Gaussian 09 GINC-KIMIK2131 CBGUSER 000080666 EM64L-G09RevD.01 11-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 192.2209999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,7.2,9.2/rA:26SSNNN2N2CCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17362.inp" -scrdir="/scratch/" chk=000080666.chk nprocshared=8 mem=31GB #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 000080666 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 32 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 9 11 10 12 11 21 22 12 23 24 11 25 12 26 8 9 13 14 10 15 16 17 18 19 20 1.817 1.7608 1.8171 1.7608 1.3665 1.0142 1.0142 1.3667 1.0142 1.0142 1.2947 1.0253 1.2946 1.0259 1.5342 1.5266 1.0978 1.0978 1.5269 1.0977 1.0977 1.0946 1.095 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 11 21 12 12 23 11 12 8 8 8 9 9 13 7 7 7 10 10 15 1 1 1 7 7 17 2 2 2 8 8 19 1 1 3 2 2 4 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 21 22 22 23 24 24 25 26 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 5 5 4 6 6 101.5779 101.5702 121.2984 121.3023 117.3992 121.4326 121.2521 117.3152 109.1053 108.8102 112.9852 108.6192 108.5525 109.7957 109.6764 107.0262 112.9989 108.592 108.5683 109.8084 109.666 107.0207 110.5936 109.3138 108.8274 109.7982 110.1797 108.0786 110.5657 109.1349 109.2329 109.8508 109.5744 108.4454 114.256 120.6432 125.1007 114.2425 120.654 125.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 12 12 12 10 10 21 21 22 22 23 23 24 24 25 25 26 26 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 11 11 10 10 10 12 12 11 11 11 11 12 12 12 12 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 17 18 3 5 8 19 20 4 6 1 5 1 5 2 6 2 6 1 3 2 4 10 15 16 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 -178.3825 60.6138 -57.2203 120.119 -59.9966 -178.2269 60.8376 -57.5707 -179.8793 0.0026 179.9673 0.0888 -0.1309 179.9906 179.8956 0.0198 -0.0122 -179.888 -0.601 179.2702 -179.9361 -0.0677 178.8268 -59.0877 56.9391 -59.0935 62.9921 179.0189 56.9461 179.0316 -64.9416 -179.5657 -58.8499 60.0769 59.0169 179.7327 -61.3405 -58.319 62.3968 -178.6764 -179.7648 -59.2556 59.7828 58.8344 179.3435 -61.618 -58.4961 62.013 -178.9485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 156 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 26 26 26 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= 5886 NPrTT= 28258 LenC2= 4863 LenP2D= 15290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.42D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00025325 0.00000003 0.00000002 0.00000000 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 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 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 3.57682 3.57643 3.57650 3.49867 2.61441 1.92456 1.92042 2.63416 1.92364 1.92478 2.45965 1.94870 2.46512 1.96118 2.92923 2.90773 2.09203 2.09315 2.90508 2.09354 2.09452 2.08792 2.08599 2.08191 2.08098 1.73031 1.73538 2.05344 2.12231 2.09680 2.09644 2.11878 2.06796 2.03416 2.01033 1.94244 1.91463 1.91173 1.91179 1.91470 1.86701 1.93572 1.91420 1.91063 1.91433 1.91989 1.86784 1.90961 1.88843 1.87949 1.93017 1.94322 1.91141 1.90477 1.87131 1.85993 1.96316 1.97061 1.88871 1.91748 2.24284 2.12279 1.93649 2.08860 2.25809 -3.00000 1.17908 -0.88548 2.85749 -0.29643 -2.99607 1.15624 -0.86305 -3.11483 0.02878 3.05785 -0.07241 -0.23975 2.91318 -3.13242 0.00691 0.01326 -3.13059 -0.08788 3.04009 3.14023 0.00107 -3.13341 -1.01632 1.02810 -1.01483 1.10226 -3.13650 1.02949 -3.13661 -1.09219 -3.12106 -1.04260 1.08668 1.04188 3.12034 -1.03357 -1.00251 1.07595 -3.07796 -3.13201 -1.05751 1.08625 1.03417 3.10867 -1.03075 -1.01578 1.05873 -3.08070 -0.00001 -0.00006 0.00001 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00008 -0.00005 0.00006 0.00000 0.00003 0.00004 -0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00006 0.00008 0.00002 0.00005 0.00001 0.00000 0.00004 0.00003 0.00004 0.00001 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00009 -0.00006 0.00008 0.00000 0.00007 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00008 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00030 -0.00004 -0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00005 