Gaussian 09 GINC-KIMIK2020 CBGUSER 000291891 EM64L-G09RevD.01 10-Apr-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 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1NNC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s5;s2s6s11;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10234.inp" -scrdir="/scratch/" chk=000291891.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 000291891 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 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 R36 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 14 14 14 15 15 15 16 16 16 11 12 5 7 25 6 8 26 6 11 12 9 17 18 10 19 20 13 21 22 14 23 24 12 15 27 28 16 29 30 31 32 33 34 35 36 1.1885 1.1889 1.3827 1.485 1.0244 1.3824 1.4883 1.0238 1.385 1.5091 1.5084 1.5373 1.1146 1.1139 1.5369 1.1136 1.1171 1.5337 1.1076 1.1076 1.5345 1.1063 1.108 1.5704 1.5263 1.1086 1.1078 1.5264 1.1078 1.1092 1.0966 1.0965 1.096 1.0956 1.0965 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 5 5 7 6 6 8 3 3 6 4 4 5 3 3 3 9 9 17 4 4 4 10 10 19 7 7 7 13 13 21 8 8 8 14 14 23 1 1 5 2 2 6 9 9 9 15 15 27 10 10 10 16 16 29 13 13 13 31 31 32 14 14 14 34 34 35 3 3 3 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 25 25 8 26 26 6 11 11 5 12 12 9 17 18 17 18 18 10 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 5 12 12 6 11 11 15 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.9637 113.7279 113.6918 117.066 114.1606 113.516 137.2246 128.6104 93.5347 135.471 130.4422 93.512 113.7747 107.0203 108.6548 110.4444 110.7234 105.8547 113.1466 106.774 109.2283 110.7484 110.3296 106.3309 111.1739 110.1653 110.2351 109.8072 110.0576 105.2385 110.9288 110.5185 109.8954 109.8384 109.656 105.8791 136.2808 137.2621 86.4425 136.5447 136.9427 86.5085 111.5861 109.9096 110.1226 109.6013 109.6647 105.7916 111.6216 110.0483 109.7757 109.7193 109.6175 105.8969 111.7213 111.1625 111.8629 107.2141 107.2926 107.3325 111.8359 111.0683 111.6574 107.3544 107.4866 107.1954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 25 25 5 5 5 25 25 25 8 8 26 26 6 6 6 26 26 26 3 3 11 11 3 3 6 6 4 4 5 5 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 1 1 5 5 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 11 6 11 9 17 18 9 17 18 5 12 5 12 10 19 20 10 19 20 4 12 4 12 1 12 1 12 2 11 2 11 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 2 6 2 6 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 26.5922 -165.0815 163.5033 -28.1704 67.473 -170.2491 -56.3641 -69.4529 52.825 166.71 -161.1521 29.9623 -25.0716 166.0429 80.6103 -157.2991 -42.7064 -55.7432 66.3474 -179.0599 -1.047 170.5008 -171.9324 -0.3846 9.5673 -171.7172 -178.346 0.3694 -8.1044 172.5856 179.6796 0.3696 -177.8607 60.1764 -55.5321 61.7697 -60.1931 -175.9016 -55.1517 -177.1146 67.1769 178.9428 56.8643 -59.6313 59.1027 -62.9758 -179.4714 -58.3501 179.5714 63.0759 179.3658 -58.8308 57.3342 -58.4634 63.34 179.505 56.9345 178.7379 -65.0971 -179.5764 -57.503 58.6683 -57.1021 64.9712 -178.8575 58.8572 -179.0694 -62.8982 -0.9522 178.3527 -179.6441 -0.3392 60.2443 179.9682 -60.0616 -61.7371 57.9868 177.9571 -177.4607 -57.7368 62.2334 60.4127 -179.6721 -60.0785 -61.8499 58.0654 177.6589 -177.7406 -57.8253 