Gaussian 09 GINC-KIMIK2063 CBGUSER 000103883 EM64L-G09RevD.01 29-Jul-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 220.1615999999999 0 1 AuxInfo=1/0/N:15,13,9,11,12,8,10,14,7,6,5,3,2,4,1/CRV:7.3,8.3,10.2,11.1/rA:29SOOOO1N2NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;;s4;;s2;s8;s1s6s8;s3s9;s1s2;s3;s4s5s7;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11882.inp" -scrdir="/scratch/" chk=000103883.chk nprocshared=4 mem=3GB #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 000103883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 15 15 15 10 12 8 12 11 13 6 14 14 10 14 15 26 9 10 16 11 17 18 19 20 21 22 23 24 25 27 28 29 1.7391 1.8067 1.4314 1.4291 1.4209 1.4214 1.4019 1.3683 1.2272 1.2872 1.3798 1.4446 1.0153 1.5211 1.5039 1.0955 1.5214 1.0974 1.0978 1.0964 1.0961 1.0944 1.0931 1.0943 1.0943 1.0933 1.0927 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 8 11 6 4 14 14 15 2 2 2 9 9 10 8 8 8 11 11 17 1 1 6 3 3 3 9 9 19 1 1 1 2 2 21 3 3 3 23 23 24 4 4 5 7 7 7 27 27 28 1 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 12 13 14 10 15 26 26 9 10 16 10 16 16 11 17 18 17 18 18 6 8 8 9 19 20 19 20 20 2 21 22 21 22 22 23 24 25 24 25 25 5 7 7 27 28 29 28 29 29 90.0215 110.2738 111.5497 108.9562 108.5076 123.4724 118.2868 118.2392 110.5257 107.4382 107.9612 111.5028 110.2699 109.0305 111.8812 110.357 110.9553 109.6181 108.4998 105.3038 123.3059 112.2831 124.4086 108.8967 109.4381 109.1605 110.0571 110.478 108.7922 109.0499 110.1436 110.802 109.0935 108.9384 108.7828 110.533 110.5295 108.3434 110.1782 108.5897 108.6021 125.0696 109.5097 125.4206 108.1935 108.1547 111.4332 109.315 109.8771 109.8161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 12 12 12 8 8 8 13 13 13 11 11 11 14 6 6 4 4 15 15 26 26 14 14 14 26 26 26 2 2 2 10 10 10 16 16 16 2 2 9 9 16 16 8 8 8 17 17 17 18 18 18 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 12 12 12 8 8 8 12 12 12 11 11 11 13 13 13 6 14 14 10 10 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 8 2 21 22 9 10 16 1 21 22 9 19 20 23 24 25 10 5 7 1 8 4 5 4 5 27 28 29 27 28 29 11 17 18 11 17 18 11 17 18 1 6 1 6 1 6 3 19 20 3 19 20 3 19 20 178.4895 -0.9786 19.8682 -99.8194 139.7677 -88.5888 33.2717 150.7308 -34.6097 85.726 -155.6539 -179.1503 60.5046 -58.4595 61.3772 -60.8702 -179.753 -179.9966 0.139 -179.9962 0.5973 -179.9992 -179.8639 0.0003 -0.3229 179.5413 -125.813 115.8812 -4.9155 54.6458 -63.66 175.5433 -58.6344 179.0261 62.6951 -178.069 59.5915 -56.7395 60.6591 -61.6803 -178.0113 -17.9204 162.6184 103.3288 -76.1324 -134.6808 45.8579 -179.3936 -59.4311 60.7287 -56.6331 63.3295 -176.5108 57.8693 177.8319 -62.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6418 LenP2D= 20419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.24D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00478 0.00665 0.00919 0.01251 0.01322 0.01379 0.01410 0.01434 0.01722 0.01961 0.02097 0.03678 0.04603 0.04876 0.04963 0.05500 0.05872 0.06073 0.06717 0.07397 0.07551 0.07853 0.08119 0.08285 0.09554 0.10069 0.10582 0.10861 0.11114 0.11584 0.12127 0.13540 0.15517 0.15824 0.15919 0.15996 0.16009 0.16017 0.16034 0.16343 0.18771 0.19606 0.21685 0.21954 0.22157 0.22430 0.24630 0.24771 0.25018 0.25180 0.26537 0.28828 0.30153 0.30370 0.31310 0.32993 0.33940 0.33986 0.34098 0.34151 0.34202 0.34265 0.34321 0.34416 0.34454 0.34494 0.34499 0.34586 0.35461 0.37767 0.39000 0.39442 0.41860 0.42297 0.45149 0.47533 0.49554 0.50901 0.75829 0.90803 RFO step: Lambda=-2.92767139D-07. 1 2 3 0.00193177 0.00000338 0.00000000 0.00000409 0.00000320 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.44938 3.65774 2.80308 2.72264 2.76799 2.76183 2.77808 2.74581 2.34981 2.46580 2.59938 2.76949 1.92813 2.91491 2.90192 2.08342 2.89575 2.08814 2.09018 2.10605 2.10163 2.08638 2.07518 2.10010 2.09976 2.08107 2.08873 2.08977 2.08142 1.53230 1.91497 1.95844 1.95434 1.91081 2.12470 2.05591 2.10255 1.96689 1.84960 1.83116 1.95238 1.93509 1.92333 1.95410 1.88912 1.93587 1.91102 1.90682 1.86457 2.24644 1.96125 2.07550 1.86091 1.92512 1.92910 1.92961 1.93380 1.88579 1.86376 1.86782 1.90456 1.97586 1.88895 1.95951 1.94706 1.94591 1.85568 1.89714 1.90918 1.90818 2.19801 1.84755 2.23762 1.93911 1.94419 1.88475 1.90202 1.89742 1.89528 -3.12763 0.01115 0.40628 -1.71464 2.44429 -1.39239 0.74833 2.78357 -0.74295 1.30805 -2.79129 3.12337 1.02759 -1.05674 1.05657 -1.06814 3.13673 3.10551 0.00611 -3.13440 -0.03891 3.10566 -3.13643 0.00629 -0.00237 3.14034 -2.13323 2.02578 -0.05391 1.01610 -1.10807 3.09542 -1.09521 3.07999 1.03979 3.10599 0.99800 -1.04220 0.95143 -1.15655 3.08644 -0.41175 2.72733 1.73815 -1.40595 -2.38387 0.75522 3.08549 -1.10482 0.98544 -1.10245 0.99042 3.08068 0.93401 3.02688 -1.16605 0.00011 0.00004 0.00002 0.00013 0.00002 0.00000 0.00005 -0.00008 0.00014 0.00004 0.00003 0.00000 -0.00001 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00006 0.00011 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00019 0.00057 0.00005 -0.00013 0.00000 -0.00004 -0.00027 -0.00005 0.00012 0.00021 -0.00005 