0.00001 -0.00007 0.00005 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00004 -0.00004 -0.00003 -0.00009 0.00011 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00006 0.00008 0.00000 0.00007 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00008 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00030 -0.00004 -0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00005 0.00001 -0.00007 0.00005 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00004 -0.00004 -0.00003 -0.00009 0.00011 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 3.57691 3.57637 3.57659 3.49867 2.61449 1.92454 1.92038 2.63417 1.92362 1.92477 2.45965 1.94872 2.46506 1.96116 2.92921 2.90772 2.09201 2.09314 2.90500 2.09351 2.09452 2.08793 2.08597 2.08191 2.08094 1.73030 1.73508 2.05340 2.12230 2.09686 2.09642 2.11878 2.06798 2.03411 2.01033 1.94246 1.91462 1.91173 1.91178 1.91469 1.86702 1.93571 1.91421 1.91063 1.91431 1.91990 1.86785 1.90960 1.88843 1.87945 1.93017 1.94327 1.91142 1.90470 1.87137 1.85993 1.96314 1.97065 1.88871 1.91748 2.24289 2.12276 1.93646 2.08852 2.25821 -3.00001 1.17908 -0.88547 2.85752 -0.29645 -2.99606 1.15628 -0.86304 -3.11481 0.02876 3.05779 -0.07243 -0.23978 2.91318 -3.13244 0.00693 0.01326 -3.13056 -0.08788 3.04004 3.14025 0.00105 -3.13339 -1.01633 1.02810 -1.01482 1.10225 -3.13650 1.02950 -3.13662 -1.09218 -3.12107 -1.04262 1.08669 1.04188 3.12033 -1.03354 -1.00251 1.07594 -3.07793 -3.13203 -1.05751 1.08627 1.03416 3.10867 -1.03074 -1.01579 1.05872 -3.08069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000025 0.001498 0.000253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.717040e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 9 11 10 12 11 21 22 12 23 24 11 25 12 26 8 9 13 14 10 15 16 17 18 19 20 1.8928 1.8926 1.8926 1.8514 1.3835 1.0184 1.0162 1.3939 1.0179 1.0185 1.3016 1.0312 1.3045 1.0378 1.5501 1.5387 1.1071 1.1076 1.5373 1.1079 1.1084 1.1049 1.1039 1.1017 1.1012 -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 = -0.0001|-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 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 9 10 11 11 21 12 12 23 11 12 8 8 8 9 9 13 7 7 7 10 10 15 1 1 1 7 7 17 2 2 2 8 8 19 1 1 3 2 2 4 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 21 22 22 23 24 24 25 26 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 5 5 4 6 6 99.1394 99.4298 117.6536 121.5996 120.138 120.117 121.3974 118.4851 116.5486 115.1833 111.2939 109.7005 109.5339 109.5374 109.7044 106.9718 110.9084 109.6754 109.4711 109.6832 110.0016 107.0194 109.4128 108.1992 107.6866 110.5907 111.3384 109.5159 109.1351 107.2183 106.5663 112.4809 112.9077 108.215 109.8636 128.5055 121.6271 110.9525 119.6682 129.3792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 11 11 11 9 9 12 12 12 10 10 21 21 22 22 23 23 24 24 25 25 26 26 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 10 10 10 12 12 11 11 11 11 12 12 12 12 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 17 18 3 5 8 19 20 4 6 1 5 1 5 2 6 2 6 1 3 2 4 10 15 16 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 -171.8875 67.5562 -50.7344 163.7223 -16.9843 -171.6622 66.2477 -49.4492 -178.4666 1.6489 175.2018 -4.1487 -13.7366 166.9129 -179.4743 0.396 0.76 -179.3698 -5.035 174.1844 179.9217 0.0612 -179.5311 -58.231 58.9059 -58.1452 63.1549 -179.7082 58.9854 -179.7145 -62.5776 -178.8238 -59.7365 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0.50733 -0.81539 -0.93428 -0.04144 0.53652 -0.16394 0.46433 0.24723 -0.45755 -0.22438 0.05138 -0.05899 -0.08909 -0.29814 0.02010 0.00641 0.16727 -0.32174 -0.08271 -0.61550 -0.67558 0.07787 -0.51725 0.40832 -0.13533 -0.26806 -0.07827 -1.01858 -0.05767 -0.02638 0.31073 0.08514 -0.17987 0.01751 -0.22684 -0.22076 -0.21684 0.13280 -0.03493 -0.00971 -0.24701 -0.01937 -0.21967 -0.21011 -0.05486 -0.13527 0.03505 -0.01671 -0.16469 -0.31913 0.19191 -0.81787 -0.41275 -0.47743 0.45693 -0.46508 -0.35874 -1.15350 0.26313 -1.14670 -0.21551 1.66321 -0.55586 1.13737 0.00035 0.50296 0.25669 0.09233 -0.06060 0.24180 -0.03685 0.01122 -0.07158 0.31662 -0.11388 0.27009 0.18634 0.00331 0.60755 -0.17012 0.00160 0.01698 0.04658 -0.04280 0.00149 0.09862 -0.09261 0.05044 -0.00380 -0.02324 -0.03944 -0.02963 0.00296 -0.01547 0.00028 -0.00800 -0.00101 -0.02215 -0.01881 -0.01083 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74100 1.22743 0.97656 1.00883 1.07071 0.82037 1.78943 1.79846 1.81088 0.21172 0.21086 0.20886 0.59295 0.70193 0.86095 0.26127 0.57610 0.90771 0.74100 1.22743 0.97657 1.00868 1.07725 0.81131 1.78941 1.79861 1.81028 0.21148 0.21068 0.20910 0.59552 0.70586 0.85143 0.26968 0.57765 0.90556 1.15907 0.83140 0.82434 0.68983 1.04180 1.04982 1.06635 0.26579 0.28677 0.33088 1.15905 0.83139 0.81921 0.69930 0.95511 0.99825 1.21273 0.16543 0.23908 0.53346 1.15974 0.83050 0.88361 0.74611 1.02699 0.99347 0.91962 0.25247 0.25817 0.17480 1.15975 0.83046 0.88180 0.76553 1.04785 0.94678 0.95005 0.19187 0.16368 0.35949 1.17425 0.81424 0.72417 0.60178 0.84207 0.89631 0.93849 0.02480 0.13773 0.16768 1.17424 0.81422 0.72194 0.61051 0.84772 0.89598 0.93455 0.03135 0.14221 0.16998 1.17426 0.81416 0.71908 0.77501 0.83882 0.88212 0.95693 0.08350 0.15465 0.31993 1.17425 0.81416 0.72188 0.77850 0.82652 0.88537 0.96922 0.06538 0.12927 0.31548 1.17443 0.81425 0.77691 0.39123 0.85426 0.87465 0.83942 0.22847 0.15552 0.15477 1.17441 0.81439 0.78518 0.32894 0.85740 0.91020 0.80672 0.14338 0.07930 0.22128 0.51542 0.26661 0.51515 0.26958 0.51626 0.27167 0.51637 0.27306 0.51546 0.22718 0.51359 0.21402 0.51063 0.20841 0.51009 0.20820 0.49011 0.18033 0.49108 0.17662 0.49301 0.18348 0.49332 0.18585 0.51061 0.24849 0.51474 0.27752 -3.5310 -0.0258 -2.2672 4.1962 -62.0150 -93.4440 -87.5876 14.3368 -11.3751 -2.0700 19.0006 -12.4285 -6.5721 14.3368 -11.3751 -2.0700 -278.2482 -0.1347 -1.8698 -18.6411 38.0542 -94.6153 25.6750 1.4288 -5.9971 -11.5036 -5473.6366 -452.3095 -205.0339 349.4934 -517.6340 -59.1926 -12.8129 -52.5448 -19.2723 -1410.5136 -1327.3605 -103.1995 6.6184 -19.0170 -34.8392 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 0 192.2209999999999 AuxInfo=1/0/N:7,8,9,10,11,12,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,7.2,9.2/rA:26SSNNN2N2CCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.002841 0.000000 2.697254 9.435407 0.000000 9.475956 2.686357 11.975640 0.000000 2.888468 8.211678 2.344516 10.871364 0.000000 7.939047 2.742315 10.529420 2.439685 9.841596 0.000000 2.808242 4.221446 5.373886 6.669191 4.680145 5.254647 0.000000 4.229060 2.802267 6.641509 5.397381 5.527066 4.424512 1.550080 0.000000 1.892773 5.347690 4.116623 7.938542 3.148055 6.725930 1.538707 2.550037 0.000000 5.345829 1.892603 7.898800 4.137016 6.996465 2.901750 2.543005 1.537303 3.911200 0.000000 1.892564 8.211199 1.383489 10.805703 1.301592 9.506860 4.275810 5.423725 2.881382 6.766180 0.000000 8.185598 1.851415 10.725261 1.393935 9.758910 1.304485 5.391849 4.240690 6.737675 2.856199 9.596353 0.000000 2.972764 4.532035 5.440251 6.766803 5.102900 5.118804 1.107057 2.187528 2.175437 2.771102 4.524743 5.441573 0.000000 2.954415 4.526660 5.639406 6.834774 5.139762 5.268361 1.107647 2.185818 2.178026 2.775508 4.619311 5.527837 1.779981 0.000000 4.544758 2.963655 6.692880 5.523172 5.442680 4.802107 2.187801 1.107856 2.780011 2.176678 5.473793 4.484818 2.542723 3.100922 0.000000 4.530251 2.958807 6.854763 5.607483 5.479457 4.958780 2.185544 1.108371 2.782447 2.181150 5.552197 4.589083 3.100508 2.533878 1.781753 0.000000 2.471771 5.456478 4.425027 8.107963 3.038069 7.110124 2.187276 2.801972 1.104879 4.227559 3.088590 6.986059 3.097501 2.534995 3.130290 2.577185 0.000000 2.463864 5.493516 4.132589 8.079606 2.960932 7.018131 2.195953 2.833231 1.103857 4.247986 2.916253 6.943500 2.527170 3.104581 2.610170 3.175214 1.803922 0.000000 5.484331 2.455630 8.141249 4.335893 7.366564 2.867645 2.827413 2.207320 4.258127 1.101701 7.046568 3.042303 3.148177 2.606591 3.111894 2.558669 4.470708 4.828019 0.000000 5.514346 2.446034 8.020811 4.210820 7.348169 2.586221 2.846634 2.212206 4.268736 1.101206 6.998260 2.871052 2.623914 3.181226 2.549565 3.118013 4.819435 4.485152 1.784616 0.000000 3.664472 10.240407 1.018434 12.816670 2.548096 11.454003 6.271507 7.458913 4.927762 8.776600 2.063770 11.596441 6.374929 6.574447 7.439617 7.611026 5.127530 4.836219 