Gaussian 09 GINC-KIMIK2026 CBGUSER 000180223 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30879.inp" -scrdir="/scratch/" chk=000180223.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 000180223 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 16 12 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 R32 R33 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 9 14 16 12 5 6 9 17 7 18 19 11 12 20 8 21 22 10 23 24 10 25 26 13 14 15 16 27 28 29 30 31 32 1.2086 1.3953 1.4009 1.2075 1.5386 1.5454 1.5315 1.124 1.5333 1.1085 1.1092 1.4896 1.5415 1.1223 1.5345 1.1068 1.1072 1.5324 1.1067 1.1089 1.5151 1.1072 1.1093 1.4478 1.3757 1.5004 1.3677 1.0751 1.0654 1.0965 1.1012 1.0996 1.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 14 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 11 11 12 5 5 5 8 8 21 7 7 7 10 10 23 1 1 4 8 8 8 9 9 25 6 6 13 3 3 6 11 11 16 2 2 11 12 12 12 29 29 30 2 2 13 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 6 9 17 9 17 17 7 18 19 18 19 19 11 12 20 12 20 20 8 21 22 21 22 22 10 23 24 23 24 24 4 10 10 9 25 26 25 26 26 13 14 14 6 15 15 16 27 27 11 28 28 29 30 31 30 31 31 13 32 32 105.9859 112.1656 108.8152 108.4833 110.9701 108.0368 108.2631 112.6394 109.5429 108.8423 110.571 109.8137 105.1473 112.2681 110.5013 108.2373 108.3028 109.5677 107.8693 111.4451 110.0994 109.6448 109.9393 109.7524 105.8043 111.8322 110.1139 109.7822 109.6519 109.447 105.835 121.5362 122.1703 116.2755 110.6242 110.9487 110.4342 109.2726 109.7365 105.7035 126.0889 127.3058 106.6041 122.4476 122.4456 115.1046 106.655 124.9759 128.3556 110.2833 113.3803 136.3358 112.112 111.0213 111.6848 107.1617 107.4334 107.1641 110.4712 113.0714 136.4566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 14 14 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 12 12 20 20 4 4 11 11 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 4 4 4 6 6 14 14 6 6 13 13 3 3 3 6 6 6 11 11 27 27 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 5 5 5 5 5 5 5 5 5 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 11 28 13 32 7 18 19 7 18 19 7 18 19 11 12 20 11 12 20 11 12 20 1 10 1 10 1 10 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 3 15 3 15 3 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 16 27 16 27 2 28 2 28 29 30 31 29 30 31 2 32 2 32 0.0853 -179.6819 -0.2013 179.5336 70.3952 -53.1104 -167.5735 -52.7706 -176.2762 69.2608 -170.3497 66.1447 -48.3184 -168.1008 70.8749 -47.0379 -46.1565 -167.1808 74.9064 72.3825 -48.6418 -166.5546 -126.2467 52.2422 109.8741 -71.6369 -8.528 169.9609 56.0482 -66.2206 177.767 178.9806 56.7118 -59.3005 -65.4326 172.2986 56.2862 -54.216 126.2336 68.0645 -111.4859 -174.5109 5.9387 12.1195 -167.3539 -111.2338 69.2928 130.2577 -49.2157 -54.8525 -177.0296 66.8323 67.5085 -54.6686 -170.8067 -176.5089 61.3139 -54.8241 51.9241 -69.5229 173.6106 174.3655 52.9185 -63.948 -69.9535 168.5995 51.733 126.0517 -111.5168 3.9552 -52.4268 70.0047 -174.5233 -179.8011 1.4428 -0.1743 -178.9304 179.6739 -0.6356 0.0531 179.7436 -114.0954 5.7288 125.2693 65.378 -174.7978 -55.2573 0.2334 -179.4126 178.9336 -0.7124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 8256 NPrTT= 42000 LenC2= 7756 LenP2D= 26262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.11D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00205 0.00448 0.00532 0.00617 0.00681 0.00728 0.01443 0.01702 0.01784 0.02073 0.02256 0.02283 0.02339 0.02855 0.03405 0.03989 0.04038 0.04308 0.04526 0.04691 0.04799 0.04865 0.05097 0.05347 0.05507 0.05855 0.06135 0.06820 0.07041 0.07141 0.07353 0.08091 0.08124 0.08439 0.08482 0.09152 0.10501 0.12123 0.13899 0.14825 0.15324 0.15827 0.16002 0.16021 0.16067 0.16166 0.17415 0.18096 0.19353 0.21729 0.23119 0.23936 0.24371 0.24990 0.25207 0.25867 0.27240 0.27496 0.28095 0.28167 0.28402 0.29210 0.30017 0.30701 0.31227 0.31545 0.32474 0.32680 0.32714 0.32740 0.32885 0.32905 0.32945 0.32984 0.33123 0.33425 0.33616 0.33702 0.34122 0.36664 0.37352 0.37700 0.38818 0.42388 0.44828 0.48028 0.51139 0.83536 1.00969 RFO step: Lambda=-5.19050547D-08. 