61.7682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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= 9316 NPrTT= 46756 LenC2= 8430 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00184 0.00198 0.00231 0.00290 0.00307 0.00376 0.00412 0.00574 0.00700 0.00886 0.01218 0.01398 0.01485 0.01976 0.02286 0.03460 0.03510 0.03537 0.03540 0.03863 0.04295 0.04724 0.04776 0.04800 0.04827 0.04954 0.05274 0.05398 0.05510 0.05516 0.05539 0.05556 0.08146 0.08277 0.08329 0.08452 0.09647 0.09759 0.11861 0.12027 0.12159 0.12236 0.13355 0.13895 0.14951 0.15712 0.15863 0.15983 0.16017 0.16047 0.16059 0.16146 0.18565 0.19464 0.20931 0.21271 0.21703 0.22009 0.22651 0.23103 0.23177 0.23390 0.24729 0.25325 0.25533 0.27021 0.28678 0.29180 0.29201 0.29592 0.29726 0.29963 0.30446 0.31040 0.31830 0.32215 0.32280 0.32601 0.32688 0.32767 0.32820 0.32830 0.32869 0.32931 0.33056 0.33439 0.33787 0.34068 0.34076 0.34091 0.34115 0.34209 0.34753 0.36133 0.43643 0.43889 0.44341 0.49172 0.64258 0.81952 1.09678 RFO step: Lambda=-9.52856702D-09. 1 2 0.00098938 0.00000052 0.00000041 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 R34 R35 R36 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 A65 A66 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 2.37242 2.37429 2.57022 2.78284 1.93249 2.57278 2.79919 1.93176 2.69270 2.83207 2.85339 2.92767 2.08935 2.09613 2.91894 2.09595 2.08569 2.92128 2.09322 2.09598 2.92208 2.09989 2.09277 2.92346 2.91755 2.09581 2.09796 2.91679 2.09639 2.09420 2.08954 2.08810 2.09015 2.09095 2.08834 2.09006 2.18557 2.02046 2.07131 2.14509 2.09257 2.04441 2.40413 2.26098 1.61794 2.38125 2.29706 1.60487 1.98675 1.88334 1.90571 1.91098 1.91874 1.85330 1.96712 1.90493 1.87378 1.91163 1.92530 1.87870 1.95963 1.90329 1.91108 1.91561 1.91669 1.85453 1.95199 1.91730 1.90433 1.90592 1.91688 1.86541 2.32800 2.42372 1.53145 2.34506 2.40920 1.52892 1.96483 1.90853 1.91253 1.91081 1.91068 1.85311 1.96666 1.90826 1.90384 1.91212 1.91288 1.85682 1.93687 1.94343 1.93905 1.88148 1.87818 1.88213 1.93972 1.94251 1.93715 1.88109 1.88001 1.88068 0.09297 -3.07195 3.11650 -0.04841 1.31748 -2.84094 -0.83378 -1.70291 0.42186 2.42902 -3.11241 0.03262 -0.02335 3.12169 2.02138 -2.13377 -0.10221 -1.06905 1.05899 3.09055 -0.01300 3.12602 -3.13658 0.00243 0.01848 -3.12827 -3.13882 -0.00238 -0.00724 3.13686 3.13673 -0.00236 -3.12578 1.03045 -0.99198 1.04802 -1.07893 -3.10136 -0.98165 -3.10859 1.15215 3.11083 0.99151 -1.04810 0.98659 -1.13274 3.11084 -1.07822 3.08565 1.04604 -3.13708 -1.00907 1.01543 -1.01716 1.11085 3.13535 1.01549 -3.13968 -1.11519 -3.13343 -1.00270 1.02121 -1.00755 1.12318 -3.13609 1.03274 -3.11972 -1.09580 -0.00077 3.13814 -3.13667 0.00224 1.04741 -3.13978 -1.04150 -1.07931 1.01669 3.11497 -3.10405 -1.00806 1.09023 1.05063 -3.13576 -1.04121 -1.07791 1.01888 3.11343 -3.10912 -1.01233 1.08222 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 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-0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00031 0.00051 -0.00041 -0.00021 0.00067 0.00078 0.00080 0.00140 0.00151 0.00153 0.00032 0.00079 -0.00016 0.00032 0.00017 0.00009 0.00017 0.00064 0.00055 0.00063 0.00037 0.00001 0.00021 -0.00014 -0.00029 0.00001 -0.00016 0.00014 -0.00025 -0.00019 