Gaussian 09 GINC-KIMIK2065 CBGUSER 000212003 EM64L-G09RevD.01 16-Nov-2017 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 208.19549999999992 0 1 AuxInfo=1/0/N:13,14,11,12,6,8,10,5,7,9,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27SO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s1s7;s1s5;s7;s9;s11;s12s13;s2s3s4;s6;s6;s8;s8;s10;s11;s12;s3;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22090.inp" -scrdir="/scratch/" chk=000212003.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212003 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 9 10 15 8 15 23 15 26 27 6 7 10 8 16 17 9 11 18 19 12 20 13 21 14 22 14 24 25 1.7498 1.7537 1.2211 1.4858 1.4207 1.0238 1.4172 1.0084 1.0147 1.4924 1.4659 1.3562 1.5405 1.1105 1.1132 1.4145 1.4045 1.1173 1.1133 1.3936 1.0777 1.3925 1.0879 1.394 1.0882 1.4088 1.0894 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 15 15 15 26 6 6 7 5 5 5 8 8 16 5 5 9 3 3 3 6 6 18 1 1 7 1 1 5 7 7 13 9 9 14 11 11 14 12 12 13 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 15 23 23 26 27 27 7 10 10 8 16 17 16 17 17 9 11 11 6 18 19 18 19 19 7 12 12 5 20 20 13 21 21 14 22 22 14 24 24 13 25 25 3 4 4 92.6784 116.5163 113.3228 117.6964 120.2734 115.3583 113.3667 122.2669 124.6688 113.0566 111.9163 110.3403 110.7874 109.4779 109.375 104.6905 112.3011 128.7714 118.9275 113.1116 108.733 107.0994 109.4118 110.7524 107.552 110.0454 127.5936 122.361 111.9182 119.8503 128.228 119.0729 120.2683 120.6585 117.8127 121.1415 121.0458 121.0389 119.8195 119.1416 120.7869 119.8701 119.343 123.4081 120.9817 115.6025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 9 9 15 15 15 23 23 23 8 8 23 23 26 26 27 27 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 11 11 5 5 9 9 1 1 7 7 7 7 21 21 9 9 22 22 11 11 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 10 10 8 8 8 8 8 8 15 15 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 12 5 20 6 18 19 6 18 19 2 4 2 4 2 3 2 3 8 16 17 8 16 17 9 11 9 11 1 20 1 20 3 18 19 3 18 19 3 18 19 1 12 1 12 13 21 13 21 14 22 14 22 14 24 14 24 13 25 13 25 12 25 12 25 0.1609 -179.9387 -0.121 -179.4984 80.3057 -41.4501 -157.3941 -61.0244 177.2198 61.2758 15.5417 -165.4591 155.1488 -25.8521 155.7084 -23.3171 14.0004 -165.0251 79.0318 -43.1406 -158.6094 -99.89 137.9376 22.4688 -178.9597 1.1329 0.0765 -179.8308 179.0564 -1.6309 0.0473 179.3599 63.0894 -175.5368 -57.1477 -174.2464 -52.8726 65.5164 -60.0719 61.3019 179.6909 -0.1626 179.9308 179.7549 -0.1517 -179.9422 0.2467 0.1557 -179.6554 -179.8529 0.0638 0.0363 179.953 -0.0517 -179.9713 179.7586 -0.1611 0.0724 179.9819 -179.8443 0.0652 -0.0656 -179.9756 179.8546 -0.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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= 7021 NPrTT= 35330 LenC2= 6382 LenP2D= 21203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.47D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00295 0.00524 0.00854 0.00973 0.01404 0.01441 0.01451 0.01664 0.01710 0.01847 0.02042 0.02078 0.02084 0.02122 0.02144 0.02169 0.02218 0.03418 0.04058 0.04211 0.05298 0.05377 0.05506 0.09291 0.09421 0.12823 0.12886 0.14787 0.15784 0.15866 0.15999 0.16001 0.16002 0.16017 0.16107 0.21306 0.22023 0.22047 0.22192 0.22659 0.22756 0.24451 0.24738 0.24869 0.25342 0.25555 0.27359 0.28834 0.29689 0.32008 0.32248 0.32295 0.32557 0.33580 0.34457 0.34885 0.34918 0.35036 0.35111 0.35918 0.36856 0.38981 0.42024 0.42751 0.43605 0.43684 0.44350 0.45473 0.45597 0.46264 0.46500 0.48530 0.54541 0.88977 RFO step: Lambda=-5.31044801D-08. 1 2 3 0.00211250 0.00000183 0.00000000 0.00000290 0.00000277 0.00000277 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.43089 3.42163 2.40057 2.77011 2.63878 1.92909 2.64049 1.92315 1.92087 2.85896 2.76515 2.60817 2.94926 2.09353 2.08664 2.70571 2.68870 2.08457 2.08913 2.66326 2.05898 2.65942 2.07101 2.66724 2.06888 2.68796 2.06999 2.06991 1.55833 2.10266 2.05541 2.09566 2.15954 2.03576 2.07956 2.16010 2.16446 1.95753 1.96651 1.92318 1.93280 1.89013 1.88000 1.86779 1.97567 2.24230 2.06519 1.97300 1.87030 1.89903 1.89800 1.92493 1.89652 1.94135 2.20729 2.13452 1.99188 2.06194 2.22915 2.09121 2.09390 2.09804 2.06294 2.11558 2.10466 2.10705 2.09091 2.08522 2.10546 2.08654 2.09118 2.14558 2.13024 2.00735 0.00485 3.13844 -0.00621 -3.12723 1.57209 -0.51872 -2.56633 -1.31138 2.88100 0.83339 0.06479 -3.08131 2.94231 -0.20379 3.01395 -0.12317 0.01215 -3.12498 1.35918 -0.75394 -2.81705 -1.72803 2.44204 0.37893 -3.09490 0.05464 -0.00198 -3.13563 3.09862 -0.06591 0.00584 3.12450 1.09046 -3.11789 -1.03985 -3.06087 -0.98603 1.09201 -1.04647 1.02838 3.10641 -0.00269 -3.13667 3.13184 -0.00213 3.13586 0.00378 0.00256 -3.12952 -3.13349 0.00562 -0.00073 3.13839 -0.00019 -3.13881 3.13187 -0.00675 0.00317 3.14081 -3.13596 0.00168 -0.00277 -3.14040 3.13586 -0.00177 0.00007 0.00003 -0.00005 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00018 0.00015 0.00007 0.00009 0.00004 0.00003 0.00000 0.00000 0.00003 -0.00007 -0.00001 0.00005 -0.00001 -0.00003 -0.00005 -0.00001 0.00002 -0.00003 -0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00008 0.00003 -0.00019 -0.00019 0.00006 0.00004 0.00007 -0.00009 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00008 0.00013 0.00006 -0.00003 -0.00003 -0.00002 0.00007 0.00001 -0.00010 -0.00002 0.00006 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00008 0.00010 -0.00025 -0.00017 0.00028 0.00021 -0.00024 -0.00016 -0.00027 0.00001 0.00009 -0.00002 -0.00040 -0.00061 -0.00061 -0.00082 -0.00088 -0.00068 -0.00048 -0.00027 0.00012 0.00014 -0.00001 0.00009 0.00010 -0.00005 0.00002 0.00014 0.00005 0.00016 -0.00021 -0.00013 -0.00024 -0.00016 -0.00049 -0.00048 -0.00048 -0.00052 -0.00051 -0.00051 -0.00040 -0.00039 -0.00039 0.00017 0.00009 0.00006 -0.00001 -0.00011 -0.00008 0.00001 0.00004 -0.00009 -0.00004 0.00000 0.00005 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00017 0.00007 -0.00010 -0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00005 -0.00003 0.00003 -0.00012 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00004 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00008 -0.00006 -0.00009 -0.00011 0.00011 0.00002 0.00005 -0.00008 0.00003 -0.00001 0.00009 -0.00011 0.00005 0.00004 -0.00006 0.00001 -0.00001 0.00000 -0.00008 -0.00019 -0.00010 0.00026 0.00008 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00008 0.00017 -0.00025 -0.00010 -0.00004 0.00012 0.00017 0.00110 0.00095 0.00108 0.00209 0.00195 0.00207 0.00061 0.00072 -0.00040 -0.00029 0.00040 0.00030 0.00026 0.00016 -0.00021 -0.00032 -0.00024 -0.00029 -0.00041 -0.00033 -0.00005 -0.00005 0.00003 0.00002 -0.00003 -0.00008 -0.00011 -0.00016 -0.00175 -0.00187 -0.00163 -0.00161 -0.00173 -0.00149 -0.00163 -0.00175 -0.00151 0.00007 0.00000 0.00007 0.00001 -0.00001 -0.00006 -0.00002 -0.00006 -0.00007 -0.00002 0.00000 0.00006 0.00001 0.00001 0.00006 0.00005 -0.00001 0.00001 -0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00040 0.00024 0.00004 0.00006 0.00007 0.00005 0.00000 0.00002 -0.00002 0.00008 -0.00010 0.00001 -0.00007 0.00000 -0.00002 -0.00006 0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00000 -0.00002 -0.00027 -0.00029 0.00019 0.00007 0.00012 -0.00017 0.00005 -0.00005 0.00008 -0.00011 0.00006 -0.00005 0.00007 0.00007 -0.00004 -0.00003 -0.00010 -0.00012 -0.00008 0.00016 0.00006 0.00008 -0.00001 -0.00005 0.00007 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00005 0.00009 -0.00015 -0.00035 -0.00021 0.00041 0.00038 0.00086 0.00080 0.00081 0.00210 0.00204 0.00205 0.00022 0.00011 -0.00102 -0.00112 -0.00048 -0.00038 -0.00021 -0.00011 -0.00009 -0.00019 -0.00026 -0.00020 -0.00031 -0.00038 -0.00003 0.00008 0.00007 0.00018 -0.00024 -0.00022 -0.00035 -0.00032 -0.00224 -0.00235 -0.00211 -0.00213 -0.00223 -0.00199 -0.00204 -0.00214 -0.00190 0.00023 0.00010 0.00013 0.00000 -0.00012 -0.00014 -0.00001 -0.00002 -0.00015 -0.00005 0.00000 0.00011 0.00001 0.00000 0.00003 0.00002 0.00000 0.00004 -0.00010 -0.00006 -0.00001 -0.00005 0.00001 -0.00003 3.43129 3.42188 2.40062 2.77016 2.63885 1.92914 2.64048 1.92316 1.92085 2.85904 2.76506 2.60818 2.94919 2.09353 2.08661 2.70566 2.68872 2.08457 2.08910 2.66323 2.05899 2.65942 2.07101 2.66727 2.06888 2.68797 2.06999 2.06991 1.55821 2.10266 2.05540 2.09539 2.15925 2.03595 2.07963 2.16022 2.16429 1.95758 1.96647 1.92326 1.93269 1.89019 1.87996 1.86786 1.97574 2.24226 2.06516 1.97290 1.87018 1.89894 1.89816 1.92499 1.89661 1.94133 2.20724 2.13458 1.99190 2.06187 2.22920 2.09121 2.09388 2.09806 2.06290 2.11560 2.10467 2.10704 2.09090 2.08524 2.10546 2.08651 2.09121 2.14564 2.13033 2.00720 0.00450 3.13823 -0.00580 -3.12685 1.57294 -0.51792 -2.56552 -1.30928 2.88304 0.83544 0.06501 -3.08120 2.94130 -0.20491 3.01347 -0.12355 0.01193 -3.12509 1.35909 -0.75412 -2.81731 -1.72823 2.44174 0.37855 -3.09492 0.05472 -0.00190 -3.13545 3.09838 -0.06612 0.00549 3.12418 1.08822 -3.12023 -1.04196 -3.06299 -0.98826 1.09001 -1.04850 1.02624 3.10450 -0.00246 -3.13657 3.13198 -0.00214 3.13575 0.00364 0.00256 -3.12954 -3.13365 0.00557 -0.00072 3.13850 -0.00018 -3.13882 3.13190 -0.00674 0.00317 3.14086 -3.13606 0.00162 -0.00277 -3.14045 3.13587 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.009022 0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.735897e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 9 10 15 8 15 23 15 26 27 6 7 10 8 16 17 9 11 18 19 12 20 13 21 14 22 14 24 25 1.8155 1.8107 1.2703 1.4659 1.3964 1.0208 1.3973 1.0177 1.0165 