1 2 0.00098319 0.00000073 0.00000055 0.00000007 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 R32 R33 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 A59 A60 A61 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.38055 2.65513 2.66324 2.37591 2.94915 2.95592 2.90290 2.08788 2.92394 2.08954 2.09420 2.87226 2.94203 2.09292 2.92141 2.09669 2.09144 2.94080 2.09061 2.09415 2.88806 2.09799 2.08511 2.74928 2.61925 2.87318 2.60851 2.05629 2.05380 2.09438 2.08042 2.08707 2.05181 1.85394 1.95376 1.90981 1.90337 1.94239 1.87172 1.88068 1.97264 1.90981 1.88647 1.93893 1.89743 1.85397 1.97679 1.93102 1.92400 1.87126 1.88134 1.87561 1.93977 1.92845 1.91052 1.90958 1.91894 1.85472 1.94296 1.93264 1.90793 1.91098 1.90145 1.86603 2.12471 2.12958 2.02823 1.93762 1.90137 1.95044 1.89416 1.89812 1.88047 2.21058 2.21531 1.85725 2.12145 2.13366 2.02790 1.86815 2.20738 2.20758 1.92496 2.01745 2.34074 1.90938 1.92761 1.93575 1.89648 1.87275 1.92062 1.92047 2.01522 2.34745 -0.00265 -3.13646 0.00032 3.13319 1.25963 -0.91098 -2.92275 -0.90210 -3.07270 1.19871 -2.95528 1.15730 -0.85447 -2.98754 1.19412 -0.87809 -0.84420 -2.94572 1.26525 1.20868 -0.89285 -2.96506 -2.21844 0.88469 1.89636 -1.28370 -0.15108 2.95205 0.97507 -1.14833 3.09812 3.12968 1.00628 -1.03046 -1.11946 3.04032 1.00358 -1.01806 2.13588 1.11708 -2.01216 3.13172 0.00249 0.43691 -2.72431 -1.72648 1.39548 2.53825 -0.62297 -0.96873 -3.09900 1.13276 1.16565 -0.96462 -3.01605 -3.08686 1.06606 -0.98536 0.92094 -1.16395 3.04343 3.06369 0.97881 -1.09700 -1.18437 3.01393 0.93812 2.19499 -1.99900 0.04217 -0.90802 1.18118 -3.06084 -3.13481 0.01948 -0.00352 -3.13240 3.13507 -0.01629 0.00381 3.13564 -1.85366 0.23300 2.36710 1.30771 -2.88881 -0.75472 0.00197 -3.12858 3.13085 0.00031 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00011 0.00001 0.00000 0.00009 0.00006 -0.00005 -0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00017 0.00001 0.00007 0.00002 -0.00002 0.00000 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0.00008 -0.00027 -0.00014 0.00035 0.00044 0.00035 0.00020 0.00029 0.00019 0.00024 0.00033 0.00023 0.00166 0.00174 0.00169 0.00177 0.00156 0.00163 -0.00023 0.00010 -0.00044 -0.00012 -0.00046 -0.00013 -0.00022 -0.00015 -0.00018 -0.00026 -0.00018 -0.00021 -0.00015 -0.00007 -0.00010 0.00004 0.00022 0.00017 -0.00006 0.00011 0.00007 0.00004 0.00021 0.00016 0.00013 -0.00002 -0.00001 0.00000 -0.00016 -0.00014 0.00039 0.00050 0.00032 0.00044 -0.00034 -0.00001 -0.00028 0.00005 0.00191 0.00168 0.00179 0.00158 0.00135 0.00147 -0.00025 -0.00028 -0.00036 -0.00039 2.38069 2.65511 2.66320 2.37599 2.94919 2.95583 2.90268 2.08790 2.92390 2.08953 2.09422 2.87206 2.94203 2.09301 2.92139 2.09670 2.09143 2.94077 2.09058 2.09415 2.88791 2.09803 2.08508 2.74932 2.61922 2.87320 2.60849 2.05624 2.05377 2.09438 2.08038 2.08705 2.05179 1.85395 1.95365 1.90968 1.90326 1.94260 1.87173 1.88081 1.97260 1.90978 1.88654 1.93883 1.89750 1.85401 1.97698 1.93091 1.92396 1.87134 1.88139 1.87544 1.93967 1.92850 1.91048 1.90954 1.91901 1.85480 1.94282 1.93261 1.90796 1.91101 1.90154 1.86605 2.12464 2.12955 2.02833 1.93765 1.90129 1.95052 1.89405 1.89816 1.88051 2.21053 2.21541 1.85719 2.12152 2.13347 2.02803 1.86818 2.20758 2.20734 1.92500 2.01747 2.34068 1.90931 1.92741 1.93588 1.89643 1.87282 1.92075 1.92045 2.01530 2.34739 -0.00252 -3.13660 0.00041 3.13329 1.25956 -0.91086 -2.92271 -0.90227 -3.07269 1.19865 -2.95547 1.15730 -0.85455 -2.98754 1.19397 -0.87792 -0.84429 -2.94597 1.26533 1.20887 -0.89281 -2.96470 -2.21858 0.88468 1.89630 -1.28362 -0.15135 2.95191 0.97543 -1.14789 3.09846 3.12988 1.00657 -1.03027 -1.11923 3.04064 1.00381 -1.01641 2.13762 1.11877 -2.01038 3.13328 0.00412 0.43668 -2.72421 -1.72693 1.39536 2.53779 -0.62311 -0.96896 -3.09915 1.13258 1.16538 -0.96480 -3.01626 -3.08701 1.06599 -0.98547 0.92098 -1.16373 3.04360 3.06363 0.97892 -1.09694 -1.18434 3.01414 0.93828 2.19512 -1.99902 0.04216 -0.90802 1.18102 -3.06099 -3.13443 0.01999 -0.00319 -3.13197 3.13473 -0.01630 0.00353 3.13569 -1.85176 0.23468 2.36889 1.30929 -2.88746 -0.75325 0.00172 -3.12886 3.13049 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.006194 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.600588e-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 R32 R33 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 9 14 16 12 5 6 9 17 7 18 19 11 12 20 8 21 22 10 23 24 10 25 26 13 14 15 16 27 28 29 30 31 32 1.2597 1.405 1.4093 1.2573 1.5606 1.5642 1.5361 1.1049 1.5473 1.1057 1.1082 1.5199 1.5569 1.1075 1.5459 1.1095 1.1067 1.5562 1.1063 1.1082 1.5283 