9.054562 8.924870 0.000000 2.733668 9.604855 1.016240 12.052711 3.255536 10.439177 5.449933 6.834194 4.402731 7.959332 2.102420 10.755661 5.349026 5.645593 6.939443 7.168370 4.879393 4.492360 8.154129 7.971570 1.763304 0.000000 10.283035 3.660289 12.811698 1.017944 11.796399 2.735332 7.489246 6.296079 8.816393 4.952308 11.676854 2.098388 7.508249 7.604648 6.443231 6.555727 9.028366 8.973957 5.060791 4.900549 13.674746 12.838536 0.000000 9.719764 2.725762 12.146621 1.018549 10.864266 3.331719 6.925083 5.526060 8.067782 4.466691 10.920306 2.111832 7.131698 7.157611 5.555337 5.591492 8.138747 8.148990 4.759914 4.698845 12.940393 12.305781 1.750040 0.000000 2.995122 7.406056 3.254367 10.085749 1.031207 9.204044 4.170383 4.808416 2.651808 6.317934 1.989309 9.025252 4.761222 4.660543 4.730136 4.632227 2.294571 2.494388 6.703607 6.778255 3.563950 4.082790 11.034126 10.024986 0.000000 8.840377 3.685179 11.432296 2.634104 10.831596 1.037811 6.215818 5.452373 7.707645 3.927478 10.452424 1.982641 6.007660 6.179591 5.814911 5.989517 8.117441 8.003520 3.812495 3.531202 12.371951 11.290911 2.522442 3.639123 10.215892 0.000000 2.9200799 0.1564115 0.1497443 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 28258 LenC2= 4837 LenP2D= 15082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.31D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1251.00093685996 -1250.82745974138 0.173477118581 -1251.25973688387 -0.432277142495 -1251.25653324768 0.003203636194 -1251.34228924868 -0.085756001006 -1251.36597670591 -0.023687457226 -1251.36719632457 -0.001219618657 -1251.36744404855 -0.000247723981 -1251.36745282035 -0.000008771800 -1251.36756986724 -0.000117046889 -1251.36756997127 -0.000000104037 -1251.36756991935 0.000000051925 -1251.36757001772 -0.000000098375 -1251.36757003159 -0.000000013868 -1251.36757003177 -0.000000000179 -1251.36757003179 -0.000000000020 -1251.36757003180 -0.000000000012 -1251.36757003 17 1.247927507466e+03 -4.629014009454e+03 1.291884205904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38918562e+00 -1.01664489e-02 -8.91978450e-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 16 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021053653 0.063211572 0.008129516 0.008359399 -0.037418145 -0.009679130 0.010251241 0.006480321 -0.011241572 -0.016881962 -0.021603491 -0.005834520 0.016722968 -0.019324611 -0.002403399 0.009137704 0.017632899 0.004560977 -0.004155326 0.006938835 0.002112903 0.003440286 -0.009820545 -0.002157868 -0.016313534 -0.018895007 -0.006362925 0.018706246 0.017776683 0.004395434 0.014065446 -0.017736443 -0.002223414 -0.005792983 0.013279641 0.003525192 0.000948114 0.006049649 -0.003199790 0.000724097 0.003881840 0.006161353 -0.000384963 -0.003838840 -0.006344073 -0.000045622 -0.006719620 0.003472044 -0.000318096 -0.005923629 0.003847469 0.000709601 -0.002944112 -0.005518013 -0.003589508 0.003250015 0.003457988 -0.004218402 0.004588503 -0.001232809 0.003592951 -0.004723957 0.004151759 -0.003468756 0.001071797 -0.000334850 -0.001045216 0.002905934 0.000737428 -0.001385552 -0.004613280 -0.001213842 -0.000532343 -0.007477515 0.009813045 -0.007472138 0.013971506 0.003381100 0.063211572 0.012072393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1251.39187284404 -1251.39195944183 -0.000086597792 -1251.39195953254 -0.000000090711 -1251.39195943788 0.000000094661 -1251.39195956760 -0.000000129716 -1251.39195957483 -0.000000007233 -1251.39195957504 -0.000000000206 -1251.39195957506 -0.000000000025 -1251.39195957507 -0.000000000005 -1251.39195958 9 1.246983120309e+03 -4.591839864801e+03 1.274034376681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.083483 -88.082948 -14.024887 -14.014002 -13.970325 -13.969025 -9.997688 -9.994610 -9.933252 -9.920875 -9.909613 -9.907560 -7.684681 -7.684603 -5.708005 -5.707768 -5.703267 -5.702743 -5.693978 -5.693846 -0.873467 -0.867789 -0.786029 -0.781089 -0.748498 -0.716804 -0.673753 -0.624189 -0.570689 -0.541626 -0.528815 -0.519764 -0.491227 -0.488821 -0.469084 -0.438893 -0.424937 -0.401887 -0.395659 -0.375580 -0.367637 -0.348197 -0.337231 -0.328220 -0.324714 -0.309606 -0.295988 -0.294166 -0.282036 -0.213427 -0.212213 -0.209823 -0.205031 -0.197072 -0.195162 -0.012178 -0.005026 -0.000486 0.002903 0.013479 0.027982 0.062090 0.067297 0.090246 0.095537 0.106531 0.112713 0.126258 0.128437 0.138786 0.143538 0.159270 0.177341 0.185183 0.195369 0.201109 0.211343 0.216543 0.232361 0.237161 0.266988 0.277413 0.288678 0.289172 0.299540 0.310679 0.318244 0.333066 0.346517 0.355271 0.359402 0.367580 0.392800 0.399832 0.420270 0.430582 0.436426 0.445634 0.452447 0.460128 0.481596 0.499120 0.503593 0.512828 0.536478 0.538577 0.553648 0.555346 0.562000 0.595478 0.619541 0.627024 0.632017 0.658374 0.698068 0.727506 0.753330 0.786562 0.801803 0.818338 0.834211 0.844544 0.893500 0.901101 0.930988 0.931618 0.964035 0.976527 0.990571 0.999990 1.036173 1.040888 1.064863 1.101845 1.122698 1.126420 1.166781 1.192029 1.252481 1.269796 1.306372 1.397658 1.414199 1.450267 5.132131 5.136105 5.143964 5.151944 5.258587 5.265703 7.385860 7.424490 22.382654 22.392890 22.495409 22.573930 22.633375 22.664405 31.432303 31.436810 31.517976 31.521669 191.630103 191.674885 121.096148 121.096098 22.047078 22.046807 22.048055 22.047783 15.960655 15.960697 15.957452 15.957011 15.958010 15.957956 18.392432 18.391798 17.451269 17.452560 17.460024 17.459931 17.472789 17.472398 1.900243 1.918363 2.041753 2.012466 1.471811 1.794699 1.992015 1.847994 1.591067 1.606758 1.448778 1.708860 1.440899 1.496044 1.568608 0.860036 1.609259 1.400414 0.982902 1.260958 1.698933 1.211612 1.280067 1.542475 1.228153 1.507103 1.194333 1.640967 1.722212 1.755868 1.823904 1.819672 1.798527 1.794065 1.832789 1.868694 1.817491 1.970796 1.963573 2.323511 2.205089 1.396522 1.543870 1.007321 1.355505 1.486228 1.331848 1.238748 1.287874 1.335217 1.294756 1.343171 1.259998 1.342750 1.251509 1.446886 1.481561 1.693249 1.568356 1.590349 1.410874 1.192708 1.048822 1.123102 1.302187 1.425742 1.408471 1.462797 1.486142 1.497295 1.581516 1.624461 1.473448 1.339630 2.030374 2.340255 2.156741 2.381917 2.199687 2.768738 2.738926 2.142079 2.534775 2.069616 3.004342 3.062473 2.239661 2.303752 2.516360 2.427326 2.544999 2.510273 2.493881 2.345882 2.312108 2.528924 2.657520 2.662522 2.635099 2.701353 2.734316 2.777441 3.157301 3.146175 3.128697 3.209105 3.126106 3.079487 3.106109 2.779977 2.557291 2.671405 2.717179 2.701288 2.676901 2.745462 2.609249 2.634532 2.794681 3.322057 3.321150 3.736323 3.679921 2.818622 13.844117 13.846520 13.879594 13.882888 13.875736 13.886958 29.731413 29.752192 57.400291 57.399522 57.412067 57.406154 57.391285 57.372280 80.072791 80.071491 80.069217 80.069945 495.167295 495.216605 1.246983120309D+03 PT1521.200S 2017-06-11T21:21:03.000+02:00 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 S S N N N N C C C C C C H H H H H H H H H H H H H H 0.223980 0.222523 -0.546052 -0.613002 -0.245499 -0.297250 -0.321507 -0.342702 -0.718472 -0.680036 -0.263904 -0.121199 0.217973 0.215265 0.212066 0.210567 0.257359 0.272386 0.280962 0.281712 0.329560 0.332301 0.323510 0.320829 0.240896 0.207733 0.00000 -13.96902 -9.99769 -9.99461 -9.93325 -9.92088 -9.90961 -9.90756 -7.68468 -7.68460 -5.70801 -5.70777 -5.70327 -5.70274 -5.69398 -5.69385 -0.87347 -0.86779 -0.78603 -0.78109 -0.74850 -0.71680 -0.67375 -0.62419 -0.57069 -0.54163 -0.52881 -0.51976 -0.49123 -0.48882 -0.46908 -0.43889 -0.42494 -0.40189 -0.39566 -0.37558 -0.36764 -0.34820 -0.33723 -0.32822 -0.32471 -0.30961 -0.29599 -0.29417 -0.28204 -0.21343 -0.21221 -0.20982 -0.20503 -0.19707 -0.19516 -0.01218 -0.00503 -0.00049 0.00290 0.01348 0.02798 0.06209 0.06730 0.09025 0.09554 0.10653 0.11271 0.12626 0.12844 0.13879 0.14354 0.15927 0.17734 0.18518 0.19537 0.20111 0.21134 0.21654 0.23236 0.23716 0.26699 0.27741 0.28868 0.28917 0.29954 0.31068 0.31824 0.33307 0.34652 0.35527 0.35940 0.36758 0.39280 0.39983 0.42027 0.43058 0.43643 0.44563 0.45245 0.46013 0.48160 0.49912 0.50359 0.51283 0.53648 0.53858 0.55365 0.55535 0.56200 0.59548 0.61954 0.62702 0.63202 0.65837 0.69807 0.72751 0.75333 0.78656 0.80180 0.81834 0.83421 0.84454 0.89350 0.90110 0.93099 0.93162 0.96404 0.97653 0.99057 0.99999 1.03617 1.04089 1.06486 1.10184 1.12270 1.12642 1.16678 1.19203 1.25248 1.26980 1.30637 1.39766 1.41420 