Gaussian 09 GINC-KIMIK2021 CBGUSER 000205846 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.13816099999985 0 1 AuxInfo=1/0/N:13,14,18,10,11,15,16,12,17,9,8,7,3,4,6,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.1,17.4,18.1/rA:32S1P4OOOOOO1N2CCC3CCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s3;s4;s5s9;s10;s11;s12;s6s15;s7s8s16;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5191.inp" -scrdir="/scratch/" chk=000205846.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205846 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 32 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 18 18 18 2 3 4 5 10 11 12 9 16 17 18 17 12 13 19 20 14 21 22 15 23 24 25 26 27 28 16 29 17 30 31 32 1.8897 1.623 1.6316 1.718 1.4683 1.4623 1.342 1.3802 1.4096 1.3776 1.4558 1.2046 1.3551 1.5135 1.1113 1.1079 1.5142 1.1118 1.1069 1.4504 1.0997 1.0997 1.0981 1.0973 1.0992 1.1026 1.3708 1.0755 1.4765 1.0959 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 1 1 1 3 3 4 2 2 2 9 17 6 3 3 3 13 13 19 4 4 4 14 14 21 5 5 9 10 10 10 23 23 24 11 11 11 26 26 27 12 12 16 6 6 15 7 7 8 7 7 7 30 30 31 2 2 2 2 2 2 3 4 5 6 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 10 11 12 16 18 12 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 15 17 17 8 16 16 30 31 32 31 32 32 122.9102 119.8262 113.4955 98.3631 102.197 95.3057 118.4293 118.0726 114.9179 107.5411 115.9581 107.7647 110.228 99.1508 111.2245 112.476 113.5614 109.3125 112.0069 99.1093 109.9237 112.1922 113.2556 109.4658 125.3622 124.1361 110.4947 111.4741 112.9495 110.9304 107.4135 107.0822 106.6787 111.2641 113.0724 111.4321 106.8728 106.9466 106.9105 103.7053 126.4911 129.8036 110.4936 115.565 133.9414 122.8795 107.9388 129.1815 102.1547 109.5948 109.693 112.0477 112.0709 110.9184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 16 9 9 18 18 17 17 17 6 6 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 9 9 12 12 29 29 6 6 15 15 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 7 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 9 16 16 17 17 18 18 18 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 12 15 17 8 16 30 31 32 5 15 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 16 29 16 29 6 17 6 17 7 8 7 8 -5.9714 -139.9153 122.7654 36.5787 172.4104 -84.4034 64.4729 -69.9615 -169.7213 81.8948 -159.9389 -44.9831 68.5137 -172.9702 -58.3183 10.7074 -170.3489 -0.2162 0.1807 -179.8234 -0.1595 -179.9901 179.437 -61.5988 60.4026 179.2441 0.1775 37.2868 -83.7646 156.5232 -72.3386 166.61 46.8979 162.8499 41.7986 -77.9136 151.9891 -87.726 32.7292 41.5449 161.8298 -77.715 -82.9993 37.2856 157.7407 -179.146 0.8506 -0.0656 179.931 -0.0712 179.9339 179.9324 -0.0625 -176.3654 3.8181 3.6294 -176.1871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 192 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 8825 LenP2D= 26844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.95D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00291 0.00318 0.00473 0.00720 0.00954 0.01070 0.01198 0.01715 0.01915 0.01989 0.02016 0.02487 0.02826 0.03264 0.04449 0.05041 0.05362 0.05530 0.05596 0.05644 0.05808 0.05847 0.05925 0.06076 0.10162 0.10653 0.11308 0.11703 0.11801 0.12971 0.13688 0.14143 0.15110 0.15852 0.15888 0.15997 0.16001 0.16004 0.16029 0.16037 0.16124 0.16250 0.16696 0.18093 0.18425 0.21036 0.21464 0.22850 0.24016 0.24742 0.24915 0.24993 0.25053 0.25157 0.25460 0.26196 0.30495 0.30904 0.31499 0.32428 0.32833 0.32907 0.33029 0.33456 0.33723 0.33741 0.33840 0.33922 0.34105 0.34134 0.34174 0.34257 0.34472 0.35155 0.35449 0.36002 0.36599 0.37190 0.37765 0.38673 0.42390 0.46052 0.46263 0.47921 0.49534 0.50096 0.53761 0.57987 1.00700 RFO step: Lambda=-1.23224246D-08. 1 2 0.00049495 0.00000013 0.00000007 0.00000001 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 A52 A53 A54 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 3.88700 3.22505 3.22978 3.42186 2.84665 2.83155 2.59526 2.75311 2.65527 2.64149 2.80525 2.36196 2.57379 2.88490 2.08207 2.08647 2.88904 2.08191 2.09212 2.71123 2.08494 2.08559 2.09100 2.09048 2.08588 2.08412 2.61591 2.05000 2.79374 2.07559 2.08396 2.08397 2.11314 2.08416 2.01293 1.71912 1.78736 1.67114 2.09152 2.08066 2.10458 1.88386 2.00858 1.82247 1.92167 1.78940 1.90803 1.96404 1.97083 1.90084 1.95522 1.78025 1.89906 1.95603 1.95320 1.91198 2.13862 2.17223 1.97225 1.93384 1.94213 1.90747 1.90207 1.88980 1.88720 1.90805 1.94550 1.93300 1.88691 1.89354 1.89556 1.82353 2.22929 2.23037 1.92266 2.03994 2.32058 2.17206 1.90678 2.20435 1.82639 1.92227 1.92212 1.94206 1.94219 1.90774 -0.29706 -2.60180 1.97358 0.45869 2.78182 -1.69499 1.17921 -1.15151 -2.89743 1.66556 -2.52402 -0.50908 1.39104 -2.79727 -0.77780 0.15512 -3.00215 -0.00454 0.00475 -3.13451 0.00194 -3.13799 3.13636 -1.05795 1.04739 3.13042 0.00286 0.93614 -1.18303 3.01720 -1.04820 3.11580 1.03285 3.07419 0.95501 -1.12794 3.02442 -1.17370 0.93890 1.03546 3.12053 -1.05005 -1.12041 0.96465 3.07726 -3.12733 0.01108 -0.00009 3.13833 -0.00292 3.13583 -3.14133 -0.00258 -3.14131 0.00198 0.00327 -3.13662 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -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 -0.00001 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 0.00006 0.00005 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00010 -0.00003 -0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00008 0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00024 -0.00024 -0.00022 -0.00026 -0.00027 -0.00018 0.00017 0.00013 0.00014 0.00033 0.00034 0.00034 0.00041 0.00041 0.00044 -0.00024 -0.00015 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00003 0.00007 -0.00002 -0.00024 -0.00021 -0.00025 -0.00025 -0.00022 -0.00026 -0.00025 -0.00022 -0.00026 -0.00028 -0.00023 -0.00026 -0.00029 -0.00024 -0.00027 -0.00031 -0.00026 -0.00029 -0.00008 -0.00005 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00007 0.00007 0.00008 0.00008 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00005 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00004 -0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00005 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00034 0.00039 0.00036 0.00001 0.00000 -0.00002 0.00021 0.00021 0.00017 -0.00024 -0.00019 -0.00018 0.00028 0.00028 0.00027 -0.00021 -0.00035 -0.00009 0.00009 0.00006 -0.00002 0.00001 0.00006 0.00005 0.00006 -0.00005 0.00007 0.00013 0.00012 0.00016 0.00009 0.00009 0.00012 0.00006 0.00006 0.00009 -0.00016 -0.00013 -0.00014 -0.00013 -0.00011 -0.00011 -0.00019 -0.00016 -0.00017 0.00011 0.00004 -0.00002 -0.00009 -0.00004 -0.00001 0.00003 0.00006 0.00011 0.00014 0.00008 0.00011 0.00007 0.00006 0.00003 -0.00002 0.00005 0.00004 0.00004 -0.00003 -0.00004 -0.00003 0.00000 -0.00005 -0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00003 0.00006 0.00000 -0.00006 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00009 0.00006 0.00000 0.00006 -0.00001 -0.00001 -0.00012 0.00003 0.00000 0.00002 0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00007 0.00002 -0.00005 0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00010 0.00015 0.00013 -0.00025 -0.00027 -0.00021 0.00038 0.00034 0.00030 0.00009 0.00014 0.00016 0.00070 0.00068 0.00071 -0.00045 -0.00049 -0.00007 0.00006 0.00004 -0.00002 0.00001 0.00008 0.00008 0.00009 0.00002 0.00005 -0.00011 -0.00009 -0.00009 -0.00016 -0.00014 -0.00014 -0.00018 -0.00016 -0.00016 -0.00044 -0.00037 -0.00040 -0.00043 -0.00035 -0.00039 -0.00049 -0.00042 -0.00046 0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00000 0.00000 0.00003 0.00018 0.00022 0.00015 0.00019 3.88706 3.22511 3.22981 3.42183 2.84670 2.83160 2.59529 2.75308 2.65523 2.64146 2.80525 2.36192 2.57376 2.88486 2.08206 2.08647 2.88902 2.08190 2.09211 2.71124 2.08494 2.08560 2.09100 2.09048 2.08588 2.08413 2.61591 2.05000 2.79379 2.07559 2.08396 2.08397 2.11314 2.08411 2.01292 1.71914 1.78742 1.67114 2.09146 2.08066 2.10455 1.88385 2.00859 1.82249 1.92158 1.78946 1.90803 1.96410 1.97083 1.90082 1.95511 1.78028 1.89906 1.95605 1.95325 1.91199 2.13865 2.17221 1.97224 1.93386 1.94213 1.90750 1.90205 1.88979 1.88718 1.90811 1.94553 1.93295 1.88693 1.89350 1.89554 1.82351 2.22929 2.23039 1.92268 2.03996 2.32054 2.17210 1.90674 2.20434 1.82640 1.92227 1.92212 1.94205 1.94219 1.90775 -0.29696 -2.60164 1.97371 0.45844 2.78155 -1.69520 1.17959 -1.15117 -2.89713 1.66565 -2.52388 -0.50892 1.39173 -2.79659 -0.77709 0.15467 -3.00264 -0.00461 0.00481 -3.13447 0.00191 -3.13798 3.13644 -1.05787 1.04748 3.13043 0.00291 0.93603 -1.18312 3.01711 -1.04837 3.11567 1.03271 3.07401 0.95486 -1.12810 3.02397 -1.17407 0.93850 1.03504 3.12018 -1.05044 -1.12091 0.96424 3.07680 -3.12731 0.01107 -0.00010 3.13828 -0.00295 3.13583 -3.14133 -0.00254 -3.14113 0.00220 0.00342 -3.13644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001636 0.000495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.892614e-08 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 2 2 2 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 18 18 18 2 3 4 5 10 11 12 9 16 17 18 17 12 13 19 20 14 21 22 15 23 24 25 26 27 28 16 29 17 30 31 32 2.0569 1.7066 1.7091 1.8108 1.5064 1.4984 1.3734 1.4569 1.4051 1.3978 1.4845 1.2499 1.362 1.5266 1.1018 1.1041 1.5288 1.1017 1.1071 1.4347 1.1033 1.1036 1.1065 1.1062 1.1038 1.1029 1.3843 1.0848 1.4784 1.0984 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 1 1 1 3 3 4 2 2 2 9 17 6 3 3 3 13 13 19 4 4 4 14 14 21 5 5 9 10 10 10 23 23 24 11 11 11 26 26 27 12 12 16 6 6 15 7 7 8 7 7 7 30 30 31 2 2 2 2 2 2 3 4 5 6 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 10 11 12 16 18 12 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 15 17 17 8 16 16 30 31 32 31 32 32 121.074 119.4137 115.3326 98.4982 102.4084 95.7494 119.8353 119.2132 120.5837 107.9373 115.0832 104.4197 110.1035 102.5251 109.3222 112.5313 112.9204 108.9099 112.026 102.0008 108.8083 112.0722 111.9101 109.5484 122.5336 124.4596 113.0015 110.8011 111.2759 109.2902 108.9808 108.2775 108.1284 109.3231 111.4692 110.7526 108.1119 108.4918 108.6074 104.4804 127.7287 127.7906 110.1603 116.8798 132.9597 124.4499 109.2502 126.2998 104.6447 110.1382 110.1296 111.2717 111.2795 109.3056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 16 9 9 18 18 17 17 17 6 6 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 9 9 12 12 29 29 6 6 15 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 7 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 9 16 16 17 17 18 18 18 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 12 15 17 8 16 30 31 32 5 15 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 16 29 16 29 6 17 6 17 7 8 7 -17.0201 -149.0719 113.0777 26.2812 159.3865 -97.1158 67.564 -65.9769 -166.0107 95.4297 -144.6159 -29.1679 79.7005 -160.272 -44.5646 8.8875 -172.0103 -0.2601 0.2721 -179.5944 0.1109 -179.7938 179.6999 -60.6162 60.0112 179.3596 0.1638 53.6371 -67.7828 172.8728 -60.0577 178.5224 59.178 176.1382 54.7183 -64.6261 173.2863 -67.2481 53.7953 59.3276 178.7931 -60.1635 -64.1949 55.2706 176.314 -179.1826 0.6351 -0.0049 179.8129 -0.1673 179.67 -179.9849 -0.1476 -179.9839 0.1135 0.1873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.13816099999985 AuxInfo=1/0/N:13,14,18,10,11,15,16,12,17,9,8,7,3,4,6,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.1,17.4,18.1/rA:32S1P4OOOOOO1N2CCC3CCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s3;s4;s5s9;s10;s11;s12;s6s15;s7s8s16;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.889696 