Gaussian 09 GINC-KIMIK2132 CBGUSER 000033006 EM64L-G09RevD.01 2-May-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 166.11249999999995 0 1 AuxInfo=1/0/N:9,12,13,8,6,4,5,7,10,11,3,1,2/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:32O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s1s3;s2s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29553.inp" -scrdir="/scratch/" chk=000033006.chk nprocshared=8 mem=31GB #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 000033006 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 10 11 7 10 11 5 6 14 15 7 16 17 8 18 19 20 21 9 22 23 24 25 26 12 13 27 28 29 30 31 32 1.2345 1.2325 1.443 1.4276 1.4282 1.5328 1.5309 1.0964 1.0966 1.5264 1.0953 1.0981 1.5302 1.097 1.0973 1.0925 1.097 1.5209 1.0965 1.0965 1.0947 1.0946 1.0944 1.5087 1.5135 1.0926 1.0959 1.0927 1.0931 1.0955 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 3 3 3 5 5 20 6 6 6 9 9 22 8 8 8 24 24 25 1 1 3 2 2 3 10 10 10 27 27 28 11 11 11 30 30 31 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 11 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 3 12 12 3 13 13 27 28 29 28 29 29 30 31 32 31 32 32 120.0303 119.935 120.0346 111.1241 109.6276 109.5694 109.6878 109.4737 107.2767 112.6893 109.3454 108.8571 110.9071 108.997 105.7918 113.3659 109.3953 109.1258 109.0944 108.9048 106.7404 110.7614 112.1527 108.4339 110.8223 108.6587 105.8058 113.5624 109.2982 109.3281 108.9686 108.6382 106.8249 110.8855 110.8555 110.3561 108.2897 108.1715 108.1857 123.4662 118.7421 117.7908 126.1743 118.4801 115.3136 110.9719 108.5324 110.9631 106.821 112.4939 106.8069 110.2986 108.6832 112.2306 107.4392 111.0237 106.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 5 20 21 5 20 21 1 12 1 12 2 13 2 13 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 3 20 21 3 20 21 3 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 90.0018 -145.6101 -29.1424 -89.9986 34.3895 150.8572 -0.0007 -179.6264 179.9997 0.374 -179.9949 -2.099 0.0047 177.9006 177.3142 -58.8568 56.2746 -61.2712 62.5578 177.6893 56.207 -179.964 -64.8325 -178.744 59.2579 -57.1844 59.8767 -62.1215 -178.5638 -57.5806 -179.5788 63.9789 -178.0767 56.7807 -59.0681 58.9624 -66.1802 177.971 -57.117 177.7404 61.8916 177.0773 -61.0229 55.5807 -60.757 61.1428 177.7464 55.3941 177.2939 -66.1026 -60.2595 60.0593 179.8991 177.6576 -62.0236 57.8162 61.6215 -178.0597 -58.2199 -117.0232 0.0645 117.13 62.6208 179.7085 -63.2261 110.0059 -7.5355 -125.6334 -68.0619 174.3967 56.2987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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= 6786 NPrTT= 33741 LenC2= 6133 LenP2D= 20184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.34D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00337 0.00358 0.00407 0.00436 0.00508 0.00604 0.01079 0.01212 0.01251 0.01338 0.03470 0.03490 0.03549 0.03586 0.03720 0.03897 0.04299 0.04773 0.04814 0.04849 0.04866 0.05360 0.05540 0.05606 0.06301 0.06955 0.07114 0.07564 0.08202 0.08367 0.08422 0.08435 0.09627 0.12098 0.12231 0.12259 0.12278 0.12956 0.15578 0.15950 0.16000 0.16000 0.16004 0.16027 0.16190 0.16323 0.16429 0.21644 0.21737 0.21910 0.21958 0.22651 0.24404 0.24981 0.25049 0.25769 0.29152 0.29269 0.29423 0.29481 0.29902 0.30303 0.31361 0.33476 0.33595 0.33919 0.33994 0.34020 0.34034 0.34069 0.34072 0.34093 0.34155 0.34182 0.34220 0.34281 0.34290 0.34303 0.34373 0.34464 0.34625 0.34887 0.35132 0.38223 0.42355 0.48087 0.64055 0.85114 0.86683 RFO step: Lambda=-8.96267171D-08. 1 2 3 0.00139634 0.00000167 0.00000000 0.00000142 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.38734 2.38621 2.82697 2.72696 2.69171 2.91949 2.92027 2.09935 2.09686 2.91822 2.09606 2.09005 2.92094 2.09809 2.09695 2.08245 2.08383 2.91754 2.09640 2.09582 2.09070 2.09099 2.08896 2.86152 2.88793 2.08377 2.08043 2.08354 2.08957 2.07823 2.08484 2.00232 2.10679 2.17296 1.96981 1.91423 1.90745 1.90521 1.90651 1.85723 1.95248 1.91082 1.91407 1.92216 1.89417 1.86816 1.97573 1.90978 1.90696 1.90579 1.90694 1.85474 1.97143 1.90110 1.86632 1.93373 1.90072 1.88764 1.97049 1.90590 1.90515 1.91144 1.91237 1.85490 1.93739 1.93732 1.94622 1.87787 1.88104 1.88120 2.06410 2.12006 2.09900 2.14290 2.09858 2.04164 1.94562 1.87090 1.95032 1.92719 1.84114 1.92974 1.94068 1.87002 1.96725 1.89277 1.88477 1.90702 1.50463 -2.62206 -0.58598 -1.58846 0.56804 2.60412 0.00004 3.13430 3.09103 -0.05790 3.09642 -0.05742 0.00830 3.13764 3.13792 -1.00952 1.03532 -1.01698 1.11877 -3.11958 1.01282 -3.13462 -1.08978 3.13817 1.00830 -1.01572 1.00480 -1.12506 3.13410 -1.01939 3.13393 1.10991 3.13424 0.99586 -1.07823 1.00498 -1.13340 3.07569 -1.03479 3.11001 1.03592 -3.13938 -1.00863 1.01241 -1.00728 1.12346 -3.13869 1.01450 -3.13794 -1.11691 -1.04620 1.04152 3.13933 3.10935 -1.08611 1.01170 1.08115 -3.11432 -1.01650 -2.07848 0.03241 2.14926 1.07069 -3.10161 -0.98476 1.92502 -0.14049 -2.23886 -1.20465 3.01302 0.91465 0.00001 0.00001 -0.00001 0.00007 0.00006 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -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 