1.5129 1.4633 1.3802 1.5607 1.1079 1.1042 1.4318 1.4228 1.1031 1.1055 1.4093 1.0896 1.4073 1.0959 1.4114 1.0948 1.4224 1.0954 1.0953 -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 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 9 8 8 15 15 15 26 6 6 7 5 5 5 8 8 16 5 5 9 3 3 3 6 6 18 1 1 7 1 1 5 7 7 13 9 9 14 11 11 14 12 12 13 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 15 23 23 26 27 27 7 10 10 8 16 17 16 17 17 9 11 11 6 18 19 18 19 19 7 12 12 5 20 20 13 21 21 14 22 22 14 24 24 13 25 25 3 4 4 89.2856 120.4735 117.7666 120.0725 123.7324 116.6407 119.1501 123.7646 124.0145 112.1579 112.6729 110.1901 110.7412 108.2963 107.7162 107.0163 113.1975 128.4744 118.3267 113.0446 107.1602 108.8062 108.7471 110.2902 108.6627 111.231 126.4685 122.2988 114.1266 118.1402 127.7209 119.8175 119.9716 120.2087 118.1979 121.2136 120.5884 120.7249 119.8003 119.4746 120.6339 119.5501 119.8156 122.9329 122.0538 115.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 9 9 15 15 15 23 23 23 8 8 23 23 26 26 27 27 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 11 11 5 5 9 9 1 1 7 7 7 7 21 21 9 9 22 22 11 11 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 9 9 10 10 8 8 8 8 8 8 15 15 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.19549999999992 AuxInfo=1/0/N:13,14,11,12,6,8,10,5,7,9,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27SO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s1s7;s1s5;s7;s9;s11;s12s13;s2s3s4;s6;s6;s8;s8;s10;s11;s12;s3;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427249 0.000000 4.807940 2.328073 0.000000 5.856219 2.298103 2.401488 0.000000 2.586589 4.481956 3.042673 4.759541 0.000000 4.040405 3.419104 2.525370 4.366598 1.492358 0.000000 2.599868 5.736357 4.001608 5.954632 1.465936 2.590747 0.000000 4.852848 2.791606 1.485812 3.736537 2.513225 1.540459 3.320694 0.000000 1.749777 6.731025 4.884738 6.542991 2.392396 3.800557 1.414514 4.519684 0.000000 1.753729 4.770607 3.450023 4.530412 1.356191 2.523673 2.354879 3.448595 2.534577 0.000000 3.938238 6.304588 4.601268 6.820220 2.588445 3.146663 1.404462 3.609767 2.428011 3.709929 0.000000 2.824749 8.017417 6.059875 7.799283 3.714722 5.031954 2.460353 5.639700 1.393628 3.917883 2.840275 0.000000 4.501014 7.647062 5.814158 8.020262 3.816295 4.532613 2.410864 4.915757 2.765399 4.743446 1.392510 2.436832 0.000000 4.067283 8.406655 6.444884 8.452948 4.254746 5.311419 2.801424 5.787365 2.387115 4.827925 2.438574 1.394002 1.408751 0.000000 5.622929 1.221095 1.420722 1.417227 3.954412 3.231294 5.153287 2.472033 5.998743 4.102051 5.845200 7.263235 7.120966 7.742919 0.000000 4.667923 4.122424 3.468456 5.383991 2.147628 1.110455 2.796034 2.178740 4.126869 3.327774 2.933638 5.203310 4.289884 5.251668 4.154501 0.000000 4.395961 2.943944 2.784484 4.041385 2.155373 1.113229 3.485871 2.179476 4.530791 2.692862 4.187843 5.843568 5.561305 6.260195 2.979122 1.760505 0.000000 5.907610 2.469602 2.126556 4.020212 3.468629 2.182974 4.278722 1.117279 5.554044 4.414462 4.370665 6.645963 5.671226 6.679247 2.619984 2.466274 2.520702 0.000000 4.938432 3.789406 2.102370 4.499427 2.765293 2.197260 3.060590 1.113346 4.262994 3.845155 3.026443 5.181175 4.193093 5.134686 3.352056 2.567210 3.111772 1.799476 0.000000 2.473508 4.388109 3.494241 3.996104 2.193016 2.897220 3.400705 3.758594 3.580745 1.077651 4.714865 4.946156 5.804267 5.901216 3.767113 3.796456 2.650710 4.600356 4.388254 0.000000 4.764289 5.890686 4.421685 6.737962 2.877997 2.881150 2.167089 3.186736 3.419908 4.179514 1.087884 3.928142 2.160445 3.426384 5.603280 2.413338 3.935684 3.717460 2.587330 5.069336 0.000000 3.057925 8.827595 6.851374 8.400117 4.558258 5.956940 3.447352 6.577505 2.166822 4.495554 3.928516 1.088246 3.428301 2.166159 8.008068 6.197485 6.690272 7.618083 6.155668 5.437473 5.016384 0.000000 4.049873 3.183821 1.023756 2.581650 2.774654 2.798156 3.620250 2.111909 4.253292 2.927843 4.409090 5.408265 5.512339 5.938838 2.102039 3.822519 3.151626 3.008775 2.444644 3.054034 4.474225 6.104919 0.000000 5.589617 8.255765 6.489831 8.788695 4.727763 5.226497 3.401105 5.479977 3.854626 5.755140 2.152806 3.414029 1.089394 2.160103 7.807341 4.828610 6.278798 6.092656 4.659789 6.799029 2.488985 4.316787 6.291627 0.000000 4.970833 9.462644 7.461462 9.472370 5.343633 6.384693 3.890597 6.811342 3.381130 5.876041 3.416140 2.154664 2.162259 1.089368 8.784101 6.278435 7.342566 7.678705 6.092829 6.942747 4.314073 2.497809 6.938315 2.473082 0.000000 5.773476 3.168648 2.607654 1.008432 4.979090 4.813085 6.015971 4.077829 6.461699 4.685707 6.890490 7.630062 7.983873 8.312334 2.113395 5.867770 4.670500 4.512588 4.639357 4.258561 6.909143 8.160036 2.486161 8.764583 9.283644 0.000000 6.760695 2.495220 