Gaussian 09 GINC-KIMIK2023 CBGUSER 000244457 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 187.55879999999996 0 1 AuxInfo=1/0/N:10,11,8,9,5,13,7,6,12,4,1,3,2/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s4;s6;s6;s2s3;s1s12;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14562.inp" -scrdir="/scratch/" chk=000244457.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244457 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 35 16 16 12 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 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 7 12 12 5 7 8 9 6 14 15 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 13 31 32 1.766 1.4661 1.3723 1.2038 1.5475 1.5517 1.5356 1.5438 1.5461 1.1099 1.1095 1.5294 1.5362 1.1249 1.1028 1.1043 1.0965 1.1002 1.094 1.094 1.0968 1.0944 1.0973 1.095 1.1018 1.0956 1.0939 1.0944 1.508 1.112 1.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 7 5 5 5 7 7 8 4 4 4 6 6 14 5 5 5 10 10 11 2 2 2 4 4 17 4 4 4 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 3 1 1 1 12 12 31 2 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 9 8 9 9 6 14 15 14 15 15 10 11 16 11 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 13 13 12 31 32 31 32 32 118.1403 111.2772 113.1496 108.2382 107.0879 107.8955 109.0545 120.7172 108.0084 107.3631 107.1109 107.6956 104.8923 114.4371 112.0054 105.3934 110.7204 106.9385 106.7778 108.5396 102.5301 109.7121 112.4157 112.8836 110.2257 110.6492 111.4253 112.1822 107.0865 107.2922 107.9719 111.6712 110.87 111.7189 107.9988 107.2656 107.0969 111.8271 111.2241 111.2447 107.3194 108.0235 106.9741 110.8843 112.1895 111.5209 107.1402 107.4216 107.4385 123.737 107.3225 128.9318 108.9166 109.4096 109.508 110.4941 111.3309 107.1521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 12 12 12 7 7 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 14 14 14 15 15 15 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 12 12 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 17 18 3 13 6 14 15 6 14 15 6 14 15 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 16 10 11 16 10 11 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 31 32 1 31 32 -114.9903 125.8962 8.7779 -1.2675 179.7171 80.6133 -155.8123 -43.1817 -40.0138 83.5606 -163.8088 -160.993 -37.4186 75.212 61.8132 174.5107 -60.0368 -174.0557 -61.3582 64.0943 -56.7863 55.9111 -178.6364 -56.5151 62.5089 -176.2967 -179.4933 -60.4694 60.7251 64.0011 -176.975 -55.7806 58.6849 -61.8023 178.8215 179.2092 58.722 -60.6541 -64.8013 174.7115 55.3353 -42.4273 84.6433 -159.6227 -166.4262 -39.3556 76.3784 81.2104 -151.7191 -35.9851 69.5495 -170.479 -51.3354 -58.1785 61.7929 -179.0634 -174.1437 -54.1722 64.9714 173.7158 -66.5294 54.051 -57.2391 62.5157 -176.9039 58.8259 178.5807 -60.8389 -166.9172 72.8762 -46.0673 14.1354 -106.0712 134.9853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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= 7260 NPrTT= 35309 LenC2= 6771 LenP2D= 22510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.84D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00114 0.00218 0.00254 0.00300 0.00361 0.00462 0.00613 0.01528 0.02192 0.03065 0.03395 0.04275 0.04500 0.04789 0.04909 0.05110 0.05200 0.05295 0.05346 0.05400 0.05449 0.05494 0.05517 0.05585 0.05611 0.05659 0.05875 0.06713 0.07129 0.07356 0.10123 0.11631 0.13660 0.13965 0.15047 0.15356 0.15503 0.15799 0.15886 0.15915 0.16000 0.16002 0.16013 0.16041 0.16048 0.16126 0.16164 0.16290 0.16404 0.16615 0.18350 0.21285 0.22377 0.23215 0.24353 0.24985 0.25282 0.26803 0.27898 0.28222 0.28601 0.28966 0.29148 0.29543 0.30127 0.31383 0.31913 0.32416 0.32597 0.32666 0.32857 0.33261 0.33437 0.33590 0.33875 0.33919 0.34095 0.34158 0.34208 0.34269 0.34323 0.34340 0.34376 0.34477 0.34794 0.38683 0.42614 0.51668 0.95877 RFO step: Lambda=-5.67402907D-10. 