075007707 -1124.04635781052 0.000000101491 -1124.04629602063 0.000061789884 -1124.04629490198 0.000001118654 -1124.04629640535 -0.000001503374 -1124.04629635669 0.000000048661 -1124.04629642544 -0.000000068751 -1124.04629642696 -0.000000001517 -1124.04629642727 -0.000000000312 -1124.04629642733 -0.000000000057 -1124.04629643 11 1.119417317311e+03 -5.148474687144e+03 1.650751092642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.193101 -18.829589 -18.786067 -18.729076 -10.059407 -9.957147 -9.954976 -9.940352 -9.936085 -9.935895 -9.931628 -9.925552 -9.917667 -9.916880 -9.916348 -9.915773 -9.913364 -7.788780 -5.809126 -5.807696 -5.801570 -1.036564 -0.954863 -0.884075 -0.809062 -0.786876 -0.724148 -0.713168 -0.692824 -0.684530 -0.639988 -0.617690 -0.572802 -0.555623 -0.549830 -0.531057 -0.497847 -0.472294 -0.453215 -0.434557 -0.426645 -0.420091 -0.413774 -0.410881 -0.406371 -0.396141 -0.385499 -0.379740 -0.360449 -0.350463 -0.344340 -0.337974 -0.326528 -0.320254 -0.314379 -0.308412 -0.294381 -0.258859 -0.254984 -0.252066 -0.235538 -0.235004 -0.208174 -0.189946 -0.110951 -0.065443 -0.056613 -0.046701 -0.017264 -0.015906 -0.014226 -0.003877 0.024639 0.084654 0.097923 0.105294 0.112731 0.119209 0.122823 0.126932 0.135127 0.137621 0.154864 0.160480 0.176305 0.185063 0.193015 0.211987 0.214975 0.229809 0.238475 0.243704 0.249592 0.261072 0.267393 0.274667 0.275511 0.277921 0.304728 0.312390 0.317651 0.324894 0.336932 0.344949 0.346740 0.352534 0.354444 0.362428 0.368923 0.374831 0.380423 0.386822 0.391579 0.392908 0.401847 0.413109 0.414140 0.419906 0.429656 0.440166 0.449474 0.459474 0.468346 0.475013 0.489836 0.496961 0.508852 0.521711 0.556859 0.574648 0.581392 0.586242 0.595221 0.602309 0.608796 0.619510 0.633270 0.653454 0.659696 0.681067 0.697975 0.704178 0.716419 0.724580 0.753502 0.768380 0.779805 0.809002 0.819697 0.837929 0.859707 0.892899 0.900482 0.914096 0.958687 0.960195 0.969966 0.988406 1.004878 1.028902 1.035198 1.040273 1.081233 1.106722 1.130859 1.139597 1.165113 1.194054 1.240068 1.282221 1.306269 1.351509 1.432675 1.488352 1.563741 1.611235 1.731612 5.087962 5.146414 5.188813 7.555749 22.231510 22.290124 22.468725 22.538354 22.546167 22.552819 22.561745 22.635487 22.649760 22.667476 22.674072 22.756288 22.775219 41.444474 41.473866 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0.00612 0.06516 0.01121 0.02070 -0.00918 0.02009 0.01533 -0.00527 -0.01196 -0.00010 -0.00428 -0.00167 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74123 1.22703 0.98210 1.00183 1.13791 0.85197 1.79375 1.79728 1.79768 0.21074 0.20923 0.21069 0.64811 0.70122 0.69121 0.37082 0.33094 0.59939 1.13283 0.85899 0.97415 1.01865 1.20759 0.83430 1.22121 0.51304 0.31147 0.53712 1.13235 0.85938 0.95273 0.89225 1.19715 1.01112 1.23982 0.43164 0.23347 0.48075 1.13252 0.85916 0.97118 0.87415 1.06991 1.27092 1.03720 0.29764 0.42940 0.32864 1.17452 0.81372 0.74511 0.60336 0.80988 0.93341 0.78615 0.11564 0.13075 0.15955 1.17431 0.81392 0.75213 0.46336 0.88000 0.88179 0.85962 -0.08005 -0.02087 0.03197 1.17451 0.81389 0.74676 0.57226 0.80703 0.93729 0.79809 0.13106 0.01551 0.16603 1.17438 0.81405 0.75644 0.53974 0.85687 0.93927 0.82164 0.08420 0.07652 0.10808 1.17441 0.81400 0.75764 0.56420 0.84772 0.94766 0.80557 0.15739 0.07548 0.16628 1.17439 0.81408 0.75547 0.53519 0.84889 0.95368 0.81023 0.00646 0.19074 0.12228 1.17439 0.81407 0.75573 0.55039 0.86945 0.93067 0.81243 0.06441 0.14935 0.13684 1.17445 