Gaussian 09 GINC-KIMIK2035 CBGUSER 000077099 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.60306099999985 0 1 AuxInfo=1/0/N:15,10,12,9,18,14,17,16,13,11,1,8,6,7,5,4,3,2/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,17.4,18.1/rA:31ClS1P4OOO1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s6s7;s3;s9;s4;s5;s1s11;s11;s12;s8;s13s16;s14s16;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26758.inp" -scrdir="/scratch/" chk=000077099.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 000077099 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 35 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 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 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 3 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 13 3 4 5 9 11 12 8 8 16 10 19 20 21 22 23 13 14 15 24 25 17 18 26 27 28 29 17 18 30 31 1.7253 1.9475 1.621 1.6244 1.8015 1.3689 1.4167 1.2549 1.2548 1.4199 1.5141 1.0957 1.0949 1.0943 1.0937 1.0939 1.392 1.3921 1.5137 1.0939 1.0931 1.395 1.3946 1.083 1.0935 1.0951 1.0951 1.3949 1.3949 1.088 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 4 4 5 3 3 6 6 7 3 3 3 10 10 19 9 9 9 21 21 22 4 4 13 5 5 5 15 15 24 1 1 11 11 11 18 12 12 12 27 27 28 8 8 17 13 13 16 14 14 16 3 3 3 3 3 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 4 5 9 5 9 9 11 12 7 16 16 10 19 20 19 20 20 21 22 23 22 23 23 13 14 14 15 24 25 24 25 25 11 17 17 18 26 26 27 28 29 28 29 29 17 18 18 16 30 30 16 31 31 116.5247 118.3319 115.0441 102.408 99.715 102.1066 126.3551 120.5326 122.0194 118.987 118.9936 112.4206 108.8694 109.809 108.9177 109.2396 107.4545 110.3347 111.2807 111.2097 108.0269 108.0572 107.8004 121.0569 118.5309 120.4122 109.0147 109.5006 109.9787 110.1031 109.3335 108.9002 121.1865 119.0219 119.7915 119.7914 122.7242 117.483 110.9705 110.6174 110.5905 108.8374 108.8345 106.8758 120.0175 119.9804 120.0021 119.9937 118.8555 121.1507 120.0091 117.9951 121.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 9 2 4 9 2 2 2 4 4 4 5 5 5 3 3 3 3 3 6 6 7 7 3 3 3 19 19 19 20 20 20 4 4 14 14 4 4 13 13 5 5 5 24 24 24 25 25 25 1 1 11 11 11 11 26 26 8 8 18 18 8 8 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 11 11 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 11 11 11 12 12 12 10 19 20 10 19 20 10 19 20 13 14 15 24 25 17 18 17 18 21 22 23 21 22 23 21 22 23 1 17 1 17 18 26 18 26 27 28 29 27 28 29 27 28 29 16 30 16 30 16 31 16 31 13 30 13 30 14 31 14 31 55.566 -75.195 179.9995 67.4049 -162.9437 -60.0052 65.4567 -173.7691 -56.3801 -60.0004 60.7738 178.1628 -165.0515 -44.2772 73.1118 -150.0402 30.0021 -179.9984 -59.4871 60.1417 179.9649 -0.0002 -0.054 179.9809 179.12 -60.9772 59.2255 58.3736 178.2764 -61.5209 -58.7201 61.1827 -178.6146 0.1823 -179.9416 -179.8609 0.0152 179.9403 0.3805 -0.0176 -179.5774 179.9262 -59.1668 59.0411 59.7858 -179.3072 -61.0994 -59.8157 61.0913 179.2991 179.8705 -0.0904 -0.0083 -179.9691 0.013 -179.9145 179.5956 -0.3318 -179.9613 -0.0014 0.0038 179.9637 179.9589 -0.1166 -0.0062 179.9183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52417 LenC2= 9115 LenP2D= 27697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.75D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 72 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00229 0.00367 0.00506 0.00557 0.00841 0.01407 0.01533 0.01956 0.02119 0.02159 0.02166 0.02193 0.02220 0.02303 0.02476 0.02755 0.03871 0.04859 0.05353 0.05530 0.05602 0.05660 0.05838 0.05901 0.06639 0.08299 0.08858 0.10681 0.11207 0.12120 0.12365 0.13501 0.14800 0.15158 0.15695 0.15971 0.16006 0.16032 0.16062 0.16238 0.16644 0.16797 0.17346 0.20826 0.21400 0.21754 0.22343 0.22790 0.24000 0.24732 0.25071 0.25121 0.25321 0.25655 0.26450 0.28536 0.30156 0.31557 0.32156 0.33356 0.34218 0.34221 0.34307 0.34346 0.34366 0.34424 0.34446 0.34498 0.34631 0.35045 0.35103 0.35557 0.36089 0.39018 0.41549 0.42936 0.42977 0.43362 0.45519 0.46594 0.47143 0.48866 0.52736 0.56875 0.79135 0.81381 RFO step: Lambda=-9.46963763D-08. 1 2 3 0.00210257 0.00000346 0.00000000 0.00000221 0.00000003 0.00000003 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 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 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 3.41619 3.91117 3.40915 3.27430 3.51825 2.62700 2.82382 2.44074 2.44129 2.79868 2.90803 2.08543 2.08565 2.08657 2.08659 2.08377 2.68986 2.68326 2.88985 2.09240 2.08311 2.64871 2.65660 2.06543 2.09001 2.08492 2.08731 2.66991 2.66792 2.06466 2.06467 2.02770 2.02124 2.10975 1.82672 1.66760 1.75507 2.19831 2.10834 2.16683 2.05691 2.05944 1.96426 1.83838 1.84331 1.95957 1.95508 1.89561 1.90651 1.94698 1.93951 1.88569 1.88878 1.89472 2.06974 2.13184 2.07988 1.95319 1.89824 1.78953 1.95150 1.95242 1.91177 2.08606 2.08154 2.11559 2.10217 2.07297 2.10805 1.91032 1.93449 1.94626 1.89123 1.87979 1.90014 2.06880 2.08238 2.13201 2.06241 2.12731 2.09345 2.07422 2.12172 2.08722 0.80378 -1.44868 3.04630 -0.43393 1.82240 -2.73902 1.02324 -3.11947 -1.11500 -1.15959 0.98089 2.98536 -3.01085 -0.87037 1.13410 2.15255 -1.05248 -1.48637 0.67832 2.70170 -3.13892 0.00449 0.00098 -3.13880 -3.11628 -1.03282 1.08424 1.09613 -3.10359 -0.98653 -1.04231 1.04115 -3.12498 -0.06834 3.07258 3.13476 -0.00751 -3.08226 0.06041 -0.00446 3.13821 -2.98674 -0.90171 1.21827 1.16189 -3.03627 -0.91628 -0.98974 1.09529 -3.06791 -3.12811 0.00712 0.01416 -3.13381 0.00915 -3.13962 -3.13354 0.00087 3.13411 -0.00123 -0.00935 3.13848 3.13749 0.00293 -0.00221 -3.13677 -0.00001 -0.00005 -0.00010 0.00009 -0.00002 0.00007 0.00001 0.00003 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 