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-0.00004 0.00008 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 0.00015 0.00010 0.00013 -0.00005 -0.00029 -0.00021 -0.00045 -0.00022 -0.00021 -0.00004 -0.00003 0.00020 0.00016 0.00019 0.00018 0.00014 0.00017 0.00020 0.00015 0.00019 0.00015 0.00018 0.00016 0.00017 0.00020 0.00018 0.00016 0.00018 0.00016 -0.00015 -0.00005 -0.00019 -0.00013 -0.00002 -0.00016 -0.00014 -0.00004 -0.00017 0.00018 0.00017 0.00016 0.00015 0.00014 0.00013 0.00017 0.00016 0.00014 0.00014 0.00016 0.00016 0.00015 0.00017 0.00017 0.00016 0.00018 0.00018 0.00067 0.00052 0.00071 0.00091 0.00076 0.00095 -0.00029 -0.00027 -0.00026 -0.00031 -0.00029 -0.00027 -0.00001 0.00006 0.00007 0.00030 0.00006 0.00004 0.00006 0.00001 0.00002 -0.00001 0.00008 0.00003 0.00004 0.00002 0.00002 0.00004 -0.00003 0.00001 0.00004 0.00002 0.00003 0.00001 0.00005 -0.00005 -0.00002 0.00001 0.00012 -0.00011 0.00001 0.00007 -0.00003 -0.00004 -0.00008 0.00010 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00006 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0.00007 0.00025 -0.00010 0.00003 0.00003 0.00002 0.00003 -0.00005 0.00009 0.00004 0.00004 0.00003 0.00003 0.00005 -0.00001 -0.00002 0.00005 0.00003 0.00004 0.00002 0.00006 -0.00009 -0.00004 0.00004 0.00015 -0.00014 0.00002 0.00009 -0.00002 -0.00016 0.00002 0.00011 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00007 0.00005 0.00004 -0.00003 -0.00002 0.00004 -0.00007 0.00001 0.00006 0.00001 0.00002 -0.00002 -0.00003 -0.00005 0.00001 0.00003 0.00003 0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00006 -0.00008 0.00002 -0.00026 0.00024 -0.00047 0.00008 0.00026 -0.00027 0.00002 0.00036 -0.00024 -0.00008 0.00014 0.00007 0.00004 0.00008 0.00041 0.00038 0.00039 0.00100 0.00097 0.00098 -0.00105 -0.00141 -0.00167 -0.00202 -0.00081 -0.00086 -0.00015 -0.00020 0.00028 0.00022 0.00032 0.00028 0.00023 0.00032 0.00024 0.00018 0.00028 0.00057 0.00060 0.00059 0.00056 0.00059 0.00058 0.00061 0.00064 0.00063 0.00002 0.00009 0.00003 0.00003 0.00010 0.00004 0.00002 0.00008 0.00002 0.00052 0.00049 0.00046 0.00048 0.00046 0.00043 0.00048 0.00045 0.00042 0.00053 0.00050 0.00053 0.00055 0.00052 0.00055 0.00057 0.00054 0.00056 0.00341 0.00285 0.00351 0.00377 0.00321 0.00388 -0.00008 0.00002 -0.00010 -0.00003 0.00007 -0.00006 2.38729 2.38633 2.82704 2.72721 2.69162 2.91952 2.92029 2.09938 2.09689 2.91816 2.09615 2.09009 2.92098 2.09812 2.09698 2.08250 2.08381 2.91752 2.09645 2.09585 2.09074 2.09101 2.08902 2.86142 2.88789 2.08381 2.08058 2.08340 2.08959 2.07832 2.08483 2.00216 2.10681 2.17307 1.96981 1.91424 1.90747 1.90520 1.90652 1.85718 1.95242 1.91086 1.91411 1.92213 1.89415 1.86819 1.97566 1.90978 1.90702 1.90580 1.90696 1.85472 1.97140 1.90104 1.86632 1.93376 1.90075 1.88766 1.97053 1.90588 1.90514 1.91141 1.91240 1.85488 1.93740 1.93733 1.94625 1.87784 1.88102 1.88120 2.06412 2.12012 2.09892 2.14292 2.09831 2.04188 1.94516 1.87098 1.95058 1.92692 1.84117 1.93011 1.94044 1.86994 1.96739 1.89284 1.88482 1.90710 1.50503 -2.62167 -0.58559 -1.58746 0.56902 2.60510 -0.00101 3.13290 3.08936 -0.05992 3.09561 -0.05828 0.00815 3.13743 3.13819 -1.00930 1.03564 -1.01670 1.11900 -3.11925 1.01306 -3.13443 -1.08950 3.13874 1.00891 -1.01513 1.00536 -1.12447 3.13468 -1.01877 3.13458 1.11054 3.13426 0.99595 -1.07820 1.00502 -1.13330 3.07573 -1.03478 3.11010 1.03594 -3.13886 -1.00814 1.01286 -1.00680 1.12393 -3.13826 1.01497 -3.13749 -1.11649 -1.04567 1.04202 3.13986 3.10991 -1.08559 1.01225 1.08171 -3.11378 -1.01594 -2.07507 0.03525 2.15277 1.07446 -3.09840 -0.98089 1.92494 -0.14047 -2.23897 -1.20468 3.01309 0.91460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000015 0.008004 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 10 11 7 10 11 5 6 14 15 7 16 17 8 18 19 20 21 9 22 23 24 25 26 12 13 27 28 29 30 31 32 1.2633 1.2627 1.496 1.443 1.4244 1.5449 1.5453 1.1109 1.1096 1.5443 1.1092 1.106 1.5457 1.1103 1.1097 1.102 1.1027 1.5439 1.1094 1.1091 1.1063 1.1065 1.1054 1.5143 1.5282 1.1027 1.1009 1.1026 1.1058 1.0998 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 3 3 3 5 5 20 6 6 6 9 9 22 8 8 8 24 24 25 1 1 3 2 2 3 10 10 10 27 27 28 11 11 11 30 30 31 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 11 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 3 12 12 3 13 13 27 28 29 28 29 29 30 31 32 31 32 32 114.7243 120.7102 124.5016 112.8615 109.6775 109.2889 109.1603 109.235 106.4113 111.869 109.4817 109.6682 110.1318 108.5281 107.0374 113.2009 109.4221 109.2608 109.1936 109.2595 106.2689 112.9547 108.9247 106.9322 110.7943 108.9031 108.1536 112.9007 109.1999 109.1573 109.5174 109.5705 106.2777 111.0041 111.0003 111.5103 107.5942 107.7754 107.7848 118.2644 121.4705 120.2638 122.7792 120.2396 116.9774 111.4759 107.1944 111.7449 110.42 105.4898 110.5662 111.1929 107.144 112.7151 108.4478 107.9895 109.2644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 5 20 21 5 20 21 1 12 1 12 2 13 2 13 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 3 20 21 3 20 21 3 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 86.2087 -150.2327 -33.5741 -91.0121 32.5466 149.2052 0.0024 179.5823 177.1028 -3.3173 177.4119 -3.2901 0.4755 179.7735 179.7893 -57.8411 59.3195 -58.2688 64.1008 -178.7385 58.03 -179.6004 -62.4397 179.8037 57.7714 -58.1964 57.571 -64.4613 179.5709 -58.4066 179.5611 63.5933 179.5788 57.0585 -61.7781 57.5813 -64.939 176.2243 -59.2892 178.1905 59.3539 -179.8731 -57.7902 58.0066 -57.7131 64.3698 -179.8334 58.1263 -179.7908 -63.994 -59.9428 59.6748 179.8706 178.1529 -62.2295 57.9663 61.9452 -178.4372 -58.2414 -119.0881 1.8568 123.1435 61.3457 -177.7093 -56.4226 110.2956 -8.0497 -128.2774 -69.0212 172.6335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:9,12,13,8,6,4,5,7,10,11,3,1,2/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:32O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s1s3;s2s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114637 0.000000 2.346462 2.374208 0.000000 4.580559 5.825800 3.814167 0.000000 3.482664 4.393292 2.444163 1.532849 0.000000 5.566699 6.797934 4.969603 1.530858 2.526759 0.000000 2.839049 3.648577 1.443030 2.546505 1.526432 3.897039 0.000000 6.808879 8.221193 6.320305 2.557925 3.907740 1.530165 5.102713 0.000000 7.903678 9.299423 7.518483 3.920271 5.078095 2.552520 6.416954 1.520949 0.000000 1.234538 2.880345 1.427600 4.635926 3.293509 5.674105 2.486430 7.030252 8.147579 0.000000 3.620338 1.232497 1.428224 4.660036 3.292699 5.722033 2.485775 7.096600 8.245737 2.473647 0.000000 2.364604 2.564447 2.514446 6.029486 4.592253 6.967955 3.849339 8.389511 9.425485 1.508657 2.847567 0.000000 4.831931 2.364068 2.485771 4.478988 3.421069 5.525432 2.798342 6.762652 7.936284 3.816099 1.513513 4.359512 0.000000 5.275309 5.972010 4.135995 1.096445 2.163543 2.162563 2.802058 2.805165 4.235291 5.180123 4.760969 6.545651 4.247933 0.000000 4.378607 6.318011 4.089873 1.096641 2.162945 2.159974 2.761740 2.784147 4.190134 4.692145 5.155406 6.170500 5.140978 1.766073 0.000000 4.181703 4.109768 2.709826 2.159117 1.095346 2.751455 2.173264 4.190004 5.204394 3.725152 3.087901 4.789131 2.980630 2.505311 3.064780 0.000000 3.009587 4.613302 2.667463 2.154856 1.098066 2.724367 2.151038 4.155808 5.140272 3.043231 3.683863 4.288259 4.164630 3.062789 2.513881 1.749337 0.000000 6.030862 6.617665 5.105703 2.159271 2.755592 1.097046 4.192744 2.154804 2.800255 5.936387 5.605906 7.100535 5.261910 2.503140 3.064390 2.525081 3.049447 0.000000 5.244476 6.904917 5.045737 2.155973 2.734917 1.097258 4.149192 2.152523 2.756043 5.492243 5.920134 6.730041 5.985093 3.063780 2.508507 3.057103 2.472015 1.760945 0.000000 3.806150 3.873066 2.113045 2.782239 2.170087 4.217941 1.092543 5.257967 6.651040 3.349291 2.661187 4.583275 2.426942 2.592398 3.069456 2.561635 3.066390 4.430503 4.712643 0.000000 2.474439 4.399382 2.070477 2.768302 2.145891 4.166962 1.097002 5.208011 6.566468 2.575972 3.335882 4.053704 3.793526 3.139376 2.530447 3.065606 2.477073 4.707456 4.313222 1.746414 0.000000 7.331655 8.360319 6.557032 2.808072 4.223666 2.157044 5.273143 1.096541 2.144741 7.437990 7.198763 8.804683 6.644886 2.609553 3.139018 4.400312 4.715722 2.485779 3.057567 5.199851 5.455256 0.000000 6.669413 8.564743 6.477731 2.766377 4.184292 2.157412 5.197051 1.096520 2.140477 7.059522 7.417101 8.485111 7.199646 3.102783 2.541179 4.711149 4.350111 3.059475 2.516778 5.393324 5.069281 1.760913 0.000000 7.700484 9.416743 7.599051 4.228347 5.218426 2.820447 6.597443 2.167633 1.094652 8.049315 8.420470 9.282558 8.299489 4.779825 4.389320 5.416111 5.046738 3.177731 2.576281 6.997134 6.675065 3.063137 2.496073 0.000000 8.285100 9.229470 7.667627 4.256761 5.250111 2.818411 6.659083 2.167190 1.094562 8.385712 8.227432 9.577259 7.819935 4.474894 4.764865 5.144847 5.366288 2.621728 3.107203 6.849829 6.976568 2.503193 3.059816 1.774358 0.000000 8.785594 10.269096 8.433658 4.714196 5.999703 3.495024 7.254074 2.160806 1.094419 9.078452 9.180148 10.400784 8.804058 4.898806 4.853658 6.175733 6.115472 3.792661 3.761356 7.408489 7.330108 2.468524 2.466031 1.772919 1.773006 0.000000 3.071329 2.354211 2.834035 6.164501 4.653917 6.928294 4.193662 8.415959 9.337048 2.156361 2.846639 1.092645 4.304438 6.696338 6.467844 4.625634 4.304951 6.910862 6.660752 4.930991 4.610150 8.845665 8.636441 9.178671 9.376016 10.360299 0.000000 2.451015 3.636122 3.415075 6.657175 5.287681 7.533874 4.612953 8.922458 9.907752 2.127930 3.928287 1.095915 5.435630 7.276826 6.672682 5.596697 4.812222 7.755763 7.166536 5.431811 4.615783 9.430554 8.930432 9.660030 10.127006 10.874070 1.757255 0.000000 3.071849 2.352625 2.838190 6.593411 5.187558 7.663815 4.200074 9.055066 10.176080 2.156272 2.849724 1.092673 4.288441 6.966446 6.730635 5.353025 5.070547 7.777240 7.541611 4.722955 4.412064 9.370020 9.145802 10.114153 10.318930 11.126396 1.816961 1.757116 0.000000 5.067791 3.022810 2.827717 4.608001 3.781646 5.831897 2.864171 6.922077 8.213299 4.157121 2.152571 4.820893 1.093128 4.208515 5.128958 3.574106 4.637770 5.696671 6.389831 2.148616 3.684008 6.699791 7.256695 8.647934 8.184155 8.996340 4.982102 5.859506 4.601523 0.000000 5.710406 2.456525 3.396566 5.452136 4.395415 6.375821 