0.00001 -0.00001 0.00013 -0.00007 0.00003 0.00010 0.00003 0.00004 0.00009 0.00007 0.00008 0.00011 0.00010 0.00010 0.00005 0.00007 0.00003 0.00008 0.00002 0.00013 0.00020 0.00031 -0.00008 -0.00019 -0.00001 0.00020 -0.00013 -0.00015 0.00015 -0.00012 0.00023 0.00001 0.00005 -0.00009 -0.00017 0.00011 -0.00012 0.00023 0.00035 0.00005 -0.00039 -0.00002 0.00005 0.00011 0.00004 -0.00008 -0.00010 -0.00024 0.00001 -0.00023 0.00015 0.00013 0.00014 0.00006 0.00002 0.00004 -0.00018 0.00002 0.00004 0.00003 -0.00002 -0.00007 0.00019 -0.00002 -0.00007 -0.00001 -0.00010 -0.00001 0.00065 0.00047 -0.00029 -0.00034 -0.00039 0.00076 0.00044 0.00046 -0.00001 -0.00006 0.00032 -0.00116 -0.00123 -0.00121 0.00025 0.00043 0.00034 -0.00098 -0.00039 -0.00071 -0.00021 -0.00002 -0.00022 -0.00056 0.00025 -0.00010 0.00246 0.00235 0.00241 0.00198 0.00187 0.00193 0.00011 0.00000 -0.00013 0.00047 0.00036 0.00023 0.00037 0.00026 0.00013 -0.00053 -0.00069 -0.00086 -0.00102 -0.00063 -0.00079 -0.00177 -0.00170 -0.00185 -0.00177 -0.00170 -0.00185 -0.00150 -0.00143 -0.00158 0.00004 0.00036 0.00002 0.00011 -0.00005 -0.00006 -0.00001 -0.00022 0.00011 -0.00001 0.00013 -0.00001 0.00000 0.00016 0.00022 -0.00009 -0.00007 -0.00009 -0.00008 -0.00004 -0.00003 -0.00012 -0.00013 -0.00002 -0.00002 -0.00007 0.00001 -0.00007 -0.00006 -0.00010 -0.00018 -0.00010 0.00005 0.00027 0.00003 -0.00006 0.00003 0.00025 0.00013 -0.00030 -0.00002 -0.00006 0.00000 0.00002 -0.00002 -0.00004 0.00003 -0.00005 0.00006 0.00010 0.00002 -0.00012 -0.00008 -0.00001 -0.00010 0.00007 0.00006 0.00005 0.00022 -0.00017 -0.00003 -0.00006 -0.00011 0.00016 0.00006 0.00004 -0.00012 -0.00003 0.00002 0.00004 -0.00016 0.00016 0.00000 0.00020 -0.00017 -0.00013 0.00002 -0.00004 0.00012 0.00016 0.00025 -0.00021 -0.00016 -0.00024 -0.00026 -0.00005 -0.00013 0.00021 0.00011 0.00020 -0.00096 -0.00099 -0.00099 0.00053 0.00050 0.00051 0.00008 -0.00116 -0.00121 -0.00019 -0.00029 -0.00074 -0.00078 0.00008 0.00003 0.00410 0.00405 0.00409 0.00327 0.00322 0.00326 0.00057 0.00053 0.00049 0.00024 0.00020 0.00016 0.00030 0.00026 0.00022 -0.00024 -0.00016 0.00014 0.00022 0.00004 0.00012 -0.00079 -0.00081 -0.00066 -0.00078 -0.00080 -0.00064 -0.00071 -0.00073 -0.00058 -0.00016 0.00093 0.00007 -0.00002 -0.00005 -0.00010 -0.00028 -0.00027 0.00023 0.00020 0.00008 0.00000 -0.00001 0.00028 0.00015 -0.00007 0.00003 -0.00006 -0.00005 0.00005 0.00004 -0.00004 -0.00002 0.00008 0.00008 -0.00003 0.00008 -0.00004 0.00002 -0.00008 -0.00005 0.00010 0.00036 0.00019 -0.00015 -0.00006 0.00022 0.00012 -0.00001 -0.00016 -0.00014 0.00017 0.00001 0.00007 -0.00010 -0.00021 0.00014 -0.00017 0.00029 0.00045 0.00006 -0.00051 -0.00009 0.00004 0.00001 0.00011 -0.00002 -0.00005 -0.00002 -0.00016 -0.00027 0.00009 0.00001 0.00031 0.00012 0.00005 -0.00008 -0.00021 0.00004 0.00008 -0.00010 0.00016 -0.00005 0.00039 -0.00019 -0.00020 0.00002 -0.00013 0.00011 0.00081 0.00072 -0.00050 -0.00051 -0.00063 0.00050 0.00039 0.00033 0.00020 0.00005 0.00052 -0.00212 -0.00222 -0.00220 0.00078 0.00092 0.00085 -0.00090 -0.00155 -0.00192 -0.00040 -0.00031 -0.00096 -0.00135 0.00032 -0.00007 0.00656 0.00640 0.00650 0.00525 0.00508 0.00519 0.00068 0.00053 0.00036 0.00071 0.00056 0.00039 0.00067 0.00052 0.00035 -0.00077 -0.00085 -0.00071 -0.00080 -0.00059 -0.00067 -0.00256 -0.00251 -0.00250 -0.00254 -0.00249 -0.00249 -0.00221 -0.00216 -0.00216 3.44922 3.65867 2.80315 2.72262 2.76794 2.76173 2.77780 2.74554 2.35004 2.46600 2.59946 2.76949 1.92812 2.91519 2.90207 2.08335 2.89578 2.08808 2.09013 2.10611 2.10166 2.08633 2.07516 2.10018 2.09985 2.08104 2.08881 2.08973 2.08144 1.53222 1.91492 1.95853 1.95471 1.91101 2.12455 2.05585 2.10277 1.96702 1.84958 1.83100 1.95224 1.93525 1.92334 1.95417 1.88902 1.93566 1.91116 1.90666 1.86486 2.24689 1.96131 2.07499 1.86082 1.92516 1.92911 1.92972 1.93378 1.88575 1.86374 1.86766 1.90429 1.97595 1.88896 1.95982 1.94718 1.94597 1.85559 1.89693 1.90922 1.90826 2.19791 1.84771 2.23757 1.93950 1.94400 1.88454 1.90203 1.89728 1.89539 -3.12682 0.01187 0.40578 -1.71515 2.44366 -1.39189 0.74872 2.78390 -0.74274 1.30809 -2.79077 3.12125 1.02537 -1.05894 1.05735 -1.06722 3.13758 3.10461 0.00456 -3.13632 -0.03931 3.10535 -3.13739 0.00494 -0.00205 3.14027 -2.12667 2.03218 -0.04741 1.02135 -1.10299 3.10061 -1.09453 3.08051 1.04015 3.10670 0.99856 -1.04180 0.95211 -1.15603 3.08679 -0.41252 2.72648 1.73744 -1.40675 -2.38445 0.75455 3.08293 -1.10732 0.98294 -1.10500 0.98793 3.07819 0.93179 3.02472 -1.16821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000031 0.008791 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.003015e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 15 15 15 10 12 8 12 11 13 6 14 14 10 14 15 26 9 10 16 11 17 18 19 20 21 22 23 24 25 27 28 29 1.8253 1.9356 1.4833 1.4408 1.4648 1.4615 1.4701 1.453 1.2435 1.3048 1.3755 1.4656 1.0203 1.5425 1.5356 1.1025 1.5324 1.105 1.1061 1.1145 1.1121 1.1041 1.0981 1.1113 1.1111 1.1013 1.1053 1.1059 1.1014 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 8 11 6 4 14 14 15 2 2 2 9 9 10 8 8 8 11 