0.81410 0.76049 0.53566 0.83777 0.94612 0.80582 0.08004 0.13374 0.13611 1.17441 0.81415 0.75678 0.53140 0.86669 0.91112 0.82930 0.17094 -0.03838 0.19909 1.17443 0.81414 0.75667 0.52421 0.86169 0.92817 0.80986 0.12229 0.06965 0.16044 1.17443 0.81415 0.75667 0.52257 0.85452 0.93513 0.81078 0.06841 0.11375 0.16972 1.17463 0.81380 0.80623 0.25082 0.78257 0.89424 0.76450 0.11141 0.13697 0.15142 1.17443 0.81417 0.75777 0.52953 0.87373 0.90858 0.81651 0.17255 -0.02983 0.20657 0.49782 0.19042 0.51070 0.20807 0.50208 0.20205 0.50967 0.20089 0.51399 0.24344 0.51428 0.24650 0.51498 0.25080 0.51512 0.25286 0.51535 0.25399 0.47072 0.13892 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 S O O O C C C C C C C C C C C C C H H H H H H H H H H 0.696875 -0.609330 -0.430661 -0.270730 -0.272100 0.243808 -0.162439 -0.171192 -0.310353 -0.211419 -0.257732 -0.224307 -0.215494 -0.221543 -0.220123 0.113396 -0.224014 0.311764 0.281228 0.295876 0.289447 0.242562 0.239229 0.234222 0.232013 0.230663 0.390355 0.00000 -6.86153377e-01 8.64093649e-01 1.68006881e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7440 2.1963 4.2703 5.1089 -91.1033 -93.4556 -112.9772 0.8163 2.2393 -6.7706 8.0754 5.7231 -13.7985 0.8163 2.2393 -6.7706 -2.5848 50.9240 27.6133 -30.0515 0.7033 48.3163 -13.9591 17.3210 32.8497 8.0569 -3297.4406 -1221.0030 -830.6109 -11.0406 101.0665 -75.9369 -66.8136 47.7536 -68.7262 -703.1963 -650.2005 -429.4142 -43.8117 28.9464 25.4850 0 -1124.0462964 8.96E-9 4.884E-5 6.0038703,4.2550102,-10.2588805,0.6069232,1.6648887,-5.0338098 C01 [X(C13H10O3S1)] -0.6861534 0.8640936 1.6800688 @ -0.000165970 -0.000046973 -0.000066640 0.000018180 -0.000029787 -0.000029067 -0.000056961 0.000040045 -0.000069529 -0.000013548 -0.000005204 -0.000053945 0.000023697 0.000011709 -0.000022729 -0.000046415 0.000063844 -0.000059169 0.000163834 0.000112725 0.000115925 0.000017628 -0.000024763 0.000013837 -0.000022255 -0.000016156 -0.000032017 -0.000034464 -0.000027884 -0.000044372 -0.000035827 -0.000041285 0.000006354 0.000004123 0.000001003 -0.000011098 0.000007831 0.000017058 0.000018091 0.000017305 0.000026959 0.000021720 0.000000483 -0.000003202 0.000001827 0.000157091 -0.000069603 0.000183715 -0.000002984 -0.000000484 -0.000001731 -0.000006030 0.000004921 0.000018023 0.000009308 0.000002517 0.000007127 -0.000032559 -0.000001295 0.000017856 0.000006848 0.000010454 -0.000019604 -0.000003272 -0.000002696 0.000006068 -0.000000880 -0.000002863 0.000000257 -0.000000154 0.000004296 0.000007935 0.000003549 0.000005373 0.000000469 -0.000001487 0.000012444 0.000003452 -0.000007066 -0.000041151 -0.000012755 236.20229999999987 AuxInfo=1/0/N:17,14,15,13,12,10,11,9,8,7,6,5,16,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.3/rA:27S3O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s3s4s6;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036206 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.20229999999987 0 1 AuxInfo=1/0/N:17,14,15,13,12,10,11,9,8,7,6,5,16,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.3/rA:27S3O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s3s4s6;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31250.inp" -scrdir="/scratch/" chk=000036206-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036206 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000217 0.000066 0.049767 0.016621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.073607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.2599713594 