Gaussian 09 GINC-KIMIK2023 CBGUSER 000101055 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 275.64399999999983 0 1 AuxInfo=1/0/N:18,17,15,8,10,7,14,11,13,16,9,12,1,3,5,6,4,2/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:29ClSO1OOO1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s7;;s7;s3s8s9;s2s9;s4s9;s1s12;s13;s5s6s10;s14s15;s4;s7;s8;s8;s10;s10;s15;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12082.inp" -scrdir="/scratch/" chk=000101055.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101055 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 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 14 15 15 17 18 18 18 14 7 12 11 13 18 16 29 16 8 10 19 11 20 21 11 12 13 16 22 23 14 15 17 17 24 25 26 27 28 1.739 1.8181 1.7837 1.2296 1.3651 1.4249 1.3574 0.981 1.2217 1.5208 1.5249 1.0972 1.5132 1.0971 1.0964 1.4898 1.4031 1.4041 1.5047 1.0971 1.0984 1.404 1.3945 1.3948 1.3902 1.0869 1.0872 1.0935 1.0949 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 16 2 2 2 8 8 10 7 7 7 11 11 20 11 11 12 7 7 7 16 16 22 3 3 8 2 2 9 4 4 9 1 1 12 13 13 17 5 5 6 14 14 15 4 4 4 26 26 27 2 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 18 29 8 10 19 10 19 19 11 20 21 20 21 21 12 13 13 16 22 23 22 23 23 8 9 9 9 14 14 9 15 15 12 17 17 17 24 24 6 10 10 15 25 25 26 27 28 27 28 28 99.0601 116.927 111.891 109.047 109.1148 108.0021 111.3015 109.8753 109.4331 113.128 112.259 109.8567 108.3224 106.0175 106.8872 122.5068 117.7769 119.7063 113.6236 110.8749 109.5931 106.6397 108.1417 107.7502 120.4181 120.0222 119.4889 123.8151 117.0895 119.0947 123.082 116.396 120.5219 123.6936 115.4843 120.8212 119.9269 120.552 119.5205 123.8473 110.2301 125.9226 119.9233 121.1849 118.8918 108.3154 111.7085 109.817 108.7031 108.5788 109.6486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 12 12 12 7 7 18 18 13 13 13 29 29 2 2 2 10 10 10 19 19 19 2 2 2 8 8 8 19 19 19 7 7 20 20 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 22 22 23 23 2 2 9 9 4 4 9 9 1 1 12 12 13 13 24 24 2 2 2 2 2 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 12 12 13 13 18 18 18 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 8 10 19 9 14 9 15 26 27 28 6 10 11 20 21 11 20 21 11 20 21 16 22 23 16 22 23 16 22 23 3 9 3 9 3 9 3 8 3 8 2 14 2 14 4 15 4 15 5 6 5 6 5 6 1 17 1 17 17 24 17 24 15 25 15 25 14 25 14 25 -54.3276 -176.0898 65.0374 23.2617 -157.0275 -90.0065 90.0982 166.2249 46.5325 -75.3492 -0.0061 179.9489 65.8587 -57.1098 -175.8952 -173.7138 63.3178 -55.4677 -52.3361 -175.3045 65.9101 -177.8216 -57.7355 61.086 61.7908 -178.1231 -59.3016 -59.8445 60.2415 179.063 145.1283 -37.9301 -89.7486 87.193 24.6717 -158.3868 178.6287 1.6749 -0.2155 -177.1693 1.7601 -177.9453 -179.4173 0.8774 -1.4298 178.4613 179.6924 -0.4165 -148.748 31.2058 88.7969 -91.2493 -26.8461 153.1078 -0.1436 179.5062 179.5814 -0.7688 179.7234 0.0036 -0.1747 -179.8946 179.8612 -0.0816 0.1839 -179.7588 0.2917 -179.7643 -179.9856 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 8347 LenP2D= 26614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.67D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00144 0.00355 0.00532 0.00986 0.01030 0.01730 0.01931 0.02011 0.02136 0.02185 0.02195 0.02233 0.02263 0.02956 0.03183 0.03663 0.03894 0.03987 0.04502 0.04615 0.05321 0.05418 0.06291 0.08107 0.09318 0.09488 0.10065 0.10879 0.10918 0.13020 0.14396 0.15185 0.15435 0.15957 0.16014 0.16115 0.16479 0.18449 0.20491 0.21495 0.22106 0.22428 0.23558 0.24030 0.24445 0.24668 0.24885 0.24944 0.25308 0.25709 0.26213 0.28407 0.29719 0.30114 0.31042 0.31962 0.33704 0.33860 0.33951 0.34028 0.34109 0.34320 0.34333 0.34542 0.35118 0.35152 0.35805 0.39123 0.40653 0.42381 0.44117 0.45749 0.47153 0.48918 0.50999 0.51189 0.52979 0.66620 0.87041 0.92379 RFO step: Lambda=-2.76033966D-08. 1 2 0.00071549 0.00000045 0.00000027 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.44714 3.59283 3.45065 2.40063 2.62086 2.78031 2.64257 1.88211 2.36329 2.88725 2.90431 2.08705 2.89326 2.09592 2.09054 2.82411 2.73035 2.72765 2.87115 2.09392 2.09050 2.66184 2.67904 2.66274 2.64848 2.06527 2.06648 2.08067 2.08059 2.09123 1.69283 2.14083 1.91230 1.89460 1.86371 1.85977 1.98803 1.93063 1.92125 2.00970 1.92160 1.92392 1.87842 1.85589 1.86802 2.09502 2.11529 2.05061 1.95843 1.93522 1.94383 1.87306 1.89710 1.85164 2.06056 2.11682 2.10369 2.14506 2.05115 2.08669 2.21429 1.96430 2.10452 2.09893 2.05897 2.12527 2.10305 2.06130 2.11845 2.13596 1.93036 2.21680 2.08392 2.09161 2.10666 1.82598 1.91795 1.93496 1.94519 1.92569 1.91290 -0.99722 3.13558 1.08254 0.34523 -2.82226 -0.45208 2.67619 -2.60284 1.59020 -0.52710 0.00537 -3.12424 1.05251 -1.07451 -3.13148 3.12615 0.99913 -1.05784 -0.98216 -3.10918 1.11703 -2.96090 -0.86664 1.19101 1.23112 -2.95780 -0.90015 -0.94877 1.14550 -3.08004 2.91629 -0.29432 -1.21675 1.85583 0.78016 -2.43044 2.59436 -0.47597 -0.31642 2.89643 0.35096 -2.76424 -3.01305 0.15493 -0.40142 2.75446 2.96532 -0.16198 -3.05108 0.10319 1.10204 -2.02688 -0.89342 2.26084 -0.02216 3.11538 3.09445 -0.05121 -3.06598 0.04585 0.06324 -3.10812 3.08550 -0.00850 -0.05212 3.13707 0.04598 3.13956 -3.06485 0.02873 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00011 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00008 0.00020 -0.00001 -0.00003 0.00014 -0.00004 -0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00015 -0.00004 0.00003 -0.00009 0.00002 0.00001 -0.00002 -0.00005 0.00010 -0.00004 0.00008 -0.00008 -0.00001 0.00009 -0.00007 -0.00002 -0.00002 0.00001 0.00001 -0.00008 0.00005 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00002 0.00004 0.00008 0.00010 -0.00014 -0.00013 -0.00013 -0.00016 0.00005 -0.00001 0.00047 0.00028 -0.00046 -0.00051 -0.00035 -0.00015 -0.00019 0.00020 0.00030 0.00033 0.00032 0.00042 0.00045 0.00026 0.00037 0.00040 0.00054 0.00067 0.00070 0.00052 0.00065 0.00068 0.00056 0.00069 0.00072 -0.00007 -0.00013 -0.00016 -0.00022 -0.00027 -0.00033 -0.00001 0.00004 -0.00010 -0.00005 -0.00002 0.00004 0.00007 0.00013 -0.00014 0.00006 -0.00023 -0.00003 -0.00070 -0.00074 -0.00085 -0.00088 -0.00084 -0.00087 -0.00009 -0.00008 -0.00015 -0.00013 0.00011 0.00018 -0.00007 0.00001 0.00004 0.00011 0.00003 0.00010 0.00007 0.00000 0.00000 -0.00007 0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00010 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 -0.00004 -0.00004 0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00009 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00011 -0.00011 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00000 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00015 0.00025 0.00052 0.00046 -0.00048 -0.00047 -0.00051 0.00001 -0.00004 -0.00017 -0.00023 -0.00018 -0.00017 -0.00023 -0.00018 -0.00016 -0.00022 -0.00017 0.00017 0.00020 0.00023 0.00018 0.00021 0.00024 0.00013 0.00016 0.00020 0.00038 0.00023 0.00040 0.00025 0.00041 0.00026 -0.00028 -0.00012 -0.00037 -0.00022 -0.00009 -0.00020 0.00000 -0.00011 0.00003 0.00010 -0.00006 0.00000 -0.00025 -0.00030 -0.00031 -0.00036 -0.00032 -0.00037 0.00001 0.00002 0.00012 0.00012 0.00015 0.00004 0.00010 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00009 -0.00008 0.00002 0.00003 0.00000 0.00007 0.00007 0.00005 -0.00001 -0.00013 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00002 0.00000 -0.00010 -0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00008 0.00029 -0.00003 -0.00005 0.00014 -0.00006 -0.00004 0.00005 -0.00004 0.00001 -0.00005 0.00011 -0.00001 0.00002 -0.00009 0.00003 0.00001 0.00000 -0.00008 0.00016 -0.00006 0.00009 -0.00009 0.00000 0.00009 -0.00010 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00006 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00004 0.00006 -0.00013 -0.00014 -0.00014 -0.00014 0.00020 0.00025 0.00099 0.00074 -0.00094 -0.00099 -0.00086 -0.00014 -0.00022 0.00003 0.00007 0.00015 0.00015 0.00019 0.00027 0.00010 0.00015 0.00022 0.00071 0.00087 0.00093 0.00069 0.00086 0.00092 0.00069 0.00086 0.00092 0.00031 0.00009 0.00024 0.00003 0.00014 -0.00007 -0.00029 -0.00008 -0.00048 -0.00027 -0.00011 -0.00016 0.00007 0.00002 -0.00011 0.00015 -0.00030 -0.00003 -0.00095 -0.00104 -0.00116 -0.00124 -0.00115 -0.00124 -0.00008 -0.00006 -0.00003 -0.00001 0.00026 0.00022 0.00003 -0.00001 0.00003 0.00008 0.00001 0.00006 -0.00002 -0.00008 0.00002 -0.00004 3.44714 3.59290 3.45073 2.40068 2.62085 2.78018 2.64259 1.88211 2.36329 2.88722 2.90432 2.08704 2.89320 2.09594 2.09055 2.82401 2.73031 2.72763 2.87116 2.09389 2.09051 2.66180 2.67903 2.66275 2.64849 2.06526 2.06647 2.08064 2.08061 2.09124 1.69275 2.14112 1.91226 1.89455 1.86385 1.85971 1.98799 1.93068 1.92121 2.00970 1.92155 1.92403 1.87842 1.85591 1.86793 2.09504 2.11530 2.05061 1.95835 1.93538 1.94377 1.87315 1.89700 1.85164 2.06065 2.11672 2.10369 2.14503 2.05117 2.08669 2.21433 1.96425 2.10453 2.09895 2.05895 2.12528 2.10303 2.06131 2.11845 2.13594 1.93038 2.21680 2.08392 2.09160 2.10667 1.82595 1.91797 1.93500 1.94523 1.92575 1.91277 -0.99735 3.13544 1.08240 0.34542 -2.82201 -0.45109 2.67694 -2.60378 1.58922 -0.52796 0.00523 -3.12446 1.05254 -1.07443 -3.13133 3.12630 0.99932 -1.05757 -0.98206 -3.10904 1.11725 -2.96020 -0.86577 1.19194 1.23181 -2.95694 -0.89924 -0.94808 1.14635 -3.07913 2.91659 -0.29422 -1.21651 1.85586 0.78030 -2.43051 2.59407 -0.47605 -0.31690 2.89617 0.35085 -2.76440 -3.01298 0.15495 -0.40154 2.75461 2.96503 -0.16201 -3.05203 0.10215 1.10089 -2.02812 -0.89458 2.25960 -0.02223 3.11532 3.09442 -0.05121 -3.06571 0.04607 0.06327 -3.10813 3.08553 -0.00841 -0.05211 3.13713 0.04596 3.13949 -3.06483 0.02870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004087 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.891446e-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 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 14 15 15 17 18 18 18 14 7 12 11 13 18 16 29 16 8 10 19 11 20 21 11 12 13 16 22 23 14 15 17 17 24 25 26 27 28 1.8241 1.9012 1.826 1.2704 1.3869 1.4713 1.3984 0.996 1.2506 1.5279 1.5369 1.1044 1.531 1.1091 1.1063 1.4945 1.4448 1.4434 1.5193 1.1081 1.1062 1.4086 1.4177 1.4091 1.4015 1.0929 1.0935 1.101 1.101 1.1066 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 16 2 2 2 8 8 10 7 7 7 11 11 20 11 11 12 7 7 7 16 16 22 3 3 8 2 2 9 4 4 9 1 1 12 13 13 17 5 5 6 14 14 15 4 4 4 26 26 27 2 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 18 29 8 10 19 10 19 19 11 20 21 20 21 21 12 13 13 16 22 23 22 23 23 8 9 9 9 14 14 9 15 15 12 17 17 17 24 24 6 10 10 15 25 25 26 27 28 27 28 28 96.992 122.6605 109.5666 108.5527 106.7826 106.5568 113.9059 110.6172 110.0796 115.1471 110.0998 110.2324 107.6257 106.3347 107.0298 120.0355 121.1973 117.4913 112.21 110.8799 111.3735 107.3185 108.6956 106.091 118.0615 121.2846 120.5325 122.9027 117.5223 119.5586 126.8696 112.5462 120.5799 120.26 117.9705 121.7691 120.4958 118.1036 121.378 122.3815 110.6013 127.0131 119.4 119.8402 120.7027 104.621 109.8905 110.8652 111.4512 110.3341 109.6013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 7 7 18 18 13 13 13 29 29 2 2 2 10 10 10 19 19 19 2 2 2 8 8 8 19 19 19 7 7 20 20 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 22 22 23 23 2 2 9 9 4 4 9 9 1 1 12 12 13 13 24 2 2 2 2 2 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 12 12 13 13 18 18 18 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 8 10 19 9 14 9 15 26 27 28 6 10 11 20 21 11 20 21 11 20 21 16 22 23 16 22 23 16 22 23 3 9 3 9 3 9 3 8 3 8 2 14 2 14 4 15 4 15 5 6 5 6 5 6 1 17 1 17 17 24 17 24 15 25 15 25 14 25 14 -57.1364 179.6554 62.0248 19.78 -161.7034 -25.9024 153.3345 -149.1318 91.1119 -30.2004 0.3076 -179.0058 60.3046 -61.5648 -179.4206 179.1152 57.2458 -60.61 -56.2738 -178.1431 64.0011 -169.6473 -49.6546 68.2397 70.5379 -169.4694 -51.5751 -54.3605 65.6321 -176.4735 167.0909 -16.8632 -69.7145 106.3314 44.7001 -139.254 148.6458 -27.2711 -18.1298 165.9534 20.1086 -158.3791 -172.6353 8.877 -22.9998 157.8188 169.9006 -9.2809 -174.8138 5.9124 63.1423 -116.1315 -51.1893 129.5368 -1.2695 178.4979 177.2988 -2.9339 -175.6675 2.6267 3.6235 -178.0823 176.7862 -0.4869 -2.9862 179.7406 2.6347 179.8838 -175.