11 17 1 1 6 3 3 3 9 9 19 1 1 1 2 2 21 3 3 3 23 23 24 4 4 5 7 7 7 27 27 28 1 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 12 13 14 10 15 26 26 9 10 16 10 16 16 11 17 18 17 18 18 6 8 8 9 19 20 19 20 20 2 21 22 21 22 22 23 24 25 24 25 25 5 7 7 27 28 29 28 29 29 87.7941 109.7199 112.2102 111.9757 109.4816 121.7365 117.7951 120.467 112.6948 105.9741 104.9176 111.8629 110.8722 110.1987 111.9616 108.2387 110.9172 109.4935 109.253 106.8323 128.7114 112.3711 118.9173 106.6225 110.3012 110.5293 110.5586 110.7988 108.048 106.7858 107.0181 109.123 113.2082 108.2287 112.2718 111.5582 111.4926 106.3224 108.6982 109.3879 109.3306 125.9368 105.8568 128.2064 111.1028 111.394 107.988 108.9775 108.7141 108.5913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 12 12 10 10 10 12 12 12 8 8 8 13 13 13 11 11 11 14 6 6 4 4 15 15 26 26 14 14 14 26 26 26 2 2 2 10 10 10 16 16 16 2 2 9 9 16 16 8 8 8 17 17 17 18 18 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 12 12 12 8 8 8 12 12 12 11 11 11 13 13 13 6 14 14 10 10 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 8 2 21 22 9 10 16 1 21 22 9 19 20 23 24 25 10 5 7 1 8 4 5 4 5 27 28 29 27 28 29 11 17 18 11 17 18 11 17 18 1 6 1 6 1 6 3 19 20 3 19 20 3 19 -179.2002 0.6387 23.2779 -98.2416 140.0476 -79.7779 42.876 159.4871 -42.5677 74.9455 -159.9291 178.9557 58.8767 -60.547 60.5371 -61.2001 179.7214 177.9325 0.35 -179.5877 -2.2292 177.941 -179.7039 0.3602 -0.1359 179.9282 -122.2251 116.0686 -3.0888 58.2183 -63.488 177.3546 -62.751 176.4702 59.5758 177.9598 57.181 -59.7134 54.5132 -66.2656 176.8399 -23.5918 156.2646 99.5887 -80.5549 -136.5854 43.2709 176.7856 -63.3014 56.4615 -63.166 56.7469 176.5099 53.5146 173.4275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:15,13,9,11,12,8,10,14,7,6,5,3,2,4,1/CRV:7.3,8.3,10.2,11.1/rA:29SOOOO1N2NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;;s4;;s2;s8;s1s6s8;s3s9;s1s2;s3;s4s5s7;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.644296 0.000000 5.853631 4.221838 0.000000 2.690054 4.489912 6.679318 0.000000 4.896385 6.113794 7.383318 2.303924 0.000000 2.672019 3.582970 5.489765 1.401895 2.549187 0.000000 4.660766 6.718268 8.690819 2.244360 2.317937 3.480978 0.000000 2.696163 1.431436 3.753541 3.643122 4.924287 2.471083 5.870343 0.000000 3.611828 2.426844 2.394564 4.372378 5.380103 3.191795 6.492163 1.521084 0.000000 1.739070 2.366599 4.894903 2.183540 3.828691 1.287209 4.427446 1.503852 2.500442 0.000000 4.850053 2.920320 1.420877 5.839792 6.725113 4.594139 7.976534 2.520608 1.521447 3.855606 0.000000 1.806744 1.429137 4.971560 4.286061 6.279584 3.780651 6.399748 2.347159 3.127918 2.508196 3.888064 0.000000 7.062607 5.117517 1.421352 8.027562 8.692399 6.795225 10.070467 4.869180 3.682085 6.151804 2.350050 5.960483 0.000000 4.057023 5.722767 7.492530 1.368302 1.227244 2.254730 1.379803 4.718626 5.312335 3.377694 6.758916 5.634386 8.847572 0.000000 6.105334 8.108337 9.849091 3.627573 2.895097 4.737144 1.444610 7.187242 7.739695 5.790302 9.207040 7.838811 11.227297 2.487867 0.000000 3.515502 2.053379 4.071659 4.006489 4.899729 2.714513 6.136528 1.095531 2.160673 2.129830 2.777907 3.232424 5.037682 4.897365 7.366242 0.000000 4.135712 3.375885 2.621060 4.203685 4.767836 2.984583 6.143438 2.163187 1.097414 2.753442 2.154133 4.041161 3.962190 4.899666 7.270319 2.514114 0.000000 3.397569 2.724397 2.613606 4.443553 5.697343 3.517338 6.498228 2.170996 1.097786 2.740653 2.140062 2.922313 3.941614 5.460452 7.776588 3.077647 1.745106 0.000000 5.375946 3.278046 2.063424 6.110725 6.745972 4.764165 8.215772 2.765376 2.158919 4.169361 1.096357 4.490947 2.607041 6.924711 9.390010 2.571241 2.511534 3.054620 0.000000 4.820394 2.604133 2.059740 6.278183 7.440981 5.120868 8.483684 2.781921 2.164013 4.162842 1.096057 3.503621 2.586513 7.335549 9.788154 3.148845 3.067554 2.492336 1.782566 0.000000 2.413296 2.064817 4.537773 4.799649 6.752886 4.296970 6.869172 2.806838 3.040620 3.075824 3.701359 1.094429 5.517418 6.121901 8.294471 3.816127 3.987590 2.499669 4.519808 3.257093 0.000000 2.421113 2.061837 5.833782 5.017837 7.092249 4.645337 7.029078 3.255671 4.142609 3.406204 4.713997 1.093050 6.683965 6.375297 8.469622 3.974437 5.090564 3.966197 5.247516 4.151224 1.778449 0.000000 7.068878 4.981220 2.075734 8.377454 9.282099 7.190216 10.499364 5.044703 4.018272 6.378900 2.629506 5.746264 1.094252 9.319920 11.730092 5.291624 4.547174 4.161468 3.004967 2.384355 5.251830 6.330014 0.000000 7.475153 5.369353 2.075763 8.271258 8.751938 6.955885 10.305334 5.043222 4.025311 6.397032 2.625502 6.407506 1.094344 9.019173 11.421741 4.971577 4.203887 4.535930 2.402153 2.970334 6.128935 7.106544 1.794743 0.000000 7.839653 6.079774 2.047838 8.696287 9.257684 7.507934 10.649305 5.761117 4.442190 6.942375 3.286051 6.814499 1.093298 9.450059 11.753743 5.981120 4.570130 4.556489 3.594828 3.581192 6.266956 7.572060 1.776358 1.776571 0.000000 4.281655 6.597962 8.870634 2.351448 3.194400 3.739323 1.015316 5.936253 6.620998 4.438090 8.119068 6.080293 10.253389 2.064579 2.122674 