Gaussian 09 GINC-KIMIK2097 CBGUSER 000144825 EM64L-G09RevD.01 20-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 203.1338609999999 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,6.3,12.4,13.1/rA:32S1P4OOCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s5;s8;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20586.inp" -scrdir="/scratch/" chk=000144825.chk nprocshared=8 mem=21GB #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 000144825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 2 3 4 5 6 7 10 14 15 8 16 17 9 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 32 1.9463 1.6259 1.6257 1.796 1.4173 1.4174 1.4913 1.0936 1.0956 1.5211 1.0944 1.0927 1.5209 1.0944 1.0938 1.5181 1.0966 1.0967 1.5182 1.0966 1.0966 1.3375 1.0865 1.0947 1.0944 1.0948 1.0946 1.0945 1.0947 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 1 1 3 3 4 2 2 2 2 2 10 10 14 3 3 3 8 8 16 4 4 4 9 9 18 6 6 6 11 11 20 7 7 7 12 12 22 5 5 13 8 8 8 25 25 26 9 9 9 28 28 29 10 10 31 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 4 5 4 5 5 6 7 10 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 115.9611 115.9809 117.0482 100.1359 102.6387 102.6416 120.6337 120.6367 107.3891 111.8142 109.6831 109.7983 111.2886 106.9116 108.8569 109.5788 110.2668 109.8272 109.5058 108.7955 108.8617 109.3224 109.6283 110.4411 109.8527 108.7215 111.8404 109.6149 109.5783 109.8283 109.8651 105.9417 111.8397 109.5955 109.5948 109.8195 109.8837 105.9352 123.9276 117.9358 118.1167 111.0035 110.2813 111.0064 108.0704 108.3014 108.0705 110.9941 110.2808 110.9974 108.0751 108.3128 108.0741 120.4199 121.5777 118.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 2 2 14 14 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 6 6 6 7 7 7 10 14 15 10 14 15 10 14 15 8 16 17 9 18 19 13 24 13 24 13 24 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 31 32 -171.1316 -45.5397 60.0014 -68.8834 165.5383 59.9995 -68.1842 171.3079 52.8862 60.0019 -60.506 -178.9277 163.6011 43.0932 -75.3285 179.9929 59.8678 -59.8589 -179.9976 59.2801 -59.8086 119.196 -62.4569 -119.0282 59.3189 -0.8585 177.4886 -179.3896 -57.3317 58.5312 -59.4183 62.6396 178.5025 59.9926 -177.9494 -62.0866 -179.3849 -57.3521 58.5013 -59.3527 62.6801 178.5335 60.5649 -177.4023 -61.5489 -60.2465 -179.9889 60.2667 177.818 58.0757 -61.6687 61.6681 -58.0743 -177.8186 -60.2554 -179.9973 60.2599 177.8404 58.0985 -61.6443 61.6926 -58.0492 -177.792 179.2071 -0.8814 0.8628 -179.2257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 36913 LenC2= 7036 LenP2D= 21720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.94D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00192 0.00324 0.00476 0.00508 0.00519 0.00553 0.00770 0.00933 0.01230 0.01765 0.02921 0.03154 0.03774 0.03856 0.04713 0.04960 0.04969 0.05385 0.05543 0.05567 0.05572 0.05610 0.05652 0.05654 0.05833 0.05966 0.07336 0.08200 0.08261 0.08626 0.10079 0.11248 0.11490 0.12054 0.12160 0.12791 0.13230 0.13633 0.13896 0.15940 0.15968 0.16004 0.16008 0.16017 0.16031 0.16053 0.16066 0.16152 0.16431 0.19240 0.20788 0.21814 0.21945 0.22140 0.22296 0.22736 0.23451 0.25280 0.26900 0.30324 0.30523 0.30832 0.31195 0.33531 0.34016 0.34075 0.34121 0.34127 0.34176 0.34208 0.34279 0.34282 0.34295 0.34302 0.34318 0.34351 0.34398 0.34437 0.34501 0.35164 0.35396 0.35472 0.35630 0.37499 0.40392 0.42756 0.44194 0.46116 0.58658 RFO step: Lambda=-2.10347415D-08. 1 2 3 0.00271572 0.00000545 0.00000000 0.00000430 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.88906 3.31456 3.31692 3.57390 2.81485 2.81102 2.84565 2.08932 2.08284 2.89397 2.09346 2.09913 2.89348 2.09369 2.09345 2.92032 2.08914 2.08932 2.92070 2.09049 2.08972 2.56266 2.07676 2.09054 2.08691 2.09052 2.08961 2.08702 2.09028 2.06972 2.07217 1.93605 2.04508 2.08334 1.82499 1.84771 1.69467 2.08665 2.07647 1.96386 1.83233 1.84369 1.96305 1.95744 1.89516 1.85550 1.91706 1.91299 1.94541 1.93253 1.89999 1.86404 1.90692 1.90236 1.94276 1.95161 1.89535 1.94969 1.89546 1.89750 1.92797 1.92674 1.86405 1.94204 1.90306 1.89967 1.92356 1.92575 1.86802 2.16387 2.03326 2.08596 1.94562 1.93022 1.94510 1.87879 1.88204 1.87924 1.94263 1.93275 1.94288 