Gaussian 09 GINC-KIMIK2030 CBGUSER 000085596 EM64L-G09RevD.01 14-Jun-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 250.21229999999986 0 1 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,16,9,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31SO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s4;s1;s4;s7;s7;s8s10;s8s11;s9;s9;s6;s14s16;s15s16;s4;s10;s11;s12;s13;s14;s15;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14829.inp" -scrdir="/scratch/" chk=000085596.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085596 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 2 3 5 8 7 9 19 28 29 16 30 31 10 11 12 13 14 15 12 20 13 21 22 23 17 24 18 25 17 18 26 27 1.4562 1.4562 1.7088 1.746 1.4085 1.4104 1.0163 1.0273 1.0273 1.4103 1.0114 1.0113 1.3957 1.3957 1.3949 1.3948 1.3948 1.3948 1.3948 1.0871 1.3948 1.0866 1.0864 1.0864 1.3948 1.0871 1.3949 1.0866 1.3948 1.3949 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 7 7 9 1 1 28 16 16 30 4 4 10 1 1 12 4 4 14 7 7 12 7 7 13 8 8 10 8 8 11 9 9 17 9 9 18 6 6 17 14 14 16 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 5 8 5 8 8 9 19 19 28 29 29 30 31 31 10 11 11 12 13 13 14 15 15 12 20 20 13 21 21 10 22 22 11 23 23 17 24 24 18 25 25 17 18 18 16 26 26 16 27 27 119.7826 108.8218 108.3966 108.7087 108.5167 100.9816 132.6299 113.7216 113.6485 117.6459 117.65 113.8665 120.0329 120.0351 119.9316 120.0624 120.0616 119.8761 120.0155 119.9904 119.9941 120.0024 120.0009 119.9966 120.0612 120.6252 119.3134 120.0606 121.5442 118.3825 120.0023 121.2381 118.7583 120.0056 121.2441 118.7502 120.005 120.6777 119.3172 119.9995 121.5985 118.388 120.0049 119.9961 119.999 119.9993 119.3029 120.6978 120.0006 119.3153 120.6835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 8 8 2 2 3 3 5 5 9 9 19 19 7 7 19 19 30 30 31 31 4 4 11 11 4 4 10 10 1 1 13 13 1 1 12 12 4 4 15 15 4 4 14 14 7 7 20 20 7 7 21 21 9 9 24 24 9 9 25 25 6 6 18 18 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 28 29 28 29 28 29 12 13 12 13 12 13 10 11 10 11 14 15 14 15 17 18 17 18 12 20 12 20 13 21 13 21 10 22 10 22 11 23 11 23 17 24 17 24 18 25 18 25 8 22 8 22 8 23 8 23 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 27 -5.0451 137.1462 -137.0717 5.1195 108.8951 -108.9136 -155.7397 24.2478 -24.1776 155.8099 90.0001 -90.0124 -149.9487 30.0676 29.9638 -150.0199 -150.046 29.9182 30.0415 -149.9944 -0.1394 179.8995 -179.905 0.1338 -179.974 0.1596 0.0098 -179.8566 179.9781 1.2918 -0.0057 -178.692 179.9914 -0.4227 0.0039 179.5898 -179.9874 0.1194 0.0001 -179.8931 179.9723 0.0391 0.0082 -179.9251 -179.9662 1.4129 -0.002 -178.623 -0.0089 -179.605 179.8592 0.2631 0.0008 179.8967 178.7281 -1.376 -0.0123 -179.9763 179.9218 -0.0421 0.0 -179.7269 178.6649 -1.062 -179.9508 0.0126 0.0103 179.9738 179.957 -0.3199 -0.0042 179.719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8023 LenP2D= 25902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00639 0.01086 0.01182 0.01501 0.01557 0.01557 0.01607 0.01746 0.01959 0.01983 0.02066 0.02118 0.02143 0.02149 0.02154 0.02155 0.02156 0.02157 0.02158 0.02158 0.02158 0.02162 0.02177 0.02229 0.02592 0.02802 0.10382 0.10594 0.13425 0.13722 0.15830 0.15919 0.15943 0.15991 0.15998 0.15998 0.16000 0.16000 0.16001 0.16002 0.16012 0.16032 0.18291 0.19081 0.21495 0.21997 0.22299 0.22807 0.23061 0.23697 0.24082 0.24684 0.24985 0.24997 0.26306 0.27263 0.30447 0.35149 0.35150 0.35151 0.35182 0.35206 0.35231 0.35259 0.35521 0.41070 0.42170 0.42297 0.42677 0.43066 0.43193 0.43952 0.43998 0.44955 0.45636 0.45738 0.45760 0.46001 0.46373 0.46443 0.46469 0.46477 0.46515 0.47788 0.49597 0.53151 0.93223 RFO step: Lambda=-1.40234245D-06. 1 2 3 0.00206073 0.00000256 0.00000000 0.00002749 0.00002745 0.00002745 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 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.08471 3.08501 3.50285 3.50858 2.63967 2.70438 1.93018 1.95529 1.95533 2.63839 1.91889 1.91890 2.70450 2.70169 2.65931 2.65792 2.68066 2.68312 2.65160 2.07257 2.65512 2.06489 2.06836 2.06888 2.65963 2.07247 2.65747 2.06904 2.69303 2.69481 2.07244 2.07262 2.15374 1.84332 1.88596 1.84177 1.88486 1.82855 2.23199 2.02532 2.02568 1.87019 1.86986 1.96628 2.11029 2.10988 2.06287 2.06906 2.13949 2.07417 2.07055 2.07299 2.13943 2.08352 2.13086 2.06737 2.11118 2.08598 2.08603 2.10121 2.09316 2.08831 2.06543 2.09917 2.11840 2.07476 2.09641 2.11143 2.11282 2.08500 2.08531 2.10784 2.08989 2.08518 2.11127 2.10980 2.06211 2.10545 2.08786 2.08975 2.11041 2.08429 2.08832 0.08705 2.20129 -2.21912 -0.10488 2.07649 -2.09246 -2.74676 0.37273 -0.37980 2.73969 1.57721 -1.58649 -2.97929 0.19544 0.18476 -2.92369 -2.43693 0.76304 0.68220 -2.40102 0.01293 -3.13379 3.13583 -0.01089 -3.12451 0.01918 -0.01480 3.12889 3.12475 0.01731 0.01640 -3.09104 3.13444 0.01339 0.01584 -3.10521 -3.13284 -0.02779 -0.01427 3.09078 -3.08337 0.06941 0.00198 -3.12843 3.10354 -0.01291 0.01980 -3.09665 -0.00091 3.11991 3.13858 -0.02379 -0.00231 -3.10703 3.10522 0.00050 -0.02200 3.13688 3.10841 -0.01590 -0.02180 3.13932 3.09472 -0.02735 -3.12668 -0.00239 0.01991 -3.13899 -3.13484 -0.01281 0.00177 3.12380 -0.00038 -0.00039 0.00020 0.00043 -0.00012 -0.00007 0.00003 -0.00010 -0.00010 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00004 -0.00012 0.00001 -0.00004 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00014 -0.00003 -0.00010 -0.00009 -0.00011 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00010 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00006 0.00005 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00079 -0.00080 0.00167 0.00111 -0.00037 -0.00005 0.00006 -0.00065 -0.00065 -0.00002 0.00001 0.00000 0.00007 -0.00005 -0.00011 -0.00020 -0.00013 0.00000 0.00003 0.00001 0.00009 -0.00004 -0.00006 -0.00002 0.00002 -0.00004 -0.00005 -0.00010 -0.00013 0.00003 -0.00004 -0.00002 -0.00019 0.00020 0.00020 0.00008 0.00024 -0.00067 0.00074 -0.00016 -0.00054 -0.00104 -0.00114 0.00068 0.00012 0.00009 -0.00020 -0.00006 0.00010 -0.00004 0.00004 -0.00020 0.00016 -0.00037 0.00033 0.00005 0.00010 -0.00009 -0.00001 -0.00008 0.00009 -0.00002 -0.00017 0.00017 0.00001 0.00003 -0.00009 0.00008 0.00007 -0.00002 -0.00005 -0.00016 0.00025 -0.00012 0.00014 -0.00009 -0.00005 -0.00004 0.00005 -0.00001 0.00014 0.00012 -0.00027 -0.00041 -0.00023 -0.00037 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-0.00002 0.00001 0.00001 0.00009 -0.00007 -0.00015 -0.00037 -0.00003 -0.00011 0.00000 0.00001 0.00018 -0.00004 -0.00007 -0.00002 -0.00002 -0.00004 0.00004 -0.00010 -0.00010 -0.00010 -0.00005 0.00000 -0.00017 0.00034 0.00007 0.00010 0.00017 -0.00062 0.00092 -0.00013 -0.00072 -0.00112 -0.00129 0.00030 0.00011 0.00003 -0.00014 0.00004 -0.00008 0.00004 -0.00016 -0.00036 0.00052 -0.00046 0.00046 0.00004 0.00007 -0.00007 0.00000 -0.00006 0.00026 -0.00021 -0.00035 0.00041 -0.00006 -0.00022 0.00022 0.00001 0.00010 -0.00004 -0.00005 -0.00016 0.00048 -0.00033 0.00011 -0.00013 0.00002 -0.00012 -0.00001 0.00013 0.00013 0.00009 -0.00021 -0.00031 -0.00127 -0.00039 -0.00134 -0.00035 -0.00131 -0.00051 -0.00048 -0.00055 -0.00051 -0.00065 -0.00061 -0.00064 -0.00030 -0.00465 -0.00431 -0.00127 -0.00197 0.00275 0.00204 -0.00052 -0.00042 -0.00008 0.00002 0.00017 -0.00004 -0.00016 -0.00037 -0.00017 0.00012 0.00017 0.00046 -0.00014 -0.00009 -0.00016 -0.00011 0.00015 0.00035 0.00017 0.00038 -0.00056 -0.00074 0.00014 -0.00005 0.00056 0.00100 -0.00012 0.00031 0.00015 0.00011 0.00036 0.00032 -0.00018 -0.00039 -0.00046 -0.00068 -0.00013 0.00014 0.00006 0.00033 0.00009 -0.00027 -0.00033 -0.00069 0.00019 -0.00008 0.00010 -0.00017 -0.00017 0.00019 -0.00008 0.00029 3.08358 3.08387 3.50524 3.51061 2.63923 2.70431 1.93027 1.95506 1.95510 2.63837 1.91890 1.91890 2.70459 2.70162 2.65916 2.65755 2.68062 2.68301 2.65160 2.07258 2.65530 2.06486 2.06829 2.06886 2.65960 2.07243 2.65751 2.06894 2.69293 2.69471 2.07240 2.07262 2.15357 1.84366 1.88604 1.84187 1.88503 1.82793 2.23291 2.02518 2.02496 1.86907 1.86857 1.96658 2.11040 2.10992 2.06273 2.06909 2.13941 2.07421 2.07039 2.07263 2.13995 2.08306 2.13132 2.06741 2.11124 2.08591 2.08603 2.10115 2.09342 2.08810 2.06507 2.09959 2.11833 2.07454 2.09663 2.11144 2.11292 2.08496 2.08525 2.10768 2.09037 2.08485 2.11138 2.10967 2.06213 2.10532 2.08786 2.08987 2.11053 2.08438 2.08811 0.08674 2.20002 -2.21950 -0.10623 2.07614 -2.09377 -2.74728 0.37224 -0.38034 2.73918 1.57656 -1.58710 -2.97993 0.19514 0.18011 -2.92800 -2.43819 0.76107 0.68495 -2.39898 0.01241 -3.13421 3.13575 -0.01087 -3.12434 0.01915 -0.01496 3.12853 3.12458 0.01744 0.01656 -3.09058 3.13430 0.01330 0.01568 -3.10532 -3.13269 -0.02744 -0.01410 3.09115 -3.08393 0.06867 0.00211 -3.12848 3.10410 -0.01192 0.01968 -3.09634 -0.00075 3.12002 3.13895 -0.02347 -0.00249 -3.10742 3.10476 -0.00018 -0.02213 3.13702 3.10846 -0.01557 -0.02170 3.13905 3.09439 -0.02805 -3.12648 -0.00247 0.02000 -3.13917 -3.13501 -0.01261 0.00169 3.12409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000429 0.000068 0.005872 0.002059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.670257e-06 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 R30 R31 R32 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 2 3 5 8 7 9 19 28 29 16 30 31 10 11 12 13 14 15 12 20 13 21 22 23 17 24 18 25 17 18 26 27 1.6324 1.6325 1.8536 1.8567 1.3969 1.4311 1.0214 1.0347 1.0347 1.3962 1.0154 1.0154 1.4312 1.4297 1.4072 1.4065 1.4185 1.4198 1.4032 1.0968 1.405 1.0927 1.0945 1.0948 1.4074 1.0967 1.4063 1.0949 1.4251 1.426 1.0967 1.0968 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 7 7 9 1 1 28 16 16 30 4 4 10 1 1 12 4 4 14 7 7 12 7 7 13 8 8 10 8 8 11 9 9 17 9 9 18 6 6 17 14 14 16 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 5 8 5 8 8 9 19 19 28 29 29 30 31 31 10 11 11 12 13 13 14 15 15 12 20 