Gaussian 09 GINC-KIMIK2034 CBGUSER 000251302 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:14,9,10,17,16,15,8,13,11,7,12,6,5,3,2,4,1/E:(2,3)/CRV:8.2,9.3,11.3,13.1,14.1,15.1/rA:36OO1O1ON1CCCCCC3C3C2CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s3s8;s1s2s7;s5s7;s11;s1;s4s15;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10800.inp" -scrdir="/scratch/" chk=000251302.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 000251302 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 14 14 14 15 15 15 16 16 17 17 17 12 15 12 11 16 17 13 7 8 9 10 12 13 18 11 19 20 21 22 23 24 25 26 14 27 28 29 16 30 31 32 33 34 35 36 1.3704 1.4642 1.2085 1.2143 1.448 1.4387 1.1554 1.576 1.5485 1.5337 1.5347 1.5205 1.4544 1.1481 1.5083 1.1086 1.1212 1.0968 1.0953 1.0995 1.0972 1.0953 1.0986 1.5011 1.0983 1.1017 1.0975 1.525 1.1115 1.1021 1.1034 1.1073 1.0976 1.0935 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 12 16 7 7 7 8 8 9 6 6 6 12 12 13 6 6 6 11 11 19 6 6 6 21 21 22 6 6 6 24 24 25 3 3 8 1 1 2 11 11 11 27 27 28 1 1 1 16 16 30 4 4 4 15 15 32 4 4 4 34 34 35 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 17 8 9 10 9 10 10 12 13 18 13 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 14 14 2 7 7 27 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 118.5923 113.5708 109.704 109.7462 108.4567 108.9004 109.6573 110.3659 113.0242 111.3456 106.71 110.5366 106.5058 108.4259 115.7063 108.7205 109.144 110.4757 108.172 103.9674 111.9167 111.7641 111.8025 106.7225 107.1738 107.1492 112.1774 111.4604 111.8382 106.6052 107.0589 107.3892 123.1512 121.3434 115.4958 122.408 108.4371 129.096 111.5502 111.0741 112.4847 106.8064 107.3152 107.3189 105.5608 110.6688 103.8618 111.7495 113.8212 110.75 103.642 108.5954 110.502 112.6864 111.4349 109.7977 102.4212 110.7246 110.6625 110.7282 110.6446 111.337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 5 5 13 13 7 7 4 4 -1 -2 180.5209 estimate D2E/DX2|estimate D2E/DX2 179.9785 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 15 15 12 12 12 17 17 17 16 16 16 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 13 13 18 18 6 6 19 19 20 20 3 3 3 8 8 8 1 1 1 30 30 30 31 31 31 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 15 15 15 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 7 16 30 31 15 32 33 34 35 36 12 13 18 12 13 18 12 13 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 3 14 3 14 3 14 27 28 29 27 28 29 4 32 33 4 32 33 4 32 33 6.2554 -176.3019 123.4807 2.4057 -116.4833 169.112 -70.8615 49.6245 -179.9965 61.9156 -62.0335 58.5473 -176.3304 -58.1896 -61.0645 64.0578 -177.8014 178.2975 -56.5802 61.5607 60.5799 -174.4562 -61.6627 -179.2919 -54.328 58.4656 -58.4337 66.5301 179.3237 -58.2831 -177.9257 61.9645 -178.3852 61.9722 -58.1376 61.1923 -58.4503 -178.5601 64.9604 -175.5779 -55.3469 -175.2602 -55.7985 64.4326 -55.2927 64.169 -175.6 169.9915 -12.7906 44.4326 -138.3495 -73.151 104.0668 -23.9603 157.1581 -148.0152 33.1032 98.7974 -80.0842 109.9242 -9.1103 -129.4264 -71.1722 169.7934 49.4772 -119.6535 123.1455 -0.8065 0.7159 -116.4851 119.5628 127.0931 9.8921 -114.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8849 LenP2D= 28499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.33D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00219 0.00275 0.00310 0.00335 0.00369 0.00472 0.00583 0.00914 0.01156 0.01170 0.02043 0.02989 0.03665 0.04038 0.04579 0.04896 0.05028 0.05259 0.05322 0.05416 0.05445 0.05511 0.05626 0.05645 0.05682 0.05725 0.05940 0.06107 0.07118 0.07262 0.07708 0.08973 0.09976 0.10267 0.10549 0.10727 0.11014 0.11099 0.13106 0.13619 0.13680 0.14740 0.15107 0.15709 0.15790 0.15975 0.15996 0.16007 0.16018 0.16032 0.16074 0.16125 0.16235 0.16330 0.16434 0.19722 0.21258 0.23128 0.23847 0.24166 0.24592 0.24915 0.25393 0.26489 0.27140 0.27420 0.28811 0.29166 0.29267 0.30198 0.30506 0.31348 0.31906 0.32417 0.32652 0.32764 0.33007 0.33335 0.33429 0.33480 0.33797 0.33887 0.33912 0.33943 0.33977 0.34039 0.34058 0.34213 0.34237 0.34433 0.34513 0.36136 0.37597 0.37933 0.39067 0.42593 0.42751 0.51143 0.82828 0.99421 1.26370 RFO step: Lambda=-8.72532482D-09. 1 2 3 0.00192569 0.00000155 0.00000000 0.00000087 0.00000002 0.00000002 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 R34 R35 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 A62 A63 A64 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 2.62069 2.81583 2.36095 2.38999 2.76125 2.76675 2.25488 2.98712 2.94581 2.93106 2.93621 2.92260 2.78905 2.10248 2.88732 2.09576 2.09758 2.08852 2.08968 2.08501 2.08680 2.08961 2.08613 2.87754 2.09400 2.08086 2.08766 2.88036 2.08548 2.08306 2.10419 2.09984 2.08055 2.09898 2.09683 2.06517 1.97099 1.93014 1.92981 1.88858 1.89452 1.91036 1.91038 2.01228 1.94965 1.85615 1.90310 1.84866 1.88693 2.06230 1.89241 1.90726 1.88178 1.86570 1.84234 1.93152 1.92121 1.94552 1.87903 1.89336 1.89142 1.93697 1.91584 1.94829 1.87950 1.88897 1.89235 2.15152 2.10733 2.02431 2.16963 1.90031 2.21228 1.90578 1.92539 1.94670 1.89213 1.86884 1.92331 1.87448 1.90935 1.84979 1.94391 1.94696 1.93560 1.86893 1.93550 1.93694 1.91464 1.91090 1.89679 1.84943 1.94932 1.93876 1.90758 1.90936 1.90823 3.14587 3.15343 0.25228 -2.93352 1.89959 -0.21259 -2.30044 2.80093 -1.39383 0.71624 -3.13682 1.07074 -1.06476 1.00421 -3.09376 -1.03876 -1.09471 1.09051 -3.13768 3.09643 -1.00154 1.05346 1.01167 -3.12529 -1.12540 3.13157 -1.00539 0.99450 -1.06742 1.07881 3.07869 -1.02063 -3.09561 1.08818 -3.14073 1.06747 -1.03193 1.05827 -1.01671 -3.11611 1.10100 -3.10662 -1.00785 -3.07760 -1.00203 1.09674 -1.00320 1.07236 -3.11205 3.07395 -0.11321 0.86484 -2.32232 -1.16205 1.93398 -0.29874 2.85029 -2.45031 0.69873 1.85920 -1.27495 1.76808 -0.30963 -2.45314 -1.38075 2.82472 0.68121 -1.26920 2.91223 0.83218 0.82109 -1.28066 2.92247 2.99419 0.89243 -1.18762 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 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-0.00014 -0.00007 -0.00011 -0.00009 -0.00002 -0.00013 -0.00012 -0.00005 2.62070 2.81585 2.36095 2.38998 2.76123 2.76674 2.25489 2.98715 2.94583 2.93104 2.93619 2.92258 2.78904 2.10251 2.88736 2.09574 2.09758 2.08852 2.08968 2.08502 2.08680 2.08961 2.08614 2.87754 2.09398 2.08084 2.08769 2.88034 2.08547 2.08306 2.10422 2.09985 2.08055 2.09898 2.09684 2.06514 1.97092 1.93014 1.92976 1.88860 1.89451 1.91036 1.91040 2.01221 1.94963 1.85611 1.90327 1.84862 1.88692 2.06229 1.89242 1.90720 1.88183 1.86567 1.84240 1.93152 1.92122 1.94553 1.87902 1.89335 1.89141 1.93699 1.91583 1.94830 1.87950 1.88895 1.89233 2.15151 2.10738 2.02427 2.16962 1.90041 2.21220 1.90588 1.92541 1.94651 1.89230 1.86877 1.92327 1.87466 1.90933 1.84972 1.94386 1.94688 1.93565 1.86900 1.93550 1.93696 1.91454 1.91095 1.89675 1.84947 1.94930 1.93878 1.90757 1.90938 1.90817 3.14602 3.15344 0.25148 -2.93446 1.89975 -0.21248 -2.30033 2.80252 -1.39232 0.71772 -3.13712 1.07043 -1.06500 1.00445 -3.09336 -1.03840 -1.09444 1.09094 -3.13728 3.09669 -1.00112 1.05384 1.01180 -3.12509 -1.12517 3.13164 -1.00525 0.99468 -1.06733 1.07897 3.07889 -1.02058 -3.09556 1.08823 -3.14066 1.06755 -1.03184 1.05834 -1.01664 -3.11604 1.10112 -3.10649 -1.00774 -3.07746 -1.00188 1.09687 -1.00305 1.07252 -3.11191 3.07286 -0.11445 0.86368 -2.32363 -1.16326 1.93262 -0.29943 2.84971 -2.45104 0.69811 1.85839 -1.27565 1.77030 -0.30770 -2.45105 -1.37864 2.82655 0.68320 -1.26936 2.91209 0.83211 0.82099 -1.28075 2.92245 2.99406 0.89232 -1.18767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.007648 0.001926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.879612e-08 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 R34 R35 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 14 14 14 15 15 15 16 16 17 17 17 12 15 12 11 16 17 13 7 8 9 10 12 13 18 11 19 20 21 22 23 24 25 26 14 27 28 29 16 30 31 32 33 34 35 36 1.3868 1.4901 1.2494 1.2647 1.4612 1.4641 1.1932 1.5807 1.5589 1.5511 1.5538 1.5466 1.4759 1.1126 1.5279 1.109 1.11 1.1052 1.1058 1.1033 1.1043 1.1058 1.1039 1.5227 1.1081 1.1011 1.1047 1.5242 1.1036 1.1023 1.1135 1.1112 1.101 1.1107 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 12 16 7 7 7 8 8 9 6 6 6 12 12 13 6 6 6 11 11 19 6 6 6 21 21 22 6 6 6 24 24 25 3 3 8 1 1 2 11 11 11 27 27 28 1 1 1 16 16 30 4 4 4 15 15 32 4 4 4 34 34 35 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 17 8 9 10 9 10 10 12 13 18 13 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 14 14 2 7 7 27 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 118.3255 112.9292 110.5887 110.5699 108.2074 108.5479 109.4557 109.4564 115.295 111.7067 106.3496 109.0395 105.9206 108.113 118.1611 108.4273 109.2782 107.8178 106.8965 105.5581 110.6677 110.0773 111.4701 107.6603 108.4813 108.3705 110.98 109.7694 111.6287 107.6877 108.2299 108.4238 123.2731 120.7411 115.9845 124.3109 108.8799 126.7545 109.193 110.3165 111.5376 108.4109 107.0766 110.1974 107.3998 109.3979 105.9852 111.3777 111.5527 110.9018 107.082 110.8958 110.9784 109.7009 109.4863 108.6778 105.9646 111.6877 111.0827 109.2961 109.3984 109.3333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 5 13 7 4 -1 180.2449 -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 15 15 12 12 12 17 17 17 16 16 16 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 13 13 18 18 6 6 19 19 20 20 3 3 3 8 8 8 1 1 1 30 30 30 31 31 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 15 15 12 12 15 15 15 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 7 16 30 31 15 32 33 34 35 36 12 13 18 12 13 18 12 13 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 3 14 3 14 3 14 27 28 29 27 28 29 4 32 33 4 32 33 4 32 14.4545 -168.0781 108.8386 -12.1807 -131.8057 160.4817 -79.8607 41.0374 -179.7264 61.3487 -61.0064 57.5369 -177.2594 -59.5165 -62.7223 62.4814 -179.7757 177.4124 -57.3839 60.359 57.9643 -179.0659 -64.4808 179.4258 -57.6044 56.9807 -61.1587 61.8111 176.3962 -58.4777 -177.3654 62.348 -179.9507 61.1616 -59.125 60.6343 -58.2534 -178.5401 63.0825 -177.9964 -57.7457 -176.3334 -57.4123 62.8384 -57.4793 61.4419 -178.3074 176.1245 -6.4865 49.5517 -133.0593 -66.5803 110.8087 -17.1168 163.3096 -140.3923 40.0341 106.5243 -73.0492 101.3034 -17.7406 -140.5547 -79.1114 161.8446 39.0305 -72.7195 166.8586 47.6804 47.0452 -73.3766 167.4451 171.5545 51.1327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,9,10,17,16,15,8,13,11,7,12,6,5,3,2,4,1/E:(2,3)/CRV:8.2,9.3,11.3,13.1,14.1,15.1/rA:36OO1O1ON1CCCCCC3C3C2CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s3s8;s1s2s7;s5s7;s11;s1;s4s15;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261331 0.000000 4.357240 3.962536 0.000000 3.322418 4.050431 7.511426 0.000000 3.376724 4.532964 5.077691 5.388574 0.000000 3.756878 2.955448 2.911367 6.238690 3.503371 0.000000 2.346897 2.467844 2.865231 5.220923 2.609826 1.575963 0.000000 4.332881 2.928230 2.398440 6.824890 4.937678 1.548515 2.554833 0.000000 4.210630 3.140622 4.397204 5.897419 3.766926 1.533715 2.543458 2.507748 0.000000 4.866603 4.450574 3.159758 7.503021 3.627044 1.534655 2.523926 2.520298 2.519068 0.000000 4.721193 3.715027 1.214322 