1 2 0.00006736 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.51381 2.83576 2.63360 2.35269 2.96581 2.93113 2.93390 2.94108 2.95871 2.09729 2.09744 2.92796 2.93204 2.10177 2.08796 2.08126 2.08637 2.08606 2.09232 2.08916 2.08605 2.09150 2.09153 2.09073 2.08703 2.09110 2.08528 2.09126 2.88448 2.08089 2.07640 2.07033 1.94932 1.98989 1.87771 1.85901 1.89652 1.88908 2.14875 1.86283 1.85724 1.85505 1.88090 1.83735 2.02242 1.98361 1.80792 1.93395 1.85162 1.84526 1.92900 1.82409 1.89022 1.92556 1.96532 1.92417 1.92534 1.96177 1.92627 1.88505 1.87894 1.88386 1.92194 1.94057 1.94083 1.89100 1.88579 1.88190 1.95343 1.91660 1.95544 1.86459 1.88759 1.88258 1.92234 1.95985 1.94182 1.87316 1.87989 1.88360 2.18891 1.86658 2.22730 1.95858 1.86630 1.88246 1.91531 1.92627 1.91352 -2.10435 2.10734 0.05614 0.04007 -3.07336 1.40371 -2.73143 -0.77593 -0.70464 1.44340 -2.88428 -2.79969 -0.65165 1.30385 1.15686 -3.11764 -0.95970 -2.94331 -0.93463 1.22331 -0.91174 1.09694 -3.02830 -0.95496 1.14997 -3.02915 -3.11296 -1.00803 1.09604 1.13368 -3.04457 -0.94050 1.16134 -0.93479 -3.03206 -3.00862 1.17843 -0.91883 -0.99647 -3.09261 1.09331 -0.90002 1.36979 -2.91988 -3.05159 -0.78178 1.21174 1.26907 -2.74431 -0.75079 1.24684 -2.96854 -0.87690 -1.04655 1.02126 3.11289 -3.04130 -0.97349 1.11815 2.92386 -1.27282 0.84056 -1.04603 1.04047 -3.12933 0.95271 3.03921 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0.00001 0.00001 0.00002 0.00002 0.00010 0.00009 0.00011 0.00010 0.00009 0.00012 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00013 -0.00012 -0.00013 0.00006 0.00006 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00006 0.00007 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00006 -0.00001 -0.00003 -0.00005 -0.00001 3.51377 2.83575 2.63363 2.35268 2.96580 2.93113 2.93391 2.94109 2.95870 2.09729 2.09744 2.92797 2.93204 2.10177 2.08796 2.08126 2.08637 2.08606 2.09232 2.08916 2.08605 2.09150 2.09153 2.09073 2.08703 2.09110 2.08528 2.09126 2.88448 2.08090 2.07640 2.07032 1.94932 1.98990 1.87770 1.85901 1.89652 1.88908 2.14874 1.86284 1.85724 1.85506 1.88090 1.83735 2.02242 1.98361 1.80793 1.93395 1.85161 1.84526 1.92899 1.82410 1.89021 1.92556 1.96533 1.92418 1.92533 1.96177 1.92627 1.88505 1.87894 1.88386 1.92194 1.94057 1.94084 1.89100 1.88580 1.88189 1.95343 1.91659 1.95544 1.86459 1.88759 1.88260 1.92234 1.95985 1.94182 1.87317 1.87989 1.88360 2.18892 1.86656 2.22732 1.95860 1.86632 1.88248 1.91528 1.92625 1.91351 -2.10448 2.10721 0.05601 0.04012 -3.07330 1.40370 -2.73144 -0.77593 -0.70466 1.44339 -2.88429 -2.79970 -0.65166 1.30385 1.15687 -3.11763 -0.95968 -2.94330 -0.93462 1.22334 -0.91172 1.09696 -3.02827 -0.95490 1.15003 -3.02908 -3.11290 -1.00797 1.09610 1.13374 -3.04451 -0.94045 1.16134 -0.93479 -3.03206 -3.00863 1.17843 -0.91883 -0.99648 -3.09261 1.09331 -0.90003 1.36978 -2.91988 -3.05160 -0.78179 1.21174 1.26906 -2.74432 -0.75080 1.24686 -2.96852 -0.87688 -1.04653 1.02128 3.11292 -3.04127 -0.97347 1.11817 2.92386 -1.27281 0.84057 -1.04603 1.04048 -3.12933 0.95271 3.03922 -1.13059 -2.85148 1.35934 -0.75131 0.31909 -1.75327 2.41926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000389 0.000067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.637090e-10 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 7 12 12 5 7 8 9 6 14 15 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 13 31 32 1.8594 1.5006 1.3936 1.245 1.5694 1.5511 1.5526 1.5564 1.5657 1.1098 1.1099 1.5494 1.5516 1.1122 1.1049 1.1014 1.1041 1.1039 1.1072 1.1055 1.1039 1.1068 1.1068 1.1064 1.1044 1.1066 1.1035 1.1066 1.5264 1.1012 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 7 5 5 5 7 7 8 4 4 4 6 6 14 5 5 5 10 10 11 2 2 2 4 4 17 4 4 4 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 3 1 1 1 12 12 31 2 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 9 8 9 9 6 14 15 14 15 15 10 11 16 11 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 13 13 12 31 32 31 32 32 118.6211 111.6876 114.0125 107.5848 106.5132 108.6624 108.2364 123.1144 106.7325 106.4122 106.2868 107.7674 105.2722 115.8761 113.6527 103.5861 110.8071 106.0898 105.7253 110.5238 104.5128 108.3017 110.3263 112.6047 110.2469 110.3138 112.4014 110.3671 108.0052 107.6551 107.9374 110.119 111.1865 111.2016 108.3465 108.048 107.8247 111.9234 109.813 112.0386 106.8331 108.1508 107.8639 110.1419 112.2909 111.2582 107.3242 107.7097 107.9224 125.4155 106.9472 127.6149 112.2184 106.9309 107.8571 109.7391 110.3671 109.6367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 12 7 7 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 14 14 14 15 15 15 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 7 7 7 12 12 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 4 17 18 3 13 6 14 15 6 14 15 6 14 15 