3.879501 7.611727 8.704648 4.601176 2.133766 4.854145 1.095452 5.175642 6.181919 3.792654 5.085570 5.973771 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1.443045 4.634214 3.285309 5.732983 2.475095 7.088853 8.259088 0.000000 3.651941 1.262726 1.424394 4.751133 3.401120 5.869520 2.538354 7.220582 8.400435 2.537682 0.000000 2.426175 2.729253 2.564735 6.079037 4.648977 7.087648 3.889841 8.501914 9.597337 1.514250 3.016850 0.000000 4.836144 2.423561 2.517803 4.604363 3.570040 5.688045 2.883639 6.890337 8.073942 3.888813 1.528227 4.540772 0.000000 5.059791 6.054827 4.186087 1.110930 2.185594 2.179257 2.791474 2.804542 4.243504 5.162822 4.816022 6.593427 4.338484 0.000000 4.163861 6.416101 4.181998 1.109612 2.179588 2.179247 2.782965 2.811759 4.249909 4.687875 5.245988 6.187652 5.265286 1.778189 0.000000 4.007620 4.226948 2.782310 2.181768 1.109190 2.803984 2.189542 4.246660 5.265213 3.724245 3.197613 4.883266 3.137896 2.543880 3.096026 0.000000 2.784453 4.728639 2.769095 2.181801 1.106005 2.817261 2.166434 4.258374 5.282780 3.025892 3.811019 4.317183 4.325899 3.099538 2.527368 1.781131 0.000000 5.886769 6.788575 5.235660 2.182154 2.803033 1.110261 4.239146 2.179504 2.799388 5.994749 5.753165 7.242776 5.426451 2.538639 3.096237 2.574179 3.143616 0.000000 5.143656 7.119705 5.237905 2.179616 2.803603 1.109658 4.236126 2.179911 2.803439 5.598034 6.123275 6.883888 6.195921 3.094714 2.530455 3.127849 2.590964 1.776036 0.000000 3.680023 3.909412 2.126407 2.795600 2.192574 4.244828 1.101985 5.264557 6.672105 3.348635 2.663588 4.642212 2.455361 2.571267 3.104728 2.570322 3.090423 4.451443 4.779503 0.000000 2.274184 4.423450 2.101134 2.804406 2.168881 4.236482 1.102713 5.273870 6.671218 2.527152 3.362558 4.011386 3.861315 3.151803 2.572499 3.091015 2.479626 4.774654 4.414908 1.785374 0.000000 7.129378 8.452791 6.618533 2.806364 4.245261 2.178923 5.253520 1.109369 2.181458 7.438821 7.256544 8.870190 6.709047 2.572369 3.134441 4.437877 4.788766 2.534710 3.093958 5.143496 5.461549 0.000000 6.532178 8.722861 6.622978 2.807269 4.247570 2.178141 5.254393 1.109058 2.181912 7.125605 7.555554 8.581871 7.347517 3.125836 2.581911 4.781137 4.446876 3.093225 2.532029 5.433598 5.154204 1.774945 0.000000 7.680093 9.642943 7.813039 4.283337 5.310147 2.842960 6.704047 2.198205 1.106349 8.209310 8.622862 9.492253 8.479886 4.810186 4.472577 5.487785 5.209802 3.162886 2.618856 7.061838 6.823774 3.108053 2.547280 0.000000 8.194055 9.394196 7.806052 4.280628 5.305181 2.840874 6.700707 2.198274 1.106503 8.480917 8.357121 9.751632 7.926620 4.466752 4.813310 5.185995 5.502805 2.611832 3.165251 6.837541 7.057962 2.548519 3.108426 1.785617 0.000000 8.720474 10.459128 8.610085 4.778176 6.090481 3.538348 7.335798 2.203898 1.105432 9.202212 9.339813 10.578777 8.944829 4.930208 4.939499 6.255136 6.271900 3.815639 3.819935 7.446091 7.454180 2.528235 2.530635 1.786817 1.787049 0.000000 3.151571 2.468208 2.894310 6.297064 4.781748 7.146228 4.276933 8.633805 9.617203 2.175197 3.003712 1.102683 4.487405 6.822086 6.572276 4.783533 4.423633 7.146527 6.918463 5.014340 4.624680 9.016845 8.838666 9.494730 9.657830 10.646848 0.000000 2.499599 3.820318 3.445061 6.618180 5.267598 7.567060 4.591981 8.945915 10.001933 2.119101 4.087720 1.100916 5.601197 7.241467 6.589546 5.628339 4.757916 7.821845 7.231294 5.438085 4.499817 9.409813 8.927205 9.793919 10.234782 10.970996 1.809703 0.000000 3.175603 2.477487 2.865802 6.661786 5.262338 7.794286 4.257801 9.173704 10.347366 2.178453 2.983138 1.102563 4.447860 7.029009 6.771833 5.458116 5.116404 7.927104 7.707211 4.800175 4.392951 9.436756 9.255440 10.325971 10.486296 11.304437 1.755261 1.811208 0.000000 5.099382 3.099480 2.891939 4.744445 3.948371 5.989164 2.985136 7.033818 8.330907 4.259347 2.186312 5.010461 1.105755 4.303565 5.266336 3.742207 4.808891 5.854745 6.595959 2.230465 3.785633 6.738184 7.394298 8.815283 8.266758 9.115181 5.164982 6.028007 4.780028 0.000000 5.719328 2.493193 3.406543 5.584741 4.536518 6.546940 3.959395 7.754382 8.851257 4.659481 2.129735 5.033884 1.099752 5.287719 6.312543 3.943142 5.236494 6.149754 7.054430 3.547675 4.938780 7.536605 8.293035 9.273440 8.596234 9.731505 4.810167 6.130325 4.829231 1.789349 0.000000 4.969769 3.210954 2.798741 3.846242 2.956283 4.774039 2.727915 5.957958 7.075486 4.196233 2.203351 5.050548 1.103252 3.547376 4.660733 2.330807 3.817377 4.413245 5.352583 2.315084 3.801200 5.763326 6.512355 7.517762 6.871971 7.949665 4.935225 6.058591 5.167015 1.787007 1.796448 0.000000 1.4153497 0.2823737 0.2498835 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= 165 165 165 165 165 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 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= 6786 NPrTT= 33741 LenC2= 6100 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.39D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.445230343698 -596.295809420946 0.149420922751 -596.743039688800 -0.447230267854 -596.811156761075 -0.068117072274 -596.866242572504 -0.055085811430 -596.889206019314 -0.022963446809 -596.890327210535 -0.001121191221 -596.890483443338 -0.000156232803 -596.890489537543 -0.000006094206 -596.890617879302 -0.000128341759 -596.890617944509 -0.000000065207 -596.890617996513 -0.000000052004 -596.890618076395 -0.000000079882 -596.890618081768 -0.000000005373 -596.890618081918 -0.000000000149 -596.890618081958 -0.000000000040 -596.890618081961 -0.000000000004 -596.890618082 17 5.946498822330e+02 -3.016456619677e+03 1.012251224248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289264. IVT= 105638 IEndB= 105638 NGot= 4160749568 MDV= 4059873625 LenX= 4059873625 LenY= 4059844960 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.79374677e-01 1.03871265e+00 -3.84523643e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030580646 -0.024253601 -0.018045183 0.032243254 -0.001416161 0.018967155 0.031912994 0.005838654 0.008292826 0.002314548 0.000137848 0.006242938 -0.007544395 -0.003869328 -0.002011190 -0.002838746 -0.000377995 -0.003458504 -0.017733025 -0.009959100 -0.005811985 0.002172435 0.000183958 -0.002127679 -0.002473989 0.000245703 0.001391624 0.022206428 0.012348848 0.013902298 -0.029340183 0.011768453 -0.017603594 0.004442924 -0.012176215 0.001862636 0.000689337 0.007504352 0.002508811 -0.001545681 0.006693103 -0.005528943 -0.000635837 -0.005558930 -0.005539078 0.001276073 0.007385293 0.004418159 0.001629929 -0.005577446 0.002171525 0.000799584 0.005779896 0.005967389 0.001309557 -0.006213375 0.004764735 0.002352269 0.005894616 -0.001916516 0.000814730 -0.006430050 -0.001619716 -0.000339721 0.006278072 -0.005470237 0.000667858 -0.005120906 -0.006505776 -0.000240905 -0.005876884 0.004530820 -0.000860711 0.004867998 0.005865594 -0.007399486 -0.000145626 -0.001297031 0.005791427 0.008375223 0.002098213 -0.004238675 -0.007296044 -0.002575509 0.004646070 0.008333315 0.004207458 -0.004060685 0.002136688 -0.007463646 0.004477572 0.000140971 0.001917416 -0.009914304 0.000358671 -0.002135010 0.032243254 0.009487855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.905129337429 -596.905150323309 -0.000020985880 -596.905149887299 0.000000436010 -596.905150474716 -0.000000587416 -596.905150525942 -0.000000051226 -596.905150527704 -0.000000001763 -596.905150527756 -0.000000000052 -596.905150527797 -0.000000000040 -596.905150528 8 5.938853456253e+02 -2.995767531054e+03 1.002460260098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289264. IVT= 105638 IEndB= 105638 NGot= 4160749568 MDV= 4059873625 LenX= 4059873625 LenY= 4059844960 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= 14196 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 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 -18.754835 -18.752886 -14.057078 -10.024331 -10.017702 -9.940772 -9.914795 -9.902016 -9.897999 -9.894811 -9.892271 -9.892044 -9.881992 -0.975661 -0.957539 -0.859469 -0.734540 -0.703199 -0.694368 -0.669230 -0.641299 -0.588441 -0.577971 -0.535667 -0.518356 -0.467668 -0.450843 -0.440526 -0.427792 -0.422101 -0.398598 -0.393217 -0.383270 -0.379751 -0.369882 -0.366744 -0.357484 -0.355552 -0.349452 -0.341290 -0.330739 -0.320546 -0.313397 -0.310774 -0.291668 -0.288431 -0.281763 -0.279127 -0.235725 -0.221032 -0.213717 -0.073573 -0.016527 0.063009 0.072525 0.082084 0.094525 0.100460 0.102839 0.109787 0.116713 0.126235 0.134680 0.137592 0.143777 0.145983 0.154547 0.157857 0.167571 0.176051 0.177564 0.179589 0.181936 0.186148 0.187362 0.192108 0.204082 0.216059 0.225024 0.229509 0.237669 0.243190 0.251198 0.251686 0.260988 0.270925 0.275575 0.282621 0.286958 0.304829 0.306081 0.324882 0.333634 0.335698 0.343812 0.354125 0.364358 0.370213 0.378981 0.387848 0.394004 0.425576 0.435853 0.440530 0.467932 0.475757 0.482410 0.488969 0.494896 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13253 0.85917 0.97418 0.86660 1.19460 1.13987 1.03945 0.36181 0.30499 0.37674 1.13252 0.85917 0.97414 0.86628 1.03335 1.33505 1.00835 0.25318 0.43445 0.34429 1.15931 0.83094 0.83006 0.72054 0.99599 0.96377 1.09496 0.16309 0.04570 0.36202 1.17430 0.81424 0.72335 0.62136 0.85575 0.91705 0.88149 0.04050 0.18660 0.13880 1.17429 0.81421 0.72521 0.61405 0.85250 0.93024 0.87683 0.03745 0.21227 0.13303 1.17432 0.81424 0.72493 0.61405 0.85744 0.91689 0.87593 0.03979 0.20668 0.13580 1.17431 0.81419 0.73144 0.66659 0.76365 0.98180 0.88987 0.02525 0.20308 0.14887 1.17431 0.81429 0.72463 0.60697 0.85272 0.91714 0.87969 0.05315 0.19705 0.13657 1.17426 0.81436 0.72489 0.68481 0.88971 0.91679 0.89306 0.17824 0.23250 0.18632 1.17465 0.81410 0.80117 0.25086 0.88309 0.81757 0.74393 0.05924 0.06532 0.13907 1.17462 0.81417 0.79823 0.24409 0.83339 0.87455 0.74728 0.05902 0.09001 0.14277 1.17419 0.81428 0.72876 0.70831 0.86388 0.95598 0.92164 0.14876 0.20827 0.20858 1.17419 0.81426 0.72670 0.71977 0.93116 0.87866 0.92891 0.20553 0.18861 0.21753 0.51354 0.30269 0.51272 0.28619 0.51408 0.29599 0.51160 0.24803 0.51355 0.29729 0.51317 0.28844 0.51765 0.26002 0.50766 0.22802 0.51422 0.29155 0.51402 0.28691 0.51078 0.27688 0.51089 0.27957 0.51126 0.27181 0.50082 0.24010 0.50683 0.25334 0.50148 0.24212 0.50422 0.25195 0.50562 0.22519 0.50734 0.24618 