0.00008 0.00014 0.00007 0.00012 0.00010 -0.00007 -0.00002 -0.00004 -0.00006 -0.00001 -0.00003 0.00010 0.00011 0.00017 0.00009 0.00010 0.00016 0.00012 0.00014 0.00020 0.00033 0.00036 0.00035 0.00032 0.00035 0.00034 0.00033 0.00035 0.00035 -0.00013 -0.00017 -0.00015 -0.00017 -0.00021 -0.00019 -0.00017 -0.00021 -0.00018 0.00026 0.00020 -0.00006 -0.00013 0.00024 0.00024 0.00026 0.00021 0.00021 0.00023 0.00020 0.00020 0.00022 -0.00030 -0.00030 -0.00028 -0.00029 -0.00030 -0.00028 -0.00028 -0.00028 -0.00026 2.37241 2.37429 2.57021 2.78283 1.93252 2.57276 2.79921 1.93175 2.69272 2.83210 2.85336 2.92766 2.08937 2.09613 2.91894 2.09596 2.08570 2.92128 2.09322 2.09596 2.92211 2.09990 2.09276 2.92340 2.91754 2.09583 2.09796 2.91678 2.09639 2.09420 2.08953 2.08809 2.09014 2.09094 2.08833 2.09005 2.18553 2.02047 2.07127 2.14511 2.09252 2.04441 2.40406 2.26105 1.61793 2.38124 2.29710 1.60485 1.98673 1.88343 1.90565 1.91103 1.91868 1.85330 1.96715 1.90499 1.87380 1.91151 1.92528 1.87873 1.95963 1.90331 1.91107 1.91555 1.91672 1.85455 1.95200 1.91726 1.90433 1.90593 1.91694 1.86538 2.32801 2.42372 1.53144 2.34501 2.40921 1.52896 1.96482 1.90856 1.91250 1.91083 1.91068 1.85310 1.96664 1.90829 1.90386 1.91209 1.91289 1.85682 1.93685 1.94345 1.93903 1.88148 1.87818 1.88215 1.93967 1.94253 1.93713 1.88110 1.88003 1.88069 0.09328 -3.07144 3.11610 -0.04862 1.31814 -2.84016 -0.83298 -1.70151 0.42337 2.43055 -3.11210 0.03341 -0.02350 3.12200 2.02155 -2.13369 -0.10204 -1.06841 1.05954 3.09118 -0.01263 3.12603 -3.13637 0.00229 0.01819 -3.12826 -3.13897 -0.00224 -0.00749 3.13667 3.13680 -0.00222 -3.12572 1.03057 -0.99189 1.04795 -1.07895 -3.10141 -0.98171 -3.10860 1.15212 3.11093 0.99162 -1.04793 0.98667 -1.13264 3.11100 -1.07809 3.08579 1.04624 -3.13674 -1.00871 1.01578 -1.01684 1.11120 3.13569 1.01582 -3.13933 -1.11484 -3.13356 -1.00287 1.02107 -1.00772 1.12297 -3.13628 1.03257 -3.11993 -1.09599 -0.00051 3.13834 -3.13674 0.00211 1.04765 -3.13954 -1.04123 -1.07910 1.01689 3.11520 -3.10384 -1.00785 1.09045 1.05033 -3.13606 -1.04150 -1.07821 1.01858 3.11315 -3.10940 -1.01261 1.08196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.004141 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.935207e-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 R36 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 14 14 14 15 15 15 16 16 16 11 12 5 7 25 6 8 26 6 11 12 9 17 18 10 19 20 13 21 22 14 23 24 12 15 27 28 16 29 30 31 32 33 34 35 36 1.2554 1.2564 1.3601 1.4726 1.0226 1.3615 1.4813 1.0222 1.4249 1.4987 1.5099 1.5493 1.1056 1.1092 1.5446 1.1091 1.1037 1.5459 1.1077 1.1091 1.5463 1.1112 1.1074 1.547 1.5439 1.1091 1.1102 1.5435 1.1094 1.1082 1.1057 1.105 1.1061 1.1065 1.1051 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 5 5 7 6 6 8 3 3 6 4 4 5 3 3 3 9 9 17 4 4 4 10 10 19 7 7 7 13 13 21 8 8 8 14 14 23 1 1 5 2 2 6 9 9 9 15 15 27 10 10 10 16 16 29 13 13 13 31 31 32 14 14 14 34 34 35 3 3 3 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 25 25 8 26 26 6 11 11 5 12 12 9 17 18 17 18 18 10 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 5 12 12 6 11 11 15 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 125.2241 115.7637 118.6772 122.9044 119.8952 117.1358 137.7462 