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 16 10 11 16 10 11 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 31 32 1 31 -120.5705 120.7415 3.2165 2.2956 -176.0907 80.4269 -156.4993 -44.4573 -40.373 82.7008 -165.2572 -160.4106 -37.3367 74.7052 66.2833 -178.6278 -54.9866 -168.6395 -53.5506 70.0906 -52.2389 62.8501 -173.5088 -54.7153 65.8883 -173.5574 -178.3595 -57.7559 62.7985 64.9553 -174.441 -53.8867 66.5401 -53.5596 -173.7241 -172.3811 67.5192 -52.6453 -57.0936 -177.1933 62.6422 -51.5675 78.483 -167.2966 -174.8434 -44.7929 69.4275 72.7123 -157.2372 -43.0168 71.4388 -170.0845 -50.2428 -59.9628 58.5139 178.3557 -174.2534 -55.7767 64.065 167.5247 -72.9273 48.1605 -59.9333 59.6146 -179.2976 54.5862 174.1341 -64.7781 -163.3759 77.8877 -43.0466 18.2844 -100.452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:10,11,8,9,5,13,7,6,12,4,1,3,2/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s4;s6;s6;s2s3;s1s12;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.868680 0.000000 2.946618 2.273204 0.000000 5.889401 2.450333 3.790508 0.000000 5.447414 2.961692 3.649395 1.547510 0.000000 5.917109 4.011447 3.866973 2.688813 1.546147 0.000000 5.088922 1.466141 2.748013 1.551716 2.558394 3.412154 0.000000 7.262162 3.773846 4.837554 1.535595 2.573185 3.087869 2.483182 0.000000 6.310180 2.839865 4.769915 1.543834 2.504723 3.944268 2.502698 2.507867 0.000000 5.835404 4.007617 3.297245 3.129054 2.585784 1.529432 3.223120 3.288363 4.630119 0.000000 7.431329 5.319590 5.366607 3.453401 2.555507 1.536246 4.508004 3.264376 4.542376 2.522264 0.000000 2.668271 1.372297 1.203845 3.453695 3.473959 4.155375 2.435282 4.737028 4.076031 3.951038 5.637426 0.000000 1.765994 2.321581 2.450519 4.568232 4.481148 5.314577 3.712209 5.986464 4.789599 5.324249 6.792139 1.508035 0.000000 6.121813 3.764051 4.667159 2.165316 1.109876 2.152251 3.465548 2.999181 2.537845 3.494657 2.609924 4.364630 5.157811 0.000000 4.405753 2.461620 3.028209 2.156521 1.109511 2.159734 2.634580 3.485488 2.838441 2.989501 3.441570 2.704445 3.513687 1.759487 0.000000 5.544490 4.418368 3.951376 3.549061 2.139952 1.124924 4.148662 4.170637 4.641974 2.146424 2.150164 4.280797 5.240964 2.544434 2.280222 0.000000 5.742301 2.016781 3.512391 2.220175 3.530704 4.420814 1.102835 2.762693 2.739504 4.145142 5.369618 3.112199 4.230789 4.318022 3.662101 5.223886 0.000000 5.058825 2.112187 2.290824 2.227120 2.848582 3.185082 1.104327 2.793043 3.494534 2.523896 4.341857 2.497589 3.971794 3.905010 2.945234 3.903964 1.810492 0.000000 7.972863 4.608574 5.696248 2.178938 2.805448 3.238498 3.457165 1.096454 2.785007 3.786647 2.946966 5.568241 6.735900 2.838936 3.851619 4.279005 3.779989 3.801259 0.000000 7.323484 4.116414 4.659271 2.191529 2.865242 2.828853 2.734951 1.100209 3.481975 2.606965 2.974658 4.834965 6.223910 3.488244 3.761222 3.945625 3.116725 2.587933 1.766790 0.000000 7.787704 4.065193 5.351227 2.196196 3.530697 4.153536 2.745656 1.093957 2.740144 4.183080 4.326444 5.166234 6.376125 3.931392 4.326543 5.230008 2.568929 3.163552 1.764094 1.774805 0.000000 7.069242 3.843379 5.637551 2.197161 2.748784 4.107859 3.477781 2.807496 1.093958 5.055680 4.386935 4.989715 5.640583 2.330361 3.251471 4.767137 3.767718 4.373396 2.639566 3.829294 3.133213 0.000000 5.572297 2.462281 4.512831 2.189270 2.763712 4.299319 2.733892 3.471751 1.096817 5.014385 5.124971 3.617033 4.023643 2.802802 2.658098 4.780280 3.042688 3.759957 3.808698 4.339290 3.738282 1.772362 0.000000 6.909290 3.216062 5.290492 2.198123 3.478850 4.822893 2.761603 2.732222 1.094443 5.302322 5.354848 4.567861 5.268870 3.588957 3.823043 5.612068 2.541975 3.796414 3.104781 3.747738 2.507886 1.762173 1.762561 0.000000 6.523143 4.137996 3.758249 2.964039 2.942507 2.188905 3.021076 2.675223 4.499823 1.097333 2.777398 4.337289 5.800399 3.831151 3.554009 3.083453 3.729277 2.296101 3.278238 1.767170 3.428820 4.956632 5.070061 4.983772 0.000000 6.363118 5.016673 3.959032 4.202857 3.526891 2.179615 4.287613 4.223021 5.693185 1.094991 2.796041 4.782662 6.105226 4.317460 3.883785 2.447980 5.179988 3.494923 4.606088 3.415109 5.110378 6.049435 6.072593 6.378716 1.765943 0.000000 4.870341 3.370969 2.243920 3.236127 2.797481 2.185002 2.862267 3.744979 4.673298 1.101767 3.490204 3.048015 4.430647 3.843796 2.813515 2.523659 3.808903 2.039364 4.434041 