7.602457 5.506112 2.588214 3.089097 1.508252 3.896576 3.045007 0.000000 1.370363 1.208528 3.572277 4.007247 3.455024 2.582671 1.520539 3.034081 3.052425 3.899631 3.651566 0.000000 2.662411 3.527603 4.042573 5.148668 1.155429 2.503525 1.454424 3.847804 3.015111 2.914855 4.411080 2.445201 0.000000 6.054980 4.793415 2.371541 8.792820 6.996405 3.905592 4.570680 2.545035 5.023280 4.233340 1.501098 4.972082 5.905214 0.000000 1.464248 2.734596 5.518520 2.337524 4.617205 5.002593 3.734691 5.380360 5.236003 6.240848 5.793725 2.437721 4.041616 6.980768 0.000000 2.380707 3.872300 6.732206 1.447998 4.576449 5.810987 4.529993 6.474960 5.793734 6.943308 7.035912 3.457334 4.362027 8.312233 1.525019 0.000000 4.457041 5.261466 8.672609 1.438727 5.790231 7.114780 6.159922 7.881251 6.578710 8.270634 8.763875 5.136716 5.808156 10.006958 3.667720 2.415110 0.000000 2.696516 3.065853 2.032325 5.913649 3.164023 2.200521 1.148105 2.745998 3.513156 2.743168 2.664466 2.149920 2.118748 4.137849 4.081576 5.035315 6.942050 0.000000 5.351690 3.760911 3.233808 7.611418 5.676813 2.174591 3.512444 1.108602 2.682618 2.800278 2.161857 4.013956 4.664229 2.649458 6.351263 7.393549 8.601681 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85930 0.94829 0.88974 0.99940 1.24189 1.20093 0.15673 0.45660 0.37812 1.13243 0.85922 0.97143 0.83980 1.29440 1.03737 1.08622 0.42521 0.36906 0.19933 1.13243 0.85923 0.97094 0.84956 0.98443 1.32985 1.09753 0.33138 0.41651 0.23075 1.13237 0.85940 0.94564 0.89309 1.35515 0.95882 1.11206 0.48793 0.15526 0.38320 1.16033 0.82967 0.94430 0.72887 0.82964 0.92661 0.99711 0.21308 0.19123 0.16939 1.17439 0.81402 0.72602 0.49178 0.83896 0.87767 0.84760 -0.00159 -0.04085 -0.04041 1.17422 0.81390 0.71872 0.67161 0.87694 0.93992 0.85858 0.02426 0.15520 0.04152 1.17422 0.81406 0.71909 0.69733 0.93728 0.86573 0.89635 0.26169 0.06935 0.16613 1.17419 0.81422 0.72067 0.72997 0.93504 0.87285 0.92563 0.22709 0.14879 0.22694 1.17419 0.81424 0.72169 0.72692 0.88210 0.93667 0.91402 0.16541 0.23801 0.19782 1.17461 0.81386 0.79774 0.30788 0.67413 0.94677 0.85183 0.12083 0.03846 0.00507 1.17454 0.81388 0.80355 0.22506 0.87579 0.73921 0.86081 0.04639 0.15766 0.07208 1.17456 0.81360 0.77814 0.31879 0.79877 0.84924 0.90329 0.21760 0.18802 0.16907 1.17416 0.81424 0.72729 0.72026 0.92527 0.91606 0.91539 0.22340 0.20183 0.19703 1.17440 0.81407 0.75187 0.63509 0.70283 0.93012 0.96365 0.03682 0.13005 0.15955 1.17441 0.81418 0.75223 0.60038 0.96977 0.79988 0.82942 0.22021 0.02969 0.07776 1.17433 0.81432 0.75288 0.64866 0.96256 0.73842 0.95192 0.18904 0.06828 0.19754 0.47263 0.17055 0.50824 0.25905 0.49236 0.20167 0.51308 0.24042 0.51426 0.27291 0.51123 0.23612 0.51264 0.23827 0.51445 0.27019 0.51276 0.24204 0.50564 0.24915 0.50588 0.23846 0.50763 0.24486 0.49869 0.22928 0.51565 0.25653 0.51832 0.27701 0.51056 0.25419 0.51538 0.25181 0.51949 0.27694 0.51828 0.26913 -0.1373 -0.6616 -2.9828 3.0584 -87.4171 -97.0766 -110.0638 8.2376 13.6259 7.6114 10.7688 1.1092 -11.8780 8.2376 13.6259 7.6114 -75.9294 181.3676 -24.7503 -20.0287 50.0821 24.2840 -36.9492 26.0081 -23.7958 1.0539 -3188.2394 -2617.7582 -1134.4727 -805.4331 -96.3965 -734.4590 -254.2260 -210.8228 -391.1572 -878.3924 -711.8147 -571.8156 -54.6631 -9.0518 -252.5104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,9,10,17,16,15,8,13,11,7,12,6,5,3,2,4,1/E:(2,3)/CRV:8.2,9.3,11.3,13.1,14.1,15.1/rA:36OO1O1ON1CCCCCC3C3C2CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s3s8;s1s2s7;s5s7;s11;s1;s4s15;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331835 0.000000 4.365878 4.092993 0.000000 2.923703 3.561285 6.966667 0.000000 3.473583 4.565628 5.250635 4.229413 0.000000 3.826130 3.003342 2.995974 5.341425 3.563664 0.000000 2.388136 2.503045 2.962821 4.344125 2.669082 1.580715 0.000000 4.393566 3.013035 2.460562 6.151865 5.017505 1.558856 2.581034 0.000000 4.370540 3.194110 4.497691 4.977772 3.814379 1.551052 2.574351 2.524684 0.000000 4.924184 4.516930 3.243885 6.521518 3.693762 1.553774 2.539234 2.541209 2.534849 0.000000 4.721201 3.780997 1.264730 7.009406 5.654068 2.648151 3.151414 1.527904 3.953437 3.143698 0.000000 1.386811 1.249360 3.658058 3.341494 3.497449 2.641909 1.546573 3.110747 3.157109 3.961546 3.701551 0.000000 2.725333 3.543962 4.171646 4.067378 1.193233 2.530351 1.475901 3.893807 3.047323 2.949564 4.512842 2.461590 0.000000 6.021122 4.815542 2.426329 8.256741 7.169919 3.994445 4.641527 2.586866 5.093666 4.402539 1.522729 4.997832 6.025862 0.000000 1.490072 2.827204 5.623149 2.401406 4.623492 5.089672 3.787903 5.504437 5.378224 6.317276 5.875508 2.470736 4.053081 7.021397 0.000000 2.429387 3.828940 6.787953 1.461189 4.461557 5.771457 4.481645 6.481095 5.780688 6.899654 7.044779 3.395978 4.263733 8.290541 1.524223 0.000000 4.054156 4.830452 7.983506 1.464099 4.263446 6.079719 5.156573 7.118401 5.540238 7.056124 8.063760 4.480710 4.489958 9.386683 3.713689 2.438359 0.000000 2.653849 3.108748 2.154857 5.127468 3.197783 2.174084 1.112586 2.766304 3.506742 2.724184 2.749083 2.138627 2.106453 4.243177 4.109141 4.986274 5.992337 0.000000 5.445566 3.890228 3.242300 6.963601 5.740656 2.180124 3.533816 1.109029 2.717538 2.772577 2.145096 4.121847 4.699514 2.683005 6.517683 7.431455 7.854295 3.774847 0.000000 4.108811 2.272033 3.059219 5.664387 5.363077 2.191953 2.847438 1.109990 2.726014 3.503660 2.133638 2.783970 4.217328 2.914201 4.977147 6.018709 6.759452 3.179773 1.767025 0.000000 4.474443 3.775486 5.162419 4.713077 3.151902 2.199383 2.809245 3.499841 1.105198 