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.249946 -0.240772 -0.166387 -0.353442 -0.370072 -0.360053 -0.399052 -0.356510 -0.694944 0.251016 0.221869 -0.732645 -0.785324 0.183765 0.201085 0.189928 0.240375 0.189161 0.198387 0.222332 0.264315 0.194236 0.199070 0.212349 0.209532 0.216924 0.259079 0.239823 0.256403 0.243828 0.269189 0.246482 0.00000 -8.88197097e-01 9.14154774e-01 -3.78555163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2576 2.3235 -0.9622 3.3795 -87.4884 -85.0896 -80.1008 -2.4143 -2.3590 -4.2245 -3.2621 -0.8634 4.1255 -2.4143 -2.3590 -4.2245 12.9478 19.4759 -4.8712 4.4647 -33.6670 -14.8692 15.5973 -4.2946 -0.2676 -12.2465 -4958.4978 -875.3235 -272.2885 -155.9659 -9.6459 16.0622 1.1143 12.5352 12.6527 -957.6216 -860.2067 -181.9141 -30.4090 -0.5651 -11.3384 0 -596.9051505 8.617E-9 1.961E-5 -2.4253163,-0.6418878,3.0672041,-1.7949669,-1.7538508,-3.1408471 C01 [X(C10H19N1O2)] -0.8881971 0.9141548 -0.3785552 @ -0.000019105 -0.000001991 0.000021487 0.000003552 0.000022990 0.000020174 -0.000005995 0.000030430 -0.000058265 0.000019481 0.000003946 -0.000007062 -0.000001873 -0.000010163 -0.000004304 -0.000004651 -0.000007000 0.000005418 -0.000013473 -0.000030947 0.000009719 0.000000320 -0.000009496 -0.000005437 0.000005236 0.000005286 -0.000010325 0.000022529 -0.000049979 0.000042793 -0.000035790 0.000042425 -0.000012263 0.000064416 0.000021166 -0.000054484 -0.000011843 0.000030020 0.000036551 -0.000001919 0.000000868 -0.000010275 -0.000001905 -0.000002150 -0.000014737 0.000003063 0.000026033 0.000015850 0.000006985 -0.000014143 0.000003728 -0.000001382 0.000003648 0.000003449 0.000000777 -0.000005722 0.000001737 0.000006042 0.000006278 -0.000012516 0.000001149 -0.000000042 0.000009792 -0.000000457 0.000008909 -0.000010556 0.000001363 -0.000006649 -0.000011464 0.000003412 -0.000011676 0.000000118 0.000001892 0.000001552 -0.000005217 -0.000016237 -0.000004758 -0.000015223 -0.000030028 -0.000003130 0.000000434 -0.000002503 -0.000041576 0.000008145 -0.000032636 0.000019574 0.000036192 0.000005853 -0.000026888 0.000000268 0.000024521 0.000009712 0.000022089 0.000009208 -0.000006529 -0.000005813 166.11249999999995 AuxInfo=1/0/N:9,12,13,8,6,4,5,7,10,11,3,1,2/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:32O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s1s3;s2s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033006 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:9,12,13,8,6,4,5,7,10,11,3,1,2/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:32O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s1s3;s2s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30605.inp" -scrdir="/scratch/" chk=000033006-Freq.chk nprocshared=8 mem=31GB #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 000033006 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000086 0.000027 0.056767 0.015714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.383857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.5167664359 168 388 168 51 51 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 0 166.11249999999995 AuxInfo=1/0/N:9,12,13,8,6,4,5,7,10,11,3,1,2/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:32O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s1s3;s2s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.180610 0.000000 2.324850 2.360283 0.000000 4.369595 5.930441 3.900010 0.000000 3.276413 4.501919 2.534672 1.544929 0.000000 5.415905 6.964013 5.109015 1.545339 2.574867 0.000000 2.678305 3.709181 1.495966 2.559072 1.544254 3.945127 0.000000 6.663310 8.371445 6.448066 2.580555 3.959420 1.545694 5.139607 0.000000 7.824704 9.483684 7.683819 3.958757 5.149733 2.574889 6.482769 1.543898 0.000000 1.263324 2.928217 1.443045 4.634214 3.285309 5.732983 2.475095 7.088853 8.259088 0.000000 3.651941 1.262726 1.424394 4.751133 3.401120 5.869520 2.538354 7.220582 8.400434 2.537681 0.000000 2.426175 2.729253 2.564736 6.079038 4.648977 7.087648 3.889842 8.501915 9.597337 1.514251 3.016850 0.000000 4.836144 2.423562 2.517804 4.604363 3.570040 5.688045 2.883639 6.890337 8.073941 3.888813 1.528227 4.540773 0.000000 5.059791 6.054827 4.186087 1.110930 2.185595 2.179257 2.791474 2.804542 4.243504 5.162822 4.816021 6.593428 4.338484 0.000000 4.163861 6.416101 4.181998 1.109611 2.179587 2.179247 2.782965 2.811759 4.249908 4.687875 5.245987 6.187653 5.265286 1.778189 0.000000 4.007620 4.226949 2.782310 2.181768 1.109190 2.803984 2.189542 4.246660 5.265213 3.724245 3.197613 4.883266 3.137896 2.543880 3.096026 0.000000 2.784453 4.728639 2.769095 2.181801 1.106005 2.817261 2.166434 4.258374 5.282780 3.025892 3.811018 4.317183 4.325898 3.099538 2.527367 1.781130 0.000000 5.886769 6.788575 5.235660 2.182154 2.803033 1.110260 4.239146 2.179504 2.799389 5.994749 5.753164 7.242777 5.426450 2.538639 3.096237 2.574179 3.143616 0.000000 5.143656 7.119705 5.237905 2.179616 2.803602 1.109658 4.236126 2.179911 2.803440 5.598034 6.123274 6.883889 6.195920 3.094714 2.530455 3.127848 2.590964 1.776036 0.000000 3.680022 3.909413 2.126408 2.795600 2.192573 4.244828 1.101985 5.264557 