1.45027 5.13213 5.13610 5.14396 5.15194 5.25859 5.26570 7.38586 7.42449 22.38265 22.39289 22.49541 22.57393 22.63338 22.66440 31.43230 31.43681 31.51798 31.52167 191.63010 191.67489 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08348 -88.08295 -14.02489 -14.01400 -13.97033 -13.96902 -9.99769 -9.99461 -9.93325 -9.92088 -9.90961 -9.90756 -7.68468 -7.68460 -5.70801 -5.70777 -5.70327 -5.70274 -5.69398 -5.69385 -0.87347 -0.86779 -0.78603 -0.78109 -0.74850 -0.71680 -0.67375 -0.62419 -0.57069 -0.54163 -0.52881 -0.51976 -0.49123 -0.48882 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 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-3.2242 -227.9055 2.9514 4.3311 -13.2679 63.2142 -42.7377 8.9682 2.5129 0.9101 -14.3409 -5126.2538 -512.5943 -154.9780 421.3941 -96.4545 -96.0301 -6.7927 86.0617 6.2406 -1373.6011 -1483.8179 -114.7844 -98.3568 26.0059 -58.9655 0 -1251.3919596 4.895E-9 3.156E-5 17.4411343,-7.8761307,-9.5650036,10.1588855,-2.244073,-2.3971034 C01 [X(C6H14N4S2)] -1.3404335 0.1280923 -0.2037408 @ 0.000038158 -0.000045998 0.000013955 0.000003219 -0.000011418 -0.000036082 0.000037650 0.000016597 -0.000090636 -0.000011345 0.000000633 -0.000012000 0.000066309 0.000017798 0.000018087 -0.000033324 -0.000045517 -0.000008873 0.000010505 -0.000013999 0.000032291 0.000006256 0.000018179 -0.000011322 -0.000010501 -0.000012996 -0.000034445 0.000055960 0.000006177 -0.000013943 -0.000136459 0.000032341 0.000054721 -0.000011685 0.000064745 0.000006033 -0.000005941 -0.000004336 0.000001870 0.000003785 -0.000001110 -0.000002203 -0.000019741 0.000010528 0.000005362 0.000029063 -0.000014270 -0.000010515 0.000012281 0.000012908 0.000009001 -0.000007796 0.000008850 0.000001663 0.000056646 0.000000188 0.000025471 -0.000090973 -0.000023523 0.000020064 -0.000007371 -0.000007669 0.000000464 0.000002550 -0.000011323 0.000052411 0.000003531 -0.000002387 -0.000027400 0.000008105 0.000004248 0.000023381 -0.000007752 0.000009303 -0.000013539 0.000008870 -0.000007949 -0.000003815 192.2209999999999 AuxInfo=1/0/N:7,8,9,10,11,12,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,7.2,9.2/rA:26SSNNN2N2CCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000080666 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H14N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.2209999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,7.2,9.2/rA:26SSNNN2N2CCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18898.inp" -scrdir="/scratch/" chk=000080666-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080666 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 32 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000175 0.000049 0.136738 0.033600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.407753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.4303880272 164 368 164 55 55 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 26 26 26 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 0 192.2209999999999 AuxInfo=1/0/N:7,8,9,10,11,12,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,7.2,9.2/rA:26SSNNN2N2CCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.002841 0.000000 2.697254 9.435407 0.000000 9.475957 2.686357 11.975640 0.000000 2.888468 8.211678 2.344516 10.871364 0.000000 7.939047 2.742316 10.529421 2.439685 9.841597 0.000000 2.808242 4.221446 5.373886 6.669191 4.680145 5.254647 0.000000 4.229060 2.802267 6.641510 5.397381 5.527067 4.424512 1.550081 0.000000 1.892774 5.347690 4.116624 7.938542 3.148056 6.725930 1.538707 2.550037 0.000000 5.345829 1.892604 7.898801 4.137015 6.996465 2.901750 2.543005 1.537303 3.911200 0.000000 1.892564 8.211199 1.383489 10.805703 1.301592 9.506860 4.275810 5.423725 2.881382 6.766180 0.000000 8.185598 1.851414 10.725261 1.393935 9.758910 1.304485 5.391849 4.240690 6.737675 2.856198 9.596353 0.000000 2.972764 4.532035 5.440251 6.766803 5.102900 5.118805 1.107056 2.187529 2.175437 2.771102 4.524743 5.441573 0.000000 2.954415 4.526660 5.639406 6.834775 5.139762 5.268361 1.107647 2.185818 2.178026 2.775508 4.619311 5.527838 1.779981 0.000000 4.544758 2.963655 6.692880 5.523172 5.442680 4.802107 2.187800 1.107856 2.780010 2.176678 