2.788356 4.817411 3.496215 2.701918 6.063871 5.476378 5.602754 4.998487 3.810950 3.740284 3.750634 0.000000 5.441250 4.063304 4.954845 5.986500 4.733241 2.192297 3.538396 2.769508 1.105809 2.759993 4.223551 4.177407 4.034932 5.135049 6.431691 6.853562 6.493536 4.343169 2.496166 3.077881 1.784883 0.000000 4.089516 2.527153 4.848909 4.377625 4.268329 2.208139 2.852281 2.772585 1.103342 3.510152 4.226918 2.848441 3.461659 5.268308 4.843022 5.265481 5.087984 3.843444 3.063217 2.509055 1.792183 1.791431 0.000000 5.061923 4.980082 4.123180 6.367397 3.035084 2.205070 2.807952 3.513018 2.767810 1.104288 4.179960 4.275606 2.625464 5.492226 6.449293 6.800703 6.682185 3.132607 3.767110 4.361311 2.563763 3.079373 3.798758 0.000000 5.890869 5.156943 3.814780 7.332237 4.662962 2.190709 3.510743 2.753826 2.782420 1.105772 3.434294 4.807465 3.977792 4.401223 7.230831 7.826067 7.847918 3.727093 2.523392 3.757375 3.153454 2.547821 3.791523 1.784429 0.000000 5.033334 4.895526 2.609706 7.031207 4.032592 2.212993 2.772735 2.825998 3.511315 1.103934 2.848457 4.226464 3.269789 4.092927 6.488732 7.195945 7.639807 2.493167 3.187161 3.850805 3.800247 3.790289 4.382177 1.789089 1.792481 0.000000 6.858395 5.636545 3.023463 9.013124 7.568449 4.299990 5.199642 2.995644 5.329574 4.388499 2.157779 5.775687 6.483007 1.108099 7.943069 9.139128 10.056373 4.836629 2.720819 3.548878 6.277410 5.167869 5.660517 5.485037 4.140216 4.079600 0.000000 6.318001 5.373539 2.572941 8.765856 7.702603 4.807387 5.194107 3.503707 6.024604 5.158749 2.166927 5.477582 6.565629 1.101144 7.271498 8.626080 9.948370 4.602496 3.751188 3.762109 6.950439 6.159333 6.175616 6.214818 5.265494 4.662963 1.791964 0.000000 6.173460 4.617680 3.254572 8.163166 7.596036 4.284687 4.986746 2.738194 5.121946 4.963173 2.185015 5.073217 6.424919 1.104743 7.000892 8.283298 9.349866 4.777489 2.713304 2.681946 6.173933 5.109614 5.095873 6.042830 4.904063 4.857541 1.779688 1.809135 0.000000 2.128506 2.358373 5.737025 2.569069 5.259315 5.096308 4.046397 5.290528 5.234741 6.483256 5.766938 2.532361 4.562296 6.766724 1.103587 2.183454 4.021689 4.468097 6.230829 4.572831 5.485128 6.209943 4.517226 6.733176 7.285938 6.741870 7.712240 7.072730 6.577409 0.000000 2.083282 3.611726 5.822854 3.375911 5.295628 5.812561 4.431890 6.105527 6.294402 6.960707 6.225004 3.216902 4.739556 7.294967 1.102307 2.184669 4.585353 4.500087 7.165074 5.605239 6.433776 7.340886 5.811699 7.135933 7.910786 6.976705 8.272624 7.382000 7.324942 1.816864 0.000000 3.394657 4.651517 7.727468 2.129684 5.527783 6.830841 5.557328 7.450045 6.797033 7.997801 7.977662 4.379112 5.374357 9.151038 2.169657 1.113491 2.881888 6.017899 8.397041 6.901181 6.637239 7.848751 6.197831 7.913166 8.913277 8.282108 10.047182 9.436026 9.080932 2.614811 2.472260 0.000000 2.567357 4.428093 6.817141 2.128943 3.935297 5.876280 4.469511 6.755095 6.007170 6.800679 7.235419 3.703670 3.960262 8.576165 2.165171 1.111186 2.585777 4.875539 7.730232 6.461805 5.693686 7.104323 5.681218 6.574585 7.795693 7.020861 9.377780 8.877650 8.705255 3.087384 2.575778 1.807506 0.000000 4.659111 4.969539 8.252345 2.059721 4.528766 6.026122 5.368674 7.076472 5.221710 7.000581 8.185324 4.782475 4.739691 9.467513 4.437462 3.352337 1.100980 6.326512 7.682943 6.711495 4.630670 6.060525 4.738197 6.609499 7.671491 7.717732 10.064315 10.130520 9.367742 4.545144 5.410088 3.811186 3.612533 0.000000 4.803986 5.690568 8.927543 2.139916 5.228601 7.155657 6.170127 8.144039 6.631769 8.146085 9.042632 5.390736 5.508755 10.342401 4.188940 2.741651 1.110732 6.945570 8.901834 7.728103 6.103589 7.577102 6.128546 7.766902 8.952837 8.696151 11.056552 10.858860 10.277244 4.500103 4.907904 2.752692 2.891781 1.803910 0.000000 3.989993 5.114460 7.758124 2.131560 3.493708 5.899665 4.894176 7.094895 5.498528 6.673499 7.966521 4.506840 3.959620 9.374812 3.960498 2.729344 1.109597 5.662000 7.853500 6.900468 4.826712 6.476079 5.259680 6.173529 7.523778 7.197815 9.994576 9.914041 9.466350 4.499162 4.754618 3.348700 2.414716 1.804124 1.811347 0.000000 0.7678550 0.2680335 0.2380592 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8952 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.55D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.829524484677 -822.955343341553 -0.125818856876 -823.053625100381 -0.098281758828 -822.446767084667 0.606858015714 -823.160557960072 -0.713790875404 -823.197524812443 -0.036966852372 -823.215350246382 -0.017825433939 -823.215820188864 -0.000469942481 -823.215899919329 -0.000079730466 -823.215902577468 -0.000002658139 -823.215952056177 -0.000049478709 -823.215952425019 -0.000000368842 -823.215952445949 -0.000000020930 -823.215952555448 -0.000000109499 -823.215952578487 -0.000000023039 -823.215952579309 -0.000000000823 -823.215952579409 -0.000000000100 -823.215952579393 0.000000000016 -823.215952579 18 8.202643592743e+02 -4.462631429633e+03 1.549647457475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.40369095e-02 -2.60285483e-01 -1.17352338e+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 33 34 35 36 8 8 8 8 7 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 1 1 1 -0.005021105 -0.004021615 0.013105793 0.003436741 0.003257167 -0.066600000 0.025758960 -0.025016406 0.066672963 -0.002083381 -0.002751047 -0.010875350 -0.008251689 0.050632361 0.068241748 0.003027732 -0.000581584 0.000506705 -0.008339916 -0.019809432 -0.000613996 0.001840660 0.011293391 -0.009798830 0.002456272 0.007235867 -0.003189902 -0.004627532 -0.002511051 0.006179522 -0.022323862 0.017473764 -0.060115821 -0.001400704 -0.004912926 0.052225137 0.008644823 -0.044295001 -0.057793166 0.000328506 -0.017682654 -0.006382462 0.006346308 -0.008075238 0.005444109 0.007251253 0.001712048 -0.008463081 0.001686226 0.000539603 -0.013713798 -0.001487580 0.017960161 -0.006834536 -0.001209674 -0.002780300 0.001745492 -0.004430559 -0.003088228 0.004561848 -0.000693515 0.002476832 0.005749689 -0.006318658 -0.001748304 -0.003218264 0.002372378 -0.000455150 -0.002239349 0.001146517 0.004343081 0.002954695 -0.004562807 0.000413158 -0.006031248 0.001001247 -0.003384576 0.001501606 -0.005533617 0.003340298 -0.000739024 0.001183504 -0.000108032 0.002674901 0.001085502 0.004658013 -0.004607434 0.001085892 0.001302464 0.006678202 0.004059841 0.001401541 -0.001598416 0.002643046 -0.002958086 0.005738109 -0.001221379 -0.003732729 0.002252575 0.001041864 0.008753153 0.002331214 0.007300391 0.005300915 0.007686923 -0.006191685 0.005818539 0.006563445 0.068241748 0.017539158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.237952607349 -823.238032646133 -0.000080038784 -823.238031166998 0.000001479134 -823.238164362318 -0.000133195320 -823.238163357605 0.000001004713 -823.238164919532 -0.000001561927 -823.238165089915 -0.000000170382 -823.238165139028 -0.000000049113 -823.238165146611 -0.000000007583 -823.238165146870 -0.000000000259 -823.238165146976 -0.000000000106 -823.238165147013 -0.000000000037 -823.238165147 12 8.192376586059e+02 -4.472131324087e+03 1.555218964240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814409 -18.774663 -18.768567 -18.765370 -14.008780 -10.045988 -10.004389 -9.963770 -9.954869 -9.954491 -9.946241 -9.941786 -9.934295 -9.913561 -9.908583 -9.887487 -9.884924 -1.020266 -0.963317 -0.947044 -0.932460 -0.833237 -0.774459 -0.724216 -0.703938 -0.680607 -0.640374 -0.623397 -0.621544 -0.573058 -0.527632 -0.521541 -0.485902 -0.479942 -0.461672 -0.451113 -0.433623 -0.426173 -0.420142 -0.413689 -0.404541 -0.401909 -0.399326 -0.384723 -0.375335 -0.368380 -0.362885 -0.354610 -0.350243 -0.341960 -0.338466 -0.331613 -0.322195 -0.315551 -0.307122 -0.304285 -0.298242 -0.295896 -0.291121 -0.279836 -0.272191 -0.260707 -0.239502 -0.210624 -0.207545 -0.075672 -0.060360 -0.009787 -0.002800 0.035321 0.055669 0.067939 0.083292 0.088817 0.099452 0.102412 0.105145 0.109887 0.115417 0.124890 0.128560 0.132440 0.136758 0.144087 0.150565 0.156683 0.158192 0.163161 0.166335 0.172453 0.175776 0.178472 0.181315 0.187136 0.193770 0.200519 0.206163 0.209994 0.227077 0.231224 0.237812 0.243879 0.247312 0.254435 0.259750 0.265679 0.275690 0.278376 0.290107 0.294196 0.301073 0.304913 0.321140 0.322990 0.330063 0.339240 0.348331 0.359515 0.368567 0.375014 0.384007 0.390125 0.399324 0.411981 0.426802 0.449928 0.457076 0.465048 0.465817 0.478922 0.485654 0.491711 0.502119 0.514921 0.528388 0.538231 0.559479 0.581041 0.602461 0.620282 0.635453 0.660611 0.680022 0.710262 0.717846 0.747605 0.789821 0.807553 0.815713 0.817344 0.829424 0.847959 0.854067 0.867426 0.881020 0.893522 0.917457 0.928951 0.948286 0.962632 0.967572 0.972099 0.992297 1.006033 1.019409 1.045738 1.054933 1.073568 1.078868 1.090219 1.098571 1.107869 1.118386 1.131071 1.144265 1.166472 1.171478 1.184016 1.221646 1.235048 1.254945 1.285959 1.296763 1.326400 1.378653 1.426994 1.452816 1.649599 1.683635 1.712427 1.785985 22.376680 22.426859 22.470879 22.521146 22.538806 22.584612 22.589532 22.610523 22.651558 22.652412 22.666586 22.688143 31.508448 41.490068 41.513391 41.527973 41.565049 29.115255 29.116613 29.116934 29.118604 22.047697 15.957069 15.957456 15.957852 15.955158 15.958912 15.948436 15.961104 15.958903 15.954605 15.954540 15.955818 15.955694 2.488376 2.632035 2.731043 2.576411 2.174015 1.484697 1.584565 1.554363 1.548033 1.402103 1.440431 1.551556 1.696237 1.475645 1.674970 1.479403 1.609573 1.237072 1.367116 1.029811 1.550872 1.730304 1.287662 1.416326 1.436434 1.253104 1.558045 1.306443 1.197733 1.162402 1.332763 1.577550 1.434311 1.206927 1.324844 1.379935 1.685712 1.701779 1.654110 1.514466 1.752224 1.609971 1.520943 2.142475 2.304992 2.357930 2.305683 2.184788 2.001745 2.276759 1.870944 1.878127 2.036420 1.849672 1.327312 1.184827 1.323329 1.516023 1.324741 1.327490 1.265726 1.299979 1.238896 1.198453 1.387296 1.521459 1.135937 1.067944 1.204728 1.347016 1.321895 1.300018 1.251598 1.355138 1.412274 1.285303 1.192813 1.229480 1.423281 1.353148 1.766771 1.504420 1.783506 1.500723 1.311599 1.793779 1.736158 1.642264 1.187995 1.533551 1.498750 1.805379 1.497992 1.894739 1.878871 1.946739 1.748753 1.760641 1.686455 1.557290 1.853967 1.555645 2.317337 1.804843 2.256947 2.532882 1.990714 2.086770 1.646630 1.687487 2.290389 2.173691 2.118442 2.535198 2.541126 1.908397 2.085851 2.056694 1.999606 2.076137 2.084866 2.084240 2.178457 2.224465 2.270223 2.066228 2.461978 2.643430 2.489058 2.702925 2.851888 2.651539 2.752066 3.197858 2.766252 3.394279 3.003277 2.865907 2.995947 2.903382 2.903530 2.964112 2.898595 2.815423 2.880042 3.072593 2.968557 2.945583 2.583219 2.635103 2.691598 2.636843 2.714627 2.688466 2.781197 2.824699 2.854800 2.633994 2.638935 2.748247 2.723349 2.729475 2.933851 2.887779 2.810312 2.762899 3.248731 3.538020 3.369765 3.129511 4.978617 5.148276 5.029984 5.437003 57.410599 57.408133 57.401411 57.395345 57.407225 57.387117 57.405319 57.384694 57.395801 57.397166 57.394116 57.384437 80.059778 105.851497 105.846894 105.844379 105.838558 8.192376586059D+02 PT7475S Fri Feb 9 12:43:33 2018 