1.88104 1.88123 1.88068 2.11741 2.12506 2.04066 -3.01325 -0.79326 0.98559 0.54948 -1.60155 2.78828 -1.20584 2.93684 0.93533 0.99109 -1.14941 3.13227 2.86536 0.72485 -1.27665 2.93214 0.82510 -1.26164 -2.94806 1.23187 -0.83676 1.94431 -1.18232 -2.27374 0.88282 -0.13153 3.02503 3.11675 -1.03579 0.98626 -1.07776 1.05289 3.07493 1.04010 -3.11244 -1.09040 -3.12797 -1.00266 1.02944 -1.04780 1.07751 3.10960 1.07558 -3.08229 -1.05020 -1.05659 3.13701 1.04720 3.11474 1.02516 -1.06465 1.05702 -1.03257 -3.12238 -1.05691 3.13413 1.04229 3.11292 1.02078 -1.07106 1.05364 -1.03850 -3.13034 -3.13701 -0.00708 -0.01081 3.11912 0.00002 -0.00002 -0.00001 0.00002 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-0.00047 -0.00043 -0.00042 -0.00043 -0.00039 -0.00038 -0.00043 -0.00039 -0.00038 -0.00103 -0.00109 -0.00111 0.00306 0.00303 0.00298 0.00140 0.00131 0.00137 0.00128 0.00123 0.00114 -0.00015 -0.00010 -0.00012 -0.00014 -0.00009 -0.00011 -0.00006 -0.00001 -0.00003 -0.00016 -0.00014 -0.00010 -0.00023 -0.00021 -0.00017 -0.00034 -0.00031 -0.00027 -0.00049 -0.00052 -0.00048 -0.00058 -0.00061 -0.00058 -0.00056 -0.00058 -0.00055 0.00057 0.00058 0.00058 0.00043 0.00045 0.00045 0.00043 0.00045 0.00045 -0.00014 -0.00014 -0.00005 -0.00005 0.00002 -0.00008 0.00000 0.00007 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00006 -0.00006 0.00009 0.00008 0.00005 -0.00005 -0.00006 0.00005 -0.00003 0.00006 0.00003 0.00002 0.00005 -0.00009 -0.00001 0.00005 -0.00002 0.00008 0.00004 -0.00006 -0.00006 0.00004 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-0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00011 -0.00002 -0.00005 -0.00006 0.00010 0.00002 0.00003 -0.00010 0.00018 -0.00008 -0.00001 -0.00001 0.00000 0.00003 -0.00014 0.00006 0.00002 0.00002 0.00016 -0.00008 0.00014 -0.00002 -0.00016 -0.00004 0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00006 -0.00005 -0.00005 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00166 0.00167 0.00158 0.00026 0.00029 0.00037 -0.00075 -0.00061 -0.00063 -0.00076 -0.00062 -0.00064 -0.00081 -0.00067 -0.00069 -0.00229 -0.00238 -0.00233 0.00390 0.00388 0.00389 0.00209 0.00193 0.00192 0.00177 0.00184 0.00169 -0.00015 -0.00011 -0.00014 -0.00008 -0.00004 -0.00007 0.00001 0.00005 0.00002 0.00029 0.00028 0.00026 0.00028 0.00027 0.00025 0.00011 0.00010 0.00008 -0.00050 -0.00051 -0.00047 -0.00055 -0.00056 -0.00052 -0.00052 -0.00053 -0.00049 0.00068 0.00069 0.00068 0.00063 0.00063 0.00062 0.00066 0.00066 0.00065 -0.00021 -0.00015 -0.00005 0.00001 3.88897 3.31443 3.31710 3.57373 2.81490 2.81084 2.84566 2.08934 2.08284 2.89395 2.09344 2.09912 2.89351 2.09371 2.09349 2.92029 2.08914 2.08932 2.92071 2.09049 2.08972 2.56265 2.07675 2.09053 2.08691 2.09053 2.08961 2.08702 2.09027 2.06971 2.07217 1.93602 2.04512 2.08345 1.82498 1.84766 1.69461 2.08674 2.07649 1.96389 1.83223 1.84387 1.96298 1.95743 1.89515 1.85550 1.91709 1.91285 1.94547 1.93255 1.90001 1.86420 1.90684 1.90250 1.94274 1.95146 1.89531 1.94973 1.89548 1.89747 1.92797 1.92673 1.86403 1.94206 1.90312 1.89962 1.92351 1.92580 1.86799 2.16388 2.03324 2.08598 1.94566 1.93019 1.94511 1.87878 1.88204 1.87922 1.94264 1.93277 1.94286 1.88102 1.88123 1.88068 2.11741 2.12506 2.04066 -3.01159 -0.79159 0.98718 0.54974 -1.60126 2.78865 -1.20659 2.93623 0.93471 0.99033 -1.15003 3.13163 2.86455 0.72419 -1.27734 2.92985 0.82272 -1.26397 -2.94415 1.23575 -0.83287 1.94640 -1.18039 -2.27182 0.88459 -0.12968 3.02672 3.11660 -1.03589 0.98612 -1.07783 1.05286 3.07487 1.04011 -3.11239 -1.09038 -3.12768 -1.00238 1.02970 -1.04752 1.07778 3.10985 1.07570 -3.08219 -1.05012 -1.05709 3.13651 1.04673 3.11419 1.02460 -1.06517 1.05649 -1.03309 -3.12287 -1.05623 3.13482 1.04296 3.11355 1.02141 -1.07044 1.05430 -1.03784 -3.12969 -3.13722 -0.00723 -0.01086 3.11913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.010329 0.002716 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.307102e-07 Optimization completed on the basis of negligible forces. -- 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 2 3 4 5 6 7 10 14 15 8 16 17 9 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 32 2.058 1.754 1.7552 1.8912 1.4896 1.4875 