20 13 21 21 10 22 22 11 23 23 17 24 24 18 25 25 17 18 18 16 26 26 16 27 27 123.4001 105.6144 108.0578 105.5255 107.9946 104.7684 127.8837 116.042 116.0628 107.1541 107.135 112.6594 120.9107 120.8874 118.1936 118.5483 122.584 118.8411 118.6338 118.7734 122.5801 119.3772 122.0893 118.4515 120.9615 119.5179 119.5205 120.3906 119.929 119.6516 118.3402 120.2739 121.3752 118.8749 120.1155 120.9758 121.056 119.4617 119.4792 120.7705 119.7422 119.4718 120.9669 120.8825 118.1499 120.6332 119.6258 119.7337 120.9174 119.4212 119.652 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 3 3 8 8 2 2 3 3 5 5 9 9 19 19 7 7 19 19 30 30 31 31 4 4 11 11 4 4 10 10 1 1 13 13 1 1 12 12 4 4 15 15 4 4 14 14 7 7 20 20 7 7 21 21 9 9 24 24 9 9 25 25 6 6 18 18 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 28 29 28 29 28 29 12 13 12 13 12 13 10 11 10 11 14 15 14 15 17 18 17 18 12 20 12 20 13 21 13 21 10 22 10 22 11 23 11 23 17 24 17 24 18 25 18 25 8 22 8 22 8 23 8 23 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 4.9876 126.1244 -127.146 -6.0093 118.9744 -119.8889 -157.3778 21.3556 -21.7608 156.9727 90.3672 -90.8993 -170.7008 11.1981 10.5859 -167.5151 -139.6256 43.7189 39.0873 -137.5681 0.7411 -179.5527 179.6699 -0.6238 -179.0215 1.0991 -0.8481 179.2724 179.0351 0.992 0.9394 -177.1037 179.5901 0.7672 0.9076 -177.9154 -179.4983 -1.5923 -0.8176 177.0885 -176.6641 3.9769 0.1132 -179.2458 177.8195 -0.7398 1.1343 -177.425 -0.0519 178.7575 179.8275 -1.3631 -0.1325 -178.0199 177.9161 0.0287 -1.2604 179.7303 178.0985 -0.9108 -1.2488 179.8696 177.3143 -1.5673 -179.1454 -0.1371 1.1405 -179.8512 -179.6128 -0.7338 0.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 250.21229999999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,16,9,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31SO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s4;s1;s4;s7;s7;s8s10;s8s11;s9;s9;s6;s14s16;s15s16;s4;s10;s11;s12;s13;s14;s15;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456154 0.000000 1.456250 2.519449 0.000000 5.945965 6.552556 6.555596 0.000000 1.708763 2.577941 2.576212 6.492273 0.000000 10.583320 10.789471 11.596785 5.610379 10.693570 0.000000 4.537476 5.184338 5.187214 1.408489 5.144354 6.645347 0.000000 1.745973 2.602602 2.604617 4.199992 2.665511 9.001506 2.791504 0.000000 6.978807 7.449104 7.749802 1.410386 7.374214 4.199993 2.581433 5.258662 0.000000 4.024059 4.988348 4.338396 2.429282 4.648928 7.875736 1.395714 2.416044 3.753270 0.000000 4.023748 4.335127 4.990508 2.429299 4.648741 6.689828 1.395744 2.415962 3.122092 2.415963 0.000000 2.725975 3.852340 2.961218 3.704942 3.455685 8.969459 2.417433 1.394939 4.957563 1.394836 2.789680 0.000000 2.725520 2.958121 3.853866 3.704952 3.455394 7.948444 2.417449 1.394800 4.498649 2.789681 1.394834 2.415912 0.000000 8.209050 8.618331 8.917735 2.429424 8.715198 3.704971 3.751860 6.480835 1.394822 4.853607 4.310035 6.124788 5.703686 0.000000 7.005471 7.414227 7.958927 2.429428 7.124229 3.704999 3.120476 5.391240 1.394849 4.309399 3.252404 5.313313 4.498708 2.415885 0.000000 9.317709 9.593040 10.274384 4.200102 9.501717 1.410277 5.257034 7.692418 2.789716 6.480399 5.391412 7.599761 6.695378 2.415871 2.415977 0.000000 9.297676 9.620030 10.113249 3.705110 9.690546 2.429347 4.956083 7.600085 2.415954 6.124663 5.313822 7.355428 6.695343 1.394810 2.789687 1.394807 0.000000 8.254366 8.558000 9.278806 3.705120 8.288932 2.429288 4.497069 6.695171 2.415951 5.703082 4.498669 6.694828 5.703811 2.789608 1.394858 1.394864 2.415913 0.000000 6.422487 7.120969 6.833109 1.016268 7.061821 6.089840 2.041649 4.701732 2.042517 2.590413 3.256496 3.959228 4.423799 2.589706 3.255927 4.700980 3.958529 4.423199 0.000000 4.873558 5.943233 4.948477 2.670179 5.432298 8.122777 2.162335 3.396541 3.999857 1.087106 3.405720 2.147585 3.876729 4.939805 4.714621 6.727670 6.247597 6.071158 2.444954 0.000000 4.862512 4.928364 5.934656 2.685880 5.428831 5.949457 2.171523 3.389343 2.894537 3.411081 1.086561 3.875782 2.137066 3.955262 2.849436 4.732083 4.759393 3.889265 3.607763 4.319693 0.000000 2.891124 4.206601 2.611744 4.568271 3.536425 9.917014 3.393237 2.167464 5.867066 2.141006 3.875870 1.086388 3.408591 6.994119 6.260215 8.540983 8.257135 7.645470 4.660065 2.449754 4.962090 0.000000 2.890519 2.607524 4.206746 4.568234 3.538393 8.214216 3.393239 2.167427 5.163886 3.875915 2.140943 3.408689 1.086420 6.325144 4.991088 7.059803 7.183018 6.041396 5.355019 4.963004 2.434007 4.320753 0.000000 8.456267 8.892863 9.022273 2.670119 9.121478 4.574647 3.998711 6.728459 2.162070 4.939914 4.715710 6.247919 6.072220 1.087089 3.405577 3.396383 2.147589 3.876641 2.443960 4.887451 4.486762 7.042508 6.761274 0.000000 6.251557 6.703621 7.266779 2.685893 6.197317 4.564601 2.893179 4.731852 2.171333 3.954224 2.849606 4.758573 3.889493 3.411020 1.086627 3.389471 3.875842 2.137201 3.607136 4.484982 