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 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 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 0.00005 0.00000 0.00004 0.00010 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00004 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00017 0.00018 0.00016 -0.00003 -0.00008 -0.00003 -0.00028 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00007 0.00007 0.00005 -0.00001 0.00005 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00022 0.00001 0.00005 -0.00005 0.00016 0.00005 -0.00009 0.00005 0.00004 -0.00002 0.00010 -0.00008 0.00012 -0.00006 -0.00021 -0.00004 0.00012 0.00008 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00046 -0.00034 -0.00027 -0.00078 -0.00082 -0.00084 0.00061 0.00052 0.00054 0.00058 0.00049 0.00052 0.00044 0.00034 0.00037 0.00020 0.00042 0.00009 -0.00011 -0.00002 0.00013 0.00006 0.00009 0.00003 -0.00026 -0.00023 -0.00020 -0.00018 -0.00016 -0.00012 -0.00025 -0.00022 -0.00019 0.00015 0.00026 -0.00007 0.00004 -0.00029 -0.00022 -0.00007 0.00000 0.00050 0.00049 0.00040 0.00068 0.00067 0.00058 0.00052 0.00052 0.00043 0.00013 0.00009 0.00002 -0.00002 0.00004 0.00007 -0.00003 0.00000 -0.00011 -0.00008 -0.00005 -0.00001 0.00008 0.00005 0.00002 -0.00001 -0.00002 -0.00016 -0.00032 0.00011 -0.00009 0.00008 0.00004 0.00003 0.00004 0.00001 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00010 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00016 -0.00002 0.00020 0.00006 -0.00006 0.00010 0.00010 0.00006 -0.00005 -0.00001 0.00013 0.00002 0.00003 -0.00005 -0.00004 -0.00010 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00006 -0.00009 -0.00002 0.00001 0.00020 -0.00014 0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00001 0.00011 -0.00010 0.00006 0.00008 0.00000 -0.00015 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00092 -0.00083 -0.00074 0.00103 0.00106 0.00098 0.00096 0.00099 0.00090 0.00074 0.00078 0.00069 0.00045 0.00017 -0.00168 -0.00150 -0.00148 0.00016 0.00018 0.00009 0.00011 -0.00036 -0.00036 -0.00035 -0.00044 -0.00045 -0.00044 -0.00025 -0.00026 -0.00025 -0.00003 -0.00034 0.00025 -0.00006 0.00020 0.00012 -0.00009 -0.00017 0.00004 0.00016 -0.00006 -0.00001 0.00010 -0.00012 -0.00009 0.00003 -0.00019 -0.00018 -0.00013 0.00013 0.00017 0.00016 0.00003 0.00025 0.00012 -0.00003 -0.00008 -0.00005 -0.00010 -0.00011 0.00001 -0.00009 0.00003 0.00003 -0.00016 -0.00027 0.00021 -0.00013 0.00010 0.00003 0.00004 0.00002 0.00003 0.00006 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00014 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00033 0.00017 0.00037 0.00002 -0.00014 0.00007 -0.00018 0.00005 -0.00006 0.00001 0.00015 -0.00001 -0.00001 -0.00011 0.00003 -0.00005 -0.00002 0.00007 -0.00003 -0.00001 -0.00003 0.00001 -0.00006 -0.00001 0.00006 -0.00031 -0.00001 0.00006 0.00015 0.00002 0.00007 -0.00009 0.00010 -0.00001 -0.00005 0.00012 -0.00007 0.00023 -0.00015 -0.00015 0.00004 0.00012 -0.00007 -0.00002 -0.00003 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00050 -0.00036 -0.00028 -0.00170 -0.00165 -0.00158 0.00164 0.00158 0.00151 0.00154 0.00148 0.00142 0.00118 0.00112 0.00106 0.00065 0.00059 -0.00159 -0.00161 -0.00150 0.00029 0.00025 0.00018 0.00014 -0.00061 -0.00060 -0.00055 -0.00063 -0.00061 -0.00056 -0.00050 -0.00048 -0.00044 0.00012 -0.00008 0.00018 -0.00002 -0.00009 -0.00011 -0.00016 -0.00017 0.00054 0.00065 0.00034 0.00067 0.00078 0.00047 0.00044 0.00054 0.00024 -0.00005 -0.00004 0.00015 0.00016 0.00020 0.00011 0.00022 0.00012 -0.00014 -0.00015 -0.00010 -0.00011 -0.00003 0.00006 -0.00007 0.00002 3.41623 3.91101 3.40887 3.27451 3.51812 2.62710 2.82384 2.44078 2.44132 2.79871 2.90809 2.08547 2.08562 2.08658 2.08658 2.08378 2.68981 2.68330 2.88999 2.09242 2.08308 2.64872 2.65664 2.06543 2.08997 2.08492 2.08730 2.66993 2.66790 2.06466 2.06468 2.02769 2.02091 2.10992 1.82708 1.66762 1.75493 2.19838 2.10817 2.16688 2.05685 2.05944 1.96441 1.83837 1.84330 1.95946 1.95511 1.89556 1.90649 1.94705 1.93948 1.88568 1.88875 1.89473 2.06969 2.13184 2.07994 1.95288 1.89822 1.78959 1.95166 1.95244 1.91184 2.08596 2.08164 2.11558 2.10211 2.07309 2.10798 1.91055 1.93434 1.94611 1.89128 1.87991 1.90006 2.06879 2.08235 2.13205 2.06238 2.12733 2.09345 2.07420 2.12174 2.08722 0.80328 -1.44905 3.04601 -0.43563 1.82076 -2.74060 1.02487 -3.11789 -1.11349 -1.15805 0.98237 2.98678 -3.00967 -0.86925 1.13516 2.15320 -1.05189 -1.48796 0.67671 2.70020 -3.13863 0.00474 0.00115 -3.13866 -3.11690 -1.03341 1.08369 1.09551 -3.10419 -0.98709 -1.04281 1.04067 -3.12541 -0.06822 3.07249 3.13494 -0.00753 -3.08236 0.06031 -0.00462 3.13804 -2.98620 -0.90107 1.21861 1.16256 -3.03549 -0.91581 -0.98931 1.09583 -3.06768 -3.12816 0.00707 0.01430 -3.13365 0.00936 -3.13951 -3.13333 0.00099 3.13397 -0.00139 -0.00945 3.13837 3.13746 0.00300 -0.00229 -3.13675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.009448 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.666474e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 13 3 4 5 9 11 12 8 8 16 10 19 20 21 22 23 13 14 15 24 25 17 18 26 27 28 29 17 18 30 31 1.8078 2.0697 1.804 1.7327 1.8618 1.3901 1.4943 1.2916 1.2919 1.481 1.5389 1.1036 1.1037 1.1042 1.1042 1.1027 1.4234 1.4199 1.5292 1.1073 1.1023 1.4016 1.4058 1.093 1.106 1.1033 1.1046 1.4129 1.4118 1.0926 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 3 3 6 6 7 3 3 3 10 10 19 9 9 9 21 21 22 4 4 13 5 5 5 15 15 24 1 1 11 11 11 18 12 12 12 27 27 28 8 8 17 13 13 16 14 14 16 3 3 3 3 3 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 4 5 9 5 9 9 11 12 7 16 16 10 19 20 19 20 20 21 22 23 22 23 23 13 14 14 15 24 25 