6.327110 6.421478 6.508490 8.449876 8.511511 6.537410 6.612150 10.588961 10.561585 10.852939 0.000000 6.535654 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11286 -18.83771 -18.79560 -18.75823 -18.73485 -14.05549 -14.02788 -10.03957 -9.98347 -9.98185 -9.97148 -9.93855 -9.93055 -9.92819 -9.90182 -7.71793 -5.74015 -5.73553 -5.72740 -1.07145 -1.00047 -0.95817 -0.95359 -0.86718 -0.83557 -0.75734 -0.73548 -0.68150 -0.65240 -0.62195 -0.59068 -0.55929 -0.54209 -0.52804 -0.49377 -0.47433 -0.46547 -0.44527 -0.43707 -0.43280 -0.42322 -0.41303 -0.41161 -0.40359 -0.39573 -0.38017 -0.37148 -0.36822 -0.35606 -0.34592 -0.33650 -0.31792 -0.31343 -0.30135 -0.26845 -0.26249 -0.24668 -0.23462 -0.22059 -0.22012 -0.20814 -0.20266 -0.04859 -0.01157 0.01148 0.02097 0.04789 0.05723 0.06679 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4.070810 5.013258 2.672571 6.210638 1.102497 2.192401 2.177794 2.770050 3.279971 5.127276 5.004353 7.470846 0.000000 4.160933 3.449032 2.667959 4.182974 4.941212 2.949868 6.155557 2.160381 1.104994 2.750236 2.167773 4.030539 4.027697 4.980178 7.343427 2.548714 0.000000 3.443279 2.794060 2.584894 4.606439 6.047285 3.621314 6.701578 2.195668 1.106075 2.812418 2.165481 2.871654 3.977268 5.742117 8.034985 3.111897 1.775456 0.000000 5.546094 3.485898 2.126107 6.134211 6.769107 4.702348 8.224433 2.836729 2.188524 4.240516 1.114476 4.610762 2.690711 6.958983 9.415973 2.605842 2.497459 3.095355 0.000000 4.969581 2.705199 2.127179 6.403846 7.604354 5.117533 8.625800 2.784727 2.189810 4.228892 1.112134 3.547199 2.706354 7.507353 9.956278 3.064105 3.098307 2.563098 1.801914 0.000000 2.493267 2.132706 4.434062 5.029926 7.072414 4.382558 7.138005 2.808984 2.968478 3.127762 3.696876 1.104063 5.529833 6.439584 8.591243 3.820898 3.900741 2.368968 4.590211 3.328455 0.000000 2.518945 2.066764 5.824742 5.308632 7.435433 4.775363 7.349985 3.315687 4.156219 3.500830 4.775000 1.098138 6.782801 6.736433 8.807205 4.042447 5.096934 3.921446 5.415044 4.214023 1.828626 0.000000 7.294476 5.211693 2.136496 8.570880 9.515387 7.282137 10.702658 5.169288 4.115403 6.544799 2.720652 5.866980 1.111323 9.554933 11.960068 5.361138 4.649021 4.266284 3.080859 2.522574 5.360335 6.475903 0.000000 7.686571 5.655128 2.135550 8.353700 8.843598 6.981757 10.361246 5.191053 4.105548 6.540093 2.724786 6.559409 1.111148 9.111212 11.492396 5.110235 4.258247 4.593791 2.508952 3.110258 6.216101 7.311642 1.805943 0.000000 7.913168 6.246197 2.062376 8.753692 9.435301 7.530442 10.710942 5.830946 4.465966 7.014800 3.350584 6.806344 1.101256 9.572531 11.858706 6.065232 4.617910 4.535218 3.680334 3.689405 6.186979 7.589798 1.805644 1.804861 0.000000 4.432790 6.690285 8.867283 2.302210 3.224864 3.766872 1.020322 5.965641 6.641385 4.447825 8.140174 6.330371 10.293290 2.059629 2.169168 6.347004 6.333417 6.606620 8.418469 8.606460 6.747872 6.892039 10.741162 10.570575 10.829894 0.000000 6.807175 8.783999 10.841089 4.289395 3.709151 5.550065 2.129790 7.940399 8.666840 6.518915 10.090134 8.646329 12.218074 3.226659 1.105309 8.054138 8.192311 8.818960 10.162473 10.653371 9.160082 9.179171 12.761425 12.333667 12.762407 2.559289 0.000000 6.849881 8.896062 10.318008 4.273491 3.653063 5.521151 2.133813 7.915362 8.335076 6.511850 9.791307 8.675890 11.722521 3.195070 1.105860 8.167205 7.739036 8.363001 9.958134 10.455939 8.984540 9.350667 12.351299 11.909171 12.127900 2.592214 1.799895 0.000000 6.812477 8.435842 9.881076 3.936847 2.468422 4.910058 2.087584 7.354141 7.886339 6.085412 9.235151 8.501832 11.210453 2.532900 1.101439 7.370554 7.232005 8.150274 9.209232 9.941210 8.938565 9.201744 11.866507 11.239133 11.703233 3.017953 1.793347 1.792416 0.000000 0.8581462 0.2098719 0.1773944 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= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7503 NPrTT= 37484 LenC2= 6358 LenP2D= 20098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.62D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1120.34896287302 -1120.20100495065 0.147957922375 -1120.54218959943 -0.341184648781 -1120.56470998875 -0.022520389324 -1120.63067470778 -0.065964719032 -1120.63988863335 -0.009213925573 -1120.64092535781 -0.001036724458 -1120.64105397169 -0.000128613873 -1120.64106687229 -0.000012900605 -1120.64097434930 0.000092522986 -1120.64097429706 0.000000052244 -1120.64097457867 -0.000000281608 -1120.64097468811 -0.000000109441 -1120.64097471864 -0.000000030534 -1120.64097472025 -0.000000001605 -1120.64097472029 -0.000000000044 -1120.64097472032 -0.000000000029 -1120.64097472 17 1.117731971070e+03 -4.912337498996e+03 1.536946597443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92906007e-01 1.35583890e+00 -6.41449987e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034606194 0.032230162 -0.022742604 -0.009571964 0.018855518 0.020730497 0.012631630 -0.015708281 -0.023134533 0.002910059 0.029772773 -0.017683165 0.000040562 -0.029787154 0.015184554 -0.030076489 -0.022275470 0.022370753 -0.016915160 0.008432447 0.001869437 0.002176425 -0.024473703 