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.64399999999983 AuxInfo=1/0/N:18,17,15,8,10,7,14,11,13,16,9,12,1,3,5,6,4,2/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:29ClSO1OOO1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s7;;s7;s3s8s9;s2s9;s4s9;s1s12;s13;s5s6s10;s14s15;s4;s7;s8;s8;s10;s10;s15;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.184200 0.000000 6.387320 4.433917 0.000000 5.878236 5.251617 2.503281 0.000000 8.160895 5.034680 6.014312 8.240826 0.000000 7.622632 4.683194 4.819061 6.901407 2.276465 0.000000 4.847888 1.818137 3.603264 5.147704 3.646793 2.930733 0.000000 5.562986 2.724542 2.384478 4.361186 3.973018 3.288380 1.520793 0.000000 4.056288 2.817083 2.358993 2.434631 6.420455 5.367105 2.977296 2.593981 0.000000 5.825113 2.728855 4.816945 6.615874 2.349240 2.431771 1.524887 2.514556 4.475233 0.000000 5.312162 3.204626 1.229634 2.849042 5.427123 4.366352 2.531838 1.513155 1.489849 3.874151 0.000000 2.775739 1.783731 3.636872 3.697652 6.336606 5.528843 2.740199 2.991942 1.403085 4.122418 2.536738 0.000000 4.517516 4.105607 2.765147 1.365095 7.746329 6.536102 4.347463 3.859190 1.404098 5.858048 2.478087 2.427487 0.000000 1.739048 2.726538 4.778368 4.145051 7.614946 6.808189 4.032348 4.394955 2.419885 5.326455 3.807425 1.404049 2.781690 0.000000 3.968004 4.589058 4.159228 2.345346 8.811596 7.638337 5.251108 5.022194 2.429995 6.749676 3.771409 2.807684 1.394483 2.410958 0.000000 7.208608 4.123169 5.042511 7.142149 1.357371 1.221700 2.535381 3.040640 5.321728 1.504659 4.394194 5.274448 6.622637 6.555344 7.671242 0.000000 2.656530 4.043712 4.988911 3.627098 8.754593 7.757228 5.124463 5.237655 2.801145 6.526333 4.289500 2.433861 2.410712 1.394818 1.390192 7.642984 0.000000 6.646589 5.958516 2.947204 1.424935 8.514776 6.861645 5.580061 4.912711 3.272474 7.015193 3.470847 4.499475 2.378169 4.956967 3.177795 7.333973 4.422607 0.000000 4.976097 2.396373 3.675393 5.025025 4.083872 2.757676 1.097230 2.156694 3.057740 2.154654 2.727158 2.929963 4.276845 4.105522 5.145754 2.784332 5.076705 5.194385 0.000000 5.725359 2.913546 2.890123 4.799002 4.087102 3.984677 2.186416 1.097091 3.057721 2.820554 2.130018 3.326279 4.284624 4.662190 5.385614 3.468659 5.539598 5.575132 3.085018 0.000000 6.599064 3.706158 2.479765 4.807118 3.536371 2.662486 2.155874 1.096450 3.439702 2.722043 2.099389 4.007037 4.561960 5.406222 5.824905 2.654287 6.175633 5.138900 2.528927 1.762007 0.000000 5.690135 2.903096 5.705840 7.292699 2.811899 2.925470 2.172851 3.471943 5.055269 1.097140 4.693842 4.460212 6.417317 5.481449 7.153272 2.100749 6.753809 7.640008 2.504197 3.813751 3.744875 0.000000 6.007538 2.914812 5.129459 6.973803 2.388185 3.237535 2.157590 2.750058 4.806098 1.098429 4.192169 4.407663 6.204569 5.590440 7.084659 2.121268 6.824395 7.550018 3.063105 2.606729 3.044447 1.773434 0.000000 4.800996 5.675449 4.812557 2.569890 9.820232 8.565842 6.292346 5.982608 3.417459 7.801913 4.637703 3.894516 2.160241 3.393344 1.086851 8.667785 2.145427 3.231279 6.136336 6.342194 6.718050 8.216883 8.146105 0.000000 2.780622 4.893372 6.047629 4.483466 9.734685 8.756365 6.109398 6.303766 3.888258 7.463726 5.376180 3.424782 3.389073 2.167494 2.138975 8.628116 1.087220 5.207691 6.037601 6.575882 7.253267 7.601785 7.749003 2.451028 0.000000 7.675914 6.794519 3.159390 2.050700 8.877964 7.224490 6.244625 5.389285 4.098511 7.605103 3.994122 5.415789 3.272559 5.963541 4.132394 7.764404 5.431818 1.093463 5.899905 5.998653 5.443319 8.315975 8.105309 4.076659 6.207362 0.000000 6.479641 5.481934 2.698637 2.093688 7.727045 5.938734 4.891451 4.373327 3.073608 6.272944 3.089881 4.226374 2.608828 4.851371 3.542566 6.498421 4.574143 1.094938 4.364420 5.195177 4.508510 6.852941 6.917576 3.842161 5.434263 1.778312 0.000000 6.698360 6.492991 3.993661 2.070278 9.395424 7.680072 6.303254 5.805649 3.877556 7.772643 4.369008 4.921523 2.781385 5.095105 3.100368 8.166501 4.327822 1.094571 5.836299 6.482927 6.106550 8.297926 8.348928 2.866611 4.927299 1.776630 1.789681 0.000000 9.051323 5.921739 6.419764 8.736339 0.981001 2.405859 4.412533 4.602760 7.087085 3.228797 5.985112 7.125920 8.359845 8.432574 9.486893 1.948784 9.519527 8.901457 4.717611 4.775577 3.970278 3.664638 3.350621 10.463026 10.519932 9.174789 8.082266 9.806689 0.000000 0.4697256 0.2429528 0.1683977 -18.75321 -10.05543 -9.99413 -9.97727 -9.97378 -9.96587 -9.95751 -9.93979 -9.93605 -9.93405 -9.93140 -9.91746 -9.91465 -9.19810 -7.71217 -7.02360 -7.00994 -7.00943 -5.73517 -5.72988 -5.72121 -1.05513 -0.98815 -0.96978 -0.96880 -0.84926 -0.80686 -0.78381 -0.73834 -0.70500 -0.69613 -0.67663 -0.63094 -0.61314 -0.59473 -0.55892 -0.53302 -0.50933 -0.48783 -0.47636 -0.47103 -0.45635 -0.43847 -0.43624 -0.42915 -0.42005 -0.40803 -0.40096 -0.39433 -0.39019 -0.37967 -0.37439 -0.36943 -0.35668 -0.35202 -0.34910 -0.33597 -0.32925 -0.31326 -0.30653 -0.29791 -0.28725 -0.28039 -0.26780 -0.25182 -0.23435 -0.22907 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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 0.74382 1.22403 0.97461 1.00947 