24 25 25 11 17 17 18 26 26 27 28 29 28 29 29 17 18 18 16 30 30 16 31 31 116.1787 115.8085 120.88 104.6631 95.5463 100.558 125.9537 120.7993 124.1504 117.8525 117.997 112.5437 105.3314 105.6137 112.2751 112.018 108.6107 109.2347 111.5536 111.1255 108.0419 108.219 108.5596 118.5876 122.1457 119.1685 111.9097 108.761 102.5328 111.8129 111.8652 109.5362 119.5222 119.2634 121.2144 120.4453 118.7723 120.7824 109.453 110.8382 111.5127 108.3597 107.7043 108.8697 118.5337 119.3113 122.1549 118.1676 121.8856 119.9458 118.8438 121.5659 119.5891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 9 2 4 9 2 2 2 4 4 4 5 5 5 3 3 3 3 3 6 6 7 7 3 3 3 19 19 19 20 20 20 4 4 14 14 4 4 13 13 5 5 5 24 24 24 25 25 25 1 1 11 11 11 11 26 26 8 8 18 18 8 8 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 11 11 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 11 11 11 12 12 12 10 19 20 10 19 20 10 19 20 13 14 15 24 25 17 18 17 18 21 22 23 21 22 23 21 22 23 1 17 1 17 18 26 18 26 27 28 29 27 28 29 27 28 29 16 30 16 30 16 31 16 31 13 30 13 30 14 31 14 46.0532 -83.0035 174.54 -24.8623 104.4161 -156.9342 58.6271 -178.7325 -63.8848 -66.4395 56.2008 171.0486 -172.5091 -49.8687 64.979 123.3319 -60.3028 -85.1626 38.8649 154.7962 -179.8469 0.2574 0.0559 -179.8398 -178.5499 -59.1762 62.1222 62.8039 -177.8224 -56.5241 -59.72 59.6537 -179.048 -3.9158 176.0457 179.6084 -0.4301 -176.6007 3.4613 -0.2557 179.8063 -171.1278 -51.6644 69.8018 66.5714 -173.9653 -52.499 -56.708 62.7554 -175.7784 -179.2272 0.4077 0.8112 -179.5539 0.5244 -179.887 -179.5388 0.0498 179.5715 -0.0707 -0.5359 179.8218 179.765 0.1682 -0.1267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.60306099999985 AuxInfo=1/0/N:15,10,12,9,18,14,17,16,13,11,1,8,6,7,5,4,3,2/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,17.4,18.1/rA:31ClS1P4OOO1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s6s7;s3;s9;s4;s5;s1s11;s11;s12;s8;s13s16;s14s16;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.320781 0.000000 4.503425 1.947473 0.000000 3.006953 3.039683 1.620955 0.000000 5.511509 3.071503 1.624432 2.529397 0.000000 6.255081 7.302010 7.146299 6.271722 7.101266 0.000000 5.215804 7.760639 7.501346 6.282950 7.807771 2.195195 0.000000 5.128254 6.901497 6.646775 5.572480 6.810582 1.254859 1.254790 0.000000 4.984302 3.163572 1.801468 2.618836 2.666752 8.763885 8.893468 8.153677 0.000000 4.511171 3.644418 2.760124 3.051403 4.021644 9.222666 9.019184 8.452815 1.514070 0.000000 2.720555 3.603251 2.670634 1.368942 3.251960 4.935273 4.935828 4.203793 3.971361 4.333423 0.000000 6.860384 3.674556 2.642726 3.864971 1.416677 8.256469 9.132310 8.083561 3.138732 4.627250 4.660864 0.000000 1.725252 4.637671 3.887629 2.403722 4.614010 4.721594 4.122346 3.714335 4.939304 4.941972 1.392021 6.025482 0.000000 4.013047 3.731153 3.066466 2.373296 3.115524 4.121136 4.721424 3.713787 4.679224 5.341094 1.392134 4.422327 2.416140 0.000000 7.755169 5.014954 3.935944 4.854278 2.386577 8.366788 9.461722 8.353864 4.473537 5.979114 5.419288 1.513734 6.766684 4.930725 0.000000 3.995164 5.655008 5.264530 4.152642 5.507982 2.305991 2.306011 1.419869 6.738120 7.050334 2.783925 6.830826 2.416037 2.415876 7.223878 0.000000 2.694007 5.569474 5.041798 3.670401 5.584260 3.570043 2.728130 2.437909 6.263890 6.317688 2.411081 6.985265 1.394987 2.789854 7.563905 1.394901 0.000000 4.514826 4.840501 4.439223 3.650237 4.427082 2.727240 3.569677 2.437409 6.060594 6.634231 2.410873 5.660545 2.789731 1.394635 5.977824 1.394850 2.416021 0.000000 5.070919 4.087406 2.392202 2.812803 2.733543 8.896360 9.005565 8.279186 1.095710 2.137453 4.131710 3.192458 5.063531 4.847912 4.265308 6.870652 6.382117 6.212102 0.000000 6.045460 3.338126 2.404391 3.589872 2.991582 9.538827 9.813022 9.012684 1.094943 2.140999 4.896187 2.962734 5.944265 5.432641 4.352723 7.611734 7.235075 6.820655 1.766125 0.000000 5.254289 4.634895 3.729204 4.027143 4.803369 10.246434 9.981181 9.452644 2.154394 1.094297 5.326255 5.222611 5.871132 6.355805 6.518768 8.049944 7.260728 7.657615 2.464235 2.470981 0.000000 4.808901 3.224884 2.985837 3.466895 4.438184 9.329678 9.137583 8.577924 2.165792 1.093721 4.620092 4.996577 5.196866 5.561736 6.447814 7.210150 6.507962 6.802562 3.059536 2.500576 1.770446 0.000000 3.501982 3.990083 2.969706 2.646429 4.261955 8.663052 8.256814 7.795448 2.165009 1.093853 3.792346 5.130914 4.153752 4.983478 6.383426 6.414660 5.536948 6.183457 2.497336 3.061391 1.770892 1.767542 0.000000 7.316894 3.286948 2.890143 4.324837 2.058714 8.409873 9.388781 8.307319 3.564833 4.945162 5.048494 1.093926 6.423427 4.700942 2.150900 7.096587 7.329181 5.878167 3.904628 3.207698 5.591220 5.083835 5.544786 0.000000 7.045013 4.065850 2.902119 4.139376 2.063999 9.144532 9.858038 8.873377 2.712549 4.199848 5.162630 1.093117 6.458115 5.176822 2.140541 7.562663 7.550038 6.487819 2.653715 2.317924 4.595517 4.662862 4.835093 1.779399 0.000000 4.897247 3.423915 2.764115 2.647587 2.396063 4.741806 5.657939 4.560228 4.447309 5.367767 2.177428 3.550760 3.413741 1.083048 3.981110 3.379637 3.872133 2.124173 4.628744 5.030256 6.357240 5.586947 5.219780 3.770273 4.424256 0.000000 8.778408 5.692268 4.783018 5.843977 3.342611 9.349768 10.518295 9.391567 5.120696 6.631220 6.474382 2.161502 7.831666 5.982765 1.093548 8.283620 8.643286 7.011581 4.932744 4.789062 7.067839 7.062439 7.155653 2.499124 2.487321 5.001596 0.000000 7.563850 5.605529 4.206425 4.831967 2.647871 8.414618 9.389078 8.337101 4.558306 6.029387 5.395880 2.158277 6.658536 5.024805 1.095130 7.205018 7.466663 6.054840 4.093341 4.590796 6.495038 6.659447 6.321326 3.064127 2.491107 4.210206 1.780032 