3.291163 1.014671 5.654575 5.143581 6.904869 4.529556 7.513500 5.398170 7.757099 8.789235 8.986654 9.447884 2.066357 6.106404 4.676829 4.626805 5.349507 4.754930 7.616408 9.382867 3.583408 9.737352 10.474280 1.690604 0.000000 1.0845779 0.2973748 0.2539079 -9.93714 -9.93360 -9.92749 -9.91964 -9.91831 -9.91650 -9.91204 -9.91148 -9.90883 -9.90576 -7.71720 -5.73921 -5.73385 -5.72810 -0.97422 -0.84568 -0.83512 -0.81357 -0.77008 -0.72845 -0.68734 -0.67125 -0.64496 -0.58320 -0.56771 -0.53949 -0.53253 -0.51058 -0.50417 -0.46777 -0.44361 -0.43974 -0.43116 -0.41209 -0.39741 -0.39406 -0.39031 -0.37049 -0.36042 -0.35719 -0.34990 -0.34367 -0.32941 -0.31486 -0.30214 -0.29985 -0.29674 -0.25819 -0.23011 -0.22215 -0.21746 -0.20903 -0.19711 -0.06071 -0.03712 0.00341 0.00868 0.01371 0.04803 0.05809 0.08937 0.09345 0.10612 0.11285 0.11712 0.12148 0.12579 0.13486 0.13622 0.14034 0.14463 0.15796 0.16731 0.18300 0.19029 0.20699 0.22212 0.22688 0.24047 0.24993 0.25634 0.26123 0.26448 0.27432 0.30081 0.30480 0.31743 0.32599 0.32993 0.33925 0.34370 0.35053 0.35574 0.35990 0.36758 0.37558 0.38649 0.38813 0.39692 0.40295 0.40662 0.41648 0.42187 0.42575 0.45514 0.45874 0.46976 0.47298 0.50292 0.50958 0.51231 0.52513 0.54263 0.55056 0.56897 0.58104 0.58909 0.60787 0.61550 0.61965 0.63253 0.65465 0.68877 0.69809 0.71401 0.73593 0.74867 0.76698 0.78831 0.80125 0.81425 0.85808 0.87965 0.89318 0.91896 0.92424 0.94109 0.95956 0.96602 0.98214 0.99359 1.00070 1.02396 1.05777 1.12375 1.12634 1.13205 1.14100 1.15586 1.19098 1.22354 1.27784 1.30734 1.34667 1.38450 1.46895 1.47599 1.68470 5.09393 5.12946 5.25226 7.47626 22.29735 22.37241 22.49079 22.56432 22.56940 22.58811 22.65274 22.67172 22.69085 22.74157 22.79954 31.44823 31.48589 41.55562 191.74964 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11293 -18.72672 -14.01506 -14.01018 -10.02140 -9.93714 -9.93360 -9.92749 -9.91964 -9.91831 -9.91650 -9.91204 -9.91148 -9.90883 -9.90576 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0.000000 2.688185 4.636845 3.068193 4.946209 0.000000 4.152683 3.558414 2.524997 4.519222 1.512895 0.000000 2.688677 5.870743 4.016797 6.057242 1.463257 2.625014 0.000000 4.974799 2.838266 1.465878 3.721467 2.558297 1.560682 3.374807 0.000000 1.815549 6.871749 4.911356 6.663510 2.416960 3.853119 1.431801 4.585042 0.000000 1.810651 4.928134 3.482192 4.783916 1.380184 2.555368 2.359963 3.497262 2.548078 0.000000 4.038954 6.444626 4.629253 6.882055 2.599243 3.193206 1.422798 3.677876 2.451054 3.735450 0.000000 2.885162 8.159765 6.094909 7.891163 3.749249 5.095365 2.488523 5.714433 1.409338 3.948006 2.860629 0.000000 4.607277 7.789502 5.853173 8.065462 3.846994 4.594831 2.448697 4.994357 2.802229 4.785785 1.407307 2.461991 0.000000 4.155461 8.552724 6.487216 8.513479 4.294351 5.381922 2.841531 5.870464 2.420386 4.871567 2.459516 1.411442 1.422407 0.000000 5.790586 1.270328 1.396383 1.397286 4.095671 3.357288 5.247485 2.484922 6.099600 4.262524 5.930755 7.355130 7.201920 7.828885 0.000000 4.796306 4.254935 3.451967 5.514797 2.161741 1.107850 2.837737 2.179137 4.191457 3.365249 2.981347 5.278093 4.354538 5.329789 4.262233 0.000000 4.483221 3.100289 2.758383 4.259900 2.165951 1.104200 3.508615 2.168825 4.571010 2.709450 4.229460 5.897893 5.619897 6.324872 3.132796 1.778361 0.000000 6.004561 2.442535 2.078420 3.937411 3.492487 2.181558 4.337176 1.103108 5.617213 4.428467 4.468137 6.728924 5.783901 6.785969 2.569747 2.470967 2.476119 0.000000 5.097904 3.801489 2.101384 4.424930 2.818677 2.203302 3.135390 1.105522 4.357992 3.915472 3.101437 5.284696 4.281839 5.238288 3.325674 2.535576 3.091962 1.794297 0.000000 2.515252 4.549106 3.535235 4.336890 2.220845 2.920378 3.415853 3.801075 3.606315 1.089564 4.749886 4.988982 5.857283 5.957103 3.959377 3.825218 2.654679 4.593245 4.453009 0.000000 4.873971 6.033496 4.455969 6.793747 2.887354 2.922432 2.187090 3.257444 3.450147 4.209618 1.095930 3.956501 2.175685 3.452505 5.691730 2.445439 3.976004 3.831622 2.647269 5.106794 0.000000 3.100384 8.974615 6.894432 8.506792 4.603822 6.028513 3.482105 6.658256 2.187243 4.534434 3.955425 1.094804 3.456461 2.182525 8.106700 6.281363 6.752837 7.702236 6.268154 5.489630 5.051279 0.000000 4.296926 3.242855 1.020829 2.537014 2.981752 2.954236 3.746115 2.141298 4.394204 3.181211 4.489936 5.521074 5.581539 6.024381 2.102514 3.937648 3.312985 2.984223 2.433100 3.341658 4.544870 6.229315 0.000000 5.701925 8.391410 6.529781 8.807666 4.758380 5.286476 3.441695 5.557493 3.897541 5.800744 2.170859 3.447615 1.095391 2.180918 7.877168 4.887838 6.337552 6.215865 4.740258 6.854482 2.503121 4.353183 6.338296 0.000000 5.051533 9.609813 7.509369 9.519002 5.389059 6.462393 3.936823 6.901657 3.416074 5.923264 3.446873 