0.000000 3.088353 1.623023 0.000000 3.049640 1.631642 2.463088 0.000000 3.018467 1.718011 2.600766 2.476335 0.000000 4.577163 4.261199 4.291028 5.691569 3.509974 0.000000 7.278726 6.812451 7.173333 7.804598 5.336830 3.599549 0.000000 7.261547 7.012748 7.066031 8.318274 5.922243 2.866772 2.269472 0.000000 3.390063 2.896284 2.988985 4.364780 2.396358 1.380224 4.552682 4.215546 0.000000 3.365044 2.656890 1.468279 3.743387 3.747425 4.342093 7.668510 7.119475 3.204446 0.000000 3.403004 2.654438 3.857823 1.462268 3.210009 6.559086 8.301711 9.052821 5.297831 5.043022 0.000000 3.448049 2.587555 3.093937 3.733367 1.342037 2.209700 4.238434 4.598468 1.355141 3.855039 4.501883 0.000000 3.649782 3.335201 2.446063 4.069572 4.810513 5.735262 9.095108 8.534775 4.568391 1.513497 5.216913 5.146777 0.000000 3.894796 3.223185 4.588647 2.467867 2.981944 6.309508 7.424135 8.486655 5.234156 5.847033 1.514189 4.173035 6.311466 0.000000 4.710684 3.981230 4.476384 4.939897 2.467676 2.284516 2.871196 3.722020 2.305752 5.211162 5.525984 1.450426 6.561593 4.851990 0.000000 5.226088 4.745391 5.000814 5.950078 3.515386 1.409633 2.308829 2.424577 2.250524 5.386531 6.651495 2.219192 6.801254 6.098105 1.370754 0.000000 6.593605 6.219060 6.418995 7.414002 4.961887 2.442024 1.377563 1.204616 3.616239 6.697258 8.072919 3.689748 8.128262 7.413399 2.620676 1.476509 0.000000 8.667547 8.262894 8.587634 9.256023 6.791013 4.832972 1.455750 2.685222 5.915237 9.018741 9.726919 5.687441 10.458159 8.792841 4.326380 3.669099 2.402594 0.000000 4.416844 3.468161 1.977335 4.405281 4.249602 4.483267 7.725981 7.074839 3.536150 1.111314 5.804145 4.224591 2.193562 6.555450 5.443527 5.515215 6.728280 9.020833 0.000000 3.060539 2.828219 2.135635 4.241030 3.723807 3.599152 7.089989 6.366048 2.582273 1.107851 5.404150 3.520467 2.204198 6.023172 4.806868 4.782936 6.029674 8.402159 1.810165 0.000000 4.402266 3.493459 4.397641 1.972067 4.046090 7.471786 9.141987 9.957265 6.195953 5.620617 1.111781 5.379284 5.661543 2.191017 6.373211 7.540569 8.959331 10.559953 6.282914 6.145333 0.000000 3.009595 2.894802 4.192299 2.113415 3.789410 6.847942 8.808109 9.412482 5.574290 5.137161 1.106883 4.959989 5.084369 2.200333 6.057993 7.074264 8.494433 10.229282 6.037307 5.408072 1.811473 0.000000 4.127584 3.498276 2.564452 3.774090 5.001270 6.448024 9.637154 9.260006 5.207460 2.172227 4.923788 5.564375 1.099684 6.160928 6.986160 7.389015 8.764591 11.030813 2.635152 3.103051 5.161338 4.869801 0.000000 3.054121 3.287951 2.936455 4.067964 4.897583 5.919665 9.263296 8.743072 4.731735 2.190415 4.974684 5.279323 1.099684 6.083804 6.708299 6.976017 8.316403 10.634830 3.115530 2.492444 5.511031 4.621044 1.772687 0.000000 4.568435 4.383899 3.371497 5.156407 5.779942 6.241295 9.717756 8.932359 5.218368 2.164246 6.309828 5.969786 1.098112 7.406638 7.336915 7.418328 8.657507 11.028467 2.469607 2.676386 6.725518 6.146643 1.767652 1.763041 0.000000 4.845097 4.295501 5.632303 3.374002 4.038060 7.324768 8.141449 9.369796 6.298378 6.901382 2.168444 5.193902 7.280915 1.097346 5.730844 7.012998 8.262057 9.453410 7.607114 7.103441 2.443027 2.710202 7.056664 7.014077 8.378629 0.000000 3.432051 3.211127 4.747868 2.994413 2.875064 5.822281 6.901574 7.917664 4.841799 5.855687 2.192176 3.838598 6.384443 1.099228 4.442111 5.603352 6.871181 8.248998 6.642673 5.828896 3.107010 2.468674 6.416650 6.044739 7.455261 1.764279 0.000000 4.337667 3.267934 4.410935 2.574237 2.547542 5.908333 6.768936 7.948812 4.913902 5.774969 2.174569 3.712436 6.448827 1.102646 4.234326 5.554734 6.835846 8.128975 6.327669 5.982003 2.669323 3.092190 6.292949 6.395754 7.526086 1.767872 1.768969 0.000000 5.340063 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11.086647 10.837084 11.224506 10.928621 11.152474 10.150730 8.974182 8.718795 4.779794 1.817000 1.803727 0.000000 0.6336015 0.1740249 0.1494987 -18.80383 -18.79911 -18.78053 -14.06819 -10.05296 -10.02006 -9.99841 -9.96579 -9.96042 -9.95805 -9.94659 -9.89306 -9.88805 -7.67477 -6.49904 -5.69961 -5.68699 -5.68690 -4.71518 -4.71445 -4.71390 -1.09643 -1.04905 -1.04515 -0.99506 -0.96827 -0.96731 -0.81135 -0.77211 -0.74370 -0.70481 -0.69248 -0.69057 -0.62649 -0.61677 -0.58542 -0.57442 -0.56194 -0.50285 -0.49953 -0.48019 -0.47011 -0.46047 -0.45423 -0.44260 -0.43459 -0.42288 -0.42036 -0.41199 -0.39958 -0.39483 -0.39365 -0.38632 -0.37792 -0.36862 -0.36103 -0.34845 -0.34009 -0.33395 -0.32934 -0.32464 -0.30205 -0.29597 -0.28596 -0.27905 -0.27010 -0.26819 -0.26205 -0.25359 -0.25006 -0.23332 -0.23290 -0.10763 -0.03849 -0.02623 -0.00550 0.01246 0.02574 0.03284 0.04325 0.04563 0.07969 0.08324 0.08566 0.09682 0.10753 0.11059 0.12046 0.12978 0.13923 0.14301 0.15025 0.15783 0.16750 0.16934 0.17094 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6PX 6PY 6PZ 9 N 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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|32 H 1S|2S 0.74109 1.22728 0.97801 1.00860 1.07780 0.91958 1.80413 1.80455 1.78847 0.21011 0.20982 0.21256 0.76973 0.77770 0.58088 0.82812 0.83067 0.34915 0.74224 1.22730 0.95416 1.02517 1.02342 0.38095 1.82853 1.83070 1.83444 0.16579 0.16506 0.16113 0.54574 0.57101 0.66846 0.44194 0.37954 0.27928 1.13233 0.85940 0.93597 0.94397 1.30227 0.99701 1.14883 0.50225 0.22728 0.39855 1.13233 0.85940 0.93704 0.93532 1.25221 1.02393 1.17354 0.45676 0.25648 0.41585 1.13232 0.85931 0.94065 0.92588 1.01683 1.19236 1.25062 0.23037 0.42181 0.44395 1.13260 0.85890 0.98154 0.91291 0.93405 1.19213 1.23508 0.14945 0.34364 0.41452 1.13235 0.85933 0.94997 0.87556 1.01128 1.17678 