3.194943 4.518949 5.283584 4.860708 5.313420 1.779376 1.765588 0.000000 7.914057 6.142300 5.841582 4.440738 3.507208 2.181822 5.330460 4.165900 5.612885 2.756819 1.095587 6.290159 7.469136 3.629588 4.266313 2.477052 6.206675 4.982392 3.886866 3.661261 5.190693 5.482507 6.170005 6.408877 3.086966 2.581617 3.781256 0.000000 8.011693 5.430456 5.711098 3.282298 2.884219 2.196831 4.384479 2.622759 4.358394 2.817366 1.093913 5.943672 7.189355 2.971575 3.925526 3.088482 5.073411 4.259698 2.181671 2.296462 3.586915 4.192491 5.134790 4.995918 2.627521 3.201084 3.824636 1.761637 0.000000 7.755862 5.725733 5.998369 3.808673 2.777318 2.188927 5.066719 3.762909 4.578560 3.483722 1.094437 6.109414 7.103239 2.375727 3.611004 2.499330 5.923692 5.091078 3.212365 3.747813 4.803457 4.188867 5.103350 5.463717 3.802430 3.787434 4.343157 1.765246 1.764088 0.000000 2.379144 2.704619 3.089451 5.124873 5.311589 6.218265 4.083001 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4.903381 2.720506 2.793978 1.106774 5.509717 5.469861 4.485870 5.152183 3.610378 3.791534 5.626877 2.526497 3.780741 3.209321 3.789862 2.522154 1.790341 1.786477 0.000000 6.729099 4.242011 3.789140 3.179306 3.019753 2.214994 3.143254 3.064465 4.733829 1.106789 2.825976 4.402721 5.899946 3.941936 3.543748 3.088135 3.828738 2.341623 3.648923 2.234042 3.877376 5.185115 5.235773 5.267851 0.000000 6.802934 5.236211 4.253866 4.381531 3.571672 2.187873 4.491268 4.521651 5.847752 1.106368 2.781811 5.054107 6.409974 4.338114 3.882626 2.441103 5.365477 3.697590 4.851545 3.813520 5.477461 6.186184 6.149113 6.586324 1.777142 0.000000 5.158308 3.613259 2.484599 3.474047 2.862715 2.214625 3.149507 4.097092 4.876137 1.104410 3.527742 3.280523 4.654888 3.882620 2.791269 2.528899 4.103520 2.335137 4.721622 3.619968 4.931121 5.480366 4.996460 5.544219 1.790607 1.787013 0.000000 8.474512 6.316707 6.155528 4.531709 3.550072 2.194143 5.416364 4.314494 5.695322 2.799031 1.106563 6.576736 7.842209 3.670455 4.303959 2.434623 6.234569 5.047626 4.015742 3.878627 5.375563 5.553346 6.160274 6.557120 3.171228 2.570851 3.811438 0.000000 8.472777 5.561941 5.900580 3.390904 2.998413 2.218983 4.397724 2.729897 4.544060 2.827935 1.103482 6.142196 7.483387 3.173744 4.022799 3.085994 5.004832 4.199984 2.370382 2.328580 3.719266 4.390418 5.258632 5.234410 2.652316 3.147680 3.857109 1.780273 0.000000 8.380457 5.844814 6.313952 3.756982 2.794365 2.208421 5.030855 3.653423 4.528106 3.523446 1.106646 6.392551 7.511310 2.415565 3.687980 2.520005 5.806109 5.037771 3.055792 3.695559 4.694038 4.133306 4.998313 5.453058 3.848751 3.799364 4.390667 1.787222 1.787152 0.000000 2.421277 2.753634 3.079550 5.252292 5.579981 6.525271 4.134214 6.559365 5.322992 6.312901 7.971904 2.162823 1.101162 6.289269 4.752913 6.688937 4.371658 4.415937 7.422421 6.842441 6.675399 6.358771 4.685555 5.366699 6.509898 7.197978 5.415182 8.697018 8.191027 8.357522 0.000000 2.432657 2.488097 3.268019 4.593121 4.586332 5.672353 3.963957 6.091680 4.464256 5.854085 7.096100 2.169024 1.098786 5.078906 3.624337 5.666225 4.497367 4.420417 6.755211 6.525639 6.395460 5.348552 3.592465 4.795120 6.257804 6.747842 5.073819 7.852092 7.480329 7.292542 1.798083 0.000000 1.0486609 0.3309550 0.2868237 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35309 LenC2= 6715 LenP2D= 22187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.01D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1001.78928856422 -1001.80952091784 -0.020232353622 -1002.03528524859 -0.225764330749 -1001.09462842355 0.940656825035 -1002.04039266134 -0.945764237791 -1002.14945290415 -0.109060242807 -1002.15152574590 -0.002072841749 -1002.15171742320 -0.000191677296 -1002.15174128836 -0.000023865159 -1002.15185057730 -0.000109288949 -1002.15185085774 -0.000000280434 -1002.15185099616 -0.000000138421 -1002.15185129224 -0.000000296080 -1002.15185136891 -0.000000076666 -1002.15185137042 -0.000000001511 -1002.15185137052 -0.000000000105 -1002.15185137053 -0.000000000005 -1002.15185137 17 9.988499371623e+02 -4.316348542110e+03 1.335590216960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.13073442e-01 1.11973855e+00 -1.76606036e-02 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 17 8 8 6 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 0.023567733 -0.031679228 -0.015266898 0.004216600 0.013030651 -0.007728893 -0.000663195 -0.057793029 0.032664450 0.001748004 0.006209156 0.004715244 0.004018961 -0.002168636 -0.008884706 -0.000760888 -0.007395123 -0.007529212 -0.004648392 0.003326833 0.005809571 -0.005148709 -0.003759894 0.002757871 0.002892574 0.000693156 -0.002153392 0.009610030 -0.004649799 0.002512746 -0.002381901 -0.002393660 0.000056100 0.002339502 0.048348995 -0.024937268 -0.004072803 0.029667038 -0.002052659 0.000324447 0.000639413 0.000681258 -0.000373174 0.001547212 -0.000668355 -0.002716302 0.005106982 0.005395373 -0.006592821 0.001049255 0.003044022 -0.000089406 0.003370955 -0.001246768 -0.004425976 0.001599673 -0.002837339 -0.001575586 0.002763241 0.001903346 0.002667894 0.007198822 0.003717945 -0.006962374 -0.000954790 -0.003095936 0.003163293 -0.000633937 -0.003813730 0.001046150 0.005935726 0.006018648 -0.000959334 -0.001316758 0.003880259 -0.003340270 -0.006667901 0.000866600 0.000523589 -0.002243492 0.000378748 -0.001679520 -0.006854066 0.001664804 -0.002088209 0.003212978 0.004291696 -0.002855763 0.001821069 -0.007277943 -0.004967015 -0.004022501 -0.000115608 0.000182861 -0.002988341 0.007250028 0.057793029 0.010986114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.16697068354 -1002.16698881274 -0.000018129201 -1002.16698886503 -0.000000052287 -1002.16698886222 0.000000002816 -1002.16698894534 -0.000000083129 -1002.16698894601 -0.000000000668 -1002.16698894602 -0.000000000009 -1002.16698894605 -0.000000000026 -1002.16698895 8 9.980918535381e+02 -4.260604846399e+03 1.308219388175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698107 -18.817716 -18.776408 -10.047291 -9.976107 -9.956447 -9.925296 -9.900685 -9.891373 -9.890987 -9.885320 -9.877600 -9.872545 -9.176677 -7.003222 -6.988335 -6.988205 -1.020226 -0.946499 -0.785817 -0.757319 -0.709526 -0.679732 -0.627370 -0.622028 -0.609586 -0.606128 -0.528269 -0.507881 -0.475176 -0.466249 -0.449702 -0.429437 -0.417611 -0.412694 -0.394654 -0.386523 -0.373467 -0.369929 -0.365104 -0.355551 -0.352207 -0.340574 -0.327793 -0.322355 -0.317942 -0.310518 -0.297745 -0.296588 -0.280946 -0.271017 -0.264436 -0.261693 -0.258530 -0.253961 -0.244123 -0.064434 -0.031334 0.051888 0.061623 0.086043 0.095510 0.098417 0.103992 0.111047 0.123767 0.126820 0.132909 0.135909 0.139045 0.141533 0.147920 0.151501 0.158016 0.164193 0.174819 0.179854 0.185731 0.190894 0.196119 0.199296 0.210274 0.211440 0.222862 0.230234 0.235756 0.243659 0.257827 0.265723 0.278729 0.283966 0.291911 0.298956 0.313785 0.314607 0.333547 0.335286 0.342570 0.349528 0.362581 0.363396 0.387364 0.390938 0.403152 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22403 0.97408 1.01220 1.08703 0.92273 1.79672 1.78918 1.80129 0.22814 0.22862 0.22778 0.84281 0.74843 0.90105 0.86008 0.68669 0.94131 1.13240 0.85930 0.94852 0.89914 1.06207 1.16672 1.18762 0.26746 0.34047 0.41006 1.13255 0.85912 0.97911 0.85514 1.22332 1.07350 1.07636 0.41660 0.26431 0.33409 1.17441 0.81404 0.72906 0.47699 0.83733 0.86449 0.85370 -0.02548 -0.01340 -0.04125 1.17434 0.81413 0.72132 0.67329 0.91462 0.85478 0.87328 0.18212 0.05842 0.17520 1.17437 0.81416 0.72350 0.55994 0.84820 0.86388 0.88262 0.01640 0.09082 0.04413 1.17447 0.81399 0.74596 0.67356 0.75615 0.99280 0.82000 0.04823 0.23078 0.11570 1.17425 0.81426 0.72230 0.72395 0.89247 0.91975 0.89411 0.18898 0.22089 0.19423 1.17427 0.81425 0.72487 0.71201 0.92448 0.87405 0.90182 0.23004 0.16725 0.20652 1.17424 0.81430 0.72171 0.71436 0.92483 0.90546 0.87685 0.22270 0.21578 0.16309 1.17427 0.81432 0.72508 0.69673 0.86661 0.91741 0.91559 0.14143 0.22852 0.24239 1.17465 0.81407 0.81095 0.19304 0.81928 0.80778 0.80942 0.04828 0.08836 0.08668 1.17435 0.81411 0.72617 0.83737 0.87763 0.81696 0.93277 0.16964 0.13796 0.20545 0.51393 0.29273 0.51514 0.27705 0.51710 0.29429 0.51499 0.26270 0.51179 0.21572 0.51093 0.26185 0.51306 0.27142 0.51080 0.28179 0.51112 0.27654 0.51053 0.25563 0.51134 0.28138 0.51355 0.29717 0.51118 0.27983 0.50903 0.22690 0.51123 0.27675 0.51472 0.25757 0.51200 0.27959 0.50337 0.20459 0.50439 0.20603 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 Cl O O C 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 -0.016007 -0.273768 -0.214096 0.330105 -0.441512 -0.018013 -0.371628 -0.745191 -0.729559 -0.733318 -0.722347 