2.171842 2.184574 1.095347 8.866305 6.365392 7.414559 7.797699 6.204403 7.002253 4.350448 2.508781 7.014040 2.506001 0.000000 5.811402 3.261110 2.590146 1.017685 5.030139 4.873006 5.983911 4.053732 6.420313 4.769011 6.843485 7.561867 7.913856 8.233254 2.137149 5.911823 4.775237 4.470242 4.569973 4.421790 6.883223 8.095357 2.365445 8.684935 9.190477 0.000000 6.911723 2.532863 3.270555 1.016478 5.801346 5.277859 6.986355 4.536450 7.596528 5.575787 7.823548 8.852798 9.038376 9.499766 2.063820 6.236007 4.862626 4.582149 5.309576 4.992954 7.691184 9.451821 3.546186 9.774710 10.514656 1.754046 0.000000 1.0270674 0.2864948 0.2466940 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= 176 176 176 176 176 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 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= 7021 NPrTT= 35330 LenC2= 6349 LenP2D= 21036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.09D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.93057191398 -1007.88955834528 0.041013568701 -1008.19855138677 -0.308993041492 -1008.15375388583 0.044797500939 -1008.26961263684 -0.115858751006 -1008.29855418418 -0.028941547343 -1008.29972089214 -0.001166707959 -1008.29983657036 -0.000115678219 -1008.29984931176 -0.000012741394 -1008.29989251007 -0.000043198314 -1008.29989252751 -0.000000017438 -1008.29989274656 -0.000000219055 -1008.29989280612 -0.000000059557 -1008.29989283154 -0.000000025417 -1008.29989283207 -0.000000000529 -1008.29989283208 -0.000000000011 -1008.29989283210 -0.000000000021 -1008.29989283 17 1.004905590152e+03 -4.453768102179e+03 1.397481853552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.10127329e-01 3.80588927e-01 8.95679514e-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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008123652 0.049744403 0.002856426 -0.028495414 -0.037380852 -0.043347009 -0.003771481 0.001047324 -0.013000310 0.004792952 -0.007767882 0.001900670 0.007916039 -0.025276968 -0.001778271 -0.007176560 -0.003210072 -0.014203391 -0.015235814 0.001059585 -0.004782264 -0.006706193 -0.012747618 0.011421216 -0.000848933 -0.007805265 0.000192827 -0.005704720 0.004160836 -0.000671743 -0.003356460 -0.006801692 -0.001159587 0.006243242 0.008454991 0.002044661 0.004570502 -0.010281461 0.001466534 0.009669088 -0.002583607 0.003525280 0.024559548 0.034907688 0.042439061 0.000131182 -0.000251493 0.002942696 0.001305883 -0.001381525 0.005255022 0.003295133 0.008599456 0.003694628 -0.002483930 0.001626738 -0.003826977 -0.005632983 0.004024288 -0.002801055 -0.002348634 -0.004531971 -0.001031220 0.002846026 0.003374741 0.000990271 -0.001563225 0.001896048 0.003628272 0.001585081 -0.003822821 0.000519568 0.003857106 0.000113778 0.001388656 0.008613473 0.005335650 0.009481594 -0.004184559 -0.000502298 -0.007145557 0.049744403 0.012765801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.31331231197 -1008.31333704843 -0.000024736459 -1008.31333673912 0.000000309309 -1008.31333719948 -0.000000460361 -1008.31333723220 -0.000000032713 -1008.31333724207 -0.000000009876 -1008.31333724239 -0.000000000319 -1008.31333724242 -0.000000000031 -1008.31333724243 -0.000000000013 -1008.31333724 9 1.004232549979e+03 -4.422099575134e+03 1.382131819767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.115681 -18.717724 -14.017209 -14.013462 -10.021034 -9.943789 -9.934409 -9.932635 -9.924744 -9.923145 -9.920001 -9.916116 -9.915188 -9.913104 -9.907379 -7.717157 -5.739283 -5.734744 -5.728053 -0.946677 -0.843129 -0.819276 -0.811625 -0.759361 -0.721210 -0.684359 -0.664651 -0.644260 -0.586734 -0.561920 -0.539203 -0.536259 -0.509211 -0.506400 -0.477671 -0.441353 -0.434826 -0.428027 -0.413349 -0.394648 -0.391506 -0.386371 -0.362239 -0.357705 -0.354051 -0.343105 -0.338894 -0.329796 -0.315702 -0.303897 -0.300327 -0.293719 -0.255513 -0.219988 -0.219439 -0.210648 -0.203613 -0.195853 -0.064097 -0.041950 -0.007787 0.000576 0.015053 0.039655 0.044089 0.084179 0.088825 0.100471 0.110125 0.111458 0.122181 0.122667 0.132557 0.135347 0.139290 0.147038 0.157539 0.166824 0.179675 0.189155 0.210016 0.219134 0.223438 0.237078 0.246262 0.251346 0.258186 0.261361 0.274878 0.289739 0.298658 0.318166 0.326415 0.328993 0.336030 0.339476 0.344465 0.352484 0.354866 0.366149 0.374626 0.380815 0.384816 0.393407 0.399476 0.403530 0.407527 0.415562 0.417820 0.448754 0.453048 0.459623 0.468195 0.493317 0.499595 0.503394 0.514548 0.524458 0.542962 0.562121 0.575005 0.584210 0.602287 0.604536 0.617288 0.627165 0.655531 0.676520 0.690215 0.711555 0.731562 0.750345 0.770413 0.802419 0.807249 0.814389 0.839131 0.873850 0.896020 0.912883 0.914488 0.933500 0.954684 0.967212 0.986514 0.996064 1.013642 1.040614 1.071472 1.111250 1.123597 