1.25180 0.18610 0.36100 0.46101 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0.51057 0.26368 0.51088 0.25144 0.50487 0.23986 0.50656 0.19090 0.51406 0.25031 0.51277 0.24180 0.51273 0.24190 -1.0473 3.2624 1.1465 3.6131 -98.2143 -112.1140 -127.7360 -8.7077 -3.7303 -2.4361 14.4738 0.5741 -15.0479 -8.7077 -3.7303 -2.4361 -303.6938 -73.4650 39.2804 -4.1297 2.3405 21.3544 -90.3781 -40.7368 28.5415 10.9330 -6062.1828 -1809.7362 -551.8544 -570.8163 -91.4832 -372.3819 -64.6827 -47.7699 -77.5775 -1392.6841 -1309.9276 -425.2455 -53.4806 -23.3994 -152.3780 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 0 281.13816099999985 AuxInfo=1/0/N:13,14,18,10,11,15,16,12,17,9,8,7,3,4,6,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.1,17.4,18.1/rA:32S1P4OOOOOO1N2CCC3CCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s3;s4;s5s9;s10;s11;s12;s6s15;s7s8s16;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056910 0.000000 3.281336 1.706623 0.000000 3.256537 1.709128 2.587618 0.000000 3.270636 1.810768 2.742175 2.611525 0.000000 5.041247 4.499221 4.519826 5.929204 3.559053 0.000000 7.751397 7.019124 7.386818 7.950766 5.379103 3.639812 0.000000 7.720070 7.243591 7.298359 8.530461 5.976578 2.864196 2.343668 0.000000 3.765385 3.061882 3.146676 4.548699 2.398539 1.456884 4.649264 4.292810 0.000000 3.575344 2.782043 1.506381 3.961196 3.839477 4.487688 7.817566 7.264726 3.280573 0.000000 3.553218 2.768770 3.992721 1.498392 3.523366 6.950298 8.683531 9.453802 5.613758 5.245112 0.000000 3.829609 2.774084 3.293052 3.921456 1.373351 2.228404 4.260488 4.620240 1.361990 3.974340 4.865552 0.000000 4.001661 3.597765 2.486088 4.441962 5.042007 5.955412 9.325763 8.731768 4.739194 1.526623 5.550156 5.382720 0.000000 4.148144 3.452839 4.884317 2.510109 3.461824 6.891982 8.012384 9.096385 5.734854 6.185826 1.528813 4.724660 6.748365 0.000000 5.088564 4.139074 4.656640 5.076958 2.484810 2.287201 2.898857 3.752103 2.332502 5.316348 5.881052 1.434719 6.768905 5.421840 0.000000 5.669760 4.955769 5.215778 6.140091 3.557637 1.405111 2.345662 2.436334 2.314682 5.518049 7.038679 2.228870 7.015117 6.694580 1.384277 0.000000 7.055161 6.433389 6.641203 7.591920 4.997616 2.457299 1.397816 1.249897 3.698235 6.845844 8.455052 3.697500 8.347036 8.001452 2.625097 1.478382 0.000000 9.171110 8.498622 8.824661 9.428595 6.862873 4.881829 1.484476 2.752131 6.031737 9.186484 10.141101 5.735234 10.700080 9.411456 4.383315 3.719091 2.432469 0.000000 4.582618 3.560289 2.050117 4.635662 4.244750 4.378070 7.646373 6.974772 3.396624 1.101783 6.030234 4.170735 2.198534 6.896548 5.363445 5.419487 6.640072 8.950716 0.000000 3.109751 2.825963 2.142173 4.329499 3.732255 3.849293 7.336279 6.638015 2.707741 1.104115 5.477104 3.626723 2.205117 6.259138 4.937405 4.992751 6.287021 8.681074 1.794848 0.000000 4.507753 3.602060 4.515383 2.036025 4.387883 7.855463 9.539461 10.361936 6.503527 5.797128 1.101699 5.754335 5.932639 2.194731 6.751742 7.935568 9.349062 10.990583 6.525502 6.192479 0.000000 2.997526 2.886049 4.198324 2.130845 3.979347 7.143133 9.134320 9.728264 5.780594 5.216984 1.107100 5.216632 5.340633 2.196837 6.322980 7.373369 8.801458 10.593798 6.137825 5.333250 1.804338 0.000000 4.730253 3.987074 2.696267 4.440555 5.411087 6.644324 9.858946 9.394075 5.406268 2.178105 5.584557 5.894535 1.103302 6.877353 7.260515 7.608641 8.952970 11.243672 2.555418 3.115449 5.770238 5.498577 0.000000 3.370803 3.413112 2.817075 4.203849 5.071791 6.310968 9.638311 9.143592 5.015866 2.184340 5.069335 5.556397 1.103646 6.318958 6.982322 7.325350 8.702637 11.043871 3.115284 2.537627 5.481290 4.668148 1.796496 0.000000 4.725807 4.564985 3.439704 5.530093 5.914411 6.279643 9.792463 8.943359 5.225878 2.161254 6.620416 6.069121 1.106510 7.795185 7.405529 7.467191 8.707632 11.106218 2.528536 2.570427 7.021901 6.349456 1.790917 1.789510 0.000000 4.842350 4.446763 5.902000 3.454735 4.535087 7.891800 8.856160 10.024129 6.761135 7.163803 2.163389 5.756961 7.609473 1.106232 6.381869 7.656250 8.917915 10.213334 7.924715 7.218264 2.524980 2.556951 7.724191 7.079820 8.651099 0.000000 3.621513 3.210077 4.809244 2.846872 2.984381 6.155823 7.247299 8.284473 5.085945 5.988203 2.188811 4.082549 6.692078 1.103798 4.714939 5.935254 7.210328 8.636720 6.713879 5.873744 3.114799 2.532063 6.988812 6.259045 7.675047 1.789221 0.000000 4.908136 3.809231 5.026964 2.731066 3.434497 6.895845 7.682790 8.947453 5.821934 6.440581 2.179095 4.674573 7.125724 1.102867 5.201049 6.546419 7.796973 9.052641 7.005208 6.603827 2.550269 3.110364 7.159419 6.847615 8.191361 1.792756 1.792081 0.000000 5.701294 4.677117 5.339251 5.313220 2.888697 3.339743 2.813959 4.298719 3.373441 6.182795 5.951887 2.267165 7.596626 5.250768 1.084814 2.221135 3.064765 4.229699 6.249822 5.884386 6.769627 6.506256 8.009636 7.766462 8.308768 6.135255 4.585624 4.880377 0.000000 9.655365 8.912991 9.337421 9.683570 7.192350 5.684597 2.057791 3.816081 6.697524 9.843324 10.299121 6.202305 11.354375 9.440580 4.783278 4.402233 3.311718 1.098354 9.641217 9.389669 11.108553 10.816259 11.848043 11.664668 11.837011 10.177310 8.705854 9.004136 4.378780 0.000000 9.325069 8.886463 9.287661 9.932936 7.334493 5.098413 2.132377 2.738956 6.325950 9.540926 10.591313 6.157026 11.028292 9.857721 4.875318 4.076419 2.724695 1.102785 9.362519 8.924835 11.501448 10.946943 11.658784 11.319283 11.376118 10.624393 9.000431 9.603169 4.826909 1.816969 0.000000 9.706121 8.917876 9.041650 9.865285 7.322860 5.092101 2.132274 2.732028 6.317111 9.323017 10.700377 6.149586 10.844310 10.071531 4.870454 4.071460 2.720150 1.102791 8.960205 8.873428 11.511830 11.183449 11.348371 11.288901 11.190093 10.930923 9.349519 