1.1102 1.1034 1.4549 1.386 1.5204 1.3804 1.0881 1.0868 1.1083 1.1009 1.1044 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A59 A60 A61 14 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 11 11 12 5 5 5 8 8 21 7 7 7 10 10 23 1 1 4 8 8 8 9 9 25 6 6 13 3 3 6 11 11 16 2 2 11 12 12 12 29 29 30 2 2 13 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 6 9 17 9 17 17 7 18 19 18 19 19 11 12 20 12 20 20 8 21 22 21 22 22 10 23 24 23 24 24 4 10 10 9 25 26 25 26 26 13 14 14 6 15 15 16 27 27 11 28 28 29 30 31 30 31 31 13 32 32 106.2231 111.9419 109.4238 109.0551 111.2906 107.2414 107.755 113.0242 109.4239 108.0867 111.0927 108.7146 106.2244 113.2617 110.6395 110.2372 107.2153 107.793 107.4646 111.1408 110.4923 109.4645 109.4108 109.9469 106.2679 111.3234 110.732 109.3166 109.4914 108.9449 106.9154 121.7367 122.0161 116.209 111.0173 108.9406 111.7522 108.5276 108.7541 107.7431 126.6568 126.9279 106.4124 121.5502 122.2499 116.1899 107.0371 126.4735 126.4849 110.2923 115.5912 134.1145 109.3997 110.4437 110.9104 108.6605 107.3007 110.0433 110.0347 115.4635 134.4992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 16 16 14 14 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 12 12 20 20 4 4 11 11 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 4 4 4 6 6 14 14 6 6 13 13 3 3 3 6 6 6 11 11 27 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 5 5 5 5 5 5 5 5 5 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 11 28 13 32 7 18 19 7 18 19 7 18 19 11 12 20 11 12 20 11 12 20 1 10 1 10 1 10 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 3 15 3 15 3 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 16 27 16 27 2 28 2 28 29 30 31 29 30 31 2 32 2 -0.1516 -179.7061 0.0185 179.5185 72.1713 -52.195 -167.4614 -51.6864 -176.0527 68.6809 -169.325 66.3086 -48.9578 -171.1734 68.418 -50.3107 -48.369 -168.7776 72.4937 69.2521 -51.1565 -169.8852 -127.1072 50.6889 108.6532 -73.5507 -8.6564 169.1397 55.8676 -65.7944 177.509 179.3176 57.6556 -59.041 -64.1406 174.1974 57.5008 -58.3308 122.3772 64.004 -115.288 179.4345 0.1425 25.0331 -156.0914 -98.9203 79.9551 145.4308 -35.6937 -55.5043 -177.5595 64.9024 66.7866 -55.2687 -172.8067 -176.8638 61.081 -56.4571 52.766 -66.6892 174.3755 175.5367 56.0815 -62.8537 -67.8595 172.6853 53.7501 125.7638 -114.5341 2.4161 -52.0256 67.6764 -175.3733 -179.6115 1.1164 -0.2014 -179.4736 179.6263 -0.9332 0.2184 179.6588 -106.2069 13.3501 135.6248 74.9262 -165.5167 -43.242 0.1127 -179.2543 179.3847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580637 0.000000 4.872141 5.426739 0.000000 2.396321 4.658016 2.775924 0.000000 3.468600 6.049100 3.163798 1.538633 0.000000 3.396241 3.721348 2.414934 1.545380 2.559255 0.000000 4.050249 6.366798 4.354612 2.556333 1.533346 3.169596 0.000000 3.480197 6.258486 5.427952 3.001515 2.535032 3.783693 1.534511 0.000000 1.208617 4.488217 4.256649 1.531460 2.496535 2.535261 2.915620 2.505863 0.000000 2.388775 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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 0 204.13729999999993 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659443 0.000000 4.920609 5.369215 0.000000 2.445915 4.722695 2.846022 0.000000 3.550066 6.140364 3.295397 1.560621 0.000000 3.453364 3.765634 2.460273 1.564206 2.589714 0.000000 4.139593 6.508609 4.527111 2.592009 1.547283 3.229838 0.000000 3.556815 6.436900 5.575729 3.031569 2.551358 3.853340 1.545942 0.000000 1.259730 4.581950 4.311582 1.536149 2.527802 2.559578 2.955176 2.542332 0.000000 2.442126 5.095272 5.346097 2.601760 2.990443 3.255116 2.561515 1.556203 1.528298 0.000000 3.430234 2.290424 3.292129 2.575819 3.948376 1.519936 4.529751 4.788386 2.958655 3.738258 0.000000 4.713522 4.570127 1.257275 2.566580 3.152097 1.556858 4.045025 5.046543 3.923660 4.717793 2.476832 0.000000 3.553107 2.285724 3.560136 3.271669 4.776887 2.658415 5.635957 5.819707 3.567200 4.675104 1.454855 3.189139 0.000000 4.161106 1.405036 4.552306 3.717738 4.989828 2.600538 5.228726 5.280951 3.728788 4.087706 1.386049 3.572451 2.275358 0.000000 6.024895 4.875270 2.435675 3.921719 4.321610 2.612448 4.866266 5.951483 5.156590 5.678497 3.232418 1.520420 4.065134 3.874290 0.000000 4.311804 1.409325 4.850033 4.479522 6.000779 3.755237 6.683617 6.689499 4.472150 5.372286 2.280087 4.357029 1.380364 2.250943 