1.130108 1.145779 1.152379 1.183088 1.217527 1.266941 1.296623 1.346194 1.372681 1.460205 1.476321 1.686038 5.092390 5.122497 5.229240 7.454807 22.293232 22.358774 22.488542 22.563812 22.565456 22.584380 22.640519 22.658863 22.680401 22.730697 22.780284 31.443797 31.480388 41.560403 191.718543 121.095950 29.118247 22.046544 22.046709 15.961671 15.953158 15.959099 15.954245 15.953061 15.954794 15.955151 15.954676 15.956379 15.956012 15.956541 18.392196 17.454013 17.459816 17.471049 2.344162 2.176830 1.648253 1.933896 1.589310 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0.00989 0.01583 -0.00130 -0.00037 -0.00311 -0.03670 -0.01215 -0.02044 0.00140 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22733 0.97809 1.00706 1.08843 0.85243 1.79273 1.79728 1.80546 0.21137 0.21053 0.20984 0.63064 0.69179 0.78819 0.40430 0.50592 0.80530 1.13251 0.85924 0.97051 0.85076 1.20396 1.12442 1.05759 0.39434 0.38004 0.33392 1.15912 0.83127 0.82227 0.68036 0.95909 1.04739 1.11530 0.12413 0.26319 0.37050 1.15909 0.83139 0.82014 0.71922 1.00671 1.06608 1.07832 0.27117 0.34806 0.34871 1.17437 0.81396 0.75429 0.33485 0.88422 0.90371 0.80490 -0.15802 -0.19850 0.15035 1.17425 0.81416 0.72181 0.69104 0.89494 0.89860 0.88597 0.14969 0.18283 0.12811 1.17434 0.81379 0.75127 0.46406 0.89024 0.91103 0.81161 -0.05498 -0.32462 0.17256 1.17433 0.81427 0.73248 0.63460 0.91184 0.84700 0.87090 0.15469 0.12837 0.12145 1.17439 0.81379 0.73627 0.73367 0.91953 0.83437 0.83136 0.07669 0.02585 0.24924 1.17442 0.81402 0.74153 0.78077 0.86545 0.89810 0.83044 0.26541 0.09356 0.31253 1.17437 0.81402 0.75088 0.55129 0.90562 0.92315 0.78723 0.12023 0.13461 0.23003 1.17436 0.81411 0.75104 0.53598 0.89236 0.93708 0.79019 0.06207 0.10267 0.20341 1.17441 0.81414 0.75403 0.52179 0.89342 0.93141 0.78175 0.03181 0.11934 0.22085 1.17442 0.81418 0.75522 0.52818 0.91376 0.90350 0.78432 0.16305 -0.03230 0.23521 1.17453 0.81456 0.79544 0.12434 0.85056 0.81720 0.81370 0.12845 0.10782 0.10157 0.51081 0.27617 0.51038 0.23842 0.50801 0.23126 0.51595 0.25613 0.50816 0.20998 0.51598 0.24642 0.51430 0.24145 0.49675 0.20145 0.51564 0.25656 0.51526 0.25419 0.49415 0.20342 0.48826 0.17288 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 N N C C C C C C C C C C C H H H H H H H H H H H H 0.252248 -0.307284 -0.372622 -0.648876 0.535876 -0.541399 0.390706 -0.389942 -0.395159 -0.776230 -0.391412 -0.263273 -0.242930 -0.239548 0.271831 0.213025 0.251194 0.260735 0.227923 0.281855 0.237598 0.244254 0.301804 0.227794 0.230550 0.302422 0.338860 0.00000 7.31757070e-01 5.02648242e-01 1.07803566e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8599 1.2776 2.7401 3.5496 -99.8974 -90.0331 -94.9250 -14.8896 -5.7501 3.4015 -4.9456 4.9188 0.0268 -14.8896 -5.7501 3.4015 62.8050 -62.2007 8.8683 -5.8533 50.8643 67.4709 -25.3661 -8.6874 5.2733 -8.6132 -4174.1475 -1119.5501 -395.8026 -413.1123 -90.3200 -131.7171 40.1821 7.9458 56.5735 -837.3760 -769.2491 -250.1122 52.5905 9.5626 -64.4921 0 -1008.3133372 6.234E-9 2.278E-5 -3.6769343,3.6569844,0.0199498,-11.0700205,-4.2750729,2.5289247 C01 [X(C11H12N2O1S1)] 0.7317571 0.5026482 1.0780357 @ -0.000011395 0.000090566 0.000015350 0.000027834 0.000028393 0.000035359 0.000021552 -0.000003523 0.000030189 -0.000025828 -0.000002601 -0.000002861 0.000035519 -0.000003917 0.000035988 -0.000016249 -0.000016877 0.000030408 -0.000021906 0.000035015 -0.000004112 0.000031437 -0.000015526 -0.000041768 0.000037335 -0.000090300 -0.000001233 -0.000030278 -0.000034576 -0.000029804 -0.000000034 -0.000014485 -0.000000371 -0.000005105 0.000028848 -0.000015269 -0.000000420 0.000004559 -0.000000078 -0.000000745 -0.000013827 -0.000000058 -0.000049643 -0.000015308 -0.000029348 -0.000000603 -0.000002518 -0.000002488 0.000001796 -0.000005663 0.000002504 -0.000016354 0.000010168 0.000007617 -0.000007125 -0.000003707 -0.000000922 0.000009407 0.000006032 -0.000010326 -0.000002046 -0.000000051 0.000003053 -0.000000741 -0.000002289 -0.000000498 0.000003678 0.000019440 -0.000019339 -0.000001166 -0.000000633 0.000000943 -0.000000362 0.000002505 0.000000279 0.000006739 -0.000010598 -0.000009385 0.000014707 0.000010874 0.000006173 208.19549999999992 AuxInfo=1/0/N:13,14,11,12,6,8,10,5,7,9,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27SO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s1s7;s1s5;s7;s9;s11;s12s13;s2s3s4;s6;s6;s8;s8;s10;s11;s12;s3;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000212003 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.19549999999992 0 1 AuxInfo=1/0/N:13,14,11,12,6,8,10,5,7,9,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27SO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s1s7;s1s5;s7;s9;s11;s12s13;s2s3s4;s6;s6;s8;s8;s10;s11;s12;s3;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22711.inp" -scrdir="/scratch/" chk=000212003-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212003 