9.670027 4.823340 1.817058 1.799003 0.000000 0.5684088 0.1600264 0.1374414 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 8654 LenP2D= 26028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.12D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1595.01275497054 -1594.97516873917 0.037586231371 -1595.31522836556 -0.340059626397 -1595.16524707585 0.149981289719 -1595.43680560183 -0.271558525983 -1595.45756438760 -0.020758785775 -1595.46056223098 -0.002997843379 -1595.46095207391 -0.000389842922 -1595.46098822242 -0.000036148515 -1595.46099394031 -0.000005717887 -1595.46122883161 -0.000234891302 -1595.46122893852 -0.000000106907 -1595.46122912602 -0.000000187501 -1595.46122944645 -0.000000320435 -1595.46122951340 -0.000000066950 -1595.46122951761 -0.000000004208 -1595.46122951802 -0.000000000415 -1595.46122951812 -0.000000000091 -1595.46122951811 0.000000000005 -1595.46122952 19 1.591102944529e+03 -7.167944858754e+03 2.278946676079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12045823e-01 1.28350938e+00 4.51071343e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013766871 -0.000827260 -0.089115162 -0.002197414 0.009085267 0.032575491 0.001630051 -0.024023126 0.019950532 0.020957020 0.013085674 0.020272170 -0.013663446 0.007393950 0.009780106 -0.026482816 -0.002861288 -0.001677070 0.008572255 0.017671458 0.006772720 -0.020990268 -0.063446395 -0.024331717 0.045073367 0.003307394 0.003107821 -0.003895721 -0.021234637 0.012242119 0.017520527 0.012987044 0.014505991 -0.049785638 -0.003598777 0.000549835 0.011256591 -0.002450450 -0.005060576 -0.011353797 0.008680090 -0.001475163 0.018401026 -0.002357668 -0.001091425 -0.014195365 -0.010267492 -0.004764795 0.025814889 0.048748480 0.019167315 -0.002966032 0.006980461 0.002668276 0.002828913 -0.002595609 -0.008329326 0.000726389 0.002571321 0.002728145 -0.002658174 0.004344304 -0.007871830 -0.000728852 0.000361422 -0.000102181 -0.000297556 0.000459757 0.004225176 -0.001638848 0.002697364 -0.002162397 -0.000474871 -0.005663651 -0.000142505 0.003803098 0.005055985 -0.000293289 -0.000423160 -0.002539720 -0.003197773 0.002493940 -0.000606031 0.001753626 -0.004614817 0.004548169 0.001924814 -0.006941662 -0.000184883 -0.000316638 -0.004689906 -0.001635270 -0.003825010 -0.004846591 -0.003685885 0.001532720 0.089115162 0.017281647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1595.50345982569 -1595.50347464486 -0.000014819169 -1595.50347406317 0.000000581692 -1595.50347478400 -0.000000720831 -1595.50347479030 -0.000000006297 -1595.50347480999 -0.000000019696 -1595.50347481035 -0.000000000358 -1595.50347481049 -0.000000000137 -1595.50347481047 0.000000000017 -1595.50347481 9 1.589569773821e+03 -7.031942138191e+03 2.212082125492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -88.078954 -76.528474 -18.869732 -18.830380 -18.828070 -18.811573 -18.810018 -18.782369 -14.071716 -10.057238 -10.022029 -10.003565 -9.970533 -9.965418 -9.961247 -9.948597 -9.900246 -9.893762 -7.679514 -6.496965 -5.706138 -5.692037 -5.691836 -4.713426 -4.713164 -4.712709 -1.066551 -1.028017 -1.007190 -0.969061 -0.952675 -0.945405 -0.811723 -0.762719 -0.720579 -0.692607 -0.687538 -0.683030 -0.616766 -0.611420 -0.574036 -0.570103 -0.552105 -0.505887 -0.497651 -0.472568 -0.461377 -0.452174 -0.450357 -0.437422 -0.428384 -0.421892 -0.420671 -0.411137 -0.394040 -0.389945 -0.384119 -0.378984 -0.370453 -0.357671 -0.356021 -0.347432 -0.340262 -0.336690 -0.331281 -0.326626 -0.302587 -0.296999 -0.288972 -0.277163 -0.275652 -0.264937 -0.259242 -0.251082 -0.249867 -0.229761 -0.226791 -0.116781 -0.097994 -0.040810 -0.035299 -0.019591 -0.008623 0.008877 0.026832 0.026933 0.070260 0.079262 0.086557 0.094543 0.101369 0.102758 0.113012 0.118148 0.132469 0.137629 0.149802 0.154353 0.160056 0.160534 0.162267 0.168843 0.170044 0.179640 0.180287 0.189904 0.190870 0.196723 0.211552 0.213120 0.231633 0.243374 0.251222 0.254187 0.258469 0.264676 0.269012 0.272246 0.277266 0.283893 0.286891 0.293167 0.298785 0.305951 0.320845 0.330679 0.343550 0.348293 0.357818 0.372148 0.390992 0.396219 0.403323 0.415478 0.427086 0.447204 0.450191 0.464206 0.480470 0.494501 0.504929 0.513339 0.514779 0.550819 0.575848 0.580870 0.587847 0.615013 0.617934 0.633406 0.652412 0.668822 0.684794 0.696905 0.711374 0.736305 0.759362 0.771114 0.802081 0.807562 0.815514 0.821652 0.832445 0.835282 0.849156 0.856523 0.882271 0.904812 0.915221 0.939168 0.942215 0.952734 0.978112 0.984388 1.002076 1.030969 1.036664 1.044812 1.052973 1.072055 1.075847 1.085559 1.095108 1.102773 1.116199 1.139228 1.175128 1.193258 1.253763 1.265959 1.298688 1.382008 1.540998 1.584322 1.638844 1.679891 1.740021 1.767137 4.562875 4.662048 4.772492 5.121996 5.144673 5.193609 6.259056 7.290266 22.235184 22.436810 22.462770 22.468532 22.487102 22.550406 22.603179 22.620000 22.677246 31.452051 41.421944 41.455659 41.464834 41.491488 41.522874 41.542654 166.620700 191.483252 121.096243 106.133183 29.115742 29.115913 29.116171 29.117379 29.117366 29.116978 22.047380 15.956689 15.954790 15.954010 15.960323 15.958525 15.960245 15.953322 15.956810 15.956600 18.392949 15.610689 17.448093 17.469804 17.470070 14.676224 14.677479 14.676557 2.372069 2.499499 2.553319 2.635288 2.822945 2.669607 2.388912 1.863762 1.860878 1.607526 1.745089 1.987654 1.888527 1.850870 1.803835 1.662542 1.867366 1.982635 1.706279 1.587813 1.783347 1.623716 1.387530 1.516146 1.356477 2.021107 1.426310 1.767046 1.603945 1.500563 1.622803 1.497988 1.936380 1.770001 1.661312 1.398630 2.044488 1.409104 1.507698 2.163879 1.707931 1.952757 1.983293 2.244935 2.183713 1.717746 2.296272 2.422047 2.149588 1.853014 1.909168 2.178537 