0.000000 7.822184 5.083693 4.205183 4.996498 2.646469 7.620755 8.904429 7.741864 5.112492 6.572743 5.293743 2.157904 6.631424 4.542624 1.095083 6.723625 7.251082 5.407065 4.991803 5.099228 7.233834 6.966549 6.881558 2.502647 3.056215 3.527690 1.779960 1.759204 0.000000 2.812487 6.465778 5.980701 4.543534 6.610254 3.932340 2.444632 2.684631 7.072971 6.952890 3.389744 8.019917 2.143484 3.877657 8.614125 2.167829 1.087959 3.409598 7.174588 8.078567 7.840132 7.127270 6.077104 8.377375 8.535764 4.960067 9.697068 8.473321 8.321140 0.000000 5.601585 5.302362 5.042073 4.504846 4.777951 2.459302 3.945384 2.698007 6.736375 7.451497 3.382715 5.845278 3.876367 2.133107 5.965781 2.175850 3.414215 1.087112 6.890027 7.392315 8.478371 7.593803 7.096784 5.975893 6.780545 2.404739 6.936524 6.120461 5.226841 4.328786 0.000000 0.4667883 0.1833983 0.1500114 -18.79643 -18.79629 -14.21823 -10.01763 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22403 0.97462 1.00956 1.09316 0.91874 1.80327 1.78361 1.80156 0.22665 0.22836 0.22746 0.93707 0.68604 0.90792 0.92254 0.53362 0.93260 0.74109 1.22730 0.97786 1.00965 1.06866 0.93232 1.80425 1.80457 1.78734 0.21058 0.21043 0.21283 0.76501 0.77015 0.56284 0.85968 0.87000 0.33962 0.74224 1.22730 0.95411 1.02558 1.01300 0.45290 1.83054 1.82960 1.83394 0.16563 0.16597 0.16161 0.56432 0.55248 0.65440 0.44924 0.38836 0.29199 1.13211 0.85958 0.91814 0.93698 1.01194 1.26744 1.23606 0.22923 0.46997 0.44256 1.13218 0.85959 0.91746 0.94709 1.13120 1.11862 1.24651 0.36423 0.32039 0.45026 1.13267 0.85888 0.98578 0.91970 1.35987 0.92375 1.03677 0.43387 0.19308 0.35404 1.13267 0.85889 0.98549 0.91996 1.13014 1.14108 1.04968 0.30767 0.31367 0.36138 1.15952 0.83051 0.89771 0.58262 1.02196 0.96844 0.98287 0.16292 0.07304 0.29558 1.17413 0.81423 0.71489 0.71035 0.90915 0.89754 0.93743 0.17517 0.11297 0.18305 1.17417 0.81435 0.72268 0.68127 0.94659 0.84396 0.94492 0.21742 0.09818 0.21065 1.17437 0.81391 0.77941 0.19779 0.77240 0.95324 0.83983 -0.11179 -0.18089 0.16596 1.17433 0.81429 0.74840 0.57550 0.76808 0.87654 0.97662 0.06923 0.05043 0.15073 1.17428 0.81393 0.74008 0.69562 0.95400 0.81024 0.86037 0.11265 -0.04904 0.24563 1.17429 0.81404 0.75455 0.52718 0.95545 0.91525 0.78680 0.05739 0.04335 0.23531 1.17419 0.81434 0.72771 0.67096 0.93646 0.88428 0.91546 0.21580 0.13727 0.18951 1.17426 0.81399 0.76958 0.29765 0.81774 0.94532 0.86909 -0.07926 -0.24123 0.19820 1.17433 0.81400 0.75372 0.54143 0.93662 0.93335 0.76706 0.13045 0.13675 0.19084 1.17435 0.81400 0.75470 0.56379 0.91838 0.95953 0.75276 0.10272 0.15608 0.20527 0.50776 0.22463 0.50868 0.22203 0.51327 0.25611 0.51087 0.24663 0.51079 0.23540 0.51862 0.25048 0.52434 0.26205 0.51133 0.18090 0.51106 0.27204 0.51169 0.25703 0.51176 0.25618 0.50480 0.18227 0.50932 0.19787 -7.6712 -0.3984 -2.5014 8.0785 -134.5398 -122.7772 -134.8824 9.1150 5.0884 0.5448 -3.8067 7.9559 -4.1493 9.1150 5.0884 0.5448 -129.1999 -72.2658 -62.3160 9.4148 0.1058 -42.5036 66.0665 -22.6263 -18.0425 2.4369 -6902.3029 -2197.5066 -776.8368 158.7337 173.3115 17.7592 20.6644 187.1212 24.6723 -1388.3966 -1205.5104 -507.8352 28.9649 48.0459 -18.1476 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 0 296.60306099999985 AuxInfo=1/0/N:15,10,12,9,18,14,17,16,13,11,1,8,6,7,5,4,3,2/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,17.4,18.1/rA:31ClS1P4OOO1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s6s7;s3;s9;s4;s5;s1s11;s11;s12;s8;s13s16;s14s16;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.997202 0.000000 4.340547 2.069701 0.000000 3.001663 3.291316 1.804044 0.000000 4.130999 3.226206 1.732684 2.799872 0.000000 6.412191 7.377692 7.527844 6.393288 8.081871 0.000000 5.323972 8.148491 7.730288 6.372882 7.943728 2.282650 0.000000 5.260533 7.139786 6.948851 5.675358 7.358308 1.291585 1.291876 0.000000 4.967654 3.421293 1.861776 2.714779 2.765964 9.010056 9.077930 8.367192 0.000000 5.665095 3.859397 2.833928 3.178131 4.170210 9.123106 9.378905 8.585852 1.538866 0.000000 2.798232 3.781485 2.851666 1.390147 3.601825 5.024756 5.022707 4.287436 4.085683 4.444433 0.000000 4.799766 3.511663 2.808304 3.812862 1.494299 7.911327 7.836655 7.264675 4.168909 5.509226 4.187462 0.000000 1.807771 5.081827 3.937078 2.419151 4.200578 4.790626 4.164920 3.764861 5.031906 5.513361 1.423415 4.661331 0.000000 4.117038 3.596580 3.479878 2.459513 4.472068 4.182066 4.804130 3.780059 4.882074 5.008817 1.419921 4.800653 2.452022 0.000000 4.183081 4.209994 3.547804 3.887296 2.505372 6.783599 6.534527 6.074005 5.108225 6.317633 3.758427 1.529241 3.879807 4.326629 0.000000 4.084425 5.842403 5.500527 4.194656 5.980970 2.376739 2.378775 1.480998 6.887276 7.135232 2.806444 6.037462 2.414612 2.425789 4.988064 0.000000 2.776656 5.994381 5.165925 3.710884 5.399767 3.646015 2.764154 2.487674 6.386070 6.787179 2.461419 5.597365 1.401634 2.842154 4.534953 1.412854 0.000000 4.633910 4.782517 4.819195 3.735008 5.608290 2.777012 3.653181 2.496746 6.267581 6.383587 2.452637 5.704157 2.826186 1.405811 4.912149 1.411803 2.472349 0.000000 4.350215 4.290637 2.402194 2.765854 2.793426 9.149859 8.941887 8.372009 1.103565 2.207580 4.126146 4.286620 4.789310 5.177557 5.095526 6.899987 6.187685 6.495523 0.000000 5.841120 3.605319 2.406327 3.683555 2.937994 9.865592 9.982975 9.256738 1.103676 2.204465 5.011455 4.205185 5.962498 5.734185 5.397692 7.784888 7.307717 7.120157 1.792584 0.000000 6.329938 4.869903 3.804378 4.135833 4.932486 10.136143 10.309164 9.565130 2.169524 1.104167 5.428531 6.329262 6.391575 6.064092 7.216096 8.118133 7.690236 7.422084 2.557987 2.534502 0.000000 6.420364 3.418893 3.044375 3.646647 