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 33 34 35 36 O O O O N 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 H H H -0.263337 -0.214468 -0.202626 -0.282917 0.009752 0.312412 -0.274881 -0.601233 -0.775398 -0.771078 0.268824 0.231023 -0.211082 -0.814934 -0.298441 -0.267936 -0.497951 0.356824 0.232704 0.305968 0.246500 0.212831 0.252658 0.249091 0.215361 0.245202 0.245210 0.255665 0.247514 0.272028 0.227823 0.204670 0.235254 0.232806 0.203566 0.212598 0.00000 -10.04599 -10.00439 -9.96377 -9.95487 -9.95449 -9.94624 -9.94179 -9.93429 -9.91356 -9.90858 -9.88749 -9.88492 -1.02027 -0.96332 -0.94704 -0.93246 -0.83324 -0.77446 -0.72422 -0.70394 -0.68061 -0.64037 -0.62340 -0.62154 -0.57306 -0.52763 -0.52154 -0.48590 -0.47994 -0.46167 -0.45111 -0.43362 -0.42617 -0.42014 -0.41369 -0.40454 -0.40191 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85928 0.94888 0.90428 0.98567 1.24374 1.19124 0.15804 0.45882 0.37579 1.13252 0.85915 0.97514 0.86035 1.30105 1.02464 1.05462 0.43917 0.37838 0.21249 1.13253 0.85916 0.97407 0.87600 0.97154 1.32770 1.07016 0.34917 0.43337 0.24171 1.13239 0.85940 0.94550 0.90773 1.25729 0.98313 1.16891 0.42457 0.19147 0.40830 1.16042 0.82962 0.95017 0.75459 0.82068 0.93993 0.95333 0.22903 0.20017 0.18998 1.17443 0.81401 0.72552 0.50891 0.83096 0.86846 0.84475 0.01267 -0.02292 -0.03643 1.17425 0.81390 0.72220 0.67276 0.86948 0.92954 0.86383 0.02355 0.11777 0.05985 1.17425 0.81407 0.72068 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0.51132 0.29010 0.50975 0.27898 0.51374 0.25203 0.51307 0.28699 0.51063 0.26337 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 33 34 35 36 O O O O N 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 H H H -0.258126 -0.237508 -0.235421 -0.278692 -0.027926 0.279651 -0.247124 -0.574091 -0.742476 -0.742732 0.252744 0.247486 -0.185792 -0.782713 -0.303554 -0.229211 -0.499342 0.352544 0.228614 0.301368 0.239658 0.201904 0.254064 0.244132 0.206988 0.244814 0.241638 0.257408 0.241346 0.256562 0.223771 0.198578 0.211268 0.234232 0.199934 0.226003 0.00000 2.22574991e-01 -2.95618285e-01 -1.07936407e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5657 -0.7514 -2.7435 2.9002 -80.8453 -99.5786 -109.4065 6.6845 12.6667 7.6210 15.7649 -2.9684 -12.7964 6.6845 12.6667 7.6210 -40.9653 175.3692 -8.3003 -28.6252 45.9119 20.2139 -45.0773 26.3098 -25.0479 -2.0548 -2670.0226 -2517.4941 -1054.9955 -639.3623 -151.0733 -596.0007 -252.9580 -236.2963 -410.3100 -858.1555 -661.4483 -569.5095 -63.7735 -2.6277 -199.7819 0 -823.2381651 7.853E-9 7.316E-6 11.7207867,-2.2069653,-9.5138214,4.969728,9.4174109,5.6660254 C01 [X(C12H19N1O4)] 0.222575 -0.2956183 -1.0793641 @ 0.000021967 -0.000011225 0.000002170 -0.000003668 0.000001684 0.000007094 0.000006760 0.000007816 -0.000015604 -0.000000727 -0.000005431 0.000009915 0.000002349 0.000007937 0.000012336 -0.000002512 0.000006203 0.000003847 -0.000008943 -0.000010384 0.000001366 -0.000009387 0.000012130 -0.000011203 0.000002998 -0.000000817 0.000002029 0.000007127 -0.000000104 -0.000001106 0.000007604 -0.000013403 0.000022396 -0.000006519 0.000002120 -0.000025041 -0.000001755 -0.000005444 -0.000006752 -0.000019356 -0.000017198 0.000003739 -0.000014200 -0.000005785 0.000003789 -0.000004908 0.000013705 -0.000018921 -0.000001415 -0.000004020 -0.000008150 0.000006335 0.000000036 -0.000000633 -0.000000655 0.000000299 0.000002216 0.000000529 0.000001834 0.000004554 -0.000000657 -0.000000175 0.000002323 -0.000001605 0.000001719 0.000002988 -0.000002787 0.000001135 0.000001941 0.000000859 -0.000002298 0.000002289 -0.000000457 -0.000000816 0.000002918 -0.000000872 -0.000001955 0.000002167 0.000002217 0.000010826 -0.000008663 -0.000001721 0.000005589 -0.000002083 0.000005928 0.000005428 -0.000001404 -0.000000616 0.000005885 -0.000001108 -0.000000415 0.000002389 0.000003838 0.000006614 -0.000004526 -0.000000760 0.000005062 -0.000002982 -0.000000590 0.000003006 0.000001528 0.000001597 -0.000000149 -0.000000261 0.000003270 0.000003966 -0.000001437 0.000003235 222.1326999999999 AuxInfo=1/0/N:14,9,10,17,16,15,8,13,11,7,12,6,5,3,2,4,1/E:(2,3)/CRV:8.2,9.3,11.3,13.1,14.1,15.1/rA:36OO1O1ON1CCCCCC3C3C2CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s3s8;s1s2s7;s5s7;s11;s1;s4s15;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000251302 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:14,9,10,17,16,15,8,13,11,7,12,6,5,3,2,4,1/E:(2,3)/CRV:8.2,9.3,11.3,13.1,14.1,15.1/rA:36OO1O1ON1CCCCCC3C3C2CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s3s8;s1s2s7;s5s7;s11;s1;s4s15;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12087.inp" -scrdir="/scratch/" chk=000251302-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 000251302 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000506 0.000078 0.091200 0.028529 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.352773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.4365331585 208 484 208 65 65 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 36 36 36 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 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,9,10,17,16,15,8,13,11,7,12,6,5,3,2,4,1/E:(2,3)/CRV:8.2,9.3,11.3,13.1,14.1,15.1/rA:36OO1O1ON1CCCCCC3C3C2CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s3s8;s1s2s7;s5s7;s11;s1;s4s15;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331835 0.000000 4.365879 4.092994 0.000000 2.923703 3.561285 6.966667 0.000000 3.473583 4.565627 5.250636 4.229413 0.000000 3.826129 3.003341 2.995975 5.341425 3.563664 