0.347485 -0.692410 0.193336 0.207813 0.188615 0.222302 0.272488 0.227217 0.215520 0.207409 0.212337 0.233836 0.207282 0.189282 0.208988 0.264071 0.212024 0.227711 0.208412 0.292034 0.289579 0.00000 -8.47613187e-01 1.18666171e+00 3.23176330e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1544 3.0162 0.0821 3.7075 -93.0766 -90.5546 -87.7595 8.5544 0.6919 0.8699 -2.6130 -0.0911 2.7041 8.5544 0.6919 0.8699 -60.6127 40.6900 67.8538 -22.5843 45.1998 27.8260 -18.5384 19.8326 23.9778 -3.8941 -3625.4659 -1108.5591 -641.2313 159.6281 424.2405 84.2102 -12.0221 365.8942 -32.3703 -772.8504 -714.2252 -293.0288 -29.7923 112.3544 35.7472 0 -1002.1669889 5.291E-9 6.553E-6 -1.9427199,-0.0677067,2.0104265,6.3600023,0.5143886,0.6467784 C01 [X(C10H19Cl1O2)] -0.8476132 1.1866617 0.0323176 @ -0.000001261 0.000013602 0.000001906 -0.000007371 0.000009690 0.000005191 -0.000001480 -0.000003483 -0.000001203 0.000002812 -0.000008704 0.000004364 -0.000000320 0.000006319 -0.000001639 0.000001446 0.000004359 -0.000013012 -0.000001168 -0.000004195 0.000006460 -0.000004587 -0.000005420 0.000006514 0.000000803 0.000007539 0.000009239 0.000003954 -0.000007597 -0.000006897 -0.000001950 0.000000095 -0.000009411 0.000006742 -0.000006925 0.000004589 0.000007072 -0.000002229 0.000000417 0.000001889 0.000007655 -0.000000895 0.000001955 0.000006530 -0.000001477 0.000001460 0.000004755 -0.000011917 -0.000001922 -0.000007172 0.000009483 -0.000000939 -0.000007689 0.000000721 -0.000000463 -0.000003674 0.000002747 -0.000001447 -0.000009274 0.000000255 -0.000001717 -0.000007612 0.000008919 0.000000223 0.000005601 0.000009753 0.000002062 0.000007819 0.000010845 0.000000658 0.000001198 0.000014656 -0.000002352 -0.000009156 -0.000008561 -0.000002935 -0.000005134 -0.000016928 -0.000001787 -0.000002212 -0.000010622 0.000000314 -0.000001002 -0.000016471 -0.000001287 -0.000003695 -0.000008201 0.000001252 0.000004640 -0.000010394 -0.000000906 0.000004536 0.000011761 0.000001250 0.000010835 0.000009810 187.55879999999996 AuxInfo=1/0/N:10,11,8,9,5,13,7,6,12,4,1,3,2/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s4;s6;s6;s2s3;s1s12;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244457 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:10,11,8,9,5,13,7,6,12,4,1,3,2/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s4;s6;s6;s2s3;s1s12;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15546.inp" -scrdir="/scratch/" chk=000244457-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 000244457 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 35 16 16 12 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 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000886 0.000133 0.138840 0.029475 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.241785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.1266311401 176 400 176 56 56 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 0 187.55879999999996 AuxInfo=1/0/N:10,11,8,9,5,13,7,6,12,4,1,3,2/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s4;s6;s6;s2s3;s1s12;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.010640 0.000000 3.106190 2.345884 0.000000 6.169532 2.507952 3.956796 0.000000 5.866312 3.084436 3.884071 1.569440 0.000000 6.432750 4.178424 4.173656 2.756691 1.565681 0.000000 5.289002 1.500620 2.850420 1.551088 2.582289 3.486591 0.000000 7.570782 3.825624 5.034293 1.552551 2.618524 3.199990 2.487017 0.000000 6.503835 2.871072 4.899471 1.556353 2.522159 3.995979 2.524490 2.518921 0.000000 6.182153 4.184558 3.502982 3.316445 2.639974 1.549409 3.397757 3.598421 4.798466 0.000000 7.979839 5.467422 5.650076 3.503899 2.609198 1.551567 4.537159 3.320698 4.609503 2.552635 0.000000 2.816710 1.393641 1.244987 3.573417 3.694641 4.435572 2.489508 4.862253 4.154111 4.151227 5.901531 0.000000 1.859427 2.347826 2.489911 4.715331 4.776922 5.669662 3.774267 6.121692 4.886133 5.555016 7.154128 1.526401 0.000000 6.552978 3.870724 4.899132 2.167451 1.109838 2.158179 3.475463 3.018627 2.527643 3.543296 2.693120 4.580114 5.468699 0.000000 4.835402 2.590748 3.251396 2.163197 1.109919 2.178040 2.655822 3.519895 2.835334 2.973929 3.506064 2.944379 3.852750 1.764256 0.000000 6.215451 4.634146 4.383251 3.588200 2.122849 1.112210 4.254877 4.245138 4.631005 2.143096 2.140040 4.667665 5.723560 2.462949 