1.09085 0.92070 1.80363 1.78268 1.80228 0.22677 0.22845 0.22755 0.94002 0.67348 0.91554 0.93432 0.52965 0.95708 0.74104 1.22734 0.97798 1.00673 1.07997 0.85875 1.78912 1.79782 1.80983 0.21204 0.21085 0.20899 0.58525 0.69560 0.84773 0.27920 0.51264 0.86035 1.13248 0.85915 0.97494 0.86018 1.34778 1.08073 0.96246 0.40855 0.19676 0.34135 1.13215 0.85959 0.93129 0.88883 1.37716 1.00657 1.10427 0.45638 0.16852 0.32129 1.13230 0.85942 0.95401 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AuxInfo=1/0/N:18,17,15,8,10,7,14,11,13,16,9,12,1,3,5,6,4,2/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:29ClSO1OOO1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s7;;s7;s3s8s9;s2s9;s4s9;s1s12;s13;s5s6s10;s14s15;s4;s7;s8;s8;s10;s10;s15;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.172100 0.000000 6.368979 4.453704 0.000000 6.006435 5.391427 2.954175 0.000000 8.198159 5.158626 6.613632 8.587183 0.000000 7.708737 4.730970 5.051792 6.730361 2.322214 0.000000 4.941726 1.901244 3.729448 5.195919 3.764024 2.887148 0.000000 5.618237 2.792419 2.405793 4.555692 4.388061 3.234413 1.527865 0.000000 4.154897 2.878917 2.412250 2.531631 6.655328 5.237727 2.967005 2.627228 0.000000 5.865528 2.768427 4.965187 6.703406 2.399808 2.481961 1.536897 2.568958 4.491260 0.000000 5.325091 3.231396 1.270360 3.091018 5.859131 4.400622 2.581970 1.531050 1.494455 3.954277 0.000000 2.810916 1.826007 3.652605 3.785784 6.522941 5.509920 2.791818 3.056815 1.444839 4.168289 2.546080 0.000000 4.636504 4.184790 2.928446 1.386901 7.989395 6.377923 4.352228 3.942420 1.443411 5.887909 2.559599 2.469085 0.000000 1.824148 2.774075 4.756956 4.187811 7.770149 6.831781 4.114975 4.457587 2.465689 5.394251 3.802828 1.408582 2.813240 0.000000 4.090542 4.661890 4.250403 2.332620 9.027884 7.551385 5.294529 5.108954 2.485024 6.801128 3.827481 2.839482 1.417687 2.426642 0.000000 7.244969 4.172048 5.373996 7.206625 1.398389 1.250600 2.536889 3.174149 5.338890 1.519349 4.571174 5.321509 6.635920 6.613457 7.705865 0.000000 2.779216 4.111127 5.004764 3.641881 8.941123 7.758270 5.208314 5.319182 2.864503 6.602444 4.313736 2.461610 2.447589 1.409062 1.401514 7.706258 0.000000 6.980664 5.775333 2.771839 1.471275 8.034695 5.972007 5.077467 4.342857 3.094868 6.468143 3.090839 4.471529 2.508090 5.187190 3.683740 6.661482 4.890998 0.000000 5.086938 2.455850 3.959837 4.898135 4.072970 2.739459 1.104419 2.177719 2.960116 2.178829 2.826630 2.924134 4.157094 4.153148 5.097309 2.748860 5.110231 4.663374 0.000000 5.777162 2.977537 2.761536 5.220682 4.545302 3.886553 2.174675 1.109115 3.230480 2.808131 2.145371 3.467661 4.544613 4.784869 5.612835 3.567877 5.709943 5.146973 3.096115 0.000000 6.666746 3.794083 2.577682 4.892020 4.071235 2.614602 2.174226 1.106269 3.409098 2.835048 2.126188 4.049851 4.558778 5.451869 5.847295 2.869850 6.220989 4.341850 2.547985 1.781195 0.000000 5.643313 2.845954 5.873075 7.304826 2.657568 3.133269 2.191743 3.517628 5.021273 1.108053 4.762237 4.430591 6.382673 5.474918 7.133051 2.130379 6.757529 7.161802 2.569496 3.770623 3.878242 0.000000 6.106920 3.029773 5.141810 7.191688 2.586500 3.213653 2.196605 2.788056 4.904224 1.106244 4.238755 4.538600 6.342031 5.740006 7.237803 2.147022 6.987207 7.033064 3.106310 2.572153 3.115823 1.769474 0.000000 4.956912 5.753041 4.909907 2.485100 10.022138 8.435326 6.320610 6.060474 3.461241 7.840435 4.690620 3.931342 2.159625 3.427741 1.092894 8.677421 2.180303 3.889063 6.059717 6.578952 6.717816 8.185030 8.295670 0.000000 2.885841 4.943181 6.056498 4.505268 9.891222 8.779291 6.198305 6.382059 3.957685 7.536630 5.399808 3.444943 3.442687 2.171330 2.173728 8.688667 1.093532 5.818723 6.091566 6.727934 7.303258 7.599276 7.904057 2.529057 0.000000 7.791935 6.793300 3.802553 2.048112 8.932420 6.778749 6.096341 5.415215 4.104112 7.464054 4.191785 5.428839 3.297296 6.003871 4.231067 7.565256 5.526977 1.101041 5.587007 6.235322 5.338984 8.125773 8.076686 4.172562 6.347974 0.000000 7.441223 5.931844 2.146365 2.116387 7.831780 5.825972 5.085568 4.064618 3.347060 6.387992 2.871760 4.787498 3.035226 5.656457 4.319639 6.510909 5.481727 1.101001 4.857610 4.735452 3.928743 7.211491 6.824010 4.591936 6.454422 1.819657 0.000000 6.681241 5.238149 2.949708 2.132857 7.204599 5.090639 4.369721 3.874881 2.892113 5.706671 2.887559 4.137000 2.679170 4.978390 3.894166 5.821695 4.905409 1.106630 3.793225 4.831528 3.823625 6.337715 6.391977 4.286546 5.876674 1.812105 1.803971 0.000000 9.075778 6.031612 7.063119 9.031585 0.995971 2.404594 4.497611 4.994617 7.285055 3.272533 6.414394 7.283446 8.557802 8.559382 9.661121 1.969854 9.671709 8.334694 4.666022 5.224586 4.485865 3.557571 3.520888 10.615971 10.644633 9.164558 8.103589 7.484749 0.000000 0.4416460 0.2417930 0.1666759 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 8331 LenP2D= 26480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1621.34524804171 -1620.67922639013 0.666021651582 -1621.32568305523 -0.646456665105 -1621.66288321579 -0.337200160563 -1621.72547879607 -0.062595580272 -1621.73901367082 -0.013534874751 -1621.74223735614 -0.003223685320 -1621.74293463609 -0.000697279957 -1621.74299402602 -0.000059389924 -1621.74299900448 -0.000004978466 -1621.74300021710 -0.000001212613 -1621.74324150249 -0.000241285389 -1621.74324174034 -0.000000237859 -1621.74324139801 0.000000342337 -1621.74324189445 -0.000000496445 -1621.74324190517 -0.000000010721 -1621.74324190566 -0.000000000485 -1621.74324190576 -0.000000000097 -1621.74324190575 0.000000000005 -1621.74324191 19 1.617211238323e+03 -6.968627196811e+03 2.157860098399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41054850e-01 -3.40326813e-01 -4.52535419e-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 