0.000000 2.388136 2.503045 2.962821 4.344125 2.669081 1.580715 0.000000 4.393566 3.013036 2.460562 6.151865 5.017505 1.558857 2.581034 0.000000 4.370540 3.194110 4.497691 4.977771 3.814379 1.551052 2.574351 2.524685 0.000000 4.924185 4.516931 3.243885 6.521519 3.693762 1.553775 2.539234 2.541210 2.534849 0.000000 4.721201 3.780997 1.264731 7.009406 5.654068 2.648151 3.151414 1.527904 3.953436 3.143698 0.000000 1.386812 1.249360 3.658059 3.341494 3.497449 2.641909 1.546573 3.110747 3.157109 3.961547 3.701550 0.000000 2.725333 3.543962 4.171646 4.067378 1.193233 2.530351 1.475901 3.893807 3.047323 2.949564 4.512842 2.461590 0.000000 6.021122 4.815542 2.426329 8.256742 7.169919 3.994445 4.641526 2.586866 5.093666 4.402539 1.522729 4.997832 6.025862 0.000000 1.490073 2.827205 5.623150 2.401406 4.623492 5.089672 3.787903 5.504438 5.378224 6.317277 5.875509 2.470737 4.053081 7.021398 0.000000 2.429387 3.828940 6.787954 1.461189 4.461557 5.771456 4.481645 6.481096 5.780689 6.899655 7.044779 3.395979 4.263733 8.290541 1.524223 0.000000 4.054156 4.830451 7.983506 1.464098 4.263445 6.079718 5.156573 7.118401 5.540238 7.056124 8.063760 4.480709 4.489958 9.386683 3.713688 2.438359 0.000000 2.653849 3.108748 2.154857 5.127468 3.197783 2.174083 1.112585 2.766304 3.506741 2.724183 2.749082 2.138627 2.106452 4.243176 4.109141 4.986275 5.992337 0.000000 5.445566 3.890229 3.242301 6.963601 5.740656 2.180125 3.533816 1.109029 2.717539 2.772578 2.145096 4.121847 4.699514 2.683005 6.517684 7.431455 7.854295 3.774847 0.000000 4.108811 2.272033 3.059219 5.664387 5.363077 2.191953 2.847438 1.109990 2.726014 3.503659 2.133637 2.783970 4.217328 2.914201 4.977148 6.018710 6.759452 3.179772 1.767025 0.000000 4.474444 3.775486 5.162419 4.713078 3.151902 2.199383 2.809245 3.499842 1.105199 2.788356 4.817411 3.496215 2.701918 6.063872 5.476379 5.602754 4.998487 3.810949 3.740284 3.750634 0.000000 5.441250 4.063304 4.954845 5.986500 4.733240 2.192298 3.538397 2.769509 1.105810 2.759994 4.223551 4.177407 4.034932 5.135049 6.431691 6.853562 6.493536 4.343169 2.496167 3.077880 1.784882 0.000000 4.089517 2.527153 4.848909 4.377625 4.268328 2.208139 2.852282 2.772586 1.103342 3.510153 4.226918 2.848441 3.461659 5.268308 4.843022 5.265481 5.087983 3.843443 3.063218 2.509055 1.792184 1.791431 0.000000 5.061923 4.980081 4.123180 6.367397 3.035083 2.205070 2.807952 3.513018 2.767811 1.104288 4.179960 4.275605 2.625463 5.492227 6.449293 6.800703 6.682185 3.132606 3.767110 4.361310 2.563762 3.079373 3.798758 0.000000 5.890869 5.156943 3.814781 7.332238 4.662962 2.190710 3.510743 2.753826 2.782420 1.105773 3.434294 4.807465 3.977793 4.401224 7.230831 7.826067 7.847918 3.727094 2.523393 3.757375 3.153454 2.547822 3.791524 1.784430 0.000000 5.033334 4.895525 2.609706 7.031206 4.032591 2.212993 2.772734 2.825998 3.511315 1.103933 2.848457 4.226463 3.269788 4.092927 6.488732 7.195945 7.639807 2.493166 3.187162 3.850805 3.800246 3.790289 4.382177 1.789089 1.792481 0.000000 6.858395 5.636545 3.023463 9.013124 7.568449 4.299991 5.199642 2.995643 5.329574 4.388499 2.157780 5.775686 6.483006 1.108098 7.943070 9.139128 10.056372 4.836629 2.720819 3.548878 6.277410 5.167869 5.660517 5.485038 4.140217 4.079600 0.000000 6.318002 5.373540 2.572942 8.765857 7.702604 4.807388 5.194107 3.503707 6.024605 5.158750 2.166928 5.477583 6.565629 1.101144 7.271500 8.626081 9.948370 4.602497 3.751188 3.762109 6.950440 6.159334 6.175616 6.214818 5.265494 4.662963 1.791963 0.000000 6.173459 4.617680 3.254572 8.163165 7.596035 4.284687 4.986745 2.738193 5.121946 4.963173 2.185014 5.073217 6.424918 1.104743 7.000893 8.283298 9.349865 4.777488 2.713303 2.681946 6.173932 5.109614 5.095873 6.042830 4.904063 4.857541 1.779688 1.809135 0.000000 2.128506 2.358373 5.737025 2.569069 5.259315 5.096307 4.046398 5.290529 5.234741 6.483256 5.766938 2.532361 4.562296 6.766724 1.103587 2.183454 4.021688 4.468097 6.230829 4.572831 5.485129 6.209943 4.517226 6.733176 7.285938 6.741870 7.712240 7.072730 6.577409 0.000000 2.083281 3.611725 5.822854 3.375911 5.295627 5.812561 4.431890 6.105528 6.294402 6.960707 6.225004 3.216902 4.739556 7.294967 1.102307 2.184669 4.585352 4.500087 7.165074 5.605239 6.433777 7.340886 5.811699 7.135932 7.910787 6.976705 8.272624 7.382000 7.324942 1.816864 0.000000 3.394657 4.651517 7.727468 2.129684 5.527782 6.830840 5.557328 7.450045 6.797033 7.997801 7.977661 4.379112 5.374357 9.151038 2.169656 1.113490 2.881887 6.017899 8.397041 6.901181 6.637239 7.848751 6.197830 7.913166 8.913277 8.282107 10.047182 9.436026 9.080932 2.614811 2.472259 0.000000 2.567357 4.428092 6.817141 2.128943 3.935297 5.876280 4.469511 6.755095 6.007170 6.800680 7.235419 3.703670 3.960262 8.576164 2.165170 1.111186 2.585777 4.875539 7.730232 6.461805 5.693686 7.104323 5.681218 6.574584 7.795694 7.020861 9.377780 8.877651 8.705254 3.087383 2.575778 1.807505 0.000000 4.659111 4.969538 8.252345 2.059721 4.528766 6.026121 5.368674 7.076473 5.221710 7.000581 8.185323 4.782475 4.739691 9.467513 4.437462 3.352337 1.100980 6.326512 7.682943 6.711495 4.630670 6.060524 4.738196 6.609499 7.671491 7.717731 10.064315 10.130521 9.367741 4.545144 5.410087 3.811186 3.612533 0.000000 4.803986 5.690568 8.927543 2.139916 5.228600 7.155656 6.170128 8.144040 6.631768 8.146085 9.042631 5.390736 5.508755 10.342401 4.188939 2.741651 1.110732 6.945570 8.901835 7.728103 6.103590 7.577101 6.128546 7.766902 8.952837 8.696150 11.056552 10.858861 10.277244 4.500103 4.907904 2.752692 2.891781 1.803911 0.000000 