0.004895536 -0.003911963 -0.009157366 -0.008970155 -0.003367548 -0.007266163 0.003825172 0.008680462 0.007552503 0.005194140 -0.032994484 0.015801674 -0.008900387 -0.010445399 -0.005997684 -0.002899526 0.048560630 -0.011561127 -0.007137467 0.002173126 0.003178109 -0.003250904 -0.002572128 -0.000093376 0.005889456 0.002561842 -0.004452492 0.002966678 0.000757726 0.003380337 -0.005802977 -0.000155540 -0.001123039 0.013246674 -0.002736121 0.011032440 0.003238854 -0.000960303 -0.000510282 -0.009530787 -0.000263684 0.003756408 0.003485101 -0.008385909 0.009138947 0.001824813 -0.004697893 -0.002361443 0.011112471 -0.000832786 -0.003901794 -0.004248974 -0.001655893 0.004453301 -0.001840871 0.010015171 0.000408136 0.003971486 0.007699734 -0.006302353 -0.006311254 -0.003270297 -0.003021027 0.002647981 0.048560630 0.013369689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1120.66899849592 -1120.66906799795 -0.000069502034 -1120.66906799507 0.000000002885 -1120.66906843432 -0.000000439250 -1120.66906850261 -0.000000068293 -1120.66906852018 -0.000000017572 -1120.66906852067 -0.000000000493 -1120.66906852083 -0.000000000154 -1120.66906852083 0.000000000000 -1120.66906852 9 1.116386012867e+03 -4.849079495152e+03 1.506354450478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.111608 -18.825510 -18.802019 -18.763556 -18.746807 -14.060412 -14.036404 -10.044245 -9.991711 -9.987582 -9.978535 -9.946841 -9.936812 -9.935422 -9.910186 -7.712442 -5.734921 -5.731173 -5.722138 -1.018178 -0.981360 -0.948702 -0.932453 -0.863365 -0.819744 -0.734448 -0.718084 -0.672260 -0.649652 -0.616624 -0.582684 -0.553514 -0.539709 -0.521333 -0.481267 -0.466644 -0.445479 -0.437526 -0.425652 -0.419984 -0.419450 -0.408016 -0.400016 -0.396824 -0.383701 -0.378523 -0.366818 -0.364490 -0.354568 -0.350347 -0.330961 -0.317399 -0.315789 -0.297629 -0.267440 -0.259338 -0.248127 -0.240877 -0.229372 -0.225306 -0.208978 -0.205357 -0.054164 -0.037814 -0.011694 -0.001104 0.031300 0.039446 0.056535 0.065350 0.082195 0.094381 0.095789 0.106353 0.115171 0.118410 0.126033 0.137706 0.141923 0.152289 0.155431 0.163223 0.166784 0.170213 0.175032 0.181013 0.189981 0.211831 0.218997 0.225244 0.227032 0.233202 0.239680 0.244510 0.253706 0.267593 0.275498 0.288567 0.299130 0.309382 0.310912 0.325174 0.329560 0.336349 0.342529 0.350972 0.371674 0.384726 0.390323 0.401719 0.423698 0.433763 0.460465 0.463237 0.477334 0.487874 0.509460 0.514914 0.521819 0.556833 0.572045 0.581290 0.590853 0.612029 0.618643 0.621316 0.644065 0.696129 0.712616 0.755410 0.805821 0.810759 0.814240 0.820441 0.841533 0.851214 0.856081 0.869848 0.885835 0.898352 0.913498 0.931620 0.949623 0.973445 0.986345 1.007713 1.015729 1.030938 1.055290 1.058021 1.068921 1.083250 1.086000 1.101552 1.111830 1.145270 1.186561 1.219527 1.247353 1.319802 1.350681 1.387346 1.448217 1.628282 1.638749 1.678280 1.714276 5.103073 5.119969 5.179184 7.413123 22.344893 22.410523 22.483773 22.517588 22.534346 22.552289 22.590788 22.644924 31.454631 31.486142 41.473911 41.495151 41.524783 41.525750 191.664633 121.096036 29.116431 29.117560 29.118473 29.117541 22.046918 22.046530 15.959919 15.958223 15.958897 15.952603 15.959316 15.958833 15.958378 15.955921 18.392966 17.454742 17.459692 17.472900 2.420589 2.424091 2.642001 2.489045 2.106424 2.201733 1.620599 2.165600 1.622913 1.705782 1.642251 1.759422 1.735424 1.493462 1.678990 1.785985 1.289357 1.647267 1.755460 1.139810 1.561202 1.417136 1.447016 1.814740 1.559039 1.349376 1.275881 1.669487 1.350797 1.573010 1.818766 1.591066 1.441853 1.427373 2.138591 2.087681 2.146344 2.181462 2.263864 2.469407 1.956752 2.055583 2.168496 2.033669 2.385560 2.608895 2.453189 2.319103 1.955576 1.946593 1.618735 1.287046 1.507277 2.166434 1.451020 1.699045 1.322610 2.074527 1.279490 1.049120 1.382294 1.390263 1.382005 1.391041 0.970839 1.177603 1.400563 1.531429 1.496101 1.743756 1.589034 1.371245 1.673568 1.112608 1.888463 1.582502 1.685819 1.851586 1.375823 1.603995 1.979766 1.541870 1.919575 2.000343 1.691920 2.729436 1.618115 1.577458 2.058132 2.043758 2.100803 1.931794 2.184310 2.110092 2.086836 2.597409 2.185150 2.142931 2.823686 2.466330 2.730068 2.432723 2.466902 2.436335 2.281929 2.247067 2.198410 2.189539 2.535745 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183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|28 H 1S|2S|29 H 1S|2S 0.74110 1.22726 0.97879 1.00690 1.09448 0.84128 1.79382 1.79453 1.80575 0.21152 0.21159 0.20976 0.64110 0.64756 0.79231 0.46314 0.49483 0.80548 1.13243 0.85932 0.95138 0.90829 1.26223 1.00422 1.13504 0.44505 0.21377 0.30925 1.13240 0.85938 0.94645 0.90849 1.01297 1.23781 1.15613 0.22372 0.39693 0.39679 1.13256 0.85909 0.96547 0.92519 0.93426 1.18305 1.23698 0.23031 0.40137 0.45480 1.13254 0.85917 0.97914 0.84083 1.26605 1.04884 1.06513 0.43177 0.27586 0.34077 1.16025 0.82968 0.93481 0.80382 0.75951 1.06091 0.93480 -0.02792 0.20326 0.23837 1.15908 0.83132 0.82083 0.68554 0.95696 1.04153 1.13000 0.11301 0.25525 0.38562 1.17448 0.81396 0.74667 0.57249 0.82708 