2.618049 5.693344 4.358134 4.319521 0.000000 10.252491 10.549844 11.023510 4.574587 10.717052 2.670435 5.871858 8.547579 3.396346 7.000338 6.266772 8.263511 7.652026 2.147433 3.876716 2.162266 1.087088 3.405730 4.666381 7.048475 5.699961 9.141036 8.133318 2.459147 4.962909 0.000000 8.512134 8.768302 9.625996 4.574764 8.360374 2.670083 5.171234 7.070511 3.396456 6.333005 5.001522 7.192187 6.052735 3.876647 2.147622 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7.053585 11.508013 9.107098 0.000000 2.374184 3.468566 2.663592 7.410222 1.034717 12.049437 6.086605 3.591147 8.431269 5.353571 5.744512 4.083982 4.579102 9.740652 8.390895 10.813874 10.840012 9.635339 7.813476 5.999394 6.611569 3.825865 4.713655 9.998610 7.526447 11.833220 9.806114 1.722252 0.000000 11.483847 11.555072 12.546901 6.270142 12.045652 1.015435 7.333550 9.776825 4.862937 8.653765 7.371268 9.794107 8.679013 4.072801 4.565552 2.106418 2.674214 3.377937 6.656775 8.886616 6.534070 10.792665 8.959787 4.781759 5.513679 2.485870 3.708881 12.314295 12.894499 0.000000 10.964285 10.978449 12.174391 6.277600 11.307985 1.015437 7.145993 9.352386 4.860685 8.508573 6.974325 9.525811 8.180709 4.562432 4.071060 2.106186 3.377661 2.672769 6.847267 8.876036 6.074983 10.559502 8.346829 5.514398 4.775951 3.710830 2.482260 11.480079 12.193153 1.742562 0.000000 1.1750267 0.1290033 0.1219733 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 7945 LenP2D= 25535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.23D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1175.94351292392 -1175.97376024374 -0.030247319826 -1176.36540616080 -0.391645917061 -1176.35864405548 0.006762105322 -1176.50965075522 -0.151006699742 -1176.53018062110 -0.020529865876 -1176.53439793063 -0.004217309529 -1176.53487929392 -0.000481363295 -1176.53489682026 -0.000017526338 -1176.53490019393 -0.000003373665 -1176.53488060047 0.000019593456 -1176.53488064957 -0.000000049096 -1176.53488094058 -0.000000291013 -1176.53488112941 -0.000000188831 -1176.53488114815 -0.000000018742 -1176.53488114842 -0.000000000264 -1176.53488114860 -0.000000000182 -1176.53488114860 -0.000000000002 -1176.53488114860 -0.000000000001 -1176.53488115 19 1.173644143535e+03 -5.475098635139e+03 1.768029108923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85790032e+00 -2.95199511e-01 -1.22933708e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.081741050 -0.017587807 -0.074082190 -0.019718329 -0.110984025 0.129637184 -0.103944578 0.134848809 -0.022679975 -0.010131760 0.024305720 -0.000554580 -0.014257298 -0.031198993 -0.042227461 -0.008656245 0.005168701 0.000185255 0.037234144 -0.002739378 -0.000460843 0.037154866 0.013891264 0.000555856 -0.025117050 -0.002569919 0.003418763 -0.010981290 0.011298427 -0.004508072 -0.006587507 -0.018698552 0.007013424 -0.002397109 0.009615146 -0.004705153 0.004704558 -0.009117544 0.003509803 0.008250527 0.007458569 0.005004325 0.002025960 -0.015152347 -0.006748087 0.034307290 -0.019453038 0.000418903 0.001141888 0.015258638 0.005184103 -0.012245693 -0.007379486 -0.006211198 -0.000097891 0.006301666 -0.002591499 0.002548191 0.004300855 -0.003172287 0.005549013 -0.000345163 0.001032158 -0.006468900 0.002104336 -0.000599167 -0.004495192 -0.003757165 0.003900732 -0.001889801 0.005299132 0.003355060 -0.005984615 0.000396949 -0.001383059 0.005565164 0.001731944 0.002095249 0.001513644 -0.005539886 -0.002564175 0.002457621 0.003346492 0.003458207 0.002540973 0.002855924 0.003801430 0.003730800 -0.000777889 0.000552564 0.002507571 -0.002881385 -0.000635272 0.134848809 0.029830914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1176.60428110563 -1176.60439301344 -0.000111907807 -1176.60433718556 0.000055827877 -1176.60439946686 -0.000062281295 -1176.60440270366 -0.000003236803 -1176.60444666668 -0.000043963019 -1176.60444587356 0.000000793124 -1176.60444691616 -0.000001042597 -1176.60444696894 -0.000000052787 -1176.60444700129 -0.000000032346 -1176.60444700256 -0.000000001273 -1176.60444700277 -0.000000000208 -1176.60444700279 -0.000000000023 -1176.60444700279 -0.000000000002 -1176.60444700 14 1.171766425625e+03 -5.397139383305e+03 1.730486850834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.297477 -18.755369 -18.755359 -14.037551 -14.019849 -14.017292 -9.969244 -9.960590 -9.948839 -9.943942 -9.928255 -9.927148 -9.920301 -9.915982 -9.915843 -9.914420 -9.912080 -9.911722 -7.888191 -5.907847 -5.906698 -5.905300 -0.967993 -0.881011 -0.872015 -0.849540 -0.806336 -0.793994 -0.766226 -0.707291 -0.696597 -0.686122 -0.665220 -0.622568 -0.582648 -0.571015 -0.560184 -0.539035 -0.500611 -0.492853 -0.483476 -0.476635 -0.468266 -0.465254 -0.435880 -0.420384 -0.410716 -0.402051 -0.399362 -0.392833 -0.384582 -0.379429 -0.369965 -0.360582 -0.352245 -0.348748 -0.320509 -0.318423 -0.305289 -0.274536 -0.263049 -0.244045 -0.242433 -0.235116 -0.232394 -0.230664 -0.224179 -0.205996 -0.166966 -0.073875 -0.062749 -0.053496 -0.046025 -0.025896 0.000072 0.015700 0.018886 0.046029 0.055214 0.065132 0.085543 0.090909 0.096196 0.097651 0.102901 0.131992 0.137542 0.138802 0.148117 0.150930 0.153144 0.158123 0.167943 0.172521 0.192594 0.208514 0.223074 0.230225 0.233323 0.265321 0.267940 0.278388 0.282323 0.292174 0.296270 0.307272 0.318365 0.323851 0.326340 0.329502 0.341888 0.349056 0.352815 0.355273 0.363119 0.370992 0.374424 0.385112 0.388807 0.390707 0.399979 0.405667 0.409094 0.413493 0.421152 0.427359 0.433534 0.435596 0.445521 0.448625 0.452780 0.466279 0.474719 0.490333 0.498576 0.506183 0.525113 0.546326 0.559278 0.560662 0.579723 0.596197 0.608272 0.610359 0.617877 0.628934 0.635722 0.644209 0.647259 0.657112 0.676501 0.698922 0.712511 0.720026 0.732927 0.792406 0.795171 0.800615 0.820546 0.827720 0.844451 0.866995 0.892112 0.895185 0.915629 0.917329 0.934590 0.940885 0.948031 0.957168 0.966282 0.972787 0.999720 1.007397 1.028848 1.037496 1.049653 1.100901 1.129005 1.136105 1.170699 1.176319 1.207510 1.248528 1.317298 1.368630 1.392471 1.412235 1.447100 1.453594 1.522417 1.553598 5.051176 5.065952 5.108781 7.368494 22.261589 22.311628 22.525502 22.532442 22.559961 22.567909 22.615621 22.619060 22.683603 22.708349 22.765381 22.766618 31.392319 31.481180 31.540108 41.440447 41.451113 191.609869 121.098372 29.119113 29.119111 22.045541 22.047762 22.047140 15.957357 15.957980 15.957143 15.953089 15.954832 15.954716 15.954727 15.954608 15.954999 15.954810 15.955282 15.955229 18.407803 17.470171 17.476551 17.477028 2.549993 1.850732 2.837052 1.849599 2.083342 1.564063 1.615332 1.822228 1.612576 1.608569 1.878671 2.294257 1.428090 1.621837 1.687115 1.625417 1.245384 1.196643 1.479500 1.493356 1.796734 1.412210 2.255795 1.475200 1.318700 1.349732 1.368828 1.291321 1.185185 2.414660 1.692205 1.147730 1.599556 1.064044 1.400265 1.315547 1.311273 1.281452 1.942156 1.218711 2.107582 1.160161 2.210754 2.337755 1.912720 1.590241 1.605579 3.042922 2.279248 1.374610 1.383585 1.897764 2.337808 2.757442 2.765704 1.317130 1.307915 1.269082 1.261591 1.781030 1.214262 1.417645 1.681842 1.389941 1.263549 1.327715 1.496553 1.396474 1.512843 1.485604 1.638631 1.651126 1.345676 0.951974 1.159437 1.288603 1.674711 1.302674 1.558068 1.382127 1.598022 1.249145 1.433253 1.481820 1.582089 1.471816 1.483674 1.599191 1.703526 1.930186 1.729458 1.636755 1.646301 1.655814 1.646056 2.386634 2.060187 1.850070 2.164379 1.871678 1.760206 1.925225 1.834825 2.208599 1.943426 1.972349 2.018548 1.982489 2.300129 2.393029 1.754874 2.072440 1.942927 1.985466 2.078856 2.190770 2.216805 2.423392 2.267181 2.378857 2.691773 3.013764 2.763220 2.971107 2.294661 2.052555 2.373367 2.115290 2.244117 2.649354 2.501847 2.495255 2.322495 2.766263 2.636281 2.641779 2.618500 2.767674 2.553823 2.585437 3.130838 2.786777 2.904464 2.891149 2.951011 2.727130 2.946635 3.061701 2.906857 2.972407 2.872147 3.086925 3.093530 3.065177 3.120848 2.693546 3.436136 2.704232 2.488959 2.650440 2.609550 2.721968 2.699693 3.006491 3.545680 4.549447 3.069290 3.144937 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 0.74104 1.22737 0.97780 1.00510 1.14590 0.58633 1.79831 1.79679 1.79555 0.20891 0.20818 0.20974 0.71702 0.70688 0.67670 0.49108 0.31553 0.45157 1.13286 0.85891 0.97870 1.01353 1.24424 0.98897 1.02891 0.51344 0.39484 0.39588 1.13286 0.85891 0.97863 1.01350 1.10899 0.94203 1.21117 0.44341 0.35364 0.50798 1.15904 0.83123 0.80975 0.76467 0.95030 0.98550 1.19902 0.12064 0.20398 0.49184 1.15968 0.83072 0.85942 0.86936 1.11245 0.93778 0.91702 0.48229 0.21282 0.33438 1.15902 0.83143 0.80952 0.75595 0.97853 1.01329 1.16566 0.23216 0.27131 0.48035 1.17443 0.81411 0.77035 0.31293 0.84506 0.91531 0.79927 -0.08754 -0.13184 0.11433 1.17437 0.81397 0.74494 0.58400 0.78540 0.91704 0.89464 -0.07558 0.02200 0.22272 1.17432 0.81420 0.75531 0.32748 0.82992 0.89388 0.86499 -0.05460 -0.10506 0.05535 1.17432 0.81412 0.74495 0.55232 0.90261 0.90736 0.82275 0.07297 0.18771 0.24762 1.17431 0.81412 0.74846 0.53065 0.92964 0.89227 0.81348 0.11600 0.11485 0.22892 1.17439 0.81406 0.75589 0.53271 0.94471 0.89590 0.77149 0.06883 0.05910 0.19008 1.17439 0.81403 0.75461 0.55066 0.90719 0.92396 0.78003 -0.06845 0.18471 0.20559 1.17438 0.81408 0.74994 0.55071 0.90307 0.90825 0.80585 0.08727 0.22074 0.20889 1.17437 0.81408 0.75229 0.53486 0.91965 0.89194 0.80819 0.14037 0.10973 0.22063 1.17443 0.81414 0.76841 0.31172 0.83949 0.89279 0.82523 -0.06656 -0.14447 0.08028 1.17432 0.81417 0.74509 0.53390 0.91459 0.88089 0.83627 0.17794 0.08806 0.23087 1.17432 0.81416 0.74441 0.54221 0.89242 0.90551 0.83415 0.09937 0.18825 0.21820 0.49718 0.20439 0.51414 0.25516 0.51320 0.21259 0.50799 0.21371 0.50798 0.21475 0.51488 0.24869 0.51497 0.22077 0.51486 0.26482 0.51482 0.26392 0.48715 0.18428 0.48709 0.18399 0.49533 