6.672105 3.348634 2.663588 4.642212 2.455361 2.571267 3.104728 2.570322 3.090422 4.451443 4.779503 0.000000 2.274184 4.423450 2.101134 2.804406 2.168881 4.236483 1.102713 5.273870 6.671219 2.527152 3.362558 4.011386 3.861315 3.151804 2.572500 3.091016 2.479627 4.774655 4.414908 1.785374 0.000000 7.129379 8.452791 6.618533 2.806364 4.245262 2.178924 5.253521 1.109369 2.181457 7.438821 7.256544 8.870191 6.709046 2.572370 3.134441 4.437877 4.788766 2.534710 3.093958 5.143495 5.461550 0.000000 6.532178 8.722861 6.622978 2.807269 4.247570 2.178141 5.254393 1.109058 2.181912 7.125605 7.555553 8.581872 7.347517 3.125837 2.581911 4.781137 4.446876 3.093225 2.532029 5.433598 5.154204 1.774946 0.000000 7.680093 9.642943 7.813038 4.283337 5.310147 2.842959 6.704046 2.198205 1.106349 8.209309 8.622862 9.492253 8.479886 4.810186 4.472577 5.487784 5.209802 3.162886 2.618856 7.061838 6.823774 3.108053 2.547280 0.000000 8.194055 9.394196 7.806051 4.280628 5.305181 2.840874 6.700707 2.198274 1.106503 8.480916 8.357120 9.751632 7.926620 4.466751 4.813310 5.185994 5.502805 2.611832 3.165251 6.837541 7.057962 2.548518 3.108426 1.785617 0.000000 8.720474 10.459129 8.610085 4.778177 6.090482 3.538348 7.335799 2.203898 1.105432 9.202212 9.339812 10.578778 8.944829 4.930208 4.939499 6.255136 6.271900 3.815640 3.819935 7.446091 7.454181 2.528236 2.530636 1.786817 1.787049 0.000000 3.151570 2.468209 2.894310 6.297064 4.781748 7.146228 4.276933 8.633804 9.617202 2.175197 3.003712 1.102683 4.487406 6.822086 6.572276 4.783533 4.423632 7.146527 6.918462 5.014340 4.624680 9.016845 8.838666 9.494729 9.657829 10.646848 0.000000 2.499598 3.820318 3.445061 6.618179 5.267598 7.567060 4.591981 8.945914 10.001933 2.119100 4.087720 1.100916 5.601198 7.241467 6.589546 5.628339 4.757916 7.821845 7.231294 5.438084 4.499817 9.409813 8.927205 9.793919 10.234781 10.970996 1.809704 0.000000 3.175603 2.477487 2.865803 6.661787 5.262338 7.794286 4.257801 9.173705 10.347366 2.178453 2.983138 1.102563 4.447861 7.029010 6.771833 5.458116 5.116404 7.927104 7.707211 4.800175 4.392951 9.436756 9.255440 10.325971 10.486296 11.304437 1.755261 1.811207 0.000000 5.099382 3.099479 2.891939 4.744445 3.948371 5.989164 2.985136 7.033819 8.330906 4.259347 2.186312 5.010461 1.105755 4.303565 5.266336 3.742207 4.808891 5.854745 6.595958 2.230466 3.785632 6.738184 7.394298 8.815282 8.266758 9.115181 5.164982 6.028006 4.780028 0.000000 5.719328 2.493194 3.406544 5.584742 4.536518 6.546940 3.959395 7.754382 8.851257 4.659481 2.129735 5.033885 1.099752 5.287718 6.312543 3.943142 5.236493 6.149754 7.054430 3.547675 4.938780 7.536605 8.293035 9.273439 8.596234 9.731505 4.810167 6.130325 4.829231 1.789349 0.000000 4.969769 3.210954 2.798742 3.846243 2.956284 4.774039 2.727916 5.957959 7.075486 4.196233 2.203351 5.050548 1.103252 3.547377 4.660733 2.330808 3.817377 4.413245 5.352583 2.315084 3.801200 5.763326 6.512356 7.517762 6.871971 7.949666 4.935225 6.058591 5.167015 1.787006 1.796447 0.000000 C10H19NO2 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 0 166.11249999999995 AuxInfo=1/0/N:9,12,13,8,6,4,5,7,10,11,3,1,2/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:32O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s1s3;s2s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4153498 0.2823737 0.2498835 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= 6786 NPrTT= 33741 LenC2= 6100 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.39D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.472850612058 -596.259532903072 0.213317708987 -596.757048731332 -0.497515828260 -596.866011027266 -0.108962295934 -596.888604828617 -0.022593801352 -596.904485314474 -0.015880485856 -596.904986978752 -0.000501664278 -596.905017522289 -0.000030543537 -596.905027866319 -0.000010344030 -596.905152078709 -0.000124212389 -596.905151985575 0.000000093133 -596.905152213171 -0.000000227596 -596.905152253166 -0.000000039995 -596.905152261066 -0.000000007899 -596.905152261160 -0.000000000094 -596.905152261225 -0.000000000065 -596.905152261221 0.000000000005 -596.905152261 17 5.938853668356e+02 -2.995767562035e+03 1.002460276502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289548. IVT= 105922 IEndB= 105922 NGot= 4160749568 MDV= 4059873341 LenX= 4059873341 LenY= 4059844676 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= 14196 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192982. 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= 14196 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= 6.03D-15 1.01D-09 XBig12= 1.62D+02 7.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 8.10D+01 1.95D+00. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 8.67D-02 3.15D-02. 95 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 5.73D-05 9.26D-04. 42 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 3.10D-09 5.55D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 1.09D-13 3.09D-08. 1 vectors produced by pass 6 Test12= 6.03D-15 1.01D-09 XBig12= 5.31D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 429 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.798 -2.730 124.483 9.063 -1.184 94.965 211.215 -25.008 226.939 30.223 -14.344 162.