4.940803 0.000000 2.540843 4.947522 2.513927 1.104858 2.186805 2.166088 3.524836 3.969567 2.148393 3.509091 2.868661 2.695086 3.068591 4.175921 4.199407 4.383618 0.000000 4.466476 6.511166 2.721258 2.192243 1.105738 2.766225 2.201854 3.518822 3.485708 4.004861 4.235767 2.743556 5.038379 5.343583 3.789293 6.324229 2.557857 0.000000 3.567467 6.885480 3.902376 2.176584 1.108205 3.520621 2.173142 2.813216 2.816661 3.383882 4.742950 4.032612 5.358992 5.840105 5.303797 6.606061 2.426432 1.770740 0.000000 4.002015 4.052384 3.258224 2.207229 2.767171 1.107528 2.848949 3.499632 2.917036 3.062059 2.136734 2.164575 3.517383 2.691658 2.681666 4.394206 3.086575 2.966745 3.824515 0.000000 4.630229 6.116416 4.464533 2.898554 2.197070 2.958006 1.109520 2.181986 3.374049 2.855507 4.235183 3.725368 5.514510 4.752918 4.238107 6.468493 3.921326 2.538315 3.098768 2.246126 0.000000 5.078627 7.596388 5.146009 3.539710 2.181791 4.209404 1.106741 2.186824 3.961236 3.520332 5.581526 4.791359 6.668345 6.297911 5.516923 7.757394 4.344416 2.529866 2.484753 3.810526 1.773098 0.000000 4.469181 6.959217 6.475356 4.037669 3.516380 4.629330 2.196522 1.106302 3.493930 2.189650 5.502546 5.827240 6.638887 5.776725 6.541610 7.392987 5.028545 4.370432 3.826999 4.059608 2.500184 2.543944 0.000000 3.585968 7.166591 6.016165 3.432189 2.828372 4.568341 2.179768 1.108176 2.842285 2.183941 5.491541 5.689489 6.342834 6.105433 6.744148 7.264723 4.159291 3.834978 2.637367 4.407049 3.092631 2.493612 1.779151 0.000000 3.111243 4.488905 5.334701 2.908018 3.423119 2.987205 2.850230 2.185388 2.155590 1.110209 3.324460 4.482408 4.471453 3.376173 5.194472 5.021186 3.907637 4.268895 4.084606 2.522825 2.696481 3.857845 2.488484 3.092968 0.000000 2.551398 5.435416 6.318803 3.524608 3.975063 4.223899 3.528283 2.216289 2.153484 1.103392 4.448894 5.725208 5.218168 4.628260 6.698972 5.734426 4.286772 5.032731 4.180050 4.077440 3.877700 4.372564 2.571248 2.506725 1.787923 0.000000 3.593909 3.337099 3.232270 3.287503 4.729690 3.028836 5.832615 6.102927 3.757862 5.087284 2.276573 3.267205 1.088139 3.328175 4.353680 2.208098 2.724090 4.914458 5.145308 4.057250 5.867891 6.794286 7.031327 6.476340 5.087631 5.643257 0.000000 4.758752 2.115304 5.215187 4.242425 5.302246 3.086587 5.230660 5.230617 4.165198 4.128577 2.280244 4.094975 3.354916 1.086827 4.135420 3.254169 4.898575 5.670427 6.225177 2.762346 4.594285 6.258505 5.525582 6.168033 3.200101 4.644986 4.391340 0.000000 6.404722 5.581426 3.065077 4.170330 4.214728 2.986457 4.475826 5.680671 5.382561 5.653029 3.889377 2.158569 4.933316 4.419687 1.108298 5.811866 4.642037 3.619297 5.244989 2.685898 3.717863 4.981425 6.141531 6.522092 5.135459 6.714037 5.263692 4.451276 0.000000 6.833681 5.562698 2.587529 4.722877 5.073689 3.539108 5.763883 6.927575 6.048483 6.691711 4.052013 2.166329 4.609119 4.736842 1.100908 5.468356 4.801386 4.388087 5.965772 3.752696 5.200938 6.326500 7.556988 7.657246 6.263088 7.713162 4.732256 5.078520 1.794745 0.000000 6.092321 4.113764 3.232346 4.285010 4.927646 2.772202 5.323212 6.204730 5.282460 5.713419 2.913853 2.174874 3.788973 3.190426 1.104430 4.390388 4.636908 4.590021 5.949379 2.722874 4.596677 6.087677 6.716689 7.081189 5.066153 6.653607 4.315121 3.361051 1.782166 1.806987 0.000000 5.000453 2.116807 5.694277 5.440064 6.981942 4.811901 7.715433 7.657717 5.353074 6.291335 3.358831 5.323220 2.277117 3.251588 5.879939 1.085770 5.225778 7.308343 7.514002 5.479265 7.539076 8.789063 8.367690 8.173189 5.988147 6.543913 2.790208 4.176554 6.802437 6.299207 5.309888 0.000000 0.6798539 0.4507474 0.3396426 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= 190 190 190 190 190 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 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= 8256 NPrTT= 42000 LenC2= 7733 LenP2D= 26073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.11D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.338307681336 -729.339036958457 -0.000729277121 -729.581864055232 -0.242827096775 -729.639768510835 -0.057904455603 -729.666024687299 -0.026256176464 -729.667844161276 -0.001819473977 -729.668127942153 -0.000283780877 -729.668143754876 -0.000015812724 -729.668146900542 -0.000003145666 -729.668211718471 -0.000064817929 -729.668211819749 -0.000000101278 -729.668211984254 -0.000000164506 -729.668212126058 -0.000000141803 -729.668212140073 -0.000000014015 -729.668212140931 -0.000000000859 -729.668212140952 -0.000000000020 -729.668212140978 -0.000000000027 -729.668212141 17 7.269539095232e+02 -3.982479214743e+03 1.385756579017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.73855751e-01 5.18288055e-01 1.42803822e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 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 -0.029364695 -0.048565938 -0.054451232 -0.003509419 -0.002533616 0.000831546 0.015863178 0.030133073 -0.067577129 -0.002517170 0.001211039 -0.014187698 0.005724462 0.011386447 -0.004980830 0.014737702 -0.000989427 0.007848184 0.006787900 0.003540766 0.002038727 0.010749957 -0.000642602 0.006238309 0.019984485 0.040162067 0.042001529 -0.000558443 -0.011957047 0.005913878 -0.003573045 -0.002854412 0.003188408 -0.010185097 -0.023776327 0.058516363 0.005143660 0.003371554 0.002042362 -0.004831837 -0.002471075 -0.002792570 -0.013010587 0.013488267 0.005329495 -0.005185765 -0.002944528 0.004586133 0.003055291 -0.003868943 0.010019541 0.000018482 -0.001521186 0.000072035 0.000173657 -0.001581916 0.001175726 -0.007546335 0.001347315 -0.005843145 -0.000386142 -0.000336886 0.001784245 -0.000192407 0.000204641 -0.000054604 0.000186095 -0.000260635 0.000402307 -0.001141050 0.000919567 -0.000963877 -0.000080208 0.003495276 0.001320283 -0.001976922 0.002808544 -0.002542396 -0.000978690 0.000832530 -0.009463194 0.007651889 0.001711223 0.014767773 0.005068593 -0.002347162 0.004891169 0.001260708 0.000721304 -0.002747503 -0.000898891 -0.004016456 0.001853065 -0.010469357 -0.004665458 -0.009216902 0.067577129 0.015259919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.680797454863 -729.680825829015 -0.000028374152 -729.680824426978 0.000001402038 -729.680826141313 -0.000001714336 -729.680826218288 -0.000000076974 -729.680826226101 -0.000000007814 -729.680826226373 -0.000000000272 -729.680826226431 -0.000000000058 -729.680826226449 -0.000000000018 -729.680826226 9 7.261480084495e+02 -3.948315715165e+03 1.369199625553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13255 0.85912 0.97880 0.86358 1.00694 1.24008 1.11528 0.33791 0.34129 0.31470 1.13242 0.85928 0.96192 0.87886 1.12424 1.20439 1.08565 0.29177 0.41866 0.24233 1.13255 0.85912 0.97733 0.86836 0.99876 1.27695 1.08972 0.35929 0.40288 0.23561 1.17431 0.81399 0.72048 0.65952 0.85837 0.85895 0.91434 0.06295 0.01350 0.12737 1.17429 0.81418 0.72058 0.66576 0.85615 0.91551 0.88596 0.08883 0.20467 0.12704 1.17429 0.81390 0.71920 0.69772 0.86623 0.85647 0.91644 0.08703 0.07507 0.17535 1.17429 0.81427 0.72202 0.62938 0.90931 0.86540 0.88178 0.19648 0.08500 0.13663 1.17431 0.81427 0.72362 0.63152 0.86242 0.86010 0.92824 0.11758 0.06227 0.21376 1.17470 0.81375 0.79212 0.38266 0.70623 0.90314 0.81981 0.11503 0.05642 0.07246 1.17426 0.81414 0.72506 0.65267 0.86527 0.92699 0.88870 0.09494 0.20349 0.16305 1.17434 0.81399 0.74961 0.39725 0.87854 0.83715 0.89269 -0.09265 0.13118 -0.21790 1.17472 0.81378 0.79568 0.36993 0.67069 0.88765 0.86126 0.15351 0.06539 0.00693 1.17433 0.81412 0.75011 0.53918 0.86393 0.83444 0.93959 0.05801 0.18946 0.20464 1.17440 0.81415 0.75963 0.55035 0.75043 0.84110 0.96860 0.12839 0.19807 0.18446 1.17419 0.81425 0.72603 0.71896 0.91854 0.91943 0.90246 0.20175 0.20784 0.20682 1.17447 0.81416 0.77320 0.47232 0.95444 0.87269 0.71358 0.15805 0.20367 0.04267 0.50995 0.20050 0.51399 0.25467 0.51288 0.26874 0.51382 0.24614 0.51557 0.29181 0.51361 0.26824 0.51452 0.27072 0.51299 0.27335 0.50938 0.26985 0.50983 0.24396 0.50841 0.21894 0.51273 0.21281 0.50199 0.26060 0.50517 0.23614 0.50474 0.23986 0.51036 0.22680 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 O C C C 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 -0.190257 -0.199514 -0.200563 -0.203767 -0.452966 -0.381699 -0.414560 -0.388077 0.163694 -0.508576 0.435800 0.200456 -0.367804 -0.369587 -0.790285 -0.179253 0.289550 0.231339 0.218381 0.240039 0.192628 0.218159 0.214764 0.213659 0.220768 0.246212 0.272653 0.274462 0.237404 0.258687 0.255407 0.262844 0.00000 6.41492544e-01 6.46408320e-01 1.55965895e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6305 1.6430 3.9643 4.5906 -87.3656 -104.2438 -96.0179 -0.5835 4.9618 2.5378 8.5102 -8.3681 -0.1421 -0.5835 4.9618 2.5378 -19.4597 -2.0776 