198 460 198 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 236.20229999999987 AuxInfo=1/0/N:17,14,15,13,12,10,11,9,8,7,6,5,16,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.3/rA:27S3O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s3s4s6;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.673608 0.000000 4.715587 6.191124 0.000000 2.935567 4.590725 2.316558 0.000000 1.953236 2.794659 3.725697 2.955772 0.000000 3.001696 4.152961 2.404276 2.440907 1.418304 0.000000 1.929771 2.800574 5.217653 3.406608 2.921737 3.739988 0.000000 2.813406 2.833743 4.862796 4.354667 1.400323 2.461788 3.678197 0.000000 4.296969 5.193049 2.758729 3.701696 2.439821 1.423813 4.952966 2.829910 0.000000 2.824817 2.893694 6.437494 4.778183 3.669500 4.700525 1.404102 3.947516 5.729132 0.000000 2.927069 4.124554 4.914508 3.095763 3.715052 4.073452 1.407130 4.712257 5.288982 2.471361 0.000000 4.163878 4.216202 5.038188 5.157214 2.429048 2.839340 4.896177 1.413639 2.446386 5.121102 5.781168 0.000000 4.754587 5.219516 4.166333 4.894384 2.809939 2.458447 5.427994 2.451035 1.408565 5.902264 6.024117 1.415232 0.000000 4.159798 4.284415 7.257908 5.673896 4.876628 5.735393 2.419691 5.139752 6.676963 1.413647 2.844181 6.161952 6.858547 0.000000 4.228729 5.188911 5.961774 4.364070 4.912494 5.240114 2.418271 5.745965 6.309544 2.835995 1.416484 6.719747 6.966554 2.453597 0.000000 3.322679 4.829772 1.398854 1.258987 2.525268 1.481954 3.904394 3.817564 2.524742 5.141484 3.783121 4.321155 3.816495 6.066951 4.979068 0.000000 4.715792 5.254522 7.050001 5.503527 5.392909 5.961851 2.789836 5.923836 6.930413 2.450942 2.456923 6.883366 7.337073 1.415302 1.414676 5.996977 0.000000 2.797905 2.178739 5.823280 4.992080 2.144203 3.435785 3.659055 1.099699 3.928004 3.625282 4.904621 2.214043 3.466609 4.868946 5.878537 4.668057 5.862908 0.000000 5.168424 6.202979 2.367709 3.976651 3.425688 2.169925 5.744969 3.923014 1.093332 6.614367 5.866087 3.444171 2.183522 7.476702 6.832264 2.719199 7.571005 5.020587 0.000000 2.856885 2.291901 6.908477 5.312968 3.671816 4.914079 2.158902 3.617281 5.860306 1.097814 3.445812 4.821213 5.819640 2.210754 3.932268 5.575394 3.463790 3.017259 6.843059 0.000000 3.067092 4.543746 4.185866 2.273600 3.769760 3.822635 2.179755 4.981910 5.089563 3.456068 1.092888 5.994680 6.038300 3.936889 2.193188 3.156221 3.454238 5.328111 5.522281 4.333543 0.000000 4.984265 4.718559 6.104316 6.234127 3.421115 3.934787 5.668658 2.175866 3.439340 5.668396 6.650685 1.095457 2.182033 6.652108 7.504058 5.416562 7.501941 2.556557 4.352580 5.215301 6.962576 0.000000 5.848413 6.252026 4.795866 5.845376 3.904889 3.448851 6.471868 3.443346 2.171833 6.886615 7.022915 2.180895 1.094952 7.769008 7.893229 4.694645 8.229950 4.379310 2.516909 6.787694 7.028852 2.515003 0.000000 4.999072 4.815682 8.249569 6.726194 5.656428 6.600083 3.415706 5.694264 7.443189 2.175971 3.939707 6.643885 7.457772 1.095576 3.446592 7.059955 2.182327 5.286036 8.283372 2.552884 5.032363 6.977834 8.311030 0.000000 5.101034 6.196246 6.137589 4.682456 5.711706 5.824558 3.414219 6.643476 6.851651 3.931585 2.175552 7.542769 7.633793 3.446448 1.095661 5.341739 2.181327 6.869779 7.229532 5.027611 2.523311 8.371956 8.516625 4.352026 0.000000 5.811142 6.295547 7.923777 6.471736 6.435190 6.947450 3.885671 6.915190 7.843256 3.442578 3.447738 7.799567 8.225664 2.179253 2.178855 6.953965 1.095835 6.846585 8.433624 4.374881 4.359877 8.367907 9.063168 