3.302643 2.616315 2.410107 2.563927 3.014546 2.567856 2.168467 2.099608 2.129062 1.346758 1.945908 1.106638 1.880261 1.283936 1.399951 1.436288 1.913457 2.149238 1.583065 1.169811 1.104216 1.238366 1.184395 1.380137 1.895686 1.153000 1.669673 1.311060 1.411477 1.335903 1.166898 2.067318 1.746175 1.366704 1.639326 1.444036 1.354194 1.371626 1.509921 1.600095 1.392771 1.595715 1.456771 1.479845 1.824514 1.508464 1.938591 2.012657 1.951139 1.572595 2.091389 2.343861 1.633992 2.275534 2.566003 2.823560 2.252594 2.182692 2.180155 1.994321 2.793371 3.074910 2.679928 2.281879 2.274927 2.355088 2.231017 2.511133 2.499819 2.580727 2.637443 2.512711 2.766227 2.693274 2.534817 2.576569 2.467450 2.636241 2.608859 2.653975 2.699521 2.619181 2.711091 2.771478 2.726643 2.755068 2.685480 2.801845 3.061528 2.934477 2.838075 2.820897 2.905034 2.868443 2.905824 2.903149 2.809134 2.503340 2.934187 2.981074 2.705941 2.618621 2.655427 2.686448 2.668158 2.856527 2.735287 2.881143 3.029423 2.954305 2.713519 2.852123 2.858286 4.128371 4.758330 5.128640 5.054954 5.286101 5.359460 5.378315 11.800719 11.462749 11.484300 13.836361 13.839925 13.774508 25.403105 29.535456 57.412973 57.408170 57.405866 57.405861 57.391179 57.388506 57.380830 57.381610 57.390480 80.068343 105.851585 105.847639 105.844712 105.845728 105.841225 105.842561 431.489629 494.999091 1.589569773821D+03 PT4687S 2017-11-15T14:06:32.000+01:00 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 27 28 29 30 31 32 S P O O O O O O N C C C C C C C C C H H H H H H H H H H H H H H -0.118242 0.775144 -0.447881 -0.442863 -0.414103 -0.154821 -0.265178 -0.184198 -0.049778 -0.252974 -0.267177 0.270029 -0.669027 -0.669823 -0.422850 0.186094 0.204577 -0.494976 0.230220 0.267332 0.230352 0.236124 0.240185 0.241423 0.224740 0.225744 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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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|32 H 1S|2S 0.74115 1.22720 0.97919 1.00855 1.08758 0.91798 1.80343 1.80485 1.78444 0.21106 0.21069 0.21389 0.74890 0.76857 0.51076 0.87021 0.90673 0.40862 0.74235 1.22715 0.95618 1.02458 1.03267 0.46460 1.82649 1.82849 1.83088 0.16672 0.16598 0.16288 0.50672 0.53376 0.60113 0.41537 0.34628 0.29695 1.13248 0.85931 0.94570 0.95368 1.29618 0.96452 1.12478 0.50877 0.25567 0.41960 1.13247 0.85931 0.94722 0.94575 1.24054 1.02226 1.12514 0.46099 0.29568 0.42334 1.13243 0.85926 0.94873 0.92701 0.98416 1.17592 1.24619 0.26643 0.42850 0.46464 1.13266 0.85887 0.98428 0.92013 0.92134 1.18076 1.22970 0.17200 0.34991 0.42164 1.13242 0.85928 0.95349 0.89051 1.00070 1.16695 1.24306 0.19998 0.36992 0.45492 1.13257 0.85910 0.98122 0.86063 1.27285 1.07136 1.01986 0.39833 0.26497 0.35138 1.16032 0.82964 0.93586 0.83375 0.81879 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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 32 S P O O O O O O N C C C C C C C C C H H H H H H H H H H H H H H -0.203776 0.870807 -0.460696 -0.452699 -0.433265 -0.171305 -0.271220 -0.212278 -0.069276 -0.236853 -0.257218 0.277968 -0.647398 -0.637803 -0.411117 0.213485 0.217132 -0.494170 0.239946 0.255324 0.238774 0.232553 0.233285 0.235366 0.217019 0.216786 0.239399 0.237588 0.298586 0.238301 0.248447 0.248307 0.00000 -3.39466769e-01 1.32518305e+00 6.06919311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8628 3.3683 1.5426 3.8039 -93.7108 -110.9903 -129.2707 -7.5153 -3.5521 -2.5616 17.6131 0.3336 -17.9468 -7.5153 -3.5521 -2.5616 -320.4148 -69.5509 55.7634 12.1579 10.9710 37.4961 -89.5081 -43.2387 35.1658 15.3923 -6320.9035 -2026.5251 -617.7080 -652.8010 -65.8585 -465.4202 -61.4628 -15.5651 -72.1333 -1479.7702 -1414.4230 -483.2560 -48.0527 -15.7225 -203.1770 0 -1595.5034748 7.804E-9 1.313E-5 13.094928,0.2480533,-13.3429813,-5.5874622,-2.6409258,-1.9045237 C01 [X(C9H14N1O6P1S1)] -0.3394668 1.3251831 0.6069193 @ 0.000005176 0.000004375 -0.000009637 -0.000012926 -0.000007209 0.000024914 0.000007781 0.000010208 0.000011906 -0.000008477 -0.000012559 0.000003798 0.000014780 0.000026315 -0.000007486 0.000003592 0.000018999 -0.000004279 0.000012224 -0.000006748 -0.000005867 0.000021007 0.000036511 0.000012826 -0.000023079 0.000010163 0.000008388 0.000005797 -0.000029609 -0.000005892 0.000010824 0.000025882 -0.000000436 0.000001693 -0.000036530 -0.000015610 -0.000020490 0.000003612 0.000010254 0.000011891 -0.000015743 0.000000687 -0.000015707 0.000008790 0.000002896 0.000037194 -0.000015647 -0.000001410 -0.000053756 -0.000026442 -0.000021732 0.000003146 0.000005215 -0.000004503 -0.000004413 -0.000001857 -0.000006526 0.000000416 0.000000440 0.000000574 0.000001573 -0.000002735 -0.000000355 -0.000000629 -0.000007135 0.000006155 0.000001544 -0.000001241 0.000001093 0.000003513 0.000001350 -0.000001690 0.000000911 -0.000002026 -0.000001525 -0.000000381 0.000004106 0.000009011 -0.000000174 0.000001667 0.000003129 -0.000002181 -0.000001944 0.000005954 0.000002813 0.000001014 0.000000457 -0.000001567 0.000002313 -0.000004837 -0.000000221 0.000004104 -0.000006652 -0.000001873 0.000002362 -0.000003603 281.13816099999985 AuxInfo=1/0/N:13,14,18,10,11,15,16,12,17,9,8,7,3,4,6,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.1,17.4,18.1/rA:32S1P4OOOOOO1N2CCC3CCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s3;s4;s5s9;s10;s11;s12;s6s15;s7s8s16;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000205846 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H14NO6PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.13816099999985 0 1 