0.19797 0.49525 0.19692 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 30 31 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.940198 -0.550293 -0.551124 -0.515967 -0.715925 -0.697207 0.473595 -0.083493 0.444213 -0.426727 -0.362708 -0.207178 -0.226727 -0.423181 -0.366103 0.504542 -0.396117 -0.412995 0.298425 0.230700 0.274211 0.278296 0.277276 0.236424 0.264259 0.220319 0.221261 0.328573 0.328921 0.306697 0.307832 0.00000 3.37199724e+00 -4.62090632e-02 -1.09619463e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5708 -0.1175 -2.7862 9.0130 -103.9908 -99.4182 -120.4695 -1.9787 21.7311 3.7735 3.9687 8.5413 -12.5100 -1.9787 21.7311 3.7735 440.2097 29.2317 2.1242 70.3861 -89.9695 -68.5608 39.0589 15.7664 -19.6346 -3.8977 -8451.3785 -845.4945 -418.1068 -140.8685 846.9908 -109.4145 35.2032 -9.4619 22.6737 -1587.2050 -1740.1436 -232.7194 184.4279 37.1802 -46.3390 0 -1176.604447 6.179E-9 1.425E-4 2.9506317,6.3502376,-9.3008694,-1.4710874,16.1565233,2.8055029 C01 [X(C12H13N3O2S1)] 3.3719972 -0.0462091 -1.0961946 @ -0.000679478 -0.000026153 0.000521720 0.000025095 0.000278232 -0.000255319 0.000240742 -0.000312904 -0.000013977 -0.000093714 -0.000177392 0.000217837 -0.000080678 -0.000158965 -0.000333152 -0.000012604 -0.000002015 0.000005946 0.000085907 0.000056668 -0.000088851 0.000650591 0.000140630 -0.000035047 -0.000029899 -0.000000655 -0.000130086 -0.000018100 -0.000003205 0.000020498 0.000108261 0.000067292 -0.000046755 -0.000133434 -0.000010953 -0.000006291 -0.000214743 -0.000029989 0.000017456 0.000003018 0.000013206 0.000004039 -0.000091773 0.000062552 0.000052101 -0.000037256 -0.000000957 -0.000022426 0.000012941 0.000001798 -0.000000017 0.000056131 0.000027715 0.000008966 0.000036070 0.000018429 -0.000047803 0.000002085 0.000007728 0.000010888 -0.000023529 -0.000008760 0.000026373 0.000024178 0.000002643 -0.000006083 0.000014545 -0.000005594 -0.000013186 0.000004959 0.000002039 -0.000010933 0.000052470 -0.000017731 -0.000018201 -0.000012688 0.000003059 -0.000001496 0.000006582 -0.000005290 0.000010401 0.000029670 0.000100183 0.000039807 0.000059133 -0.000019519 0.000102069 0.000008970 -0.000002954 -0.000008236 0.000006547 0.000000860 -0.000000239 250.21229999999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,16,9,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31SO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s4;s1;s4;s7;s7;s8s10;s8s11;s9;s9;s6;s14s16;s15s16;s4;s10;s11;s12;s13;s14;s15;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000085596 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.21229999999986 0 1 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,16,9,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31SO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s4;s1;s4;s7;s7;s8s10;s8s11;s9;s9;s6;s14s16;s15s16;s4;s10;s11;s12;s13;s14;s15;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5828.inp" -scrdir="/scratch/" chk=000085596-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000085596 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000656 0.000143 0.043401 0.014472 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.371914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.2816983360 214 496 214 69 69 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 31 31 31 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 0 0 250.21229999999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,16,9,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31SO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s4;s1;s4;s7;s7;s8s10;s8s11;s9;s9;s6;s14s16;s15s16;s4;s10;s11;s12;s13;s14;s15;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632358 0.000000 1.632519 2.874651 0.000000 6.060066 6.753007 6.730958 0.000000 1.853630 2.780178 2.778675 6.786820 0.000000 10.718851 10.795474 11.838145 5.691581 11.190357 0.000000 4.664131 5.395153 5.395445 1.396854 5.446549 6.672693 0.000000 1.856664 2.826783 2.825785 4.203573 2.939003 9.037095 2.807493 0.000000 7.059669 7.533682 7.915884 1.431098 7.708503 4.261661 2.540531 5.230357 0.000000 4.121347 5.209518 4.479639 2.431086 4.919268 8.018258 1.431160 2.413280 3.797100 0.000000 4.127873 4.484020 5.214850 2.479137 4.930065 6.635131 1.429673 2.420944 3.054982 2.462962 0.000000 2.816322 4.086125 3.096375 3.723094 3.713203 9.110426 2.466442 1.407245 4.997230 1.403168 2.843167 0.000000 2.817704 3.099062 4.084549 3.751612 3.720102 7.917084 2.459772 1.406508 4.456081 2.831212 1.405029 2.467838 0.000000 8.242149 8.652670 9.008573 2.460089 9.030109 3.739269 3.705202 6.415292 1.418543 4.852491 4.254837 6.112447 5.647597 0.000000 7.198297 7.546888 8.274676 2.494575 7.589126 3.740568 3.163249 5.472435 1.419846 4.486513 3.203373 5.496827 4.505889 2.438715 0.000000 9.466317 9.643483 10.525420 4.295480 9.984784 1.396178 5.297042 7.739268 2.865491 6.629978 5.354969 7.745976 6.683873 2.460824 