1.5059 1.1056 1.1022 1.5314 1.1078 1.1108 1.5312 1.1079 1.1078 1.5454 1.1055 1.1056 1.5456 1.1062 1.1058 1.3561 1.099 1.1063 1.1043 1.1063 1.1058 1.1044 1.1061 1.0952 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 1 1 3 3 4 2 2 2 2 2 10 10 14 3 3 3 8 8 16 4 4 4 9 9 18 6 6 6 11 11 20 7 7 7 12 12 22 5 5 13 8 8 8 25 25 26 9 9 9 28 28 29 10 10 31 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 4 5 4 5 5 6 7 10 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 110.9277 117.1743 119.3669 104.5643 105.8659 97.0975 119.556 118.9728 112.5207 104.9849 105.6357 112.4747 112.1533 108.5846 106.3122 109.8396 109.6064 111.4639 110.7256 108.8615 106.8016 109.2585 108.9971 111.3119 111.8192 108.5953 111.7089 108.602 108.719 110.4645 110.3941 106.8022 111.2709 109.0375 108.8432 110.2117 110.3373 107.0295 123.9809 116.4971 119.5165 111.476 110.5933 111.4461 107.6468 107.8327 107.6726 111.3044 110.7385 111.3188 107.7758 107.7867 107.7547 121.3188 121.7567 116.9213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 2 2 14 14 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 6 6 6 7 7 7 10 14 15 10 14 15 10 14 15 8 16 17 9 18 19 13 24 13 24 13 24 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 31 -172.6465 -45.4503 56.4704 31.483 -91.7619 159.7569 -69.0896 168.2685 53.5906 56.7854 -65.8565 179.4657 164.1729 41.531 -73.1469 167.9991 47.2747 -72.2866 -168.9113 70.5812 -47.9426 111.4007 -67.7418 -130.2758 50.5818 -7.536 173.3216 178.5768 -59.3461 56.5083 -61.7509 60.3262 176.1806 59.5934 -178.3295 -62.4751 -179.2193 -57.448 58.9825 -60.0346 61.7367 178.1672 61.6264 -176.6023 -60.1718 -60.5379 179.7376 60.0004 178.4617 58.7372 -61.0001 60.5627 -59.1618 -178.8991 -60.5566 179.5726 59.7188 178.3573 58.4865 -61.3673 60.3692 -59.5017 -179.3555 -179.7374 -0.4055 -0.6194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.1338609999999 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,6.3,12.4,13.1/rA:32S1P4OOCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s5;s8;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.946347 0.000000 3.033542 1.625884 0.000000 3.033687 1.625663 2.493307 0.000000 3.192667 1.796005 2.673384 2.673270 0.000000 4.359692 2.645834 1.417261 2.872802 3.151901 0.000000 3.640720 2.645772 3.842823 1.417374 3.151869 4.156502 0.000000 5.387015 3.943305 2.390772 4.283662 4.494284 1.521071 5.618496 0.000000 4.973247 3.943092 4.817170 2.390798 4.494033 4.817281 1.520907 6.166206 0.000000 3.601872 2.655302 3.005226 3.952195 1.491325 3.583311 4.599542 4.565954 5.958311 0.000000 6.772595 5.157741 3.746393 5.197612 5.453634 2.517206 6.399653 1.518086 6.691021 5.601280 0.000000 5.964604 5.157640 6.218531 3.746539 5.453498 6.249996 2.517159 7.636619 1.518206 6.940204 8.106397 0.000000 4.138561 3.704449 4.244832 5.036059 2.497876 4.914880 5.473643 5.826940 6.906774 1.337458 6.859620 7.718343 0.000000 4.128911 2.425165 2.916475 2.781931 1.093631 2.869440 3.223995 4.235831 4.308965 2.127188 4.923490 5.280385 3.193980 0.000000 3.348771 2.398256 3.634322 3.017619 1.095644 4.166699 3.004229 5.560164 4.408488 2.147314 6.486715 5.096001 2.637159 1.758859 0.000000 4.635212 2.897776 2.060569 2.483110 3.580472 1.094425 3.688126 2.154230 4.043664 4.352010 2.757983 5.509896 5.682183 3.184138 4.447215 0.000000 4.748287 2.907632 2.067730 3.204809 2.733268 1.092703 4.270597 2.148861 5.001664 3.095711 2.756932 6.311733 4.404493 2.185988 3.750479 1.778306 0.000000 3.242505 2.889373 4.297714 2.057485 3.570517 4.894724 1.094421 6.317728 2.161841 4.908230 7.246805 2.766742 5.607570 3.924097 3.231663 4.521968 5.085971 0.000000 4.048045 2.897829 4.135580 2.060787 2.721902 4.337357 1.093779 5.854324 2.153926 4.200960 6.550821 2.767119 4.971601 2.662701 2.364352 4.008686 4.170745 1.778355 0.000000 5.365550 4.185110 2.622937 4.456642 5.107397 2.153138 5.845431 1.096578 6.315040 5.238622 2.153233 7.826295 6.478767 4.989052 6.134179 2.501768 3.055331 6.443429 6.265238 0.000000 5.464246 4.191918 2.631763 4.886736 4.560635 2.152728 6.219840 1.096652 6.953141 4.269871 2.153756 8.395985 5.411943 4.424777 5.654412 3.059567 2.491972 6.842046 6.363900 1.750919 0.000000 5.006044 4.184761 