2.303260 0.000000 5.924099 2.074526 3.589015 2.194837 3.542026 4.457627 1.104899 2.665125 2.787918 4.300607 5.330627 3.155455 4.279191 4.316523 3.701417 5.302158 0.000000 5.247327 2.121983 2.361180 2.220831 2.825588 3.223828 1.101354 2.838016 3.507153 2.670054 4.333874 2.521114 4.008136 3.878280 2.905793 3.998609 1.809981 0.000000 8.316824 4.673095 5.909490 2.195337 2.835577 3.317530 3.465622 1.104059 2.798500 4.054271 2.996325 5.716226 6.909810 2.846780 3.874123 4.290343 3.705759 3.834651 0.000000 7.693660 4.183787 4.887729 2.221547 2.953548 3.009746 2.731583 1.103895 3.504662 3.002987 3.064765 4.988529 6.391781 3.558011 3.841988 4.120145 2.970177 2.636853 1.786332 0.000000 8.000881 4.062214 5.508540 2.198377 3.567728 4.280793 2.745224 1.107208 2.708162 4.540127 4.402757 5.226276 6.409971 3.931813 4.344491 5.319046 2.455421 3.244810 1.785034 1.788111 0.000000 7.400182 3.931492 5.837744 2.197298 2.809129 4.169799 3.490051 2.730783 1.105535 5.220224 4.454785 5.153997 5.862615 2.385202 3.328091 4.764159 3.760114 4.373812 2.553051 3.782717 2.988151 0.000000 5.767028 2.589217 4.666765 2.209668 2.714893 4.279095 2.841258 3.496408 1.103892 5.108017 5.122154 3.750474 4.190450 2.686167 2.596232 4.688358 3.249784 3.819909 3.796183 4.383527 3.751975 1.791383 0.000000 6.908571 3.099492 5.297602 2.212034 3.504390 4.903381 2.720506 2.793978 1.106774 5.509717 5.469862 4.485870 5.152183 3.610377 3.791533 5.626877 2.526498 3.780741 3.209321 3.789863 2.522154 1.790341 1.786477 0.000000 6.729099 4.242011 3.789140 3.179305 3.019752 2.214994 3.143254 3.064464 4.733829 1.106790 2.825976 4.402721 5.899947 3.941936 3.543748 3.088135 3.828738 2.341623 3.648923 2.234042 3.877376 5.185114 5.235773 5.267851 0.000000 6.802934 5.236211 4.253867 4.381531 3.571673 2.187874 4.491269 4.521651 5.847753 1.106369 2.781811 5.054107 6.409975 4.338114 3.882627 2.441103 5.365477 3.697590 4.851545 3.813520 5.477461 6.186184 6.149113 6.586324 1.777143 0.000000 5.158307 3.613258 2.484599 3.474046 2.862714 2.214625 3.149507 4.097092 4.876136 1.104410 3.527742 3.280522 4.654888 3.882619 2.791269 2.528899 4.103519 2.335137 4.721622 3.619968 4.931121 5.480366 4.996460 5.544219 1.790607 1.787014 0.000000 8.474512 6.316708 6.155529 4.531709 3.550071 2.194143 5.416365 4.314494 5.695323 2.799032 1.106563 6.576736 7.842209 3.670455 4.303959 2.434623 6.234569 5.047626 4.015743 3.878627 5.375564 5.553346 6.160274 6.557120 3.171228 2.570852 3.811439 0.000000 8.472776 5.561941 5.900580 3.390904 2.998412 2.218983 4.397724 2.729896 4.544060 2.827934 1.103482 6.142195 7.483388 3.173745 4.022798 3.085994 5.004831 4.199984 2.370382 2.328580 3.719266 4.390418 5.258632 5.234409 2.652315 3.147680 3.857108 1.780273 0.000000 8.380457 5.844815 6.313952 3.756983 2.794365 2.208421 5.030855 3.653424 4.528107 3.523446 1.106647 6.392551 7.511311 2.415566 3.687980 2.520006 5.806109 5.037771 3.055793 3.695559 4.694039 4.133306 4.998313 5.453058 3.848752 3.799364 4.390667 1.787222 1.787152 0.000000 2.421277 2.753634 3.079549 5.252292 5.579981 6.525272 4.134215 6.559365 5.322992 6.312901 7.971904 2.162824 1.101162 6.289268 4.752913 6.688938 4.371658 4.415937 7.422421 6.842441 6.675399 6.358771 4.685556 5.366699 6.509897 7.197979 5.415181 8.697019 8.191027 8.357522 0.000000 2.432656 2.488098 3.268019 4.593121 4.586333 5.672354 3.963959 6.091680 4.464256 5.854086 7.096101 2.169024 1.098786 5.078906 3.624338 5.666225 4.497368 4.420417 6.755211 6.525640 6.395461 5.348553 3.592465 4.795121 6.257804 6.747843 5.073819 7.852093 7.480329 7.292543 1.798083 0.000000 C10H19ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:10,11,8,9,5,13,7,6,12,4,1,3,2/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s4;s6;s6;s2s3;s1s12;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0486609 0.3309550 0.2868237 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= 7260 NPrTT= 35309 LenC2= 6715 LenP2D= 22187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.01D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1001.81067883990 -1001.78773923875 0.022939601151 -1002.00091812426 -0.213178885512 -1001.30273666181 0.698181462457 -1002.10671347251 -0.803976810701 -1002.16386316325 -0.057149690741 -1002.16670780059 -0.002844637339 -1002.16701496675 -0.000307166165 -1002.16703316807 -0.000018201317 -1002.16702155429 0.000011613779 -1002.16702182560 -0.000000271308 -1002.16702188506 -0.000000059464 -1002.16702212065 -0.000000235586 -1002.16702220036 -0.000000079715 -1002.16702220200 -0.000000001635 -1002.16702220212 -0.000000000124 -1002.16702220216 -0.000000000039 -1002.16702220 17 9.980915755358e+02 -4.260604390692e+03 1.308219161814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. 