2.512031 2.510922 0.000000 5.149729 6.722290 0.994660 2.377438 4.470723 3.257658 5.563266 5.703293 3.749779 6.865226 5.056159 5.987189 5.157735 7.618341 6.054084 1.961744 7.265092 6.605625 3.328815 7.423640 4.173857 7.063836 5.785262 8.655951 6.082480 8.100039 0.000000 C13H10O3S 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 0 236.20229999999987 AuxInfo=1/0/N:17,14,15,13,12,10,11,9,8,7,6,5,16,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.3/rA:27S3O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s3s4s6;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6027480 0.3279075 0.2735608 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= 40856 LenC2= 7272 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 190 190 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1123.55987244932 -1122.50344411313 1.056428336183 -1123.46472581495 -0.961281701815 -1121.39795965439 2.066766160559 -1123.98062131547 -2.582661661085 -1123.99997070748 -0.019349392003 -1124.03710943166 -0.037138724182 -1124.04171709603 -0.004607664375 -1124.04455844913 -0.002841353093 -1124.04590728485 -0.001348835729 -1124.04613243122 -0.000225146367 -1124.04618187350 -0.000049442275 -1124.04618363984 -0.000001766345 -1124.04631414292 -0.000130503077 -1124.04631429900 -0.000000156077 -1124.04631418497 0.000000114022 -1124.04631447350 -0.000000288530 -1124.04631452542 -0.000000051913 -1124.04631452683 -0.000000001410 -1124.04631452694 -0.000000000114 -1124.04631452699 -0.000000000048 -1124.04631452699 0.000000000001 -1124.04631453 22 1.119417373382e+03 -5.148474930794e+03 1.650751271526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 4160749568 MDV= 3966535706 LenX= 3966535706 LenY= 3966496061 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022915. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.02D-14 1.19D-09 XBig12= 4.86D+02 8.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.02D-14 1.19D-09 XBig12= 2.00D+02 2.63D+00. 81 vectors produced by pass 2 Test12= 1.02D-14 1.19D-09 XBig12= 1.02D+00 1.22D-01. 81 vectors produced by pass 3 Test12= 1.02D-14 1.19D-09 XBig12= 7.30D-04 2.71D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.19D-09 XBig12= 2.03D-07 3.33D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.19D-09 XBig12= 2.02D-11 4.74D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.19D-09 XBig12= 3.06D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.060 -3.081 186.652 -5.986 2.393 116.657 344.233 11.504 438.289 -32.306 -3.272 241.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1214.800S Fri May 5 04:48:40 2017 -88.19310 -18.82959 -18.78606 -18.72907 -10.05940 -9.95715 -9.95498 -9.94035 -9.93608 -9.93589 -9.93162 -9.92555 -9.91767 -9.91688 -9.91635 -9.91577 -9.91336 -7.78878 -5.80912 -5.80769 -5.80157 -1.03657 -0.95486 -0.88407 -0.80906 -0.78687 -0.72415 -0.71317 -0.69282 -0.68453 -0.63999 -0.61769 -0.57280 -0.55562 -0.54983 -0.53106 -0.49785 -0.47229 -0.45321 -0.43456 -0.42664 -0.42009 -0.41377 -0.41088 -0.40637 -0.39614 -0.38550 -0.37974 -0.36045 -0.35046 -0.34434 -0.33797 -0.32653 -0.32025 -0.31438 -0.30841 -0.29438 -0.25886 -0.25498 -0.25206 -0.23554 -0.23500 -0.20817 -0.18994 -0.11094 -0.06545 -0.05661 -0.04670 -0.01727 -0.01590 -0.01423 -0.00387 0.02464 0.08466 0.09792 0.10530 0.11274 0.11921 0.12282 0.12693 0.13513 0.13763 0.15487 0.16049 0.17631 0.18508 0.19302 0.21199 0.21497 0.22980 0.23852 0.24371 0.24961 0.26108 0.26738 0.27467 0.27554 0.27793 0.30474 