4.555918 9.147282 9.663990 8.755744 2.199039 1.104178 4.773541 5.726170 6.007177 5.042566 6.584826 7.340320 7.194165 6.406348 3.126728 2.569292 1.787063 0.000000 5.118349 4.167165 3.063259 2.750753 4.473983 8.417198 8.624021 7.858048 2.192526 1.102682 3.873997 5.801364 4.877616 4.447626 6.361525 6.437384 6.089372 5.752087 2.546802 3.119639 1.787854 1.791700 0.000000 5.650258 2.900122 2.894621 4.172456 2.126786 7.991098 8.220574 7.509680 4.360333 5.570162 4.525130 1.107252 5.234916 4.844773 2.196119 6.311035 6.104059 5.758906 4.736623 4.279229 6.435701 5.571165 5.948248 0.000000 5.339635 4.425516 3.624800 4.686222 2.040334 8.886003 8.663483 8.188428 4.652140 6.107577 5.157497 1.102336 5.495471 5.870134 2.193022 6.995069 6.442316 6.757215 4.644972 4.502858 6.803024 6.390017 6.498987 1.804846 0.000000 4.967247 2.886808 3.267325 2.695344 4.542429 4.854996 5.781868 4.671174 4.626523 4.594140 2.169051 4.905823 3.436926 1.092981 4.718403 3.425797 3.934939 2.177988 5.143216 5.390433 5.675034 4.406375 4.151234 4.733085 5.993861 0.000000 5.096115 4.908631 4.542271 4.963637 3.448816 7.069124 6.842876 6.438103 6.120140 7.348498 4.724323 2.165251 4.764226 5.122491 1.105985 5.540180 5.200048 5.517700 6.138827 6.311731 8.248221 7.551903 7.430309 2.573571 2.508043 5.497002 0.000000 3.422031 4.966915 3.888890 3.885909 2.712716 6.905483 6.295195 6.022896 5.223129 6.459552 3.753398 2.180872 3.519047 4.596499 1.103290 4.946731 4.204132 5.134952 4.976821 5.606176 7.286346 6.896227 6.413407 3.109935 2.565812 5.165499 1.791409 0.000000 4.039142 3.751512 3.348102 3.426365 2.864213 5.780543 5.749787 5.149708 5.088416 6.090265 3.010898 2.190313 3.269813 3.342237 1.104559 4.041918 3.804222 3.851519 5.191496 5.525066 7.077170 6.270320 6.008060 2.515742 3.114109 3.766479 1.785009 1.795986 0.000000 2.935185 7.013033 6.063985 4.601704 6.099937 3.971671 2.421959 2.689136 7.201225 7.659088 3.461244 6.246288 2.185434 3.934450 5.071328 2.175081 1.092571 3.453986 6.876832 8.117418 8.504069 8.147260 6.944297 6.858248 6.983229 5.027324 5.637141 4.562253 4.486615 0.000000 5.726122 5.128751 5.544503 4.639038 6.425694 2.437113 3.980074 2.697997 7.020381 7.027670 3.452447 6.417372 3.918397 2.185889 5.657292 2.170303 3.451626 1.092578 7.362217 7.823931 8.079067 6.901354 6.423252 6.316578 7.491185 2.537129 6.146852 6.008484 4.559471 4.339258 0.000000 0.4741289 0.1785353 0.1667819 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52417 LenC2= 9212 LenP2D= 27967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.44D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1942.03297341034 -1942.09071814678 -0.057744736438 -1942.53288350802 -0.442165361236 -1942.46748136697 0.065402141049 -1942.49731486217 -0.029833495201 -1942.58691188464 -0.089597022467 -1942.58944218436 -0.002530299720 -1942.58996432057 -0.000522136210 -1942.58998143881 -0.000017118248 -1942.58998340451 -0.000001965700 -1942.59059535680 -0.000611952283 -1942.59059663427 -0.000001277470 -1942.59059603323 0.000000601040 -1942.59059685740 -0.000000824173 -1942.59059704362 -0.000000186224 -1942.59059707150 -0.000000027871 -1942.59059707305 -0.000000001558 -1942.59059707320 -0.000000000143 -1942.59059707331 -0.000000000114 -1942.59059707333 -0.000000000016 -1942.59059707 20 1.937637308090e+03 -8.146287559714e+03 2.486538730100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01807644e+00 -1.56747881e-01 -9.84115666e-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 17 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010728861 0.035756480 -0.007632088 0.006110407 -0.005832493 0.054523887 -0.048720661 0.024498116 0.021075723 0.037873641 0.036393832 -0.038735425 0.027050264 -0.039609330 -0.034561108 0.003104168 -0.050331196 0.010808688 0.032034999 0.040565499 -0.008075696 0.002784451 0.000045890 0.000055284 -0.016167865 0.014723626 -0.012122652 0.001576714 0.011147484 0.003214995 -0.008531822 -0.010361479 0.002944556 -0.022866758 -0.022402013 0.001636271 0.013258917 -0.015992695 0.003051643 0.016482195 -0.014345525 0.003857152 0.006738364 -0.001552723 -0.004209082 -0.024497381 0.005999281 -0.001660439 0.005050510 0.012570859 -0.003452585 -0.007743050 -0.015669572 0.003125215 0.001718499 -0.004714746 -0.006214121 -0.002713972 -0.005293371 0.003715331 -0.004770928 0.003409385 -0.002123452 0.000126993 0.001814043 0.007048420 0.004887955 0.002928082 -0.002576523 -0.002957663 -0.001216795 0.009877649 -0.008701798 0.005837803 -0.001740025 -0.008429537 -0.000580845 -0.000942458 -0.005876826 -0.003126925 0.001088933 -0.000724729 0.001580373 -0.005868892 0.003535129 -0.004085867 0.002949592 0.004780290 0.000148044 0.000176199 0.006318355 -0.002303221 0.000765007 0.054523887 0.016696630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1942.64019666629 -1942.64030235990 -0.000105693610 -1942.64029857897 0.000003780934 -1942.64030323019 -0.000004651222 -1942.64088506916 -0.000581838965 -1942.64086723854 0.000017830621 -1942.64088635563 -0.000019117096 -1942.64088628430 0.000000071330 -1942.64088686454 -0.000000580243 -1942.64088687269 -0.000000008145 -1942.64088687400 -0.000000001309 -1942.64088687420 -0.000000000200 -1942.64088687431 -0.000000000108 -1942.64088687431 -0.000000000001 -1942.64088687 14 1.935783493795e+03 -8.108469069545e+03 2.469176797275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -100.725773 -88.078225 -76.503593 -18.825700 -18.813867 -18.805790 -18.805681 -14.217323 -10.014892 -9.998297 -9.988115 -9.971808 -9.955853 -9.950959 -9.949439 -9.946767 -9.916065 -9.904700 -9.204563 -7.678884 -7.030756 -7.016639 -7.015746 -6.474481 -5.705062 -5.691843 -5.691187 -4.692065 -4.691390 -4.687975 -1.115169 -0.993447 -0.959884 -0.957561 -0.842041 -0.799721 -0.759223 -0.739905 -0.707790 -0.704901 -0.684516 -0.652649 -0.615612 -0.594820 -0.581566 -0.559830 -0.536653 -0.502124 -0.489081 -0.479045 -0.474901 -0.452816 -0.441766 -0.437860 -0.433985 -0.427118 -0.424881 -0.418037 -0.397280 -0.395093 -0.391840 -0.375446 -0.361969 -0.355257 -0.351326 -0.347654 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-1.43875 0.33455 0.17457 -1.73016 0.23368 0.48582 0.18086 -0.18740 -0.01122 -0.21099 -0.26698 0.03398 -2.27625 -1.18999 -0.54953 -1.14842 -1.11506 -0.91511 -3.24983 0.24135 0.23975 -0.60077 0.04434 0.01966 0.04833 -0.01429 0.07678 -0.03163 -0.01386 0.00796 -0.04999 0.00350 -0.07081 -0.07568 -0.04528 -0.10850 -0.04079 -0.13986 -0.06792 -0.07945 -0.03337 0.02559 0.00030 0.01120 -0.07328 -0.06148 0.00075 0.01963 -0.06648 -0.01104 -0.01214 -0.01566 -0.00840 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97486 1.00992 1.09309 0.92457 1.80061 1.80058 1.78602 0.22730 0.22777 0.22855 0.89810 0.89260 0.71147 0.90131 0.92866 0.62683 0.74113 1.22722 0.97895 1.00884 1.07795 0.93325 1.80397 1.80130 1.78785 0.21101 0.21137 0.21347 0.75467 0.72254 0.55213 0.89775 0.83094 0.48355 0.74238 1.22709 0.95682 1.02419 1.02680 0.52328 1.82600 1.83137 1.82902 0.16733 0.16474 0.16422 0.49584 0.57925 0.56622 0.42875 0.40225 0.31492 1.13238 0.85935 0.93811 0.94200 0.97209 1.14226 1.30071 0.25975 0.44473 0.49422 1.13248 0.85933 0.94371 0.95064 1.25670 1.00638 1.12073 0.49665 0.26782 0.42605 1.13277 0.85882 0.99187 0.92977 1.26472 1.05339 0.96658 0.40906 0.36027 0.23695 1.13276 0.85882 0.99169 0.92948 1.19823 1.09952 0.98748 0.37390 0.38519 0.24818 1.15966 0.83047 0.89478 0.64555 0.99710 0.96901 0.94287 0.19727 0.28646 0.05670 1.17426 0.81424 0.72015 0.73779 0.90935 0.83785 0.93771 0.19485 0.09796 0.17547 1.17422 0.81442 0.72324 0.68641 0.93909 0.87287 0.90109 0.21302 0.14834 0.16192 1.17445 0.81398 0.77414 0.28504 0.77905 0.80738 0.94169 -0.01033 0.15057 -0.24110 1.17447 0.81422 0.75204 0.59948 0.93553 0.64522 0.98337 0.12033 0.04210 0.18545 1.17445 0.81390 0.73995 0.73035 0.91298 0.84252 0.79572 0.09907 0.22752 -0.04526 1.17437 0.81407 0.75437 0.53858 0.90132 0.79445 0.92651 0.07354 0.19831 0.10155 1.17423 0.81440 0.72820 0.67621 0.86910 0.92040 0.93064 0.11577 0.19996 0.21199 1.17438 0.81402 0.76769 0.36370 0.78712 0.84088 0.94969 -0.02698 0.17228 -0.25380 1.17435 0.81402 0.75378 0.55121 0.89633 0.78276 0.94576 0.12901 0.18046 0.14370 1.17438 0.81406 0.75589 0.56486 0.89420 0.78010 0.94123 0.12012 0.20119 0.12064 0.50229 0.20917 0.50418 0.22291 0.50821 0.25625 0.50687 0.25454 0.50713 0.24157 0.50884 0.25479 0.51385 0.25192 0.50501 0.20676 0.50595 0.27172 0.50703 0.25348 0.50954 0.26114 0.50121 0.18661 0.50524 0.20237 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 Cl S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.000081 -0.237879 0.729512 -0.485590 -0.460503 -0.204207 -0.205260 0.020136 -0.599636 -0.634625 0.525124 -0.252207 -0.291192 -0.277056 -0.640908 0.411020 -0.371385 -0.366669 0.288539 0.272906 0.235543 0.238591 0.251294 0.236369 0.234229 0.288230 0.222335 0.239488 0.229325 0.312172 0.292387 0.00000 -2.26486757e+00 6.26550997e-01 -2.28977951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7567 1.5925 -0.5820 6.0012 -140.0241 -121.4331 -132.4931 5.0126 4.3790 6.1038 -8.7073 9.8837 -1.1764 5.0126 4.3790 6.1038 100.0066 65.8993 41.7442 34.0228 95.1248 -3.5013 103.7950 22.9708 6.8626 -14.2168 -6390.4396 -1492.3297 -1648.4115 579.7439 255.6202 456.5045 0.3475 234.8954 -38.4479 -1195.0735 -1376.6826 -539.4205 49.6655 83.1856 161.0717 0 -1942.6408869 4.001E-9 3.244E-5 -6.4736715,7.348264,-0.8745926,3.7267771,3.2556518,4.5380574 C01 [X(C10H13Cl1N1O4P1S1)] -2.2648676 0.626551 -0.228978 @ -0.000018027 -0.000005177 0.000007383 -0.000003188 0.000006811 -0.000045917 0.000117071 0.000101584 0.000083609 -0.000149117 -0.000022154 0.000032493 -0.000048910 -0.000041734 -0.000072901 0.000003281 0.000000830 0.000016867 0.000016926 0.000001464 -0.000048947 0.000008154 0.000012296 -0.000010231 -0.000002650 -0.000045695 0.000017409 -0.000008846 0.000007538 0.000010032 0.000078807 -0.000031610 -0.000039653 -0.000038868 -0.000024823 0.000045879 -0.000037668 0.000004804 -0.000021702 -0.000017859 0.000016906 0.000025957 0.000023355 -0.000052503 -0.000012525 -0.000022911 0.000016892 0.000009081 0.000011228 -0.000007750 -0.000010707 0.000033077 -0.000005619 -0.000010185 -0.000004604 -0.000001490 -0.000013300 0.000006297 -0.000000604 0.000001949 0.000000662 0.000004162 -0.000005669 0.000003584 0.000011394 -0.000003395 0.000007712 0.000002799 -0.000008490 0.000010494 0.000005922 0.000027930 0.000008673 0.000000667 0.000014005 0.000008346 0.000016313 -0.000003924 0.000007183 0.000004256 0.000014722 -0.000003575 0.000005332 0.000012117 0.000001973 0.000010609 0.000004379 -0.000001210 0.000000925 -0.000009591 0.000010608 0.000007657 -0.000006672 296.60306099999985 AuxInfo=1/0/N:15,10,12,9,18,14,17,16,13,11,1,8,6,7,5,4,3,2/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,17.4,18.1/rA:31ClS1P4OOO1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s6s7;s3;s9;s4;s5;s1s11;s11;s12;s8;s13s16;s14s16;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000077099 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H13ClNO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.60306099999985 0 1 AuxInfo=1/0/N:15,10,12,9,18,14,17,16,13,11,1,8,6,7,5,4,3,2/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,17.4,18.1/rA:31ClS1P4OOO1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s6s7;s3;s9;s4;s5;s1s11;s11;s12;s8;s13s16;s14s16;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29559.inp" -scrdir="/scratch/" chk=000077099-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 