17 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008481016 -0.037248606 -0.002149142 -0.002217611 -0.033549459 0.005683623 -0.007124196 0.050639523 0.003987247 0.011787289 0.011413790 0.023891653 -0.018850616 -0.010335229 0.019370319 0.003935392 0.032586116 -0.031626629 -0.012417915 0.019328682 -0.003496274 -0.003352208 0.006849577 -0.004199127 -0.016917683 0.010920994 -0.000801002 0.001294642 -0.008047932 0.007569470 0.000234015 -0.033101443 0.001460905 0.004508889 -0.013390441 -0.002097469 0.015414839 -0.004769615 -0.006994411 0.009269275 0.019538042 0.001863358 0.010263070 -0.002521845 -0.000176780 0.016795265 -0.020314183 0.011952681 0.008104578 0.000649821 0.000495723 -0.002154040 0.012249800 -0.012503199 0.000478308 0.002450835 -0.004850136 -0.001060428 -0.006019473 0.006391376 -0.002996217 0.004778756 -0.000502232 -0.000310422 -0.007208378 -0.002878373 -0.001731530 -0.003683200 0.002819556 0.002814066 0.004806218 0.000317712 0.001493227 -0.005593950 -0.001095017 -0.000851813 0.003633688 0.003694133 -0.006556923 -0.000619594 -0.004294709 0.007087185 -0.001771095 -0.007735751 -0.008457422 0.008328602 -0.004097506 0.050639523 0.012784032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1621.77105922762 -1621.77107852854 -0.000019300922 -1621.77107823961 0.000000288931 -1621.77107866652 -0.000000426906 -1621.77107870994 -0.000000043423 -1621.77107871974 -0.000000009800 -1621.77107871998 -0.000000000239 -1621.77107872009 -0.000000000113 -1621.77107872008 0.000000000015 -1621.77107872 9 1.615875162966e+03 -6.919259997184e+03 2.133972265078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711954 -88.111487 -18.831174 -18.806657 -18.789906 -18.759522 -10.062376 -10.002278 -9.993248 -9.975965 -9.971762 -9.963833 -9.948616 -9.946607 -9.944658 -9.937227 -9.922705 -9.922387 -9.190888 -7.712735 -7.016737 -7.002747 -7.002656 -5.735791 -5.731124 -5.721998 -1.038844 -0.983519 -0.959149 -0.955020 -0.829869 -0.789914 -0.771389 -0.732979 -0.700872 -0.691905 -0.677686 -0.633681 -0.604197 -0.589366 -0.551941 -0.531942 -0.509532 -0.484035 -0.473661 -0.469154 -0.455539 -0.438276 -0.433223 -0.425309 -0.415556 -0.408396 -0.398274 -0.397010 -0.381738 -0.376089 -0.367893 -0.363649 -0.357374 -0.355557 -0.344149 -0.335827 -0.325543 -0.318098 -0.306239 -0.296706 -0.284351 -0.279347 -0.270000 -0.259725 -0.255994 -0.221651 -0.211063 -0.199686 -0.103791 -0.073470 -0.052873 -0.042987 -0.023720 -0.011706 0.016856 0.025818 0.041987 0.074783 0.081033 0.091938 0.102924 0.106489 0.120989 0.127157 0.142617 0.143404 0.147714 0.153776 0.163537 0.167665 0.175780 0.185143 0.186994 0.200730 0.205704 0.216223 0.223737 0.227941 0.235849 0.242366 0.253868 0.267682 0.271462 0.276348 0.286706 0.298716 0.312285 0.317002 0.332227 0.338927 0.339556 0.343225 0.352555 0.358867 0.365444 0.376201 0.380725 0.388433 0.391060 0.395139 0.404479 0.411687 0.426291 0.430789 0.444834 0.453383 0.465753 0.467167 0.483326 0.500220 0.505788 0.524390 0.540941 0.550265 0.572378 0.582726 0.591027 0.594964 0.611766 0.616949 0.633133 0.646359 0.664002 0.692226 0.701069 0.722428 0.732512 0.747423 0.753985 0.769569 0.783022 0.805240 0.823317 0.837720 0.851413 0.861256 0.871338 0.875493 0.892745 0.899128 0.921095 0.949278 0.957385 0.976718 0.991738 0.997683 1.025867 1.038123 1.062578 1.084445 1.097406 1.103444 1.128742 1.147089 1.168941 1.174107 1.199433 1.212324 1.253240 1.353752 1.381170 1.409214 1.553799 1.679463 1.694480 1.753179 5.116572 5.152840 5.286509 5.871498 5.904675 5.920470 7.490784 8.846338 22.273230 22.375512 22.493495 22.520012 22.533887 22.546304 22.570095 22.625315 22.645184 22.668068 22.681944 22.764445 41.435529 41.509338 41.535688 41.559488 191.758124 217.746894 137.016858 121.095872 29.115933 29.116288 29.117106 29.116661 15.957952 15.956132 15.956440 15.955117 15.954400 15.957966 15.958064 15.955178 15.953814 15.954562 15.953705 15.954553 21.398255 18.392499 20.479136 20.497900 20.497504 17.452461 17.460021 17.472723 2.512106 2.531821 2.852585 2.629000 1.813063 1.768852 2.168330 1.658131 2.054986 1.636439 1.920491 1.847813 1.798828 1.574012 1.774970 1.757975 1.601339 1.466379 1.562324 1.354440 1.481904 1.963963 1.653934 1.488115 1.383689 1.513868 1.549643 1.364094 1.521108 1.673622 1.234919 1.789839 1.788913 2.123740 1.708132 1.656465 1.600277 1.642375 1.899418 2.355382 2.105000 2.045368 2.162983 1.776494 2.364540 1.885534 2.356473 1.866805 1.869282 2.264297 1.717948 2.345134 1.884458 2.270409 2.098001 2.014308 2.144523 1.292054 1.913096 1.348600 1.359362 1.147028 1.356939 1.845045 2.027748 1.730689 1.844569 1.438342 1.516948 1.441256 1.247762 1.387487 1.491288 1.596539 1.598523 1.848957 1.639891 1.331389 1.642064 1.327441 1.648150 1.386294 1.525526 1.627004 1.596669 1.681354 1.708359 1.689281 1.923328 1.695624 1.581697 1.762483 1.761438 1.639878 2.098737 1.899844 2.127617 2.078596 2.306749 2.327291 2.075872 1.971247 2.254302 2.248135 1.846570 2.058148 3.103479 2.084757 2.479462 2.519889 2.165640 2.474031 2.318694 2.396604 2.470372 2.368133 2.854078 2.588943 2.391264 2.464695 2.488266 2.614203 2.824879 2.930861 2.570674 2.563539 2.565453 2.475545 2.691899 2.496182 2.571236 2.602307 2.719356 2.801225 2.788597 2.686152 2.862595 2.866583 2.810279 2.928927 2.951978 2.936549 2.901500 3.012066 3.031305 2.878581 2.877583 2.723273 2.835357 3.000228 2.658780 2.920785 2.888419 2.802963 2.869675 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-1.27204 0.61017 0.57011 -0.00017 0.03709 0.13499 -0.10894 0.24147 0.09545 -0.15214 0.10696 0.11867 -0.21354 -0.05472 0.12314 -0.03195 0.19087 0.08298 0.22675 0.16342 -0.14313 -0.10785 0.20767 -0.42625 -0.26608 -0.05319 0.17398 0.30553 0.18647 0.01898 -0.00752 0.03415 0.02615 0.00033 -0.00448 0.00924 -0.01906 -0.00920 -0.01175 0.02284 -0.01850 0.03283 0.03501 -0.01048 -0.00208 -0.05638 0.00391 0.00257 -0.00279 0.00315 -0.00341 -0.00001 -0.00080 0.00094 -0.00461 -0.00204 1 Cl 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97482 1.00985 1.09087 0.92531 1.80302 1.78170 1.80266 0.22713 0.22900 0.22779 0.92839 0.65489 0.91711 0.94801 0.56703 0.97768 0.74108 1.22728 0.97880 1.00644 1.08517 0.86935 1.78851 1.79657 1.80946 0.21236 0.21135 0.20927 0.57333 0.67483 0.83960 0.31648 0.53087 0.87012 1.13254 0.85914 0.97366 0.88023 1.32206 1.04019 1.00489 0.43018 0.24639 0.34069 1.13229 0.85942 0.94280 0.89497 1.18748 0.99856 1.25109 0.36706 0.17939 0.43671 1.13237 0.85936 0.95515 0.89038 1.00185 1.20076 1.24147 0.22108 0.42313 0.48143 1.13255 0.85915 0.97769 0.85547 1.28990 1.05532 1.02833 0.44803 0.25304 0.33249 1.17438 0.81408 0.71305 0.73949 0.84234 0.81402 0.93585 0.08335 0.08082 0.26217 1.17424 0.81410 0.72397 0.62939 0.88031 0.90368 0.90874 0.12607 0.12328 0.16953 1.17428 0.81389 0.73903 0.46935 0.89236 0.88296 0.84767 -0.09446 -0.22721 0.22966 1.17422 0.81415 0.72346 0.66508 0.85552 0.90296 0.93810 0.04621 0.16314 0.19293 1.17463 0.81378 0.78738 0.37614 0.91198 0.81886 0.72806 0.06547 0.07661 0.14436 1.17440 0.81379 0.73229 0.73002 0.86296 0.90845 0.80049 -0.00757 -0.02031 0.25974 1.17448 0.81385 0.77489 0.33566 0.93784 0.77615 0.80111 -0.00500 -0.01346 0.17710 1.17440 0.81390 0.73422 0.71593 0.93811 0.74844 0.87023 -0.00631 -0.04504 0.24904 1.17433 0.81407 0.75027 0.55339 0.93015 0.90864 0.79372 0.16061 0.04499 0.24482 1.17470 0.81397 0.81041 0.23928 0.81509 0.84635 0.75368 0.07388 0.12396 0.16168 1.17440 0.81404 0.75652 0.52575 0.91820 0.93534 0.75669 0.05646 0.05319 0.21583 1.17437 0.81429 0.75113 0.69646 0.85860 0.82695 0.94372 0.14143 0.13295 0.18261 0.50882 0.18450 0.50350 0.24044 0.50302 0.21022 0.50221 0.21832 0.50294 0.22874 0.50928 0.22405 0.51063 0.22761 0.51357 0.25262 0.50518 0.21118 0.51176 0.27207 0.47127 0.14523 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 Cl S O O O O C C C C C C C C C C C C H H H H H H H H H H H -0.033122 0.259124 -0.229957 -0.249771 -0.406990 -0.231974 -0.459565 -0.453314 0.272480 -0.475781 0.102734 -0.254272 0.227404 -0.192925 -0.374998 0.186995 -0.206434 -0.522494 0.306684 0.256063 0.286761 0.279473 0.268322 0.266674 0.261760 0.233810 0.283640 0.216171 0.383502 0.00000 -8.80470594e-01 4.24072504e-02 -7.39421602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2379 0.1078 -1.8794 2.9244 -98.4748 -126.9317 -121.4716 -1.0503 -3.9567 -4.5219 17.1512 -11.3056 -5.8456 -1.0503 -3.9567 -4.5219 -114.9654 148.4460 -7.3016 -10.7642 39.6644 -26.6209 -22.9887 37.0677 -22.7489 -14.3201 -3905.9701 -2687.2629 -387.7098 -109.0129 72.8553 246.3593 16.5893 -54.9049 66.0774 -1273.8199 -876.3112 -535.9918 34.0290 -58.3690 81.0315 0 -1621.7710787 7.233E-9 1.694E-5 12.7515117,-8.4054571,-4.3460546,-0.7808654,-2.9417293,-3.3618921 C01 [X(C12H11Cl1O4S1)] -0.8804706 0.0424073 -0.7394216 @ 0.000005304 -0.000002987 0.000003467 0.000008615 -0.000014440 0.000006639 0.000023404 0.000023561 0.000006508 -0.000061332 0.000026285 -0.000047349 -0.000008431 -0.000007749 0.000001183 -0.000004284 -0.000011471 0.000007232 0.000005856 0.000021540 -0.000003101 0.000017472 -0.000010975 -0.000000689 -0.000014553 -0.000023338 0.000033782 -0.000004696 -0.000014464 -0.000004284 -0.000022654 -0.000026255 -0.000057031 0.000016236 0.000027085 -0.000001645 0.000012448 -0.000007469 0.000028786 -0.000000688 0.000025710 -0.000003995 -0.000001568 0.000030684 -0.000004728 0.000013096 0.000005050 -0.000003942 -0.000000089 -0.000017848 0.000002214 0.000054838 -0.000028295 0.000012539 -0.000006393 -0.000006377 0.000006680 -0.000005461 -0.000001521 -0.000002878 0.000000287 0.000003180 0.000007417 -0.000001802 -0.000002287 0.000010161 0.000001931 0.000007407 -0.000000468 -0.000003432 0.000000905 0.000000872 -0.000002064 0.000003114 -0.000001265 -0.000004349 -0.000001268 0.000000104 -0.000011396 -0.000001100 0.000001979 -0.000008110 0.000006064 -0.000000470 0.000001814 -0.000002741 0.000002282 275.64399999999983 AuxInfo=1/0/N:18,17,15,8,10,7,14,11,13,16,9,12,1,3,5,6,4,2/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:29ClSO1OOO1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s7;;s7;s3s8s9;s2s9;s4s9;s1s12;s13;s5s6s10;s14s15;s4;s7;s8;s8;s10;s10;s15;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000101055 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11ClO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.64399999999983 0 1 AuxInfo=1/0/N:18,17,15,8,10,7,14,11,13,16,9,12,1,3,5,6,4,2/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:29ClSO1OOO1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s7;;s7;s3s8s9;s2s9;s4s9;s1s12;s13;s5s6s10;s14s15;s4;s7;s8;s8;s10;s10;s15;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11093.inp" -scrdir="/scratch/" chk=000101055-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 000101055 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 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000039 0.011885 0.003433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.246213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.6415128517 218 500 218 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.64399999999983 AuxInfo=1/0/N:18,17,15,8,10,7,14,11,13,16,9,12,1,3,5,6,4,2/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:29ClSO1OOO1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s7;;s7;s3s8s9;s2s9;s4s9;s1s12;s13;s5s6s10;s14s15;s4;s7;s8;s8;s10;s10;s15;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.172100 0.000000 6.368979 4.453704 0.000000 6.006434 5.391427 2.954175 0.000000 8.198159 5.158626 