0.74439 0.96750 0.01413 -0.00176 0.18459 1.17426 0.81418 0.72847 0.62021 0.87123 0.90754 0.89929 0.07870 0.17465 0.13919 1.17452 0.81386 0.76848 0.57216 0.90113 0.83253 0.80708 0.04585 0.13988 0.23024 1.17442 0.81419 0.74411 0.60836 0.86462 0.87925 0.83715 0.07327 0.14882 0.11576 1.17449 0.81414 0.74398 0.75289 0.80020 0.92618 0.83365 0.12977 0.20768 0.14949 1.17437 0.81434 0.74825 0.66014 0.73755 0.94284 0.94843 0.07430 0.19179 0.20575 1.17455 0.81442 0.80479 0.11735 0.81993 0.82476 0.81362 0.09027 0.09709 0.12532 1.17424 0.81447 0.73252 0.69644 0.80592 0.92083 0.96349 0.10028 0.18282 0.21158 0.51218 0.21633 0.50696 0.23072 0.51051 0.26019 0.51391 0.29621 0.51322 0.27594 0.51179 0.22504 0.51156 0.21352 0.51246 0.28655 0.51239 0.28383 0.51378 0.25135 0.49021 0.17955 0.51116 0.25818 0.51106 0.25697 0.50488 0.22462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H 0.238802 -0.220980 -0.271066 -0.323093 -0.240104 0.102519 -0.379152 -0.043534 -0.407722 -0.285731 -0.259962 -0.532469 -0.497766 0.317908 -0.602589 0.271494 0.262321 0.229301 0.189875 0.210837 0.263174 0.274923 0.200991 0.203775 0.234872 0.330239 0.230662 0.231976 0.270502 0.00000 -2.93559507e-01 1.04899602e+00 -6.60780268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7462 2.6663 -1.6795 3.2383 -63.2048 -98.0887 -98.8925 4.2997 -10.3632 -2.8658 23.5239 -11.3600 -12.1638 4.2997 -10.3632 -2.8658 80.1309 -21.8538 22.1171 -22.2186 -29.2704 -17.2782 6.1672 -16.7915 -6.9330 22.7108 -4603.1750 -1308.4239 -293.1792 150.2870 -161.1305 -3.1768 31.4883 -9.6829 46.8727 -1195.2496 -1067.6684 -291.6982 4.0803 -3.4670 17.6584 0 -1120.6690685 9.254E-9 5.622E-5 17.4894267,-8.4459074,-9.0435193,3.1966975,-7.7047524,-2.13066 C01 [X(C8H14N2O4S1)] -0.2935595 1.048996 -0.6607803 @ 0.000040183 0.000098559 -0.000050713 -0.000053019 -0.000044795 0.000149239 -0.000016937 0.000013538 -0.000027553 0.000090190 -0.000121673 0.000052094 -0.000022103 -0.000131364 0.000057379 -0.000049386 -0.000001749 -0.000009641 0.000063197 -0.000024962 -0.000078898 -0.000026365 -0.000006130 0.000029634 -0.000020720 -0.000089579 -0.000112115 0.000033840 -0.000056335 0.000025305 0.000041818 0.000018777 0.000017856 -0.000048118 0.000110397 -0.000162541 -0.000013249 -0.000036715 -0.000027813 -0.000014548 0.000279215 -0.000029579 0.000014992 -0.000003393 0.000001962 0.000006562 0.000028819 -0.000011147 -0.000012511 0.000017509 0.000034644 -0.000001558 0.000020467 0.000046595 -0.000010335 -0.000000847 -0.000000813 -0.000005632 -0.000016607 -0.000001158 0.000024298 -0.000032702 0.000047000 0.000018870 -0.000023922 0.000028128 0.000000387 0.000000874 0.000013240 -0.000000164 0.000012917 0.000011946 0.000019702 0.000011243 0.000009357 -0.000039005 -0.000033205 -0.000029266 -0.000003562 -0.000020412 0.000033388 -0.000002743 0.000043852 0.000004932 -0.000014086 -0.000011778 -0.000021463 220.1615999999999 AuxInfo=1/0/N:15,13,9,11,12,8,10,14,7,6,5,3,2,4,1/CRV:7.3,8.3,10.2,11.1/rA:29SOOOO1N2NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;;s4;;s2;s8;s1s6s8;s3s9;s1s2;s3;s4s5s7;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000103883 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:15,13,9,11,12,8,10,14,7,6,5,3,2,4,1/CRV:7.3,8.3,10.2,11.1/rA:29SOOOO1N2NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;;s4;;s2;s8;s1s6s8;s3s9;s1s2;s3;s4s5s7;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5205.inp" -scrdir="/scratch/" chk=000103883-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 000103883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000068 0.117532 0.028759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.100632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.6699530677 186 428 186 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:15,13,9,11,12,8,10,14,7,6,5,3,2,4,1/CRV:7.3,8.3,10.2,11.1/rA:29SOOOO1N2NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;;s4;;s2;s8;s1s6s8;s3s9;s1s2;s3;s4s5s7;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.726360 0.000000 5.915319 4.347874 0.000000 2.937446 4.631887 6.746226 0.000000 5.246332 6.315111 7.589609 2.403798 0.000000 2.830824 3.598572 5.510891 1.470099 2.756094 0.000000 4.899054 6.866674 8.776177 2.257338 2.356709 3.588407 0.000000 2.797086 1.483326 3.797100 3.727042 5.098187 2.449204 5.968187 0.000000 3.683789 2.518954 2.403710 4.456462 5.610965 3.214077 6.601504 1.542505 0.000000 1.825331 2.410842 4.952951 2.267883 4.047249 1.304844 4.524818 1.535631 2.549831 0.000000 4.968723 3.055530 1.464755 5.912856 6.870560 4.579045 8.060684 2.548613 1.532367 3.914265 0.000000 1.935594 1.440757 4.941415 4.568133 6.630362 3.912131 6.705932 2.391288 3.123578 2.608905 3.921297 0.000000 7.215454 5.328842 1.461495 8.133257 8.870070 6.838776 10.176605 4.971729 3.740235 6.268469 2.428970 6.027550 0.000000 4.387588 5.922833 7.639141 1.453021 1.243464 2.423048 1.375533 4.870006 5.486949 3.555200 6.885263 5.991414 8.999922 0.000000 6.363362 8.279264 9.983652 3.668868 2.927930 4.887340 1.465552 7.318938 7.896834 5.925493 9.325004 8.167080 