0.31238 0.31764 0.32490 0.33695 0.34495 0.34675 0.35254 0.35445 0.36244 0.36892 0.37485 0.38042 0.38682 0.39156 0.39291 0.40185 0.41309 0.41413 0.41991 0.42968 0.44017 0.44947 0.45947 0.46834 0.47501 0.48986 0.49697 0.50885 0.52170 0.55685 0.57468 0.58141 0.58626 0.59524 0.60231 0.60881 0.61950 0.63329 0.65350 0.65971 0.68110 0.69797 0.70413 0.71638 0.72459 0.75348 0.76836 0.77982 0.80900 0.81970 0.83792 0.85971 0.89291 0.90048 0.91409 0.95870 0.96022 0.96997 0.98844 1.00488 1.02891 1.03520 1.04026 1.08122 1.10670 1.13087 1.13960 1.16515 1.19406 1.24009 1.28221 1.30629 1.35152 1.43269 1.48837 1.56374 1.61125 1.73160 5.08790 5.14640 5.18885 7.55574 22.23151 22.29013 22.46873 22.53835 22.54617 22.55282 22.56175 22.63549 22.64976 22.66748 22.67408 22.75629 22.77522 41.44447 41.47387 41.53985 191.82171 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 S O O O C C C C C C C C C C C C C H H H H H H H H H H 0.696850 -0.609335 -0.430656 -0.270736 -0.272075 0.243751 -0.162427 -0.171163 -0.310342 -0.211369 -0.257704 -0.224287 -0.215492 -0.221502 -0.220172 0.113374 -0.224012 0.311779 0.281233 0.295871 0.289392 0.242547 0.239235 0.234199 0.232029 0.230659 0.390353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O C C C C C C C C C C C C C 0.696850 -0.609335 -0.040303 -0.270736 -0.272075 0.243751 -0.162427 0.140616 -0.029109 0.084502 0.031688 0.018260 0.023743 0.012697 0.011857 0.113374 0.006647 0.00000 7.78987263e-01 9.78157922e-01 -1.57373275e+00 1.98059998e+02 -3.08069320e+00 1.86651946e+02 -5.98579262e+00 2.39335206e+00 1.16657376e+02 -6.8257 -0.0022 -0.0013 0.0014 2.9179 6.9180 27.8605 41.8715 59.8181 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7746 41.8586 59.8125 113.8752 124.6890 135.7406 178.9225 193.4471 221.6502 234.5819 265.8929 314.3818 349.2438 405.1264 412.1085 426.9897 432.6188 474.0315 506.4807 517.0989 594.0059 598.3126 606.5208 633.2939 647.3513 687.3557 702.6823 753.4358 755.8828 764.2023 796.2899 801.1596 863.4260 915.7632 947.5934 975.2421 989.6749 992.3056 995.0684 1005.2256 1009.4606 1016.3605 1021.7375 1033.9416 1045.0185 1075.3455 1123.7437 1159.5974 1169.2096 1173.2808 1178.1850 1252.1196 1301.2912 1329.9586 1381.8934 1387.1843 1423.0060 1430.2466 1452.3037 1455.6821 1566.5664 1580.0831 1598.8682 1602.9758 1625.2758 3095.0245 3118.1362 3130.5171 3140.8179 3144.1996 3159.8777 3161.1901 3179.6484 3180.2611 3531.7750 5.1313 6.1024 5.2602 6.6796 5.2508 8.6572 5.2375 6.8991 5.8695 6.5745 8.8372 8.9902 10.0332 4.5649 3.9489 3.6524 7.9501 3.7308 6.3773 4.0196 1.2393 5.0579 6.4024 6.7531 6.8115 4.0082 2.4432 2.4439 3.0867 1.6744 15.1074 1.8415 1.2403 1.3750 1.3652 5.6537 2.8433 1.6015 1.5481 1.4061 4.1135 1.3987 4.9587 1.9401 1.9668 1.5623 1.5484 1.5466 1.0759 1.1552 1.1205 1.5050 1.3080 2.7464 9.0476 6.8638 2.3337 2.1973 2.1751 2.4101 6.2807 5.8476 6.8082 6.8980 8.3596 1.0900 1.0879 1.0871 1.0884 1.0928 1.0945 1.0985 1.0960 1.0973 1.0643 0.0023 0.0063 0.0111 0.0510 0.0481 0.0940 0.0988 0.1521 0.1699 0.2132 0.3681 0.5235 0.7210 0.4414 0.3951 0.3923 0.8767 0.4939 0.9639 0.6333 0.2576 1.0668 1.3877 1.5957 1.6818 1.1157 0.7108 0.8174 1.0391 0.5761 5.6440 0.6964 0.5448 0.6794 0.7222 3.1682 1.6408 0.9291 0.9031 0.8372 2.4696 0.8513 3.0500 1.2220 1.2655 1.0644 1.1520 1.2253 0.8666 0.9370 0.9164 1.3902 1.3050 2.8621 10.1796 7.7818 2.7842 2.6483 2.7029 3.0090 9.0814 8.6018 10.2543 10.4431 13.0103 6.1518 6.2318 6.2771 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