6.613632 8.587184 0.000000 7.708737 4.730971 5.051792 6.730361 2.322215 0.000000 4.941726 1.901244 3.729448 5.195919 3.764025 2.887147 0.000000 5.618237 2.792419 2.405793 4.555692 4.388062 3.234414 1.527865 0.000000 4.154897 2.878917 2.412250 2.531631 6.655329 5.237728 2.967006 2.627228 0.000000 5.865528 2.768427 4.965186 6.703406 2.399809 2.481961 1.536896 2.568958 4.491260 0.000000 5.325091 3.231396 1.270360 3.091018 5.859132 4.400622 2.581971 1.531049 1.494455 3.954277 0.000000 2.810916 1.826008 3.652604 3.785783 6.522941 5.509920 2.791819 3.056815 1.444838 4.168289 2.546079 0.000000 4.636504 4.184790 2.928446 1.386901 7.989396 6.377923 4.352229 3.942420 1.443411 5.887909 2.559599 2.469085 0.000000 1.824148 2.774075 4.756955 4.187810 7.770149 6.831781 4.114975 4.457587 2.465688 5.394251 3.802828 1.408582 2.813239 0.000000 4.090542 4.661890 4.250402 2.332620 9.027884 7.551384 5.294529 5.108954 2.485023 6.801127 3.827481 2.839481 1.417687 2.426641 0.000000 7.244969 4.172048 5.373996 7.206625 1.398389 1.250601 2.536889 3.174150 5.338891 1.519349 4.571175 5.321509 6.635920 6.613457 7.705865 0.000000 2.779215 4.111126 5.004763 3.641881 8.941123 7.758270 5.208314 5.319182 2.864502 6.602444 4.313736 2.461609 2.447590 1.409061 1.401515 7.706258 0.000000 6.980664 5.775333 2.771838 1.471276 8.034695 5.972006 5.077467 4.342856 3.094868 6.468143 3.090839 4.471528 2.508090 5.187190 3.683740 6.661482 4.890998 0.000000 5.086938 2.455849 3.959836 4.898135 4.072970 2.739459 1.104419 2.177719 2.960117 2.178829 2.826630 2.924134 4.157094 4.153148 5.097309 2.748860 5.110232 4.663374 0.000000 5.777162 2.977537 2.761536 5.220682 4.545302 3.886553 2.174676 1.109115 3.230481 2.808131 2.145371 3.467661 4.544613 4.784869 5.612835 3.567877 5.709943 5.146972 3.096115 0.000000 6.666745 3.794083 2.577682 4.892020 4.071236 2.614602 2.174226 1.106269 3.409099 2.835048 2.126188 4.049851 4.558778 5.451869 5.847295 2.869851 6.220989 4.341849 2.547984 1.781195 0.000000 5.643313 2.845954 5.873075 7.304827 2.657569 3.133270 2.191743 3.517629 5.021273 1.108053 4.762238 4.430592 6.382673 5.474918 7.133050 2.130379 6.757529 7.161802 2.569496 3.770623 3.878243 0.000000 6.106920 3.029773 5.141810 7.191688 2.586500 3.213653 2.196605 2.788056 4.904224 1.106244 4.238755 4.538600 6.342031 5.740006 7.237803 2.147022 6.987207 7.033063 3.106310 2.572153 3.115823 1.769474 0.000000 4.956912 5.753041 4.909906 2.485100 10.022139 8.435326 6.320610 6.060474 3.461241 7.840435 4.690620 3.931342 2.159625 3.427740 1.092895 8.677421 2.180304 3.889063 6.059718 6.578952 6.717816 8.185030 8.295670 0.000000 2.885840 4.943181 6.056497 4.505267 9.891222 8.779290 6.198305 6.382059 3.957684 7.536629 5.399807 3.444942 3.442687 2.171329 2.173728 8.688666 1.093531 5.818723 6.091566 6.727933 7.303258 7.599276 7.904056 2.529057 0.000000 7.791934 6.793300 3.802553 2.048112 8.932421 6.778748 6.096341 5.415214 4.104112 7.464054 4.191785 5.428838 3.297295 6.003870 4.231066 7.565256 5.526977 1.101040 5.587007 6.235322 5.338983 8.125773 8.076686 4.172561 6.347974 0.000000 7.441222 5.931843 2.146365 2.116388 7.831780 5.825971 5.085568 4.064617 3.347060 6.387992 2.871759 4.787497 3.035226 5.656456 4.319639 6.510909 5.481727 1.101000 4.857610 4.735451 3.928743 7.211491 6.824009 4.591936 6.454422 1.819657 0.000000 6.681240 5.238148 2.949708 2.132857 7.204599 5.090638 4.369721 3.874881 2.892113 5.706670 2.887559 4.136999 2.679170 4.978389 3.894166 5.821695 4.905409 1.106630 3.793225 4.831528 3.823625 6.337715 6.391977 4.286546 5.876674 1.812105 1.803971 0.000000 9.075778 6.031611 7.063119 9.031585 0.995970 2.404594 4.497610 4.994617 7.285055 3.272532 6.414394 7.283446 8.557802 8.559382 9.661121 1.969853 9.671708 8.334694 4.666021 5.224586 4.485865 3.557571 3.520887 10.615971 10.644632 9.164558 8.103588 7.484748 0.000000 C12H11ClO4S 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 0 275.64399999999983 AuxInfo=1/0/N:18,17,15,8,10,7,14,11,13,16,9,12,1,3,5,6,4,2/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:29ClSO1OOO1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s7;;s7;s3s8s9;s2s9;s4s9;s1s12;s13;s5s6s10;s14s15;s4;s7;s8;s8;s10;s10;s15;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4416461 0.2417930 0.1666759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 8331 LenP2D= 26480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1621.39610985342 -1620.64849443319 0.747615420236 -1621.26463108030 -0.616136647118 -1621.46683431329 -0.202203232986 -1621.75758299430 -0.290748681011 -1621.74855138851 0.009031605790 -1621.76607849579 -0.017527107278 -1621.77075455876 -0.004676062970 -1621.77093994909 -0.000185390328 -1621.77095852622 -0.000018577131 -1621.77096098491 -0.000002458697 -1621.77113853830 -0.000177553385 -1621.77113829634 0.000000241956 -1621.77113860961 -0.000000313265 -1621.77113889204 -0.000000282431 -1621.77113891390 -0.000000021859 -1621.77113891530 -0.000000001400 -1621.77113891542 -0.000000000119 -1621.77113891544 -0.000000000024 -1621.77113891547 -0.000000000027 -1621.77113892 20 1.615875218893e+03 -6.919260143279e+03 2.133972272619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184683. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.18D-14 1.11D-09 XBig12= 5.33D+02 1.08D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.18D-14 1.11D-09 XBig12= 1.81D+02 2.22D+00. 87 vectors produced by pass 2 Test12= 1.18D-14 1.11D-09 XBig12= 8.90D-01 9.36D-02. 87 vectors produced by pass 3 Test12= 1.18D-14 1.11D-09 XBig12= 6.73D-04 1.90D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.11D-09 XBig12= 1.35D-07 3.35D-05. 