4.907326 2.622828 5.107087 4.980595 2.152790 6.190213 1.096635 6.503766 6.762191 2.153269 7.502476 5.018666 5.131021 4.129989 5.384834 2.510686 3.059001 6.147966 7.035640 0.000000 5.551381 4.191713 4.774522 2.631750 4.560590 4.453397 2.152727 5.735985 1.096562 5.993256 6.037000 2.154030 7.041281 4.123278 4.635482 3.585142 4.552672 3.064943 2.494200 5.976995 6.588212 1.750819 0.000000 4.019846 2.962128 2.691101 4.274343 2.218720 3.125170 5.169941 3.806165 6.425234 1.086499 4.846077 7.552244 2.083008 2.567627 3.110076 4.074181 2.672275 5.573008 4.890061 4.522215 3.339526 6.876800 6.344319 0.000000 7.076858 5.343609 4.080166 5.429704 5.270519 2.781704 6.515559 2.166612 6.858782 5.349536 1.094688 8.187791 6.550225 4.603215 6.275383 3.124175 2.571563 7.421035 6.483754 3.069987 2.514014 7.097020 6.139199 4.611302 0.000000 7.541415 6.055183 4.542639 6.184999 6.409620 3.466126 7.431618 2.157345 7.712395 6.407317 1.094420 9.145454 7.614458 5.936877 7.468360 3.758716 3.755931 8.242080 7.619211 2.479559 2.480146 7.712145 7.067812 5.550293 1.771816 0.000000 6.999468 5.337852 4.074125 5.040408 5.756121 2.781934 6.153887 2.166697 6.201532 6.160390 1.094753 7.594053 7.467145 5.154769 6.716307 2.572174 3.127339 7.049765 6.385356 2.513506 3.070469 6.205115 5.468479 5.539463 1.774673 1.771870 0.000000 6.267395 5.343408 6.458427 4.080206 5.270291 6.425683 2.781595 7.866030 2.166553 6.738247 8.277358 1.094625 7.423703 5.010750 4.795294 5.778692 6.299458 3.129807 2.582255 8.197051 8.560378 3.069915 2.514341 7.421339 8.213961 9.350005 7.829117 0.000000 6.912001 6.055146 6.968529 4.542839 6.409564 6.864426 3.466138 8.164788 2.157517 7.900131 8.492674 1.094518 8.735314 6.140839 6.122241 6.011889 6.966709 3.768352 3.765343 8.308614 9.007227 2.479749 2.480376 8.448031 8.604425 9.502720 7.859544 1.771897 0.000000 5.782918 5.337563 6.558010 4.074037 5.755847 6.806065 2.781702 8.206931 2.166633 7.201945 8.826655 1.094676 7.868249 5.779508 5.282185 6.135661 6.932416 2.581628 3.138279 8.323461 8.913284 2.513183 3.070494 7.887139 8.961459 9.851899 8.366518 1.774688 1.771927 0.000000 4.847293 4.548272 4.834582 5.970525 3.480420 5.487685 6.509366 6.172729 7.936696 2.105725 7.194652 8.789713 1.084585 4.097303 3.718161 6.368205 4.982398 6.637463 6.038755 6.826317 5.579443 8.495843 8.038563 2.398806 6.860975 7.833324 7.921276 8.501368 9.799650 8.940648 0.000000 4.254326 4.025125 4.899868 5.206644 2.755597 5.611211 5.369490 6.674940 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7.954852 2.194844 8.652012 8.518526 1.104403 9.584698 6.934843 7.049092 6.157774 7.766677 3.817581 3.838758 7.523657 8.862797 2.529934 2.538063 9.067973 9.130650 9.270780 7.823548 1.785525 0.000000 6.047555 5.554510 6.006180 4.156037 6.885527 6.193205 2.807284 6.819696 2.203489 8.229342 7.493630 1.106126 9.243923 6.720974 6.960484 5.355583 7.048420 2.619806 3.194397 6.212122 7.689442 2.557879 3.116426 8.499688 8.252566 8.126410 6.883611 1.787041 1.785571 0.000000 5.143954 4.714256 5.104806 6.139033 3.525327 5.702790 7.416128 6.665149 8.470361 2.140716 7.610549 9.841408 1.095246 4.232449 3.776508 6.406710 5.066504 7.823162 7.383597 7.373318 6.247176 8.635648 8.263437 2.466955 7.206236 8.400424 8.205845 9.909591 10.628600 10.216178 0.000000 4.379078 4.085387 5.095719 5.263911 2.792854 5.831956 6.461913 7.072286 7.376173 2.146326 8.099421 8.713152 1.096544 3.656683 2.494887 6.268984 5.349461 7.086742 6.301351 7.642145 6.902211 7.680825 6.990482 3.113003 7.827963 9.010275 8.488728 8.682439 9.439806 9.243792 1.868022 0.000000 0.5014924 0.3980210 0.2700941 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= 177 177 177 177 177 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 36913 LenC2= 6944 LenP2D= 21196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.41D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 177 177 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1242.79354919413 -1242.91039433420 -0.116845140069 -1243.20206781671 -0.291673482503 -1243.20346397150 -0.001396154796 -1243.21797107860 -0.014507107096 -1243.21851843987 -0.000547361271 -1243.21857722491 -0.000058785045 -1243.21858498067 -0.000007755753 -1243.21858633899 -0.000001358320 -1243.21874992390 -0.000163584911 -1243.21875034821 -0.000000424317 -1243.21875022203 0.000000126187 -1243.21875041079 -0.000000188766 -1243.21875041294 -0.000000002148 -1243.21875041325 -0.000000000306 -1243.21875041330 -0.000000000057 -1243.21875041333 -0.000000000025 -1243.21875041 17 1.239929722542e+03 -5.133893607348e+03 1.549654895759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 2818572288 MDV= 2673600821 LenX= 2673600821 LenY= 2673566524 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88512891e-01 -7.30339490e-01 -1.99509469e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007034319 0.032586085 0.040038569 0.001024974 0.029021777 -0.001840183 -0.038821183 -0.009668984 0.030507126 0.019269298 -0.055096994 -0.002523652 -0.004070435 0.019610330 -0.023241766 -0.010773254 -0.027312739 -0.009964129 0.023701702 -0.003224229 -0.003799908 -0.002460358 0.005043551 0.006590195 -0.004269589 -0.004236732 0.002641575 -0.004286551 -0.000296145 -0.008189919 -0.000993264 -0.003531467 -0.002815211 0.004247865 0.000430553 -0.001642106 -0.003048591 0.011229739 -0.002101509 0.001471377 -0.009664054 -0.002155573 0.002061062 0.004194202 0.000160371 0.006445647 -0.005119412 -0.001883451 -0.001025117 0.002709428 -0.012410789 0.005836188 0.007068305 0.005560412 0.001423437 0.005957724 -0.010486557 0.002772447 -0.000750037 0.005899047 -0.004000464 0.005572690 0.000089911 -0.001260861 -0.001109936 0.006434210 -0.004677000 -0.003059794 -0.004369758 -0.004924327 -0.006925632 0.002716845 -0.001213868 0.000798767 -0.007770131 -0.005107935 -0.003805273 0.000448105 0.004606870 -0.005759051 -0.001065363 0.001546724 0.003597215 -0.006794303 0.004632126 -0.004211840 -0.001220184 0.004690203 0.004385858 0.003612298 -0.005408397 0.005416773 0.000384060 0.005576954 0.006149322 -0.000808233 0.055096994 0.011949008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.26048853787 -1243.26050645985 -0.000017921979 -1243.26050626971 0.000000190138 -1243.26050654590 -0.000000276190 -1243.26050655511 -0.000000009201 -1243.26050655683 -0.000000001728 -1243.26050655709 -0.000000000257 -1243.26050655715 -0.000000000056 -1243.26050655713 0.000000000016 -1243.26050656 9 1.238457896401e+03 -5.043602457722e+03 1.505747149677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 2818572288 MDV= 2673600821 LenX= 2673600821 LenY= 2673566524 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.045614 -76.474369 -18.788315 -18.783407 -9.955442 -9.950237 -9.933278 -9.923774 -9.905966 -9.901615 -9.900893 -9.894220 -9.891339 -7.646358 -6.445513 -5.672834 -5.659177 -5.658437 -4.662739 -4.662122 -4.659615 -0.947642 -0.918549 -0.744552 -0.717874 -0.711357 -0.676165 -0.636242 -0.614551 -0.613402 -0.539074 -0.536789 -0.522207 -0.507392 -0.455672 -0.440864 -0.435192 -0.427479 -0.414983 -0.399835 -0.393196 -0.388519 -0.368456 -0.363865 -0.356046 -0.351314 -0.328904 -0.328252 -0.322997 -0.319806 -0.311531 -0.301540 -0.297514 -0.293599 -0.274382 -0.252479 -0.243340 -0.234661 -0.201050 -0.196540 -0.058043 -0.037093 -0.009748 0.009570 0.048262 0.067864 0.072177 0.081245 0.095847 0.106322 0.110658 0.114960 0.117427 0.123464 0.127853 0.140902 0.149565 0.157595 0.160399 0.169588 0.171084 0.172732 0.176258 0.180564 0.182869 0.186747 0.207119 0.210152 0.217468 0.220730 0.227699 0.251655 0.256256 0.264546 0.270073 0.272636 0.274827 0.276674 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0.27897 0.51224 0.26466 0.51197 0.26499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.228023 0.756363 -0.469688 -0.512620 -0.779146 -0.220340 -0.213810 -0.370532 -0.363707 0.038403 -0.679536 -0.677134 -0.540751 0.276218 0.291308 0.222637 0.190668 0.205632 0.231514 0.219765 0.219969 0.210546 0.216494 0.228045 0.209388 0.229549 0.210138 0.216233 0.225464 0.210811 0.223099 0.223046 0.00000 -2.27430186e-01 -1.08300951e+00 -1.35818710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5781 -2.7527 -3.4522 4.4530 -86.4127 -93.6233 -102.9144 -2.6028 0.8486 -7.4586 7.9041 0.6935 -8.5976 -2.6028 0.8486 -7.4586 -30.6789 -78.6070 7.8033 -26.3319 -33.4148 1.8770 -8.6053 -38.2154 -11.9313 -0.9927 -2905.5278 -2382.5214 -690.8148 67.7105 -63.2968 57.7494 -32.4883 -60.5980 45.1372 -875.3950 -628.3892 -537.2920 13.4569 -31.5903 51.8032 0 -1243.2605066 4.185E-9 1.141E-5 5.8765071,0.5156145,-6.3921217,-1.9351533,0.6308925,-5.5453071 C01 [X(C9H19O2P1S1)] -0.2274302 -1.0830095 -1.3581871 @ -0.000000597 0.000008265 0.000013554 0.000015854 -0.000041382 0.000019839 -0.000021509 0.000037905 -0.000039240 -0.000003598 -0.000013052 0.000001361 -0.000008727 0.000023359 -0.000028121 0.000024249 -0.000019256 0.000021321 -0.000000003 0.000002123 -0.000020452 -0.000000543 -0.000009281 -0.000014384 -0.000006380 0.000016678 0.000024206 0.000002293 -0.000013109 -0.000001534 0.000005570 0.000005858 0.000000669 0.000000428 0.000003895 0.000008816 -0.000006008 0.000001861 -0.000010744 0.000005469 -0.000001754 0.000000032 -0.000000687 -0.000000071 0.000005874 -0.000003825 0.000002358 -0.000010425 -0.000001765 0.000002880 0.000001814 -0.000000349 0.000000223 0.000015375 -0.000008077 0.000005153 0.000009402 0.000000527 0.000001269 -0.000000546 -0.000002312 -0.000004527 -0.000004825 0.000002106 0.000000809 0.000001236 0.000003192 -0.000001634 0.000006163 0.000002067 -0.000000089 -0.000001185 0.000001802 -0.000004513 -0.000005794 -0.000000791 -0.000002345 -0.000005536 0.000002741 -0.000002250 -0.000002103 0.000001612 0.000000258 0.000010047 0.000003740 0.000004421 0.000010683 -0.000004933 0.000002181 0.000008451 -0.000001438 -0.000004534 -0.000008699 -0.000000106 -0.000001698 -0.000005257 203.1338609999999 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,6.3,12.4,13.1/rA:32S1P4OOCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s5;s8;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000144825 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H19O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.1338609999999 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,6.3,12.4,13.1/rA:32S1P4OOCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s5;s8;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21371.inp" -scrdir="/scratch/" chk=000144825-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 000144825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000048 0.103515 0.030547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658844e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.1369317771 184 412 184 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.1338609999999 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,6.3,12.4,13.1/rA:32S1P4OOCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s5;s8;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.058003 0.000000 3.144926 1.753989 0.000000 3.258173 1.755238 2.775914 0.000000 3.410211 1.891228 2.909805 2.734578 0.000000 4.550548 2.805843 1.489553 3.172092 3.379203 0.000000 3.556494 2.796976 3.635847 1.487527 4.140024 4.129365 0.000000 5.494388 4.078076 2.417732 4.491090 4.825938 1.531421 5.162134 0.000000 4.967513 4.080994 4.926910 2.423620 5.020284 5.097427 1.531161 6.145660 0.000000 3.932182 2.833006 3.301236 4.103568 1.505851 3.798224 5.463807 5.002841 6.468539 0.000000 6.939503 5.335738 3.816607 5.458219 5.787378 2.546406 6.148038 1.545366 6.861036 5.965306 0.000000 5.825115 5.323416 6.071164 3.816221 6.466826 6.312149 2.539739 7.158224 1.545567 7.884813 7.867064 0.000000 4.388979 3.831369 4.488382 5.157288 2.527709 5.126947 6.441317 6.265055 7.441522 1.356103 7.252640 8.820674 0.000000 4.273327 2.424961 3.093664 2.668412 1.105619 3.057815 4.154699 4.558775 4.797720 2.182403 5.270253 6.316806 3.318237 0.000000 3.508241 2.432118 3.830366 2.978799 1.102194 4.389882 4.248043 5.861738 4.973926 2.175810 6.822791 6.386602 2.685121 1.792756 0.000000 4.807961 2.951813 2.136843 2.656882 3.574750 1.107814 3.509094 2.194100 4.239011 4.356621 2.831115 5.459304 5.699862 3.048038 4.438604 0.000000 4.991392 3.144926 2.136143 3.642005 3.057791 1.110813 4.841133 2.187050 5.709570 3.231569 2.803852 7.050053 4.559821 2.602121 4.123552 1.804661 0.000000 3.826187 3.113070 3.417404 2.127777 4.684937 3.849669 1.107933 4.594300 2.192049 5.863664 5.590522 2.806671 6.928007 4.669379 4.999223 3.257699 4.749346 0.000000 3.007941 2.929406 4.037082 