5.8730 -8.1552 -11.5774 -25.6043 -12.0549 -3.5447 31.9615 -12.2316 -2437.1093 -1553.2727 -573.8506 77.6699 107.6275 34.0156 25.9926 32.6497 -18.9246 -661.1261 -519.5559 -399.9784 25.8622 25.3024 21.7257 0 -729.6808262 7.488E-9 2.02E-5 6.3271195,-6.2214565,-0.105663,-0.433841,3.6889774,1.8867751 C01 [X(C13H16O3)] 0.6414925 0.6464083 1.559659 @ -0.000016477 -0.000029920 -0.000033323 0.000008680 0.000006669 -0.000016874 0.000010075 0.000013586 0.000002069 -0.000039612 -0.000058886 0.000020649 0.000014888 -0.000028108 0.000000585 -0.000025170 -0.000005558 -0.000023376 -0.000015067 0.000007730 0.000013154 -0.000003949 -0.000005413 0.000000038 0.000067871 0.000079200 0.000073166 -0.000031785 0.000003015 -0.000044028 0.000036059 0.000029375 0.000007405 -0.000008357 -0.000017222 0.000014978 0.000024884 0.000000206 -0.000010280 -0.000036551 0.000005708 -0.000011014 0.000013433 0.000002543 -0.000013591 -0.000004933 -0.000002911 0.000003653 0.000009033 0.000012558 -0.000007155 0.000005902 -0.000000031 0.000012013 0.000007960 0.000002308 -0.000002801 0.000017304 -0.000013747 0.000007041 -0.000011696 -0.000004662 0.000011655 -0.000002922 0.000000752 0.000003978 -0.000003726 0.000003869 0.000004006 0.000004010 -0.000002571 0.000009411 -0.000002186 0.000004345 0.000011584 -0.000003571 0.000002039 0.000009004 -0.000007080 -0.000020881 0.000000715 -0.000007567 0.000001613 -0.000020017 -0.000007288 0.000006595 -0.000006980 0.000002559 -0.000009212 -0.000009220 -0.000001279 0.000002280 0.000000099 0.000006558 0.000014731 -0.000006544 204.13729999999993 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000180223 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31594.inp" -scrdir="/scratch/" chk=000180223-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 000180223 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 16 12 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000522 0.000103 0.076838 0.029366 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.062955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.2872606558 192 448 192 59 59 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 0 204.13729999999993 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659443 0.000000 4.920609 5.369215 0.000000 2.445915 4.722695 2.846022 0.000000 3.550066 6.140363 3.295397 1.560621 0.000000 3.453364 3.765634 2.460274 1.564206 2.589713 0.000000 4.139593 6.508609 4.527112 2.592009 1.547283 3.229837 0.000000 3.556815 6.436899 5.575730 3.031569 2.551358 3.853339 1.545942 0.000000 1.259731 4.581950 4.311582 1.536149 2.527802 2.559577 2.955176 2.542331 0.000000 2.442126 5.095272 5.346097 2.601760 2.990443 3.255115 2.561515 1.556203 1.528298 0.000000 3.430234 2.290424 3.292129 2.575819 3.948376 1.519936 4.529751 4.788386 2.958655 3.738258 0.000000 4.713521 4.570126 1.257276 2.566580 3.152097 1.556857 4.045025 5.046543 3.923659 4.717792 2.476831 0.000000 3.553108 2.285724 3.560136 3.271670 4.776887 2.658416 5.635958 5.819707 3.567201 4.675104 1.454855 3.189138 0.000000 4.161106 1.405036 4.552306 3.717738 4.989828 2.600538 5.228726 5.280951 3.728787 4.087705 1.386049 3.572451 2.275358 0.000000 6.024895 4.875270 2.435675 3.921719 4.321609 2.612448 4.866266 5.951484 5.156589 5.678496 3.232417 1.520420 4.065134 3.874290 0.000000 4.311804 1.409325 4.850033 4.479522 6.000779 3.755238 6.683618 6.689499 4.472150 5.372286 2.280087 4.357028 1.380364 2.250943 4.940803 0.000000 2.540843 4.947522 2.513927 1.104858 2.186805 2.166088 3.524836 3.969567 2.148393 3.509091 2.868661 2.695086 3.068591 4.175921 4.199407 4.383619 0.000000 4.466475 6.511165 2.721258 2.192243 1.105737 2.766224 2.201854 3.518821 3.485708 4.004860 4.235766 2.743556 5.038379 5.343583 3.789293 6.324229 2.557857 0.000000 3.567468 6.885480 3.902376 2.176584 1.108206 3.520621 2.173142 2.813216 2.816662 3.383883 4.742950 4.032613 5.358993 5.840106 5.303797 6.606062 2.426433 1.770740 0.000000 4.002014 4.052384 3.258224 2.207228 2.767170 1.107527 2.848949 3.499632 2.917035 3.062058 2.136734 2.164575 3.517383 2.691658 2.681667 4.394205 3.086575 2.966745 3.824514 0.000000 4.630229 6.116415 4.464533 2.898554 2.197069 2.958005 1.109519 2.181986 3.374048 2.855507 4.235182 3.725367 5.514510 4.752917 4.238107 6.468492 3.921326 2.538315 3.098768 2.246125 0.000000 5.078628 7.596388 5.146010 