AuxInfo=1/0/N:13,14,18,10,11,15,16,12,17,9,8,7,3,4,6,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.1,17.4,18.1/rA:32S1P4OOOOOO1N2CCC3CCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s3;s4;s5s9;s10;s11;s12;s6s15;s7s8s16;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6173.inp" -scrdir="/scratch/" chk=000205846-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 000205846 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 32 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000399 0.000078 0.122541 0.030209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.906155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1634.7867477574 224 512 224 77 77 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 32 32 32 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 0 281.13816099999985 AuxInfo=1/0/N:13,14,18,10,11,15,16,12,17,9,8,7,3,4,6,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.1,17.4,18.1/rA:32S1P4OOOOOO1N2CCC3CCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s3;s4;s5s9;s10;s11;s12;s6s15;s7s8s16;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056911 0.000000 3.281336 1.706623 0.000000 3.256537 1.709127 2.587618 0.000000 3.270636 1.810768 2.742175 2.611526 0.000000 5.041247 4.499221 4.519826 5.929203 3.559052 0.000000 7.751397 7.019124 7.386817 7.950765 5.379103 3.639812 0.000000 7.720070 7.243590 7.298358 8.530460 5.976577 2.864196 2.343668 0.000000 3.765385 3.061882 3.146676 4.548698 2.398538 1.456884 4.649264 4.292810 0.000000 3.575345 2.782043 1.506382 3.961197 3.839477 4.487688 7.817566 7.264726 3.280574 0.000000 3.553218 2.768770 3.992722 1.498392 3.523367 6.950298 8.683530 9.453801 5.613758 5.245113 0.000000 3.829609 2.774084 3.293052 3.921455 1.373350 2.228404 4.260487 4.620240 1.361991 3.974340 4.865552 0.000000 4.001662 3.597765 2.486089 4.441963 5.042007 5.955412 9.325763 8.731767 4.739194 1.526623 5.550157 5.382720 0.000000 4.148145 3.452839 4.884317 2.510109 3.461825 6.891982 8.012384 9.096384 5.734855 6.185827 1.528813 4.724660 6.748365 0.000000 5.088565 4.139074 4.656640 5.076958 2.484809 2.287201 2.898856 3.752103 2.332502 5.316349 5.881052 1.434719 6.768905 5.421841 0.000000 5.669761 4.955769 5.215778 6.140091 3.557637 1.405111 2.345661 2.436333 2.314682 5.518049 7.038679 2.228871 7.015117 6.694580 1.384278 0.000000 7.055162 6.433389 6.641202 7.591919 4.997615 2.457299 1.397816 1.249897 3.698235 6.845845 8.455052 3.697500 8.347037 8.001452 2.625097 1.478381 0.000000 9.171111 8.498621 8.824660 9.428594 6.862873 4.881828 1.484476 2.752131 6.031737 9.186484 10.141101 5.735234 10.700080 9.411457 4.383315 3.719091 2.432468 0.000000 4.582618 3.560290 2.050118 4.635662 4.244750 4.378070 7.646373 6.974772 3.396624 1.101783 6.030235 4.170735 2.198534 6.896548 5.363446 5.419488 6.640072 8.950716 0.000000 3.109752 2.825963 2.142174 4.329499 3.732254 3.849293 7.336279 6.638015 2.707741 1.104115 5.477104 3.626723 2.205117 6.259139 4.937406 4.992752 6.287021 8.681074 1.794849 0.000000 4.507753 3.602060 4.515383 2.036025 4.387883 7.855463 9.539460 10.361935 6.503527 5.797129 1.101700 5.754334 5.932640 2.194730 6.751742 7.935568 9.349062 10.990582 6.525503 6.192479 0.000000 2.997526 2.886049 4.198323 2.130844 3.979347 7.143133 9.134320 9.728264 5.780594 5.216985 1.107100 5.216632 5.340633 2.196837 6.322981 7.373369 8.801458 10.593798 6.137825 5.333249 1.804338 0.000000 4.730253 3.987075 2.696267 4.440556 5.411087 6.644323 9.858945 9.394074 5.406268 2.178105 5.584558 5.894535 1.103302 6.877353 7.260515 7.608641 8.952970 11.243672 2.555418 3.115449 5.770239 5.498577 0.000000 3.370803 3.413112 2.817076 4.203849 5.071791 6.310968 9.638311 9.143592 5.015866 2.184340 5.069336 5.556397 1.103647 6.318958 6.982323 7.325351 8.702638 11.043871 3.115284 2.537627 5.481290 4.668147 1.796497 0.000000 4.725807 4.564986 3.439705 5.530093 5.914412 6.279644 9.792463 8.943359 5.225878 2.161254 6.620416 6.069122 1.106510 7.795186 7.405530 7.467192 8.707632 11.106218 2.528536 2.570427 7.021902 6.349456 1.790916 1.789511 0.000000 4.842350 4.446763 5.902000 3.454735 4.535088 7.891800 8.856160 10.024129 6.761135 7.163804 2.163389 5.756961 7.609473 1.106232 6.381869 7.656250 8.917916 10.213334 7.924716 7.218264 2.524979 2.556951 7.724191 7.079820 8.651099 0.000000 3.621513 3.210077 4.809244 2.846872 2.984382 6.155822 7.247299 8.284472 5.085945 5.988204 2.188811 4.082548 6.692079 1.103799 4.714939 5.935253 7.210328 8.636720 6.713879 5.873744 3.114799 2.532063 6.988812 6.259045 7.675047 1.789221 0.000000 4.908136 3.809230 5.026964 2.731065 3.434498 6.895844 7.682790 8.947453 5.821934 6.440581 2.179094 4.674573 7.125724 1.102867 5.201049 6.546419 7.796974 9.052641 7.005208 6.603827 2.550268 3.110364 7.159418 6.847615 8.191361 1.792756 1.792081 0.000000 5.701294 4.677117 5.339250 5.313220 2.888696 3.339743 2.813959 4.298719 3.373441 6.182796 5.951886 2.267165 7.596626 5.250767 1.084814 2.221136 3.064766 4.229699 6.249822 5.884387 6.769627 6.506255 8.009636 7.766462 8.308768 6.135255 4.585623 4.880377 0.000000 9.655365 8.912991 9.337421 9.683570 7.192350 5.684597 2.057791 3.816082 6.697525 9.843325 10.299121 6.202305 11.354375 9.440580 4.783278 4.402233 3.311718 1.098355 9.641218 9.389669 11.108553 10.816260 11.848043 11.664668 11.837012 10.177310 8.705854 9.004136 4.378780 0.000000 9.325070 8.886463 9.287661 9.932936 7.334493 5.098413 2.132378 2.738956 6.325951 9.540927 10.591313 6.157026 11.028293 9.857722 4.875318 4.076419 2.724695 1.102785 9.362519 8.924836 11.501448 10.946943 11.658784 11.319284 11.376119 10.624394 9.000431 9.603169 4.826909 1.816970 0.000000 9.706121 8.917876 9.041649 9.865285 7.322859 5.092100 2.132273 2.732028 6.317110 9.323017 10.700376 6.149585 10.844309 10.071531 4.870454 4.071459 2.720149 1.102791 8.960205 8.873428 11.511829 11.183448 11.348371 