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= 15576 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= 6.79D-15 1.01D-09 XBig12= 1.33D+02 3.22D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.79D-15 1.01D-09 XBig12= 8.43D+01 2.48D+00. 96 vectors produced by pass 2 Test12= 6.79D-15 1.01D-09 XBig12= 1.46D-01 4.90D-02. 96 vectors produced by pass 3 Test12= 6.79D-15 1.01D-09 XBig12= 4.23D-05 5.94D-04. 43 vectors produced by pass 4 Test12= 6.79D-15 1.01D-09 XBig12= 2.95D-09 4.45D-06. 3 vectors produced by pass 5 Test12= 6.79D-15 1.01D-09 XBig12= 1.89D-13 5.82D-08. 1 vectors produced by pass 6 Test12= 6.79D-15 1.01D-09 XBig12= 1.07D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.201 -8.321 125.929 -3.662 -2.016 99.889 200.423 -24.031 217.662 -7.272 -11.125 168.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.500S 2018-01-24T13:16:49.000+01:00 -100.69810 -18.81773 -18.77642 -10.04730 -9.97611 -9.95646 -9.92532 -9.90068 -9.89137 -9.89101 -9.88533 -9.87760 -9.87254 -9.17667 -7.00322 -6.98833 -6.98820 -1.02023 -0.94650 -0.78582 -0.75733 -0.70953 -0.67974 -0.62738 -0.62204 -0.60959 -0.60612 -0.52827 -0.50788 -0.47518 -0.46625 -0.44970 -0.42944 -0.41762 -0.41269 -0.39466 -0.38653 -0.37347 -0.36993 -0.36511 -0.35555 -0.35221 -0.34057 -0.32779 -0.32236 -0.31794 -0.31052 -0.29775 -0.29659 -0.28094 -0.27102 -0.26444 -0.26169 -0.25853 -0.25396 -0.24413 -0.06443 -0.03133 0.05187 0.06161 0.08604 0.09550 0.09841 0.10398 0.11104 0.12376 0.12682 0.13290 0.13590 0.13905 0.14152 0.14792 0.15150 0.15800 0.16419 0.17482 0.17984 0.18574 0.19089 0.19612 0.19930 0.21027 0.21144 0.22286 0.23024 0.23575 0.24365 0.25784 0.26571 0.27871 0.28397 0.29193 0.29895 0.31379 0.31460 0.33353 0.33528 0.34256 0.34950 0.36257 0.36340 0.38736 0.39094 0.40316 0.42013 0.43219 0.44601 0.44945 0.46847 0.48262 0.49572 0.50380 0.51498 0.52830 0.55844 0.57084 0.60571 0.62718 0.63470 0.66192 0.69223 0.71419 0.71731 0.74420 0.76632 0.84238 0.85565 0.87116 0.88451 0.89025 0.91758 0.93250 0.96591 0.97207 0.98472 1.01340 1.03187 1.05124 1.05802 1.07163 1.09119 1.10095 1.13176 1.13792 1.15442 1.16763 1.17570 1.18254 1.20564 1.23305 1.26516 1.30464 1.31006 1.32448 1.32941 1.39456 1.44092 1.66134 1.74386 5.89318 5.90209 5.91100 8.64727 22.35163 22.47272 22.54048 22.55908 22.61095 22.63514 22.64416 22.65621 22.68435 22.69813 41.50014 41.51889 217.51995 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 Cl O O C 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 -0.016011 -0.273720 -0.214069 0.329577 -0.441498 -0.017897 -0.371671 -0.745016 -0.729479 -0.733107 -0.722466 0.347430 -0.692347 0.193346 0.207846 0.188594 0.222358 0.272542 0.227228 0.215505 0.207450 0.212332 0.233846 0.207308 0.189235 0.208927 0.264011 0.212047 0.227715 0.208423 0.292018 0.289544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.016011 -0.273720 -0.214069 0.329577 -0.040305 0.170696 0.123229 -0.094833 -0.075994 -0.070934 -0.074281 0.347430 -0.110785 0.00000 -9.05806890e-01 1.13052824e+00 -1.72028757e-01 1.42201186e+02 -8.32106137e+00 1.25928595e+02 -3.66213927e+00 -2.01554564e+00 9.98892852e+01 -13.0679 -0.0013 -0.0007 0.0005 6.0828 10.9174 17.7676 26.8423 48.6877 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 -8.2249 24.7306 48.6434 78.5128 96.7208 119.7265 166.6815 198.9368 216.1906 223.3879 229.5351 258.1256 261.7630 276.6276 286.3220 303.5355 307.1290 359.7532 388.9193 394.2601 415.7701 497.0155 541.7110 577.0841 638.9251 712.8174 737.5127 795.3656 832.1976 852.5161 889.7075 909.0069 913.8745 920.2520 932.3820 943.3014 960.3462 974.4798 1002.4039 1019.2776 1093.2372 1096.2890 1108.9025 1157.7323 1173.0430 1195.9264 1203.2735 1226.5616 1281.6503 1282.4486 1295.6940 1313.9563 1337.1157 1351.8763 1367.6805 1373.6315 1383.1516 1395.0739 1404.3818 1423.9062 1454.2919 1458.7855 1465.6362 1471.1233 1472.8057 1474.8711 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