5.473792 4.484818 2.542723 3.100921 0.000000 4.530251 2.958807 6.854763 5.607483 5.479457 4.958780 2.185544 1.108370 2.782446 2.181150 5.552197 4.589083 3.100507 2.533878 1.781753 0.000000 2.471771 5.456478 4.425027 8.107963 3.038069 7.110124 2.187277 2.801972 1.104879 4.227559 3.088589 6.986059 3.097501 2.534995 3.130290 2.577185 0.000000 2.463864 5.493516 4.132589 8.079606 2.960933 7.018132 2.195953 2.833231 1.103857 4.247986 2.916253 6.943500 2.527169 3.104581 2.610170 3.175214 1.803923 0.000000 5.484331 2.455629 8.141249 4.335893 7.366565 2.867645 2.827413 2.207320 4.258127 1.101701 7.046568 3.042303 3.148177 2.606592 3.111893 2.558668 4.470708 4.828019 0.000000 5.514346 2.446034 8.020812 4.210820 7.348169 2.586221 2.846633 2.212207 4.268736 1.101205 6.998260 2.871052 2.623914 3.181226 2.549565 3.118013 4.819435 4.485152 1.784616 0.000000 3.664472 10.240407 1.018434 12.816670 2.548096 11.454003 6.271507 7.458913 4.927763 8.776600 2.063770 11.596441 6.374928 6.574446 7.439616 7.611026 5.127530 4.836218 9.054562 8.924870 0.000000 2.733667 9.604855 1.016240 12.052711 3.255535 10.439177 5.449933 6.834194 4.402731 7.959332 2.102420 10.755661 5.349025 5.645593 6.939443 7.168369 4.879393 4.492360 8.154128 7.971570 1.763303 0.000000 10.283036 3.660290 12.811699 1.017944 11.796400 2.735332 7.489246 6.296079 8.816393 4.952308 11.676854 2.098388 7.508250 7.604649 6.443232 6.555728 9.028367 8.973957 5.060791 4.900550 13.674746 12.838536 0.000000 9.719764 2.725761 12.146620 1.018549 10.864266 3.331720 6.925083 5.526060 8.067781 4.466691 10.920305 2.111832 7.131698 7.157611 5.555337 5.591492 8.138747 8.148990 4.759914 4.698844 12.940392 12.305780 1.750040 0.000000 2.995121 7.406055 3.254367 10.085749 1.031208 9.204044 4.170383 4.808415 2.651808 6.317934 1.989308 9.025251 4.761221 4.660542 4.730136 4.632228 2.294571 2.494388 6.703606 6.778255 3.563950 4.082790 11.034126 10.024986 0.000000 8.840378 3.685179 11.432296 2.634104 10.831596 1.037810 6.215818 5.452374 7.707644 3.927478 10.452424 1.982641 6.007660 6.179591 5.814912 5.989517 8.117441 8.003520 3.812495 3.531202 12.371951 11.290911 2.522443 3.639124 10.215892 0.000000 C6H14N4S2 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 0 192.2209999999999 AuxInfo=1/0/N:7,8,9,10,11,12,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,7.2,9.2/rA:26SSNNN2N2CCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9200796 0.1564115 0.1497443 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= 5886 NPrTT= 28258 LenC2= 4837 LenP2D= 15082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.31D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 153 153 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1251.02871121209 -1250.67148010769 0.357231104404 -1251.25665858677 -0.585178479080 -1251.28721171263 -0.030553125865 -1251.37423397388 -0.087022261244 -1251.38891505437 -0.014681080491 -1251.39168334940 -0.002768295033 -1251.39188360905 -0.000200259644 -1251.39190073988 -0.000017130834 -1251.39194337032 -0.000042630440 -1251.39194303113 0.000000339192 -1251.39194339140 -0.000000360277 -1251.39194353898 -0.000000147576 -1251.39194356379 -0.000000024812 -1251.39194356448 -0.000000000689 -1251.39194356452 -0.000000000038 -1251.39194356453 -0.000000000014 -1251.39194356 17 1.246983201569e+03 -4.591840032265e+03 1.274034499104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790979. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.40D-15 1.23D-09 XBig12= 2.55D+02 5.90D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.40D-15 1.23D-09 XBig12= 9.76D+01 1.99D+00. 78 vectors produced by pass 2 Test12= 7.40D-15 1.23D-09 XBig12= 8.35D-01 8.57D-02. 78 vectors produced by pass 3 Test12= 7.40D-15 1.23D-09 XBig12= 4.72D-04 2.11D-03. 46 vectors produced by pass 4 Test12= 7.40D-15 1.23D-09 XBig12= 3.36D-08 2.15D-05. 7 vectors produced by pass 5 Test12= 7.40D-15 1.23D-09 XBig12= 2.39D-12 1.53D-07. 1 vectors produced by pass 6 Test12= 7.40D-15 1.23D-09 XBig12= 4.12D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 366 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.041 -2.230 131.676 -2.655 -0.720 70.322 275.240 2.634 297.005 -5.792 0.324 112.