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000051 0.046862 0.015524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.801569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.4218204434 182 420 182 58 58 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 0 208.19549999999992 AuxInfo=1/0/N:13,14,11,12,6,8,10,5,7,9,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27SO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s1s7;s1s5;s7;s9;s11;s12s13;s2s3s4;s6;s6;s8;s8;s10;s11;s12;s3;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.614312 0.000000 4.889283 2.343579 0.000000 6.083160 2.334565 2.356325 0.000000 2.688185 4.636845 3.068193 4.946210 0.000000 4.152684 3.558413 2.524997 4.519223 1.512896 0.000000 2.688678 5.870743 4.016798 6.057243 1.463257 2.625015 0.000000 4.974800 2.838266 1.465878 3.721468 2.558297 1.560683 3.374807 0.000000 1.815549 6.871748 4.911356 6.663510 2.416960 3.853119 1.431801 4.585042 0.000000 1.810651 4.928133 3.482192 4.783916 1.380184 2.555368 2.359964 3.497262 2.548078 0.000000 4.038954 6.444626 4.629253 6.882056 2.599243 3.193206 1.422797 3.677876 2.451054 3.735450 0.000000 2.885162 8.159764 6.094909 7.891164 3.749249 5.095366 2.488523 5.714433 1.409338 3.948006 2.860629 0.000000 4.607277 7.789502 5.853173 8.065463 3.846995 4.594832 2.448697 4.994357 2.802230 4.785785 1.407307 2.461991 0.000000 4.155461 8.552724 6.487216 8.513480 4.294351 5.381923 2.841531 5.870464 2.420386 4.871568 2.459516 1.411441 1.422407 0.000000 5.790586 1.270328 1.396383 1.397286 4.095672 3.357288 5.247486 2.484923 6.099600 4.262523 5.930755 7.355130 7.201921 7.828886 0.000000 4.796306 4.254934 3.451967 5.514798 2.161741 1.107850 2.837737 2.179137 4.191457 3.365249 2.981347 5.278093 4.354538 5.329789 4.262233 0.000000 4.483221 3.100288 2.758383 4.259901 2.165952 1.104200 3.508615 2.168825 4.571010 2.709450 4.229460 5.897893 5.619897 6.324872 3.132796 1.778361 0.000000 6.004561 2.442535 2.078420 3.937411 3.492488 2.181557 4.337177 1.103108 5.617213 4.428467 4.468138 6.728924 5.783901 6.785970 2.569746 2.470967 2.476118 0.000000 5.097905 3.801489 2.101384 4.424930 2.818677 2.203302 3.135390 1.105521 4.357992 3.915472 3.101437 5.284696 4.281839 5.238288 3.325675 2.535576 3.091962 1.794298 0.000000 2.515252 4.549105 3.535235 4.336890 2.220845 2.920379 3.415854 3.801075 3.606315 1.089565 4.749886 4.988982 5.857284 5.957104 3.959376 3.825219 2.654680 4.593245 4.453010 0.000000 4.873971 6.033496 4.455969 6.793748 2.887354 2.922433 2.187089 3.257444 3.450147 4.209618 1.095930 3.956501 2.175685 3.452505 5.691730 2.445438 3.976004 3.831623 2.647269 5.106794 0.000000 3.100385 8.974615 6.894432 8.506793 4.603822 6.028514 3.482105 6.658256 2.187243 4.534435 3.955425 1.094804 3.456462 2.182525 8.106700 6.281363 6.752838 7.702236 6.268154 5.489631 5.051279 0.000000 4.296926 3.242854 1.020829 2.537014 2.981752 2.954236 3.746115 2.141298 4.394204 3.181211 4.489936 5.521074 5.581539 6.024381 2.102514 3.937648 3.312984 2.984223 2.433100 3.341658 4.544870 6.229316 0.000000 5.701925 8.391410 6.529781 8.807666 4.758380 5.286476 3.441694 5.557492 3.897541 5.800744 2.170858 3.447615 1.095390 2.180918 7.877168 4.887838 6.337552 6.215865 4.740258 6.854482 2.503121 4.353182 6.338295 0.000000 5.051533 9.609812 7.509368 9.519002 5.389059 6.462393 3.936823 6.901656 3.416074 5.923264 3.446872 2.171842 2.184574 1.095346 8.866305 6.365391 7.414559 7.797699 6.204402 7.002254 4.350447 2.508781 7.014039 2.506001 0.000000 5.811402 3.261110 2.590146 1.017685 5.030139 4.873006 5.983911 4.053732 6.420313 4.769011 6.843485 7.561867 7.913856 8.233254 2.137149 5.911823 4.775237 4.470242 4.569974 4.421790 6.883223 8.095358 2.365445 8.684935 9.190477 0.000000 6.911724 2.532863 3.270556 1.016478 5.801346 5.277859 6.986355 4.536451 7.596529 5.575787 7.823549 8.852798 9.038377 9.499767 2.063820 6.236007 4.862626 4.582149 5.309577 4.992953 7.691185 9.451822 3.546187 9.774710 10.514656 1.754046 0.000000 C11H12N2OS 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 0 208.19549999999992 AuxInfo=1/0/N:13,14,11,12,6,8,10,5,7,9,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27SO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s1s7;s1s5;s7;s9;s11;s12s13;s2s3s4;s6;s6;s8;s8;s10;s11;s12;s3;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0270672 0.2864947 0.2466940 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= 7021 NPrTT= 35330 LenC2= 6349 LenP2D= 21036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.09D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.94671462599 -1007.27113127208 0.675583353910 -1007.87945235822 -0.608321086144 -1008.28803627887 -0.408583920647 -1008.28607130397 0.001964974900 -1008.31157750831 -0.025506204338 -1008.31290287904 -0.001325370731 -1008.31315270119 -0.000249822152 -1008.31321926399 -0.000066562801 -1008.31323391550 -0.000014651506 -1008.31323813993 -0.000004224433 -1008.31332747159 -0.000089331664 -1008.31332756488 -0.000000093286 -1008.31332762990 -0.000000065017 -1008.31332774861 -0.000000118716 -1008.31332776890 -0.000000020284 -1008.31332776954 -0.000000000645 -1008.31332776958 -0.000000000036 -1008.31332776964 -0.000000000063 -1008.31332776959 0.000000000050 -1008.31332777 20 1.004232631112e+03 -4.422099526957e+03 1.382131747632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 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= 8.56D-15 1.19D-09 XBig12= 4.00D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 1.06D+02 1.88D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 1.38D+00 1.23D-01. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 1.11D-03 4.77D-03. 61 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 2.12D-07 5.13D-05. 8 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 1.86D-11 3.84D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 3.39D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.203 15.873 162.218 28.977 -3.905 91.851 326.469 34.139 367.040 84.795 -11.620 164.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1295.300S 2017-11-16T12:26:13.000+01:00 -88.11568 -18.71772 -14.01721 -14.01346 -10.02104 -9.94379 -9.93441 -9.93263 -9.92474 -9.92313 -9.92000 -9.91612 -9.91519 -9.91311 -9.90738 -7.71716 -5.73928 -5.73474 -5.72805 -0.94668 -0.84313 -0.81928 -0.81163 -0.75936 -0.72121 -0.68436 -0.66465 -0.64426 -0.58674 -0.56192 -0.53921 -0.53626 -0.50921 -0.50640 -0.47767 -0.44135 -0.43483 -0.42803 -0.41335 -0.39465 -0.39151 -0.38637 -0.36224 -0.35771 -0.35405 -0.34311 -0.33890 -0.32980 -0.31570 -0.30390 -0.30033 -0.29372 -0.25551 -0.21999 -0.21944 -0.21065 -0.20361 -0.19585 -0.06409 -0.04195 -0.00778 0.00058 0.01505 0.03966 0.04409 0.08418 0.08883 0.10047 0.11012 0.11146 0.12217 0.12266 0.13256 0.13534 0.13929 0.14704 0.15753 0.16683 0.17967 0.18915 0.21001 0.21913 0.22344 0.23709 0.24627 0.25134 0.25819 0.26133 0.27487 0.28974 0.29866 0.31816 0.32640 0.32899 0.33603 0.33947 0.34447 0.35250 0.35489 0.36615 0.37464 0.38081 0.38481 0.39340 0.39947 0.40354 0.40752 0.41557 0.41781 0.44875 0.45305 0.45962 0.46818 0.49333 0.49960 0.50339 0.51455 0.52447 0.54297 0.56213 0.57501 0.58421 0.60231 0.60454 0.61728 0.62718 0.65553 0.67653 0.69020 0.71157 0.73157 0.75035 0.77044 0.80242 0.80723 0.81438 0.83914 0.87385 0.89602 0.91288 0.91449 0.93350 0.95469 0.96721 0.98651 0.99607 1.01364 1.04061 1.07147 1.11124 1.12360 1.13010 1.14577 1.15237 1.18310 1.21753 1.26695 1.29663 1.34620 1.37268 1.46021 1.47633 1.68603 5.09241 5.12250 5.22924 7.45481 22.29323 22.35877 22.48854 22.56381 22.56545 22.58438 22.64052 22.65887 22.68040 22.73070 22.78029 31.44380 31.48038 41.56041 191.71855 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 N N C C C C C C C C C C C H H H H H H H H H H H H 0.252296 -0.307238 -0.372539 -0.648893 0.536080 -0.541518 0.390720 -0.389984 -0.395197 -0.776269 -0.391507 -0.263189 -0.242984 -0.239530 0.271735 0.213012 0.251200 0.260726 0.227947 0.281856 0.237601 0.244232 0.301804 0.227819 0.230536 0.302426 0.338859 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 S O N N C C C C C C C C C C C 0.252296 -0.307238 -0.070735 -0.007609 0.536080 -0.077306 0.390720 0.098689 -0.395197 -0.494412 -0.153906 -0.018958 -0.015165 -0.008993 0.271735 0.00000 -7.37648928e-01 3.80540531e-01 -1.12304084e+00 1.88202873e+02 1.58725242e+01 1.62218058e+02 2.89774623e+01 -3.90508405e+00 9.18512300e+01 -7.2866 -4.8740 -0.0028 -0.0013 -0.0012 1.5462 22.6310 28.1160 41.8348 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 22.4961 28.0455 41.8312 82.1532 101.7674 160.7529 201.9927 234.9622 263.3963 281.9502 322.6763 371.8784 412.4320 433.5977 466.6930 479.3016 486.6877 490.0798 512.2073 523.0050 553.1826 613.0887 644.0947 681.0841 716.1230 735.9559 742.6668 762.3306 774.1138 786.8827 827.3208 863.4367 908.8209 944.6270 962.4570 983.5058 1015.7210 1021.1349 1027.4044 1044.3886 1093.8543 1133.1771 1137.3593 1167.4969 1175.7302 1198.6749 1245.3537 1265.3187 1316.0482 1322.0100 1350.8518 1374.9255 1388.1057 1428.7605 1444.9027 1456.6195 1468.7098 1501.7219 1539.1667 1573.1495 1600.5093 1602.0764 1649.8522 2991.0315 3009.9043 3063.4729 3086.9641 3127.7661 3138.3943 3151.5946 3167.4889 3220.9524 3541.2006 3554.5885 3700.0761 6.3701 5.5647 5.1665 4.9705 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