3.539710 2.181791 4.209403 1.106741 2.186824 3.961236 3.520332 5.581526 4.791360 6.668345 6.297911 5.516923 7.757394 4.344416 2.529866 2.484753 3.810526 1.773098 0.000000 4.469180 6.959217 6.475356 4.037669 3.516380 4.629329 2.196522 1.106302 3.493929 2.189650 5.502546 5.827240 6.638887 5.776725 6.541610 7.392987 5.028545 4.370432 3.826999 4.059607 2.500184 2.543944 0.000000 3.585968 7.166591 6.016166 3.432189 2.828372 4.568341 2.179768 1.108176 2.842285 2.183942 5.491541 5.689489 6.342835 6.105433 6.744148 7.264724 4.159291 3.834977 2.637367 4.407049 3.092631 2.493612 1.779151 0.000000 3.111243 4.488905 5.334702 2.908018 3.423119 2.987205 2.850230 2.185388 2.155589 1.110209 3.324460 4.482407 4.471454 3.376172 5.194472 5.021186 3.907637 4.268894 4.084607 2.522824 2.696480 3.857845 2.488483 3.092968 0.000000 2.551398 5.435416 6.318803 3.524608 3.975063 4.223898 3.528283 2.216289 2.153483 1.103392 4.448894 5.725207 5.218168 4.628259 6.698972 5.734426 4.286772 5.032730 4.180050 4.077440 3.877700 4.372564 2.571248 2.506725 1.787924 0.000000 3.593910 3.337099 3.232270 3.287503 4.729689 3.028836 5.832615 6.102927 3.757863 5.087284 2.276573 3.267204 1.088139 3.328175 4.353680 2.208099 2.724090 4.914458 5.145308 4.057250 5.867891 6.794287 7.031327 6.476340 5.087631 5.643257 0.000000 4.758752 2.115304 5.215187 4.242425 5.302246 3.086587 5.230660 5.230617 4.165197 4.128577 2.280244 4.094975 3.354917 1.086827 4.135420 3.254170 4.898575 5.670427 6.225177 2.762346 4.594284 6.258504 5.525581 6.168033 3.200101 4.644986 4.391340 0.000000 6.404722 5.581425 3.065077 4.170329 4.214728 2.986456 4.475826 5.680671 5.382560 5.653028 3.889376 2.158568 4.933315 4.419686 1.108298 5.811865 4.642037 3.619297 5.244989 2.685898 3.717862 4.981426 6.141531 6.522092 5.135458 6.714036 5.263691 4.451276 0.000000 6.833681 5.562698 2.587529 4.722878 5.073689 3.539108 5.763883 6.927575 6.048483 6.691711 4.052013 2.166329 4.609119 4.736843 1.100908 5.468356 4.801387 4.388087 5.965772 3.752697 5.200938 6.326500 7.556988 7.657247 6.263088 7.713162 4.732256 5.078520 1.794745 0.000000 6.092321 4.113764 3.232346 4.285010 4.927646 2.772202 5.323212 6.204730 5.282460 5.713419 2.913853 2.174874 3.788973 3.190427 1.104430 4.390387 4.636908 4.590021 5.949379 2.722874 4.596676 6.087676 6.716689 7.081189 5.066153 6.653606 4.315120 3.361051 1.782165 1.806987 0.000000 5.000453 2.116808 5.694277 5.440064 6.981943 4.811902 7.715434 7.657717 5.353075 6.291336 3.358832 5.323220 2.277117 3.251589 5.879940 1.085771 5.225778 7.308343 7.514003 5.479266 7.539076 8.789064 8.367690 8.173189 5.988147 6.543914 2.790209 4.176555 6.802436 6.299208 5.309888 0.000000 C13H16O3 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 0 204.13729999999993 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6798539 0.4507474 0.3396426 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= 8256 NPrTT= 42000 LenC2= 7733 LenP2D= 26073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.11D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.354517756926 -729.301253687607 0.053264069318 -729.569907708818 -0.268654021211 -729.648020765852 -0.078113057034 -729.676477298122 -0.028456532270 -729.680198542618 -0.003721244496 -729.680690439300 -0.000491896682 -729.680712762038 -0.000022322738 -729.680717359571 -0.000004597533 -729.680816265193 -0.000098905622 -729.680815298312 0.000000966881 -729.680816732395 -0.000001434082 -729.680816745361 -0.000000012966 -729.680816768455 -0.000000023094 -729.680816769680 -0.000000001225 -729.680816769851 -0.000000000172 -729.680816769886 -0.000000000035 -729.680816769889 -0.000000000002 -729.680816770 18 7.261479422786e+02 -3.948315653042e+03 1.369199633338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256499. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 2.06D+02 4.24D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 7.81D+01 1.51D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 1.59D-01 4.95D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 1.15D-04 1.13D-03. 60 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 1.64D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.38D-12 9.45D-08. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 5.55D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.412 -12.589 136.103 4.675 0.451 129.118 222.308 -40.133 229.690 4.321 10.132 275.