2.464126 0.000000 9.358795 9.634875 10.241917 3.756884 10.071556 2.455147 4.936817 7.564581 2.460272 6.170655 5.260622 7.390157 6.646877 1.407414 2.821351 1.425091 0.000000 8.440181 8.637355 9.591532 3.776953 8.790983 2.454944 4.536526 6.771024 2.456947 5.882681 4.437851 6.882265 5.692283 2.815486 1.406273 1.426031 2.445808 0.000000 6.546448 7.386638 6.999837 1.021406 7.297383 6.180140 2.060885 4.719669 2.091831 2.559593 3.360271 3.955538 4.513830 2.691396 3.294980 4.806985 4.052835 4.478883 0.000000 4.981567 6.184741 5.070151 2.653207 5.705890 8.317501 2.190387 3.410206 4.073832 1.096756 3.457072 2.165254 3.927958 4.958188 4.934881 6.924549 6.322698 6.304314 2.342595 0.000000 4.982414 5.064680 6.180308 2.736847 5.725153 5.782081 2.190158 3.412618 2.765904 3.455873 1.092695 3.935304 2.164985 3.868898 2.646396 4.583047 4.648262 3.672742 3.730129 4.364325 0.000000 2.929852 4.409878 2.636708 4.612022 3.738054 10.126484 3.465949 2.175162 5.954397 2.183134 3.937209 1.094527 3.451979 7.017488 6.509931 8.750705 8.335603 7.907349 4.668633 2.513613 5.029025 0.000000 2.929827 2.633934 4.405002 4.653759 3.754512 8.175951 3.458516 2.173035 5.145441 3.925229 2.180845 3.451029 1.094804 6.295322 4.998872 7.046384 7.151198 6.021449 5.488453 5.021890 2.509106 4.341713 0.000000 8.418632 8.895605 9.009732 2.677054 9.352941 4.620532 3.918287 6.601709 2.178385 4.853646 4.661580 6.145310 5.993715 1.096704 3.434246 3.449848 2.168577 3.912027 2.567522 4.799257 4.446268 6.956306 6.718248 0.000000 6.523608 6.911835 7.678966 2.735865 6.716732 4.618081 2.970662 4.888202 2.181096 4.188963 2.825032 5.019864 3.947425 3.433898 1.094887 3.450346 3.915588 2.165974 3.602440 4.755144 2.413478 6.025617 4.410381 4.343659 0.000000 10.281712 10.536759 11.101426 4.628593 11.077400 2.698543 5.847642 8.488437 3.448490 7.018760 6.221334 8.264557 7.597364 2.170149 3.918000 2.187212 1.096691 3.444070 4.776285 7.088039 5.618467 9.176023 8.098151 2.489287 5.012165 0.000000 8.757591 8.871433 10.018508 4.658554 8.930876 2.696470 5.241347 7.201803 3.445069 6.565540 4.954964 7.445754 6.068073 3.912215 2.166993 2.187252 3.443409 1.096785 5.411194 7.059114 4.144163 8.476654 6.259187 5.008779 2.483861 4.357074 0.000000 2.374428 2.665088 3.473878 7.410715 1.034697 11.435156 6.075651 3.584444 8.206680 5.725989 5.351856 4.568063 4.081223 9.533709 7.956315 10.296819 10.489257 9.065571 8.012724 6.586509 6.005972 4.697718 3.833528 9.926227 7.053585 11.508013 9.107098 0.000000 2.374183 3.468565 2.663591 7.410221 1.034716 12.049437 6.086605 3.591147 8.431268 5.353572 5.744512 4.083982 4.579102 9.740652 8.390896 10.813874 10.840011 9.635339 7.813475 5.999394 6.611569 3.825864 4.713655 9.998610 7.526447 11.833220 9.806113 1.722252 0.000000 11.483847 11.555072 12.546901 6.270142 12.045652 1.015435 7.333550 9.776824 4.862937 8.653765 7.371267 9.794107 8.679012 4.072802 4.565552 2.106418 2.674214 3.377936 6.656775 8.886616 6.534070 10.792665 8.959786 4.781759 5.513678 2.485870 3.708881 12.314295 12.894499 0.000000 10.964286 10.978449 12.174391 6.277600 11.307986 1.015438 7.145993 9.352386 4.860685 8.508573 6.974325 9.525812 8.180709 4.562433 4.071060 2.106186 3.377662 2.672769 6.847268 8.876036 6.074984 10.559503 8.346829 5.514399 4.775951 3.710830 2.482260 11.480079 12.193154 1.742562 0.000000 C12H13N3O2S 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 0 0 250.21229999999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,16,9,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31SO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s4;s1;s4;s7;s7;s8s10;s8s11;s9;s9;s6;s14s16;s15s16;s4;s10;s11;s12;s13;s14;s15;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1750268 0.1290033 0.1219733 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= 9591 NPrTT= 48621 LenC2= 7945 LenP2D= 25535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.23D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1175.97722427769 -1175.68060054941 0.296623728284 -1176.03982796006 -0.359227410656 -1175.63355366540 0.406274294667 -1176.59291608670 -0.959362421305 -1176.57563392700 0.017282159699 -1176.58585990196 -0.010225974958 -1176.60367550358 -0.017815601624 -1176.60432666524 -0.000651161660 -1176.60440203274 -0.000075367496 -1176.60440933626 -0.000007303524 -1176.60442698711 -0.000017650850 -1176.60442545727 0.000001529842 -1176.60442753846 -0.000002081189 -1176.60442748857 0.000000049892 -1176.60442760668 -0.000000118112 -1176.60442762218 -0.000000015494 -1176.60442762371 -0.000000001531 -1176.60442762378 -0.000000000075 -1176.60442762382 -0.000000000039 -1176.60442762381 0.000000000007 -1176.60442762 21 1.171766553290e+03 -5.397139535067e+03 1.730486855818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 9.46D+02 1.92D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 1.81D+02 3.14D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 8.53D-01 1.94D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 6.95D-04 2.42D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 2.16D-07 5.13D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 1.43D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 2.95D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.684 10.066 172.710 15.267 -3.991 109.114 596.303 38.990 410.528 30.299 3.849 220.