2.124339 4.357846 4.837895 1.107806 5.860265 2.198316 5.610910 6.994003 2.827068 6.410117 4.625741 4.291840 4.393733 5.524154 1.799312 0.000000 5.394268 4.227421 2.629717 4.502393 5.345409 2.155818 4.854430 1.105523 5.871252 5.676202 2.192024 6.685834 6.916216 5.163086 6.304245 2.516489 3.088517 4.093941 5.516949 0.000000 5.525834 4.341937 2.607559 5.124522 5.007430 2.157408 5.861091 1.105619 6.983071 4.866330 2.191200 8.008793 6.010262 4.912629 6.076432 3.092776 2.523054 5.326383 6.420844 1.775169 0.000000 5.603016 4.359403 4.927171 2.628784 5.123138 4.767495 2.161767 5.761260 1.106242 6.548287 6.252034 2.189514 7.634527 4.672040 5.222707 3.771191 5.335718 2.530266 3.099308 5.555613 6.698053 0.000000 5.090761 4.243875 5.381078 2.638512 4.849320 5.599801 2.158949 6.812043 1.105832 6.345109 7.530326 2.190810 7.192794 4.651039 4.578964 4.788571 6.044632 3.093328 2.524397 6.667518 7.597743 1.778529 0.000000 4.418948 3.181035 3.028316 4.471677 2.225306 3.299623 5.822758 4.293326 6.874887 1.098971 5.181292 8.280766 2.124910 2.566256 3.133771 4.056362 2.604692 6.039343 6.092487 5.083337 4.029060 6.832475 6.897880 0.000000 7.297567 5.584878 4.164022 5.804341 5.674578 2.824502 6.700841 2.205397 7.378445 5.686670 1.106266 8.516138 6.928605 5.086422 6.725491 3.213560 2.627578 6.289502 7.542243 3.118565 2.557424 6.741048 7.923776 4.827864 0.000000 7.676732 6.230038 4.607725 6.413734 6.792280 3.505148 6.981024 2.192778 7.721347 6.878409 1.104344 8.609296 8.124793 6.335912 7.842101 3.837267 3.816103 6.308673 7.795887 2.532591 2.534253 7.122106 8.462162 6.032197 1.784408 0.000000 7.196144 5.492689 4.176166 5.254890 5.972808 2.819813 5.830775 2.205013 6.324059 6.394851 1.106255 7.272932 7.729955 5.325203 6.929043 2.653977 3.173776 5.276238 6.780828 2.560761 3.117798 5.593523 7.025286 5.740245 1.788066 1.784694 0.000000 5.586748 5.472934 6.395098 4.168093 6.688982 6.864356 2.813549 7.739697 2.203041 8.074616 8.599482 1.105774 8.887864 6.709934 6.493858 6.123282 7.607435 3.179546 2.649590 7.236937 8.497201 3.115087 2.552800 8.559745 9.253112 9.334662 8.099401 0.000000 6.836540 6.228556 6.992404 4.614553 7.189749 7.093311 3.501520 7.954853 2.194844 8.652013 8.518527 1.104402 9.584698 6.934842 7.049091 6.157774 7.766677 3.817581 3.838758 7.523657 8.862797 2.529935 2.538063 9.067972 9.130650 9.270780 7.823548 1.785525 0.000000 6.047555 5.554510 6.006180 4.156037 6.885527 6.193205 2.807285 6.819696 2.203488 8.229342 7.493630 1.106126 9.243923 6.720973 6.960484 5.355583 7.048420 2.619805 3.194397 6.212122 7.689442 2.557879 3.116427 8.499687 8.252566 8.126409 6.883610 1.787042 1.785571 0.000000 5.143955 4.714256 5.104805 6.139033 3.525327 5.702790 7.416127 6.665150 8.470361 2.140715 7.610549 9.841407 1.095246 4.232449 3.776508 6.406710 5.066503 7.823162 7.383597 7.373318 6.247175 8.635648 8.263437 2.466955 7.206236 8.400424 8.205845 9.909591 10.628600 10.216177 0.000000 4.379078 4.085387 5.095718 5.263911 2.792854 5.831956 6.461912 7.072286 7.376173 2.146325 8.099422 8.713152 1.096544 3.656683 2.494887 6.268984 5.349460 7.086742 6.301351 7.642145 6.902210 7.680825 6.990482 3.113003 7.827963 9.010275 8.488728 8.682439 9.439806 9.243791 1.868022 0.000000 C9H19O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.1338609999999 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,6.3,12.4,13.1/rA:32S1P4OOCCCCCC3CCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s5;s8;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5014924 0.3980210 0.2700941 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= 7750 NPrTT= 36913 LenC2= 6944 LenP2D= 21196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.41D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1242.83911730460 -1242.90078205265 -0.061664748057 -1243.23157827310 -0.330796220446 -1243.23941811284 -0.007839839736 -1243.25922648682 -0.019808373983 -1243.26053302307 -0.001306536253 -1243.26066400690 -0.000130983828 -1243.26067055154 -0.000006544643 -1243.26067657020 -0.000006018656 -1243.26064104583 0.000035524367 -1243.26064138830 -0.000000342471 -1243.26064122875 0.000000159554 -1243.26064167981 -0.000000451061 -1243.26064169154 -0.000000011732 -1243.26064169231 -0.000000000765 -1243.26064169250 -0.000000000196 -1243.26064169254 -0.000000000032 -1243.26064169256 -0.000000000019 -1243.26064169 18 1.238457337251e+03 -5.043601294912e+03 1.505746384191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023846. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.52D-15 1.01D-09 XBig12= 2.35D+02 4.90D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.52D-15 1.01D-09 XBig12= 9.82D+01 1.67D+00. 96 vectors produced by pass 2 Test12= 7.52D-15 1.01D-09 XBig12= 4.50D-01 9.14D-02. 96 vectors produced by pass 3 Test12= 7.52D-15 1.01D-09 XBig12= 1.57D-04 1.43D-03. 48 vectors produced by pass 4 Test12= 7.52D-15 1.01D-09 XBig12= 7.51D-09 9.27D-06. 3 vectors produced by pass 5 Test12= 7.52D-15 1.01D-09 XBig12= 3.62D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 7.52D-15 1.01D-09 XBig12= 1.43D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.116 -9.360 166.532 -6.423 -11.463 124.783 232.969 -12.014 286.439 -8.786 -51.140 245.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1452.700S 2017-07-22T00:01:16.000+02:00 -88.04567 -76.47439 -18.78833 -18.78341 -9.95544 -9.95023 -9.93329 -9.92377 -9.90597 -9.90161 -9.90089 -9.89422 -9.89134 -7.64641 -6.44553 -5.67288 -5.65922 -5.65849 -4.66276 -4.66214 -4.65963 -0.94764 -0.91855 -0.74456 -0.71787 -0.71135 -0.67617 -0.63625 -0.61455 -0.61340 -0.53907 -0.53679 -0.52221 -0.50740 -0.45567 -0.44086 -0.43519 -0.42748 -0.41499 -0.39984 -0.39320 -0.38851 -0.36845 -0.36386 -0.35605 -0.35132 -0.32890 -0.32825 -0.32300 -0.31981 -0.31153 -0.30154 -0.29751 -0.29360 -0.27439 -0.25248 -0.24334 -0.23466 -0.20108 -0.19659 -0.05805 -0.03709 -0.00976 0.00954 0.04824 0.06787 0.07218 0.08123 0.09584 0.10632 0.11065 0.11496 0.11742 0.12346 0.12785 0.14090 0.14956 0.15760 0.16040 0.16959 0.17108 0.17273 0.17626 0.18056 0.18287 0.18675 0.20711 0.21015 0.21747 0.22072 0.22770 0.25166 0.25624 0.26453 0.27007 0.27263 0.27483 0.27667 0.29323 0.29635 0.30169 0.30997 0.31802 0.32496 0.32965 0.33084 0.33905 0.34394 0.35522 0.37710 0.40388 0.41817 0.42564 0.45095 0.45692 0.46674 0.48264 0.49030 0.50847 0.53675 0.54184 0.57420 0.58422 0.61908 0.63489 0.65429 0.67015 0.73366 0.77076 0.80966 0.82653 0.84970 0.86729 0.87384 0.88108 0.90426 0.93903 0.95366 0.95663 0.97641 0.98621 0.99242 1.03355 1.04058 1.04568 1.05684 1.07203 1.07774 1.08678 1.10909 1.11825 1.12531 1.13274 1.15918 1.17400 1.19009 1.19252 1.20915 1.29651 1.31480 1.35475 1.56029 1.70696 4.65675 4.70457 4.77080 5.14522 5.15808 5.24133 6.30712 7.30339 22.38468 22.47487 22.48509 22.58697 22.59054 22.59247 22.63908 22.64460 22.67871 41.45375 41.52613 166.68283 191.49005 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.227813 0.755632 -0.469559 -0.512436 -0.779127 -0.220141 -0.213861 -0.370672 -0.363695 0.038486 -0.679430 -0.677156 -0.540744 0.276245 0.291352 0.222619 0.190622 0.205647 0.231539 0.219782 0.219982 0.210540 0.216491 0.228025 0.209368 0.229532 0.210115 0.216241 0.225474 0.210810 0.223097 0.223036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S P O O C C C C C C C C C -0.227813 0.755632 -0.469559 -0.512436 -0.211529 0.193100 0.223325 0.069092 0.063336 0.266511 -0.030415 -0.024631 -0.094612 0.00000 -5.33139080e-02 1.06294795e+00 -1.39129006e+00 1.63116190e+02 -9.36043003e+00 1.66532027e+02 -6.42295330e+00 -1.14626187e+01 1.24782989e+02 -3.6230 0.0003 0.0005 0.0016 8.8974 10.4210 18.9923 31.6365 33.8983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8740 31.2514 33.2562 48.6439 54.3420 69.3324 79.6717 82.2708 114.4207 130.6467 143.0827 184.0055 199.1287 213.0665 215.6068 227.6576 247.4144 257.0615 334.2015 373.7628 381.4957 408.0747 423.3047 515.6712 615.7877 677.1285 684.1996 755.8399 760.9973 763.6273 874.9376 883.8612 883.9618 890.6576 896.4676 936.9296 946.0948 954.3466 963.4336 991.4766 1047.2724 1047.9520 1087.0200 1125.3846 1127.8535 1133.9491 1142.7748 1199.7707 1221.6115 1228.4168 1246.9213 1278.6568 1280.2046 1298.8518 1302.4157 1303.6157 1361.8433 1365.9990 1391.8964 1394.6660 1410.1386 1435.5884 1471.8450 1474.3028 1478.4992 1478.5662 1480.2763 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