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972.800S Tue May 2 23:50:03 2017 -18.75483 -18.75289 -14.05708 -10.02433 -10.01770 -9.94077 -9.91479 -9.90202 -9.89800 -9.89481 -9.89227 -9.89204 -9.88199 -0.97566 -0.95754 -0.85947 -0.73454 -0.70320 -0.69437 -0.66923 -0.64130 -0.58844 -0.57797 -0.53567 -0.51836 -0.46767 -0.45084 -0.44053 -0.42779 -0.42210 -0.39860 -0.39322 -0.38327 -0.37975 -0.36988 -0.36674 -0.35748 -0.35555 -0.34945 -0.34129 -0.33074 -0.32055 -0.31340 -0.31077 -0.29167 -0.28843 -0.28176 -0.27913 -0.23573 -0.22103 -0.21372 -0.07357 -0.01653 0.06301 0.07252 0.08208 0.09453 0.10046 0.10284 0.10979 0.11672 0.12624 0.13468 0.13759 0.14378 0.14598 0.15455 0.15786 0.16757 0.17606 0.17756 0.17959 0.18194 0.18615 0.18736 0.19211 0.20408 0.21606 0.22503 0.22951 0.23767 0.24319 0.25120 0.25169 0.26099 0.27093 0.27558 0.28262 0.28696 0.30483 0.30608 0.32488 0.33364 0.33570 0.34381 0.35413 0.36436 0.37023 0.37898 0.38784 0.39401 0.42558 0.43586 0.44053 0.46794 0.47576 0.48242 0.48897 0.49491 0.50964 0.52986 0.53735 0.59272 0.61849 0.65024 0.68057 0.69507 0.72272 0.74673 0.75540 0.80276 0.83484 0.85281 0.85899 0.87021 0.89771 0.90848 0.92456 0.95703 0.97925 0.98617 0.98951 0.99775 1.04819 1.07396 1.07610 1.08194 1.08515 1.08993 1.10524 1.11562 1.13512 1.14607 1.16286 1.17963 1.19213 1.21311 1.26548 1.30661 1.32028 1.34202 1.44543 1.53216 1.65337 1.68824 22.37176 22.40618 22.48455 22.55875 22.59792 22.61003 22.62744 22.64285 22.66946 22.67725 31.47209 41.53250 41.54034 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.249948 -0.240808 -0.166429 -0.353438 -0.370107 -0.360064 -0.399045 -0.356491 -0.694958 0.251047 0.221927 -0.732635 -0.785343 0.183766 0.201087 0.189939 0.240385 0.189163 0.198389 0.222337 0.264321 0.194233 0.199067 0.212351 0.209534 0.216926 0.259066 0.239819 0.256393 0.243834 0.269195 0.246487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.249948 -0.240808 -0.166429 0.031415 0.060217 0.027487 0.087613 0.036809 -0.056147 0.251047 0.221927 0.022643 -0.025827 0.00000 8.75077804e-01 9.40687569e-01 3.42272289e-01 1.47797721e+02 -2.72963157e+00 1.24483368e+02 9.06283642e+00 -1.18440388e+00 9.49650506e+01 -12.6599 -7.2272 0.0004 0.0005 0.0008 12.5741 28.3551 44.8325 46.3662 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 28.0980 44.4546 46.2055 56.8365 86.1866 91.0488 125.4932 144.3081 155.1909 197.3502 214.8323 221.9881 235.8851 281.6772 302.8090 370.5642 403.3001 419.5837 426.4604 446.6649 549.0415 555.1839 601.0429 627.8499 706.9637 726.5712 741.5780 783.2103 864.7580 889.5338 919.2110 966.3584 981.8762 1009.4298 1017.1446 1028.3983 1034.9767 1039.0815 1065.1133 1080.5338 1118.3752 1120.2197 1152.0433 1197.4346 1235.3530 1239.6010 1250.6129 1279.0903 1288.9186 1292.7092 1298.0544 1334.9459 1346.0789 1357.3352 1377.0489 1380.7108 1389.2669 1391.3424 1426.0292 1443.5677 1444.8782 1464.3882 1465.1250 1469.3007 1476.2582 1476.8339 1478.5206 1484.5175 1489.5411 1604.1481 1613.2899 2952.0064 2957.3152 2968.0827 2973.0083 2978.3135 2992.2250 2994.8267 3007.7066 3010.6316 3030.9874 3040.8278 3050.2949 3069.3320 3072.5948 3084.9546 3100.7582 3101.2539 3131.0070 3132.1459 4.2654 3.0747 2.5806 2.4892 3.8924 3.1271 1.7300 3.2772 2.5633 1.0911 1.0410 3.4140 1.1113 3.9181 4.3867 3.0884 4.5837 2.6118 2.8575 3.7955 3.9675 2.8131 3.6604 3.5264 4.2152 1.0665 1.1009 1.2137 1.4778 1.8909 2.1062 2.1464 1.3080 2.8091 1.7237 2.8369 1.7414 1.7879 2.8404 2.2335 4.2755 2.6299 1.8792 1.6569 1.4362 2.0133 2.2012 1.3913 1.0857 1.2446 1.1847 1.4873 1.5121 1.6455 1.3562 1.2149 1.2338 1.2170 1.1007 1.0723 1.0486 1.0742 1.0689 1.0748 1.0795 1.0586 1.0425 1.0813 1.0930 6.2973 9.1625 1.0595 1.0594 1.0597 1.0364 1.0654 1.0945 1.0383 1.0995 1.0356 1.1024 1.0602 1.1003 1.1007 1.0993 1.0969 1.0963 1.1040 1.1032 1.0995 0.0020 0.0036 0.0032 0.0047 0.0170 0.0153 0.0161 0.0402 0.0364 0.0250 0.0283 0.0991 0.0364 0.1832 0.2370 0.2499 0.4393 0.2709 0.3062 0.4461 0.7046 0.5109 0.7791 0.8190 1.2413 0.3317 0.3567 0.4386 0.6511 0.8815 1.0485 1.1809 0.7430 1.6864 1.0507 1.7677 1.0990 1.1373 1.8986 1.5364 3.1507 1.9444 1.4695 1.3997 1.2914 1.8227 2.0284 1.3412 1.0627 1.2254 1.1761 1.5616 1.6143 1.7862 1.5152 1.3646 1.4031 1.3881 1.3187 1.3166 1.2898 1.3573 1.3518 1.3671 1.3861 1.3604 1.3427 1.4039 1.4289 9.5476 14.0504 5.4401 5.4587 5.5004 5.3974 5.5681 5.7735 5.4869 5.8605 5.5304 5.9672 5.7759 6.0315 6.1096 6.1147 6.1503 6.2104 6.2559 6.3721 6.3551 0.3803 6.8438 0.9903 1.6663 1.9114 0.1139 0.0697 0.7353 0.1556 0.5320 0.6279 2.2406 0.0012 7.9065 3.0215 0.9824 0.7057 2.0477 0.2817 4.4843 20.0616 0.3029 13.1694 5.0397 3.1471 11.6141 3.6184 11.2836 3.0219 4.3440 0.5851 33.6926 24.3846 10.8552 10.3498 2.4371 5.0567 14.4011 0.8535 0.1643 18.4920 13.2611 61.9810 49.1029 48.4278 156.5761 35.2904 46.6633 14.9571 0.1166 16.0278 79.9673 53.4549 2.3093 40.9350 39.8938 51.7009 10.9097 37.6588 43.7594 17.8496 0.5548 1.0759 6.5177 1.7648 4.7595 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