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1877.800S 2017-06-14T05:41:17.000+02:00 -88.29748 -18.75537 -18.75536 -14.03756 -14.01985 -14.01729 -9.96925 -9.96059 -9.94884 -9.94394 -9.92826 -9.92715 -9.92030 -9.91599 -9.91584 -9.91441 -9.91208 -9.91171 -7.88819 -5.90785 -5.90670 -5.90530 -0.96799 -0.88101 -0.87202 -0.84954 -0.80634 -0.79399 -0.76622 -0.70729 -0.69660 -0.68612 -0.66522 -0.62257 -0.58265 -0.57102 -0.56018 -0.53904 -0.50061 -0.49285 -0.48347 -0.47664 -0.46827 -0.46525 -0.43588 -0.42038 -0.41072 -0.40205 -0.39936 -0.39284 -0.38458 -0.37943 -0.36997 -0.36058 -0.35224 -0.34875 -0.32051 -0.31842 -0.30529 -0.27454 -0.26305 -0.24405 -0.24243 -0.23512 -0.23239 -0.23066 -0.22418 -0.20600 -0.16697 -0.07388 -0.06275 -0.05350 -0.04602 -0.02590 0.00007 0.01570 0.01889 0.04603 0.05521 0.06513 0.08556 0.09091 0.09620 0.09765 0.10290 0.13199 0.13754 0.13880 0.14812 0.15093 0.15315 0.15813 0.16794 0.17251 0.19259 0.20851 0.22307 0.23021 0.23332 0.26528 0.26795 0.27839 0.28232 0.29216 0.29627 0.30727 0.31837 0.32385 0.32633 0.32951 0.34188 0.34907 0.35282 0.35527 0.36312 0.37098 0.37441 0.38512 0.38881 0.39073 0.39999 0.40568 0.40910 0.41351 0.42115 0.42737 0.43353 0.43560 0.44551 0.44863 0.45279 0.46629 0.47473 0.49033 0.49857 0.50618 0.52511 0.54632 0.55928 0.56066 0.57972 0.59619 0.60828 0.61037 0.61786 0.62893 0.63573 0.64423 0.64726 0.65711 0.67652 0.69893 0.71252 0.72004 0.73294 0.79241 0.79517 0.80062 0.82056 0.82771 0.84445 0.86701 0.89211 0.89517 0.91563 0.91732 0.93459 0.94088 0.94804 0.95714 0.96628 0.97278 0.99972 1.00740 1.02885 1.03751 1.04965 1.10089 1.12901 1.13611 1.17072 1.17632 1.20751 1.24852 1.31730 1.36861 1.39247 1.41223 1.44709 1.45359 1.52242 1.55359 5.05116 5.06596 5.10881 7.36850 22.26159 22.31163 22.52551 22.53244 22.55996 22.56792 22.61562 22.61906 22.68361 22.70835 22.76538 22.76663 31.39232 31.48118 31.54010 41.44045 41.45111 191.60987 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 30 31 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.940239 -0.550291 -0.551133 -0.516042 -0.715932 -0.697210 0.473590 -0.083461 0.444272 -0.426791 -0.362673 -0.207193 -0.226777 -0.423206 -0.366051 0.504567 -0.396072 -0.413084 0.298440 0.230735 0.274227 0.278300 0.277288 0.236423 0.264235 0.220303 0.221290 0.328563 0.328920 0.306693 0.307831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N N C C C C C C C C C C C C 0.940239 -0.550291 -0.551133 -0.217602 -0.058449 -0.082686 0.473590 -0.083461 0.444272 -0.196055 -0.088446 0.071107 0.050511 -0.186783 -0.101816 0.504567 -0.175769 -0.191794 0.00000 -3.36388372e+00 -2.22059794e-02 1.12127492e+00 3.49684064e+02 1.00655003e+01 1.72709957e+02 1.52666351e+01 -3.99056521e+00 1.09114055e+02 -4.6525 -1.6554 -0.0024 -0.0011 -0.0007 5.3381 25.2194 28.1400 41.5718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6534 28.1266 41.5660 62.9669 88.8237 112.2767 120.6032 159.2839 173.9983 206.7115 260.5538 273.6222 290.5942 315.9660 339.8082 352.4566 359.3120 360.6261 370.7329 400.3244 410.7117 418.6683 433.5305 462.8997 494.4156 505.8696 531.1542 551.1103 617.0899 626.7629 657.0199 710.2206 720.0599 778.4597 791.1480 806.8598 812.9707 818.3435 823.9605 826.8783 843.5860 863.4138 902.2922 931.2902 946.5665 957.5695 977.4282 981.3911 996.5721 1018.1819 1054.8101 1067.7223 1122.7108 1132.2206 1183.9783 1186.9425 1227.7226 1269.9235 1303.7854 1309.6317 1329.6763 1365.0564 1386.2758 1428.1168 1442.8272 1477.8583 1503.1516 1520.5530 1532.5603 1582.2784 1590.3345 1607.9341 1636.1704 1648.6744 3118.9825 3124.6324 3126.3219 3142.2833 3152.4345 3155.9619 3163.2720 3176.8978 3353.9837 3521.5924 3538.2241 3568.7893 3708.4968 6.0709 4.3650 4.6906 3.5123 5.3461 1.6034 5.8079 6.0181 5.5423 7.2090 3.3432 4.5134 5.7569 5.1563 2.2871 1.7230 1.0896 3.9755 5.3484 2.5303 2.7908 3.0621 8.9392 2.3293 2.2325 2.6215 2.7273 5.2549 6.6542 6.0245 6.0003 3.6327 3.4048 3.5873 5.0399 1.3667 2.1664 2.0694 1.5220 2.1135 1.6835 4.9328 4.2500 1.3683 1.3408 1.3428 1.3235 4.7699 2.7398 1.4271 2.5334 1.4519 1.3056 1.2241 1.1176 1.1235 2.8392 1.4148 1.5646 1.8279 2.1217 3.3911 6.1209 4.9482 3.6252 2.0834 2.4617 3.3330 1.0876 7.5058 4.3269 6.0557 1.7810 2.2006 1.0871 1.0883 1.0893 1.0967 1.0896 1.0955 1.0952 1.0955 1.0414 1.0995 1.0755 1.0450 1.1041 0.0022 0.0020 0.0048 0.0082 0.0249 0.0119 0.0498 0.0900 0.0989 0.1815 0.1337 0.1991 0.2864 0.3033 0.1556 0.1261 0.0829 0.3046 0.4331 0.2389 0.2774 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