11.365824 2.482081 0.000000 3.643428 2.063428 4.127213 4.070810 5.013258 2.672571 6.210638 1.102496 2.192401 2.177794 2.770050 3.279971 5.127276 5.004353 7.470846 0.000000 4.160933 3.449032 2.667959 4.182974 4.941211 2.949867 6.155557 2.160380 1.104994 2.750235 2.167773 4.030539 4.027698 4.980177 7.343427 2.548713 0.000000 3.443279 2.794060 2.584895 4.606439 6.047285 3.621314 6.701578 2.195668 1.106075 2.812418 2.165481 2.871654 3.977269 5.742117 8.034985 3.111897 1.775456 0.000000 5.546093 3.485897 2.126108 6.134211 6.769106 4.702347 8.224433 2.836729 2.188524 4.240515 1.114477 4.610762 2.690712 6.958983 9.415972 2.605841 2.497458 3.095355 0.000000 4.969580 2.705199 2.127179 6.403845 7.604354 5.117532 8.625800 2.784726 2.189810 4.228891 1.112134 3.547199 2.706354 7.507352 9.956278 3.064105 3.098307 2.563098 1.801914 0.000000 2.493267 2.132706 4.434061 5.029927 7.072414 4.382558 7.138005 2.808985 2.968477 3.127763 3.696875 1.104063 5.529833 6.439584 8.591244 3.820898 3.900741 2.368968 4.590210 3.328454 0.000000 2.518944 2.066764 5.824742 5.308632 7.435433 4.775362 7.349984 3.315687 4.156219 3.500830 4.775000 1.098138 6.782801 6.736432 8.807204 4.042447 5.096934 3.921446 5.415044 4.214023 1.828626 0.000000 7.294475 5.211693 2.136495 8.570880 9.515387 7.282136 10.702658 5.169287 4.115403 6.544798 2.720651 5.866979 1.111322 9.554932 11.960068 5.361137 4.649021 4.266284 3.080859 2.522574 5.360335 6.475903 0.000000 7.686572 5.655129 2.135550 8.353700 8.843599 6.981757 10.361247 5.191054 4.105548 6.540094 2.724787 6.559409 1.111148 9.111212 11.492397 5.110236 4.258248 4.593792 2.508954 3.110258 6.216101 7.311643 1.805943 0.000000 7.913168 6.246197 2.062376 8.753692 9.435301 7.530442 10.710942 5.830946 4.465966 7.014799 3.350584 6.806344 1.101257 9.572530 11.858706 6.065232 4.617910 4.535218 3.680335 3.689405 6.186978 7.589797 1.805644 1.804861 0.000000 4.432790 6.690285 8.867284 2.302210 3.224864 3.766872 1.020322 5.965641 6.641385 4.447824 8.140173 6.330371 10.293291 2.059629 2.169169 6.347003 6.333416 6.606620 8.418469 8.606459 6.747872 6.892038 10.741162 10.570575 10.829894 0.000000 6.807175 8.783999 10.841089 4.289395 3.709151 5.550066 2.129790 7.940400 8.666839 6.518915 10.090134 8.646330 12.218074 3.226659 1.105309 8.054138 8.192311 8.818960 10.162473 10.653371 9.160083 9.179171 12.761424 12.333668 12.762407 2.559290 0.000000 6.849880 8.896062 10.318008 4.273490 3.653062 5.521151 2.133812 7.915361 8.335075 6.511849 9.791306 8.675889 11.722521 3.195069 1.105860 8.167204 7.739035 8.363000 9.958133 10.455938 8.984540 9.350666 12.351298 11.909171 12.127899 2.592214 1.799894 0.000000 6.812477 8.435841 9.881076 3.936846 2.468422 4.910058 2.087583 7.354140 7.886339 6.085412 9.235151 8.501831 11.210453 2.532899 1.101439 7.370553 7.232005 8.150273 9.209231 9.941209 8.938565 9.201744 11.866506 11.239133 11.703233 3.017952 1.793347 1.792415 0.000000 C8H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:15,13,9,11,12,8,10,14,7,6,5,3,2,4,1/CRV:7.3,8.3,10.2,11.1/rA:29SOOOO1N2NCCC3CCCC3CHHHHHHHHHHHHHH/rB:;;;;s4;;s2;s8;s1s6s8;s3s9;s1s2;s3;s4s5s7;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8581462 0.2098718 0.1773944 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= 7503 NPrTT= 37484 LenC2= 6358 LenP2D= 20098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.62D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1120.39887406296 -1120.19356200869 0.205312054271 -1120.55741945370 -0.363857445012 -1120.58869513643 -0.031275682727 -1120.65499822955 -0.066303093115 -1120.66734894841 -0.012350718864 -1120.66884895003 -0.001500001622 -1120.66898469458 -0.000135744548 -1120.66901572679 -0.000031032210 -1120.66906659259 -0.000050865797 -1120.66906352445 0.000003068135 -1120.66906722711 -0.000003702656 -1120.66906721108 0.000000016029 -1120.66906729459 -0.000000083508 -1120.66906729899 -0.000000004401 -1120.66906729927 -0.000000000279 -1120.66906729930 -0.000000000030 -1120.66906729929 0.000000000010 -1120.66906730 18 1.116386052545e+03 -4.849079572824e+03 1.506354499912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510352. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.54D-15 1.11D-09 XBig12= 2.24D+02 6.51D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.54D-15 1.11D-09 XBig12= 1.33D+02 2.46D+00. 87 vectors produced by pass 2 Test12= 8.54D-15 1.11D-09 XBig12= 9.06D-01 1.00D-01. 87 vectors produced by pass 3 Test12= 8.54D-15 1.11D-09 XBig12= 4.16D-04 1.65D-03. 61 vectors produced by pass 4 Test12= 8.54D-15 1.11D-09 XBig12= 4.20D-08 3.43D-05. 7 vectors produced by pass 5 Test12= 8.54D-15 1.11D-09 XBig12= 4.30D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 8.54D-15 1.11D-09 XBig12= 5.74D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.116 -13.274 135.021 -7.081 -12.869 91.061 270.902 -29.079 259.182 -20.918 -47.530 165.