000077099 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 35 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 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 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 3 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000748 0.000129 0.102032 0.030810 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.037980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.8678831604 230 520 230 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.60306099999985 AuxInfo=1/0/N:15,10,12,9,18,14,17,16,13,11,1,8,6,7,5,4,3,2/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,17.4,18.1/rA:31ClS1P4OOO1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s6s7;s3;s9;s4;s5;s1s11;s11;s12;s8;s13s16;s14s16;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.997201 0.000000 4.340548 2.069700 0.000000 3.001663 3.291316 1.804045 0.000000 4.130999 3.226206 1.732684 2.799873 0.000000 6.412191 7.377692 7.527845 6.393288 8.081872 0.000000 5.323972 8.148490 7.730288 6.372882 7.943728 2.282650 0.000000 5.260532 7.139786 6.948852 5.675359 7.358308 1.291585 1.291875 0.000000 4.967654 3.421293 1.861776 2.714779 2.765965 9.010057 9.077929 8.367192 0.000000 5.665095 3.859396 2.833928 3.178131 4.170210 9.123105 9.378904 8.585852 1.538865 0.000000 2.798232 3.781485 2.851666 1.390147 3.601826 5.024756 5.022707 4.287436 4.085683 4.444433 0.000000 4.799766 3.511663 2.808304 3.812862 1.494299 7.911328 7.836655 7.264675 4.168910 5.509226 4.187463 0.000000 1.807771 5.081827 3.937079 2.419152 4.200578 4.790627 4.164920 3.764861 5.031906 5.513361 1.423415 4.661331 0.000000 4.117037 3.596580 3.479878 2.459513 4.472069 4.182066 4.804129 3.780059 4.882074 5.008817 1.419921 4.800653 2.452022 0.000000 4.183081 4.209994 3.547804 3.887296 2.505373 6.783599 6.534526 6.074005 5.108226 6.317633 3.758427 1.529242 3.879808 4.326629 0.000000 4.084425 5.842402 5.500528 4.194657 5.980970 2.376739 2.378775 1.480998 6.887277 7.135232 2.806444 6.037462 2.414612 2.425789 4.988064 0.000000 2.776656 5.994380 5.165926 3.710884 5.399768 3.646015 2.764154 2.487674 6.386070 6.787179 2.461419 5.597365 1.401634 2.842154 4.534953 1.412854 0.000000 4.633910 4.782516 4.819195 3.735008 5.608290 2.777012 3.653180 2.496746 6.267582 6.383587 2.452637 5.704157 2.826186 1.405811 4.912149 1.411802 2.472349 0.000000 4.350215 4.290637 2.402194 2.765854 2.793427 9.149860 8.941886 8.372010 1.103564 2.207580 4.126147 4.286620 4.789310 5.177557 5.095526 6.899987 6.187685 6.495523 0.000000 5.841120 3.605319 2.406327 3.683556 2.937994 9.865593 9.982975 9.256739 1.103676 2.204465 5.011456 4.205185 5.962499 5.734186 5.397693 7.784888 7.307717 7.120157 1.792583 0.000000 6.329938 4.869904 3.804379 4.135832 4.932487 10.136143 10.309164 9.565131 2.169524 1.104168 5.428531 6.329263 6.391574 6.064092 7.216097 8.118133 7.690236 7.422085 2.557987 2.534503 0.000000 6.420364 3.418893 3.044375 3.646646 4.555918 9.147282 9.663990 8.755744 2.199040 1.104178 4.773541 5.726170 6.007177 5.042565 6.584826 7.340320 7.194164 6.406348 3.126728 2.569293 1.787064 0.000000 5.118348 4.167165 3.063260 2.750752 4.473984 8.417198 8.624021 7.858048 2.192526 1.102682 3.873997 5.801363 4.877616 4.447625 6.361525 6.437383 6.089372 5.752087 2.546802 3.119640 1.787855 1.791701 0.000000 5.650258 2.900122 2.894620 4.172456 2.126786 7.991099 8.220574 7.509681 4.360333 5.570162 4.525131 1.107251 5.234916 4.844773 2.196119 6.311035 6.104059 5.758906 4.736623 4.279229 6.435701 5.571165 5.948248 0.000000 5.339635 4.425516 3.624800 4.686223 2.040334 8.886004 8.663483 8.188428 4.652141 6.107577 5.157498 1.102336 5.495472 5.870134 2.193023 6.995069 6.442317 6.757216 4.644973 4.502859 6.803025 6.390018 6.498987 1.804846 0.000000 4.967247 2.886807 3.267325 2.695344 4.542429 4.854997 5.781868 4.671175 4.626523 4.594139 2.169051 4.905823 3.436926 1.092981 4.718403 3.425797 3.934939 2.177989 5.143216 5.390433 5.675034 4.406375 4.151233 4.733085 5.993861 0.000000 5.096115 4.908630 4.542271 4.963638 3.448816 7.069124 6.842876 6.438103 6.120141 7.348498 4.724323 2.165251 4.764227 5.122491 1.105985 5.540180 5.200048 5.517700 6.138827 6.311732 8.248222 7.551903 7.430309 2.573571 2.508043 5.497002 0.000000 3.422031 4.966915 3.888890 3.885909 2.712716 6.905483 6.295195 6.022897 5.223129 6.459551 3.753399 2.180872 3.519047 4.596499 1.103291 4.946732 4.204132 5.134952 4.976821 5.606175 7.286346 6.896226 6.413407 3.109936 2.565812 5.165500 1.791410 0.000000 4.039142 3.751511 3.348101 3.426365 2.864213 5.780544 5.749787 5.149708 5.088416 6.090264 3.010898 2.190313 3.269813 3.342236 1.104559 4.041918 3.804222 3.851519 5.191496 5.525066 7.077169 6.270320 6.008059 2.515742 3.114110 3.766479 1.785009 1.795987 0.000000 2.935185 7.013032 6.063985 4.601703 6.099937 3.971671 2.421958 2.689136 7.201224 7.659088 3.461243 6.246288 2.185434 3.934450 5.071327 2.175081 1.092571 3.453985 6.876832 8.117418 8.504068 8.147259 6.944297 6.858247 6.983229 5.027323 5.637141 4.562253 4.486614 0.000000 5.726121 5.128750 5.544503 4.639038 6.425694 2.437113 3.980074 2.697996 7.020381 7.027670 3.452446 6.417372 3.918397 2.185889 5.657292 2.170303 3.451626 1.092578 7.362217 7.823931 8.079067 6.901354 6.423252 6.316578 7.491185 2.537129 6.146852 6.008484 4.559471 4.339258 0.000000 C10H13ClNO4PS 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 0 296.60306099999985 