15 vectors produced by pass 5 Test12= 1.18D-14 1.11D-09 XBig12= 2.10D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.11D-09 XBig12= 3.43D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.316 -0.215 208.243 -14.986 -4.013 93.333 382.172 10.536 459.982 -45.208 -6.653 166.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989.900S 2017-07-25T00:00:18.000+02:00 -100.71193 -88.11150 -18.83117 -18.80667 -18.78990 -18.75952 -10.06238 -10.00228 -9.99325 -9.97596 -9.97177 -9.96384 -9.94862 -9.94661 -9.94467 -9.93723 -9.92270 -9.92238 -9.19087 -7.71274 -7.01672 -7.00273 -7.00264 -5.73580 -5.73113 -5.72201 -1.03884 -0.98352 -0.95915 -0.95502 -0.82987 -0.78992 -0.77139 -0.73298 -0.70087 -0.69190 -0.67769 -0.63368 -0.60420 -0.58937 -0.55194 -0.53194 -0.50953 -0.48404 -0.47366 -0.46915 -0.45554 -0.43827 -0.43322 -0.42531 -0.41556 -0.40840 -0.39827 -0.39701 -0.38174 -0.37609 -0.36789 -0.36365 -0.35737 -0.35556 -0.34415 -0.33583 -0.32554 -0.31810 -0.30624 -0.29670 -0.28435 -0.27935 -0.27001 -0.25973 -0.25599 -0.22166 -0.21106 -0.19969 -0.10379 -0.07347 -0.05288 -0.04299 -0.02372 -0.01172 0.01686 0.02582 0.04198 0.07479 0.08103 0.09194 0.10293 0.10649 0.12099 0.12716 0.14262 0.14340 0.14771 0.15379 0.16354 0.16766 0.17578 0.18514 0.18699 0.20074 0.20570 0.21622 0.22374 0.22793 0.23585 0.24236 0.25389 0.26766 0.27146 0.27635 0.28672 0.29871 0.31230 0.31700 0.33224 0.33892 0.33956 0.34322 0.35255 0.35887 0.36544 0.37620 0.38072 0.38842 0.39107 0.39514 0.40449 0.41168 0.42629 0.43079 0.44482 0.45339 0.46576 0.46716 0.48332 0.50023 0.50578 0.52440 0.54092 0.55026 0.57238 0.58269 0.59102 0.59496 0.61176 0.61694 0.63313 0.64634 0.66400 0.69222 0.70107 0.72242 0.73252 0.74744 0.75400 0.76957 0.78301 0.80523 0.82331 0.83772 0.85142 0.86125 0.87134 0.87550 0.89275 0.89914 0.92110 0.94928 0.95739 0.97673 0.99175 0.99767 1.02586 1.03813 1.06258 1.08446 1.09740 1.10348 1.12874 1.14710 1.16894 1.17411 1.19945 1.21237 1.25326 1.35376 1.38117 1.40922 1.55379 1.67947 1.69449 1.75320 5.11661 5.15285 5.28653 5.87150 5.90467 5.92044 7.49079 8.84638 22.27323 22.37551 22.49350 22.52001 22.53389 22.54631 22.57010 22.62531 22.64519 22.66807 22.68194 22.76444 41.43553 41.50934 41.53568 41.55949 191.75812 217.74691 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 Cl S O O O O C C C C C C C C C C C C H H H H H H H H H H H -0.033149 0.259066 -0.229970 -0.249761 -0.406988 -0.231941 -0.459814 -0.453090 0.272584 -0.475563 0.102745 -0.254374 0.227370 -0.192832 -0.374938 0.186888 -0.206520 -0.522525 0.306726 0.256002 0.286727 0.279454 0.268284 0.266679 0.261777 0.233829 0.283648 0.216172 0.383513 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 Cl S O O O O C C C C C C C C C C C C -0.033149 0.259066 -0.229970 -0.249761 -0.023476 -0.231941 -0.153088 0.089639 0.272584 0.072175 0.102745 -0.254374 0.227370 -0.192832 -0.108259 0.186888 0.055258 0.211124 0.00000 -8.98538249e-01 -3.79563563e-02 -7.17381200e-01 2.18316276e+02 -2.14976218e-01 2.08242858e+02 -1.49859540e+01 -4.01268225e+00 9.33327136e+01 -5.0152 0.0015 0.0020 0.0025 5.4025 10.2710 31.6471 38.2244 52.5036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6398 38.2093 52.4468 69.8327 93.2612 100.8758 139.2331 152.6174 166.8838 197.1676 220.0673 238.7651 250.3652 284.6659 292.1985 326.1641 327.6999 370.4114 388.9530 427.1514 442.4300 480.1454 495.9319 505.4531 529.6899 570.0194 583.4665 589.4234 607.0678 643.2429 652.9610 692.8245 743.7160 782.4295 822.9562 833.6942 866.1473 888.1811 942.1083 950.5897 983.9142 1023.1963 1046.7668 1066.1904 1108.6484 1119.6170 1134.9228 1143.1529 1154.4610 1163.4921 1189.3918 1232.4159 1240.9343 1259.7096 1268.3118 1292.0549 1334.6643 1350.4656 1357.3532 1369.6414 1396.5953 1417.1974 1437.4056 1442.9450 1451.5589 1471.7204 1537.5969 1567.2742 1578.6247 1661.9847 2980.4673 2981.6012 2997.0684 3036.8253 3050.6568 3060.3576 3092.6595 3125.2435 3165.1673 3185.7974 3513.9604 7.2492 12.0425 6.3630 5.0663 4.9922 5.6971 3.6978 6.1459 4.9378 1.6242 4.9677 5.6770 3.5913 3.2951 5.6758 5.2300 8.7692 4.1219 7.4127 4.7659 6.0792 5.2312 3.2584 2.5922 3.3384 5.3757 4.7298 4.5054 4.3741 1.4765 5.4904 4.9354 5.1790 6.1593 1.5739 6.6988 4.3655 2.0569 2.2105 1.3442 8.2340 5.7326 3.2394 2.5797 1.2435 1.8487 1.6862 1.7509 1.2744 1.4418 1.2957 2.8327 1.9437 2.5980 1.4810 1.2854 4.2268 1.9006 5.5419 2.0106 1.9727 1.0931 1.0885 1.2871 1.1854 1.0855 6.3553 9.6694 7.3946 8.2608 1.0324 1.0614 1.0618 1.0877 1.0981 1.0953 1.0993 1.1053 1.0886 1.0976 1.0641 0.0043 0.0104 0.0103 0.0146 0.0256 0.0342 0.0422 0.0843 0.0810 0.0372 0.1417 0.1907 0.1326 0.1573 0.2855 0.3278 0.5548 0.3332 0.6607 0.5123 0.7011 0.7106 0.4722 0.3902 0.5519 1.0291 0.9487 0.9222 0.9498 0.3599 1.3792 1.3958 1.6878 2.2216 0.6280 2.7432 1.9296 0.9560 1.1559 0.7157 4.6965 3.5361 2.0913 1.7278 0.9005 1.3654 1.2797 1.3481 1.0007 1.1500 1.0800 2.5349 1.7635 2.4290 1.4036 1.2643 4.4361 2.0422 6.0158 2.2222 2.2670 1.2935 1.3250 1.5789 1.4716 1.3852 8.8526 13.9939 10.8573 13.4439 5.4031 5.5596 5.6195 5.9104 6.0212 6.0439 6.1947 6.3607 6.4256 6.5634 7.7414 1.2850 0.8983 0.5431 1.4994 1.7968 0.1986 6.3769 3.3421 6.4089 0.8182 1.7809 2.9636 3.0635 3.8188 1.7279 3.2409 2.8766 0.7265 5.3639 12.8592 8.3277 14.0926 16.5419 18.5137 39.6351 24.2141 1.6989 3.3104 6.6833 113.2015 44.7766 5.0369 1.0447 22.6135 42.8880 37.3231 4.3961 5.1961 22.3976 1.2066 34.5702 86.9132 203.6974 82.2389 1.6487 31.9482 3.5180 5.8802 3.6358 3.8953 6.6221 85.9376 110.2072 100.7500 3.0381 17.8260 45.5775 34.7536 19.7036 94.6087 108.0927 9.4165 32.0923 73.8356 21.7233 59.2376 96.3752 160.0457 49.7489 181.7831 41.6224 5.1948 11.9184 1.5272 0.6190 8.1843 25.1369 19.3994 0.7458 2.3204 34.5624 17 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.02 0.01 0.00 0.22 0.09 -0.06 0.18 -0.08 0.00 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