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.900S Fri Oct 6 07:16:14 2017 -18.83410 -18.76951 -18.75259 -10.00438 -9.98452 -9.95822 -9.95689 -9.93905 -9.92892 -9.91539 -9.91134 -9.90964 -9.90917 -9.90631 -9.90629 -9.90535 -1.02107 -0.96640 -0.94687 -0.77801 -0.75014 -0.71103 -0.68939 -0.68384 -0.66689 -0.62999 -0.56551 -0.54479 -0.53529 -0.52570 -0.49059 -0.48314 -0.46400 -0.43573 -0.42156 -0.41548 -0.41070 -0.40122 -0.39776 -0.39439 -0.38946 -0.37707 -0.37297 -0.36986 -0.35480 -0.35144 -0.34566 -0.33832 -0.32673 -0.31903 -0.31441 -0.31158 -0.28929 -0.28483 -0.28385 -0.25169 -0.22116 -0.20694 -0.19179 -0.08061 -0.06465 -0.03530 0.01528 0.05198 0.07454 0.07903 0.08734 0.08860 0.09898 0.10341 0.11471 0.11819 0.11960 0.12795 0.13137 0.13953 0.14338 0.14849 0.15220 0.15636 0.17016 0.17417 0.18152 0.18923 0.19583 0.20506 0.21234 0.21622 0.21796 0.22491 0.23137 0.23761 0.24055 0.24735 0.25383 0.26078 0.27103 0.28732 0.29905 0.30010 0.30528 0.32792 0.33183 0.33952 0.34853 0.35550 0.35965 0.37391 0.38192 0.38538 0.39770 0.39955 0.40746 0.41301 0.42935 0.44381 0.45280 0.46485 0.47653 0.47994 0.48305 0.50044 0.50834 0.51849 0.52274 0.54877 0.55510 0.57215 0.60729 0.61228 0.61679 0.62647 0.66792 0.68155 0.71208 0.71485 0.73304 0.74493 0.77672 0.79828 0.81682 0.83998 0.85772 0.86935 0.88273 0.88605 0.90845 0.91484 0.92697 0.95810 0.97603 0.99898 1.02078 1.03469 1.04832 1.07587 1.08528 1.08857 1.09927 1.11254 1.13814 1.15380 1.15720 1.17446 1.18204 1.20849 1.23698 1.27410 1.29348 1.39245 1.39630 1.40697 1.48792 1.65469 1.70992 1.71177 22.33542 22.44276 22.46242 22.49795 22.56138 22.59978 22.61311 22.62138 22.64092 22.66115 22.67965 22.69898 22.72448 41.46463 41.54181 41.55258 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 O C C C 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 -0.190344 -0.199520 -0.200543 -0.203358 -0.453186 -0.382330 -0.414639 -0.387950 0.164019 -0.508833 0.435902 0.200556 -0.367852 -0.369587 -0.790260 -0.179200 0.289424 0.231361 0.218419 0.240133 0.192674 0.218156 0.214767 0.213666 0.220828 0.246242 0.272672 0.274452 0.237394 0.258678 0.255415 0.262843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.190344 -0.199520 -0.200543 0.086067 -0.003406 -0.142197 -0.003809 0.040483 0.164019 -0.041763 0.435902 0.200556 -0.095179 -0.095135 -0.038773 0.083642 0.00000 -5.13954761e-01 7.04582794e-01 -1.58150070e+00 1.45412134e+02 -1.25894910e+01 1.36103131e+02 4.67477379e+00 4.50539562e-01 1.29117893e+02 -7.5404 -0.0008 0.0000 0.0003 6.4774 11.0538 36.2256 47.1505 52.9465 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 34.7318 46.9918 52.6093 61.8704 74.6643 111.0108 122.9523 130.3575 163.9168 204.7164 238.3663 305.0949 314.8327 343.0208 359.5583 431.9168 442.5913 486.2095 522.4324 555.8850 586.7808 592.0804 657.3611 667.4580 721.3919 738.5736 750.1413 769.8472 794.2853 836.2771 848.0225 854.9165 873.2372 886.0033 917.9434 935.5069 963.3212 980.6868 984.1865 990.2933 1021.7265 1035.6680 1049.2202 1079.3588 1101.0663 1113.2423 1130.5589 1138.1466 1162.6796 1199.1999 1217.9942 1232.1610 1241.3875 1247.6897 1258.5909 1261.9915 1286.2668 1299.3136 1326.2881 1336.6100 1342.3469 1351.9307 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0.1474 0.2455 0.3930 0.3548 0.4378 0.4916 0.5138 0.7770 0.7473 0.6427 0.8123 0.4306 1.0294 0.9638 0.5251 0.6250 1.1924 2.4455 0.9224 0.6778 0.9205 0.9160 1.1728 1.6065 1.3768 1.6638 1.2220 1.1716 1.0977 1.6252 1.0615 1.0552 2.4606 1.1805 1.4075 1.6815 1.0920 1.3490 1.3587 1.8915 1.4499 1.2558 1.4663 1.4972 1.3680 1.4010 1.4983 1.5885 1.5022 1.3685 3.3883 1.3064 1.3488 1.3167 1.3755 1.3832 5.8160 1.4070 8.6864 14.8451 12.9378 5.5343 5.5433 5.4347 5.5634 5.5831 5.7274 5.9396 5.9740 5.9540 6.0448 6.0637 6.1009 6.3234 6.7096 6.8230 6.9899 1.1161 1.0929 3.0680 5.3131 0.3318 0.3847 1.8836 0.7408 1.1863 2.1409 0.2234 1.8222 1.3576 1.0303 2.3644 1.2398 5.5023 14.6812 1.6106 5.4370 9.1473 5.3179 28.8695 1.3686 5.2748 6.1061 5.2015 66.1829 18.3242 0.7913 26.1617 0.5128 2.7056 3.9931 15.6528 7.1829 9.3536 6.1432 15.7184 3.5698 4.0465 5.8858 12.3170 9.1297 11.0389 10.5168 1.6045 24.4341 52.6195 9.8328 28.4675 15.1328 6.3026 3.3635 26.4371 37.0818 5.4250 13.9144 4.1485 1.9177 1.4813 4.3668 63.4121 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