AuxInfo=1/0/N:15,10,12,9,18,14,17,16,13,11,1,8,6,7,5,4,3,2/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,17.4,18.1/rA:31ClS1P4OOO1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s6s7;s3;s9;s4;s5;s1s11;s11;s12;s8;s13s16;s14s16;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4741289 0.1785353 0.1667819 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= 10731 NPrTT= 52417 LenC2= 9212 LenP2D= 27967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.44D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1942.06980582950 -1942.27401041591 -0.204204586406 -1942.54944028738 -0.275429871473 -1942.42683369277 0.122606594608 -1942.48186592872 -0.055032235953 -1942.63435906876 -0.152493140038 -1942.63771050163 -0.003351432867 -1942.64041505089 -0.002704549258 -1942.64060396036 -0.000188909469 -1942.64060799587 -0.000004035517 -1942.64078363535 -0.000175639475 -1942.64078173748 0.000001897866 -1942.64078442339 -0.000002685911 -1942.64078399212 0.000000431276 -1942.64078461845 -0.000000626328 -1942.64078487423 -0.000000255785 -1942.64078487623 -0.000000002000 -1942.64078487654 -0.000000000311 -1942.64078487654 -0.000000000001 -1942.64078487654 0.000000000006 -1942.64078488 20 1.935784092885e+03 -8.108470744485e+03 2.469177983563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035339. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.25D-14 1.04D-09 XBig12= 6.37D+02 1.57D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.25D-14 1.04D-09 XBig12= 6.92D+02 7.74D+00. 93 vectors produced by pass 2 Test12= 1.25D-14 1.04D-09 XBig12= 2.51D+00 1.56D-01. 93 vectors produced by pass 3 Test12= 1.25D-14 1.04D-09 XBig12= 2.36D-03 4.15D-03. 73 vectors produced by pass 4 Test12= 1.25D-14 1.04D-09 XBig12= 4.04D-07 8.38D-05. 19 vectors produced by pass 5 Test12= 1.25D-14 1.04D-09 XBig12= 3.52D-11 6.94D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.04D-09 XBig12= 7.55D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.397 6.241 195.377 -12.403 -3.363 129.414 446.288 13.234 522.165 -30.427 -27.459 204.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2224.100S 2017-06-10T00:20:44.000+02:00 -100.72575 -88.07819 -76.50358 -18.82568 -18.81385 -18.80579 -18.80567 -14.21732 -10.01489 -9.99830 -9.98810 -9.97181 -9.95585 -9.95094 -9.94945 -9.94676 -9.91607 -9.90470 -9.20454 -7.67885 -7.03074 -7.01662 -7.01573 -6.47447 -5.70503 -5.69181 -5.69115 -4.69205 -4.69138 -4.68797 -1.11517 -0.99344 -0.95988 -0.95755 -0.84203 -0.79971 -0.75922 -0.73990 -0.70779 -0.70490 -0.68451 -0.65264 -0.61561 -0.59481 -0.58156 -0.55983 -0.53664 -0.50212 -0.48908 -0.47904 -0.47490 -0.45282 -0.44176 -0.43786 -0.43398 -0.42712 -0.42488 -0.41803 -0.39727 -0.39509 -0.39183 -0.37545 -0.36196 -0.35526 -0.35132 -0.34765 -0.33828 -0.32784 -0.31768 -0.30944 -0.29506 -0.28612 -0.27926 -0.27429 -0.26246 -0.25942 -0.24414 -0.24292 -0.23126 -0.22952 -0.14482 -0.09198 -0.07752 -0.05345 -0.04617 -0.03392 -0.02342 0.02539 0.05877 0.06440 0.07723 0.08343 0.09058 0.09121 0.10404 0.11046 0.12385 0.12986 0.13787 0.14072 0.14290 0.15091 0.15294 0.15757 0.16469 0.17110 0.17761 0.18355 0.18673 0.19524 0.20056 0.21910 0.23442 0.24210 0.24896 0.25329 0.26130 0.27248 0.27690 0.27867 0.28712 0.29025 0.29535 0.30508 0.30913 0.32307 0.33252 0.33491 0.34946 0.35969 0.36792 0.37159 0.38027 0.38260 0.39338 0.40902 0.42061 0.43432 0.45725 0.46555 0.48172 0.48682 0.49861 0.51273 0.52247 0.52565 0.54093 0.55360 0.56121 0.57622 0.58912 0.59883 0.60428 0.61509 0.64006 0.66077 0.66427 0.66562 0.68030 0.70230 0.71926 0.72196 0.72838 0.74729 0.80163 0.80950 0.82796 0.84075 0.87120 0.88238 0.88913 0.89658 0.90426 0.90745 0.93412 0.95547 0.97838 0.98920 1.01606 1.01989 1.03433 1.04963 1.05782 1.06953 1.07728 1.08903 1.12850 1.13999 1.16122 1.18865 1.20460 1.24167 1.25831 1.28783 1.36712 1.41226 1.53265 1.56740 1.72423 1.74451 4.60132 4.69317 4.75956 5.13681 5.14313 5.19043 5.86402 5.89098 5.89166 6.27022 7.30139 8.80707 22.21475 22.45928 22.49235 22.50413 22.54399 22.58986 22.60105 22.60790 22.65839 22.73541 31.33790 41.43903 41.44773 41.52137 41.55164 166.64417 191.49696 217.71159 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 Cl S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.000008 -0.238017 0.730305 -0.485735 -0.460684 -0.204213 -0.205290 0.020102 -0.599735 -0.634653 0.524692 -0.252487 -0.291546 -0.276569 -0.640929 0.411303 -0.371333 -0.366839 0.288557 0.272928 0.235540 0.238587 0.251314 0.236415 0.234245 0.288241 0.222352 0.239492 0.229338 0.312155 0.292455 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 P O O O O N C C C C C C C C C C 0.000008 -0.238017 0.730305 -0.485735 -0.460684 -0.204213 -0.205290 0.020102 -0.038250 0.090788 0.524692 0.218173 -0.291546 0.011672 0.050252 0.411303 -0.059178 -0.074384 0.00000 2.31490907e+00 4.64861492e-01 -2.35174553e-02 2.53397236e+02 6.24134800e+00 1.95377449e+02 -1.24029190e+01 -3.36301734e+00 1.29414180e+02 -11.6950 -9.2134 -3.3612 -0.0026 -0.0025 -0.0024 19.4614 31.3772 36.6719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4694 30.9981 35.9876 55.2238 59.1857 68.8180 76.2723 110.7912 116.9022 136.7498 153.3607 166.9725 169.2574 176.2465 233.7329 237.6911 250.2130 273.8920 297.8076 323.8683 339.7476 367.4194 397.1289 424.5163 437.6337 449.8765 486.0037 528.0077 534.4285 563.7235 635.4682 649.0630 689.0847 695.7911 707.2983 731.8981 776.3744 788.8596 797.4040 844.4316 858.7596 865.4079 918.7826 979.9181 1000.1408 1011.1970 1028.6424 1054.2402 1063.0061 1091.6250 1097.9500 1134.0717 1140.8459 1209.6508 1224.5796 1245.7886 1250.9558 1271.0584 1285.5213 1350.6599 1356.0430 1387.3992 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