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.600S 2017-06-11T21:22:47.000+02:00 -88.08348 -88.08294 -14.02489 -14.01400 -13.97032 -13.96902 -9.99769 -9.99461 -9.93325 -9.92087 -9.90961 -9.90756 -7.68468 -7.68460 -5.70800 -5.70777 -5.70327 -5.70274 -5.69398 -5.69384 -0.87347 -0.86779 -0.78603 -0.78109 -0.74850 -0.71680 -0.67375 -0.62419 -0.57069 -0.54163 -0.52881 -0.51976 -0.49123 -0.48882 -0.46908 -0.43889 -0.42494 -0.40189 -0.39566 -0.37558 -0.36764 -0.34819 -0.33723 -0.32822 -0.32471 -0.30960 -0.29599 -0.29416 -0.28203 -0.21343 -0.21221 -0.20982 -0.20503 -0.19707 -0.19516 -0.01218 -0.00503 -0.00048 0.00290 0.01348 0.02798 0.06209 0.06730 0.09025 0.09554 0.10653 0.11271 0.12626 0.12844 0.13879 0.14354 0.15927 0.17734 0.18518 0.19537 0.20111 0.21134 0.21655 0.23237 0.23716 0.26700 0.27742 0.28869 0.28918 0.29956 0.31068 0.31827 0.33307 0.34652 0.35528 0.35941 0.36759 0.39280 0.39983 0.42027 0.43058 0.43643 0.44563 0.45245 0.46013 0.48160 0.49912 0.50360 0.51283 0.53648 0.53857 0.55365 0.55535 0.56201 0.59549 0.61955 0.62701 0.63202 0.65837 0.69806 0.72751 0.75332 0.78657 0.80180 0.81834 0.83421 0.84454 0.89350 0.90110 0.93099 0.93162 0.96404 0.97653 0.99057 0.99999 1.03618 1.04089 1.06487 1.10185 1.12270 1.12642 1.16678 1.19203 1.25249 1.26980 1.30638 1.39767 1.41420 1.45026 5.13211 5.13610 5.14395 5.15194 5.25859 5.26569 7.38586 7.42449 22.38265 22.39289 22.49541 22.57393 22.63338 22.66441 31.43230 31.43681 31.51798 31.52167 191.63010 191.67489 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 S S N N N N C C C C C C H H H H H H H H H H H H H H 0.132675 0.133253 -0.590640 -0.607000 -0.304208 -0.311674 -0.339952 -0.332578 -0.691292 -0.647416 -0.094656 -0.078115 0.220518 0.216010 0.211353 0.207089 0.255592 0.276604 0.273640 0.289880 0.330891 0.326322 0.318391 0.327669 0.254067 0.223575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S N N N N C C C C C C 0.132675 0.133253 0.066574 0.039060 -0.050140 -0.088099 0.096576 0.085864 -0.159096 -0.083896 -0.094656 -0.078115 0.00000 -1.32877185e+00 1.92623911e-01 -2.27621514e-01 2.01041351e+02 -2.23042777e+00 1.31676477e+02 -2.65472138e+00 -7.19523555e-01 7.03217109e+01 -21.3250 -8.7182 -0.6289 -0.0033 -0.0028 -0.0027 4.9491 22.5491 28.3015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.8051 22.4462 28.2557 40.0107 46.6116 59.9443 97.8023 108.3891 129.7688 164.8724 193.0953 324.2600 330.9792 338.6098 359.3949 392.2314 393.9578 410.4100 442.4938 466.4113 470.5882 559.6466 573.3135 596.0686 596.4068 706.5560 717.7030 720.6064 734.0592 744.9768 778.2033 885.3721 989.3000 1029.2949 1030.5549 1033.4918 1037.4747 1044.6342 1074.6829 1080.4224 1091.7997 1217.2991 1223.1109 1246.2968 1262.4622 1281.8163 1282.4123 1295.4752 1317.3137 1352.6415 1446.1975 1453.0083 1471.8964 1485.0519 1591.7845 1612.9219 1638.6672 1668.3469 2978.2675 2989.5501 3003.3352 3025.5704 3042.4372 3051.2170 3085.3814 3118.8981 3358.1361 3453.9232 3527.7072 3543.9974 3676.2889 3699.5178 3.6243 4.0030 4.5975 4.3151 3.3352 4.6275 4.8008 2.1624 2.4813 8.6790 4.9043 3.8307 1.0686 3.7267 1.2012 3.8554 1.3113 4.1669 3.0612 5.9498 1.4425 3.2973 3.6641 4.0486 3.1343 5.9303 1.3377 3.6981 1.3738 1.0840 1.1433 1.2696 1.8213 1.6360 3.3607 1.4159 1.8196 1.8605 2.5412 2.0564 1.0645 1.2005 1.3789 1.5152 2.0930 1.3768 1.9117 1.0643 1.3582 1.4958 1.0840 1.0844 1.0738 1.0981 1.2076 1.4366 2.9159 5.1964 1.0593 1.0592 1.0565 1.1008 1.0578 1.1041 1.1086 1.1082 1.0768 1.0782 1.0448 1.0447 1.1043 1.1046 0.0009 0.0012 0.0022 0.0041 0.0043 0.0098 0.0271 0.0150 0.0246 0.1390 0.1077 0.2373 0.0690 0.2518 0.0914 0.3495 0.1199 0.4135 0.3531 0.7626 0.1882 0.6085 0.7096 0.8475 0.6569 1.7443 0.4060 1.1314 0.4361 0.3544 0.4079 0.5864 1.0502 1.0212 2.1029 0.8910 1.1539 1.1962 1.7292 1.4143 0.7476 1.0481 1.2154 1.3866 1.9654 1.3329 1.8523 1.0524 1.3886 1.6125 1.3357 1.3489 1.3706 1.4268 1.8027 2.2020 4.6132 8.5217 5.5362 5.5773 5.6149 5.9373 5.7692 6.0561 6.2178 6.3516 7.1547 7.5787 7.6606 7.7307 8.7935 8.9076 0.4956 1.9828 5.5786 1.0431 2.6339 11.7072 1.0210 2.1513 0.1507 0.1643 10.6336 3.1623 12.8866 4.7912 69.0427 16.5657 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