3.989993 5.114459 7.758124 2.131560 3.493707 5.899664 4.894176 7.094895 5.498528 6.673499 7.966520 4.506840 3.959620 9.374812 3.960498 2.729344 1.109597 5.661999 7.853500 6.900468 4.826712 6.476078 5.259680 6.173528 7.523778 7.197813 9.994576 9.914041 9.466349 4.499162 4.754617 3.348699 2.414716 1.804124 1.811347 0.000000 C12H19NO4 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 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,9,10,17,16,15,8,13,11,7,12,6,5,3,2,4,1/E:(2,3)/CRV:8.2,9.3,11.3,13.1,14.1,15.1/rA:36OO1O1ON1CCCCCC3C3C2CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s3s8;s1s2s7;s5s7;s11;s1;s4s15;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7678551 0.2680335 0.2380592 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= 9870 NPrTT= 49869 LenC2= 8952 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.55D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.852935372536 -822.967553245713 -0.114617873176 -823.037500342436 -0.069947096723 -822.505344960854 0.532155381582 -823.197831559060 -0.692486598206 -823.232057666473 -0.034226107413 -823.237296556508 -0.005238890035 -823.237914954758 -0.000618398250 -823.237970778971 -0.000055824213 -823.237974252304 -0.000003473333 -823.238148178532 -0.000173926228 -823.238148656284 -0.000000477752 -823.238148518405 0.000000137879 -823.238148744691 -0.000000226287 -823.238148783151 -0.000000038459 -823.238148784607 -0.000000001457 -823.238148784841 -0.000000000234 -823.238148784916 -0.000000000075 -823.238148784926 -0.000000000010 -823.238148785 19 8.192377920559e+02 -4.472131057927e+03 1.555218583928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 1.63D+02 4.61D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 9.55D+01 2.58D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 4.03D-01 5.78D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 2.05D-04 9.56D-04. 59 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.57D-08 3.22D-05. 3 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 1.73D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 6.66D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.287 -7.590 139.240 11.925 -1.892 126.431 239.834 -22.108 226.689 36.314 -17.117 256.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2446.700S Fri Feb 9 12:53:55 2018 -18.81445 -18.77467 -18.76856 -18.76537 -14.00879 -10.04601 -10.00438 -9.96377 -9.95488 -9.95449 -9.94625 -9.94177 -9.93429 -9.91354 -9.90858 -9.88748 -9.88493 -1.02028 -0.96332 -0.94706 -0.93247 -0.83324 -0.77446 -0.72422 -0.70394 -0.68061 -0.64037 -0.62340 -0.62154 -0.57306 -0.52763 -0.52155 -0.48591 -0.47994 -0.46168 -0.45111 -0.43362 -0.42617 -0.42015 -0.41369 -0.40454 -0.40191 -0.39932 -0.38473 -0.37534 -0.36838 -0.36288 -0.35461 -0.35024 -0.34196 -0.33846 -0.33161 -0.32220 -0.31555 -0.30713 -0.30429 -0.29825 -0.29591 -0.29113 -0.27984 -0.27220 -0.26072 -0.23951 -0.21063 -0.20755 -0.07567 -0.06037 -0.00980 -0.00280 0.03530 0.05566 0.06795 0.08328 0.08880 0.09944 0.10242 0.10512 0.10985 0.11541 0.12489 0.12856 0.13244 0.13676 0.14410 0.15057 0.15669 0.15820 0.16315 0.16633 0.17245 0.17577 0.17846 0.18134 0.18714 0.19373 0.20051 0.20616 0.20998 0.22701 0.23122 0.23782 0.24387 0.24731 0.25443 0.25977 0.26568 0.27567 0.27840 0.29012 0.29418 0.30105 0.30494 0.32116 0.32299 0.33004 0.33923 0.34829 0.35950 0.36858 0.37502 0.38400 0.39013 0.39931 0.41198 0.42681 0.44994 0.45711 0.46505 0.46580 0.47884 0.48565 0.49173 0.50210 0.51499 0.52841 0.53824 0.55945 0.58104 0.60251 0.62028 0.63547 0.66062 0.67996 0.71026 0.71785 0.74757 0.78980 0.80756 0.81570 0.81734 0.82941 0.84796 0.85408 0.86739 0.88099 0.89353 0.91745 0.92895 0.94829 0.96262 0.96755 0.97207 0.99229 1.00605 1.01939 1.04576 1.05493 1.07354 1.07887 1.09022 1.09858 1.10787 1.11838 1.13107 1.14427 1.16647 1.17147 1.18402 1.22164 1.23503 1.25495 1.28594 1.29677 1.32636 1.37860 1.42698 1.45280 1.64960 1.68363 1.71243 1.78593 22.37667 22.42686 22.47089 22.52116 22.53880 22.58462 22.58953 22.61053 22.65157 22.65241 22.66659 22.68814 31.50844 41.49005 41.51339 41.52797 41.56503 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 33 34 35 36 O O O O N 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 H H H -0.258011 -0.237465 -0.235505 -0.278725 -0.027826 0.279423 -0.247113 -0.573924 -0.742381 -0.742582 0.252860 0.247300 -0.185921 -0.782744 -0.303476 -0.229216 -0.499222 0.352545 0.228579 0.301304 0.239652 0.201882 0.254076 0.244106 0.206949 0.244797 0.241657 0.257407 0.241358 0.256531 0.223771 0.198568 0.211257 0.234174 0.199919 0.225997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.258011 -0.237465 -0.235505 -0.278725 -0.027826 0.279423 0.105432 -0.044041 -0.046771 -0.046730 0.252860 0.247300 -0.185921 -0.042322 0.176826 0.180610 0.160867 0.00000 2.90261826e-01 -7.32077550e-01 8.25735536e-01 1.67287242e+02 -7.58966624e+00 1.39239702e+02 1.19247067e+01 -1.89177519e+00 1.26431477e+02 -11.5766 -6.2768 -3.3078 -0.0004 0.0006 0.0008 14.3624 18.8891 30.6460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2715 18.4994 30.3059 50.6453 68.6235 80.0748 90.1704 101.9644 117.1276 149.6715 155.5656 167.5289 190.2178 212.3516 217.8601 240.4318 253.8498 265.3186 287.7221 299.2991 322.7559 336.1658 352.2474 373.6270 422.0732 431.1856 459.7288 474.5626 518.3177 541.6881 583.7856 626.7422 728.3573 768.8929 797.5943 804.4444 822.5695 838.1431 885.2857 935.7901 947.1742 967.5414 979.9534 986.7755 995.1467 1007.5730 1023.7813 1033.7409 1070.8875 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