11.288900 11.190092 10.930923 9.349518 9.670027 4.823340 1.817059 1.799003 0.000000 C9H14NO6PS 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 0 281.13816099999985 AuxInfo=1/0/N:13,14,18,10,11,15,16,12,17,9,8,7,3,4,6,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.1,17.4,18.1/rA:32S1P4OOOOOO1N2CCC3CCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s3;s4;s5s9;s10;s11;s12;s6s15;s7s8s16;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5684088 0.1600264 0.1374414 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= 10440 NPrTT= 51778 LenC2= 8654 LenP2D= 26028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.12D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1595.03519000953 -1594.88918451600 0.146005493534 -1595.30131364366 -0.412129127660 -1595.20807942565 0.093234218008 -1595.45122102218 -0.243141596530 -1595.49811745703 -0.046896434846 -1595.50196593378 -0.003848476756 -1595.50332155061 -0.001355616829 -1595.50345101069 -0.000129460074 -1595.50345973453 -0.000008723845 -1595.50346415366 -0.000004419131 -1595.50325666922 0.000207484438 -1595.50325736382 -0.000000694597 -1595.50325711594 0.000000247884 -1595.50325758743 -0.000000471497 -1595.50325763583 -0.000000048400 -1595.50325763675 -0.000000000913 -1595.50325763732 -0.000000000574 -1595.50325763736 -0.000000000037 -1595.50325763740 -0.000000000046 -1595.50325764 20 1.589570646430e+03 -7.031943751417e+03 2.212083099593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237457. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 3.41D+02 9.18D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 2.77D+02 3.47D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 2.27D+00 1.85D-01. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 1.27D-03 4.52D-03. 75 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 1.97D-07 4.70D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 1.55D-11 5.41D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 2.39D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.115 -2.837 168.623 -4.709 -7.544 128.075 342.360 -23.436 323.254 -10.034 -44.426 298.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1853.200S 2017-11-15T14:14:22.000+01:00 -88.07889 -76.52843 -18.86974 -18.83038 -18.82807 -18.81158 -18.81000 -18.78237 -14.07172 -10.05724 -10.02202 -10.00357 -9.97053 -9.96542 -9.96126 -9.94860 -9.90023 -9.89378 -7.67946 -6.49694 -5.70608 -5.69198 -5.69177 -4.71340 -4.71314 -4.71268 -1.06655 -1.02802 -1.00719 -0.96906 -0.95268 -0.94541 -0.81172 -0.76272 -0.72058 -0.69261 -0.68754 -0.68302 -0.61676 -0.61142 -0.57404 -0.57010 -0.55211 -0.50589 -0.49765 -0.47257 -0.46138 -0.45217 -0.45036 -0.43741 -0.42838 -0.42189 -0.42067 -0.41114 -0.39404 -0.38994 -0.38412 -0.37898 -0.37045 -0.35767 -0.35602 -0.34743 -0.34026 -0.33669 -0.33129 -0.32663 -0.30258 -0.29699 -0.28897 -0.27716 -0.27565 -0.26494 -0.25924 -0.25108 -0.24986 -0.22972 -0.22675 -0.11678 -0.09798 -0.04075 -0.03529 -0.01956 -0.00860 0.00889 0.02683 0.02694 0.07026 0.07927 0.08656 0.09455 0.10139 0.10277 0.11302 0.11813 0.13248 0.13765 0.14983 0.15437 0.16005 0.16052 0.16225 0.16884 0.17005 0.17965 0.18030 0.18991 0.19088 0.19672 0.21156 0.21316 0.23166 0.24340 0.25123 0.25421 0.25851 0.26466 0.26901 0.27226 0.27729 0.28390 0.28696 0.29319 0.29881 0.30597 0.32086 0.33068 0.34356 0.34833 0.35791 0.37217 0.39104 0.39622 0.40335 0.41550 0.42710 0.44726 0.45023 0.46423 0.48051 0.49461 0.50521 0.51338 0.51479 0.55083 0.57584 0.58084 0.58786 0.61505 0.61796 0.63336 0.65241 0.66881 0.68480 0.69690 0.71138 0.73631 0.75933 0.77111 0.80206 0.80758 0.81550 0.82166 0.83243 0.83531 0.84915 0.85653 0.88227 0.90480 0.91526 0.93919 0.94221 0.95271 0.97809 0.98440 1.00209 1.03096 1.03664 1.04479 1.05296 1.07204 1.07586 1.08556 1.09510 1.10282 1.11622 1.13923 1.17510 1.19326 1.25376 1.26595 1.29869 1.38203 1.54099 1.58434 1.63887 1.67990 1.74003 1.76720 4.56291 4.66210 4.77250 5.12203 5.14476 5.19366 6.25909 7.29031 22.23519 22.43681 22.46278 22.46852 22.48710 22.55041 22.60320 22.61998 22.67725 31.45205 41.42195 41.45566 41.46483 41.49149 41.52288 41.54266 166.62074 191.48332 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 32 S P O O O O O O N C C C C C C C C C H H H H H H H H H H H H H H -0.204361 0.871801 -0.461040 -0.452810 -0.433401 -0.171317 -0.271240 -0.212313 -0.069457 -0.236872 -0.257226 0.278298 -0.647402 -0.637571 -0.411078 0.213457 0.217226 -0.494176 0.239971 0.255297 0.238758 0.232539 0.233305 0.235330 0.217058 0.216721 0.239360 0.237518 0.298585 0.238306 0.248439 0.248294 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 P O O O O O O N C C C C C C C C C -0.204361 0.871801 -0.461040 -0.452810 -0.433401 -0.171317 -0.271240 -0.212313 -0.069457 0.258397 0.214070 0.278298 0.038290 0.056028 -0.112493 0.213457 0.217226 0.240864 0.00000 8.02803222e-02 1.42581550e+00 -4.45829149e-01 2.31115353e+02 -2.83707078e+00 1.68622534e+02 -4.70903338e+00 -7.54353493e+00 1.28075452e+02 -20.3847 -7.4152 -3.8178 -0.0015 0.0004 0.0012 16.1227 30.8581 35.1942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6494 29.8970 35.1184 38.7713 45.6803 52.2657 69.1555 78.0154 91.5767 104.9878 108.0176 127.8272 141.2951 170.0836 192.8016 204.7413 218.4979 231.6455 248.2495 278.8643 289.5497 344.3303 349.9588 358.4904 393.9121 403.4093 432.9024 463.4284 523.0944 557.5509 584.2534 656.2612 685.0734 705.6004 721.7695 721.9839 748.4876 788.1770 796.5247 858.8053 859.3049 862.2102 874.0037 895.8412 938.3498 990.5502 999.4769 1015.0416 1054.8859 1092.3356 1093.7881 1113.4555 1140.3090 1144.5111 1148.5263 1161.6806 1234.9692 1266.1073 1270.5393 1349.9860 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