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.400S 2017-07-29T06:04:48.000+02:00 -88.11160 -18.82551 -18.80202 -18.76356 -18.74681 -14.06041 -14.03640 -10.04425 -9.99171 -9.98758 -9.97853 -9.94684 -9.93681 -9.93542 -9.91019 -7.71244 -5.73491 -5.73117 -5.72213 -1.01818 -0.98136 -0.94870 -0.93245 -0.86336 -0.81974 -0.73445 -0.71808 -0.67226 -0.64965 -0.61662 -0.58268 -0.55351 -0.53971 -0.52133 -0.48127 -0.46664 -0.44548 -0.43753 -0.42565 -0.41998 -0.41945 -0.40802 -0.40002 -0.39682 -0.38370 -0.37852 -0.36682 -0.36449 -0.35457 -0.35035 -0.33096 -0.31740 -0.31579 -0.29763 -0.26744 -0.25934 -0.24813 -0.24088 -0.22938 -0.22530 -0.20898 -0.20536 -0.05416 -0.03781 -0.01169 -0.00110 0.03130 0.03945 0.05653 0.06535 0.08220 0.09438 0.09579 0.10635 0.11517 0.11841 0.12604 0.13771 0.14192 0.15229 0.15543 0.16323 0.16678 0.17019 0.17503 0.18101 0.18998 0.21183 0.21898 0.22524 0.22702 0.23320 0.23968 0.24451 0.25371 0.26760 0.27549 0.28858 0.29914 0.30939 0.31091 0.32518 0.32956 0.33635 0.34253 0.35099 0.37166 0.38473 0.39033 0.40172 0.42371 0.43376 0.46046 0.46322 0.47733 0.48787 0.50948 0.51491 0.52182 0.55684 0.57205 0.58129 0.59086 0.61203 0.61864 0.62132 0.64407 0.69613 0.71261 0.75541 0.80582 0.81075 0.81423 0.82044 0.84153 0.85121 0.85608 0.86985 0.88583 0.89834 0.91349 0.93162 0.94962 0.97345 0.98635 1.00771 1.01573 1.03094 1.05529 1.05802 1.06892 1.08325 1.08600 1.10155 1.11183 1.14527 1.18656 1.21953 1.24735 1.31980 1.35067 1.38732 1.44820 1.62828 1.63876 1.67828 1.71428 5.10308 5.11998 5.17918 7.41312 22.34490 22.41052 22.48377 22.51758 22.53435 22.55229 22.59079 22.64493 31.45463 31.48615 41.47391 41.49515 41.52478 41.52575 191.66464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H 0.238758 -0.220980 -0.271092 -0.323093 -0.240068 0.102535 -0.379069 -0.043672 -0.407609 -0.285646 -0.259912 -0.532406 -0.497714 0.317821 -0.602662 0.271499 0.262321 0.229264 0.189853 0.210804 0.263157 0.274905 0.200976 0.203758 0.234862 0.330219 0.230672 0.231987 0.270534 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 O O O N N C C C C C C C C 0.238758 -0.220980 -0.271092 -0.323093 -0.240068 0.102535 -0.048850 0.227827 0.083977 -0.285646 0.140744 0.005656 0.141881 0.317821 0.130530 0.00000 -2.98099549e-01 1.09525796e+00 -5.78662234e-01 1.92116378e+02 -1.32744399e+01 1.35020650e+02 -7.08055081e+00 -1.28686836e+01 9.10611993e+01 -4.0380 -3.6039 -0.0019 0.0012 0.0015 6.4939 19.6140 27.4063 44.0849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3345 27.3826 44.0194 64.0638 73.2617 73.8797 92.5401 97.2042 120.2992 156.2248 171.9199 193.4296 220.0713 229.4579 241.6273 283.9493 303.5347 326.2281 424.3606 462.3882 472.9227 522.8161 565.5407 568.8568 583.5953 633.0393 672.5830 682.4826 738.4821 775.6094 850.7641 864.2175 883.2796 896.0632 929.7734 980.6282 1036.9496 1041.2339 1058.2868 1084.6878 1096.0220 1118.7078 1125.0593 1131.4114 1147.4911 1158.7657 1174.2843 1184.1042 1191.2624 1241.9242 1272.4547 1282.0995 1307.4467 1329.5993 1387.3638 1430.3160 1439.1094 1449.7614 1458.4239 1458.6834 1468.1665 1472.7677 1483.7006 1492.6553 1512.3298 1580.4789 1735.1203 2915.0706 2927.7775 2972.5852 2981.2325 2999.3924 3011.4490 3020.3181 3060.1087 3063.9507 3080.4232 3104.3815 3113.3994 3138.7710 3573.1195 5.6610 4.9425 4.1078 3.6321 2.8044 4.5027 3.4349 1.1372 2.7668 3.5981 4.4874 5.8762 1.3849 2.0289 5.2694 5.9972 5.0824 5.5776 3.6465 6.7972 6.5899 9.1454 4.8818 1.1707 5.3796 7.2514 5.5625 12.0454 4.0729 1.9338 2.7584 4.5220 3.8667 5.5092 1.4550 3.2317 4.6860 5.5510 3.7971 4.5198 1.9342 1.4460 1.2816 3.2882 1.6366 1.4977 1.1782 1.2324 2.3527 1.2658 1.1349 1.1896 1.3075 1.2896 1.3770 1.1544 1.1575 1.0880 1.0519 1.3204 1.0668 1.0713 1.0453 1.0787 1.3383 11.9675 10.1122 1.0539 1.0378 1.1029 1.0353 1.1028 1.0606 1.0602 1.1026 1.0910 1.0976 1.0973 1.0985 1.1068 1.0773 0.0012 0.0022 0.0047 0.0088 0.0089 0.0145 0.0173 0.0063 0.0236 0.0517 0.0781 0.1295 0.0395 0.0629 0.1813 0.2849 0.2759 0.3497 0.3869 0.8562 0.8684 1.4728 0.9199 0.2232 1.0795 1.7121 1.4826 3.3056 1.3087 0.6854 1.1763 1.9899 1.7774 2.6063 0.7411 1.8310 2.9687 3.5458 2.5056 3.1331 1.3690 1.0662 0.9558 2.4800 1.2697 1.1849 0.9573 1.0181 1.9672 1.1503 1.0827 1.1522 1.3169 1.3433 1.5615 1.3914 1.4124 1.3473 1.3183 1.6553 1.3548 1.3691 1.3558 1.4160 1.8034 17.6130 17.9373 5.2766 5.2412 5.7417 5.4212 5.8454 5.6670 5.6981 6.0833 6.0347 6.1364 6.2303 6.2736 6.4245 8.1037 5.8440 3.4134 1.7908 6.3260 2.9043 0.6198 0.4266 0.2158 3.4856 2.5998 1.7237 0.8814 4.1554 8.5253 3.1133 4.9439 11.7053 10.7499 2.0585 4.7070 2.2157 2.9679 38.9471 130.1223 55.6344 37.9451 14.8156 18.1098 7.2952 9.4719 51.0134 210.3811 136.8827 96.1908 19.8863 41.5688 56.5239 372.0790 5.9928 86.7187 7.8711 0.4013 0.5876 14.3588 35.2055 7.4359 3.6164 7.6261 204.7445 5.4322 3.6803 9.1968 7.4786 2.8855 26.4596 24.2972 0.7738 1.0534 9.3356 200.9518 17.5935 5.0620 16.0687 6.2010 178.1879 66.3548 266.5535 44.7894 106.4972 48.0091 84.5375 67.4394 8.3258 48.2250 37.0771 1.8783 22.2294 30.8093 4.0317 10.3739 32.8136 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.05 0.00 0.02 -0.07 0.07 -0.05 0.08 -0.06 -0.01 -0.05 -0.07 0.16 0.20 0.35 0.01 -0.05 -0.03 -0.03 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