129.5444 92.7012 136.4357 131.612 91.9521 113.8322 107.9074 109.1889 109.491 109.9359 106.1864 112.7078 109.1445 107.3596 109.5281 110.3116 107.6415 112.2784 109.0506 109.497 109.7561 109.8182 106.2568 111.8409 109.8535 109.1103 109.2013 109.8289 106.88 133.3844 138.8691 87.7457 134.3621 138.037 87.6007 112.5765 109.3506 109.58 109.4816 109.4736 106.1754 112.6816 109.3353 109.0819 109.5564 109.5997 106.3881 110.9745 111.3503 111.0992 107.801 107.6118 107.8384 111.1376 111.2975 110.9903 107.7785 107.7168 107.755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 25 25 5 5 5 25 25 25 8 8 26 26 6 6 6 26 26 26 3 3 11 11 3 3 6 6 4 4 5 5 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 1 1 5 5 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 11 6 11 9 17 18 9 17 18 5 12 5 12 10 19 20 10 19 20 4 12 4 12 1 12 1 12 2 11 2 11 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 2 6 2 6 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 5.3269 -176.0096 178.5625 -2.7739 75.4859 -162.774 -47.7721 -97.5696 24.1706 139.1724 -178.3282 1.8689 -1.3377 178.8594 115.8166 -122.2561 -5.8562 -61.2518 60.6755 177.0754 -0.7447 179.1078 -179.713 0.1395 1.0587 -179.2366 -179.8409 -0.1362 -0.4146 179.729 179.7214 -0.1351 -179.0942 59.0406 -56.8365 60.0472 -61.818 -177.6951 -56.2441 -178.1094 66.0136 178.2375 56.8092 -60.0519 56.5272 -64.9011 178.2378 -61.7772 176.7945 59.9334 -179.7413 -57.8153 58.1797 -58.279 63.647 179.642 58.1834 -179.8906 -63.8955 -179.5321 -57.4507 58.5112 -57.7281 64.3533 -179.6848 59.1717 -178.7468 -62.7849 -0.0443 179.8022 -179.718 0.1285 60.0122 -179.8964 -59.6733 -61.8397 58.2518 178.4748 -177.8488 -57.7574 62.4657 60.1967 -179.6657 -59.6571 -61.7599 58.3777 178.3863 -178.1397 -58.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1NNC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s5;s2s6s11;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.312050 0.000000 3.245016 4.673481 0.000000 4.675953 3.279183 3.385574 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85923 0.97658 0.81926 1.28029 1.08877 1.04922 0.36764 0.24632 0.30661 1.13242 0.85923 0.97594 0.81816 1.12252 1.20897 1.08848 0.20057 0.37874 0.35568 1.15922 0.83107 0.83062 0.73975 0.95775 1.01917 1.11068 0.07602 0.21796 0.32436 1.15924 0.83102 0.83081 0.74908 0.96109 1.00031 1.12105 0.08547 0.16557 0.37568 1.17437 0.81390 0.76103 0.39506 0.86300 0.88824 0.83516 -0.01436 0.06122 0.14319 1.17439 0.81396 0.76782 0.33562 0.91981 0.84885 0.81451 -0.04061 0.09677 0.14007 1.17434 0.81421 0.73014 0.65971 0.94190 0.78558 0.89783 0.26024 0.06936 0.12210 1.17433 0.81420 0.72994 0.67302 0.78853 0.92377 0.91501 0.08991 0.16348 0.17412 1.17429 0.81421 0.72556 0.60830 0.92183 0.86478 0.87926 0.20160 0.04607 0.11573 1.17430 0.81422 0.72762 0.59766 0.88290 0.89133 0.88830 0.13489 0.10879 0.12122 1.17460 0.81371 0.78948 0.37703 0.89954 0.82821 0.77112 0.15820 0.12954 0.15992 1.17461 0.81374 0.79176 0.35064 0.89543 0.83114 0.77096 0.10317 0.14672 0.16864 1.17428 0.81429 0.72419 0.60219 0.91749 0.85934 0.88708 0.18849 0.04879 0.12317 1.17427 0.81430 0.72420 0.60487 0.87141 0.89884 0.89405 0.12019 0.12650 0.11212 1.17422 0.81435 0.72581 0.67788 0.92560 0.90048 0.89507 0.22752 0.18223 0.17531 1.17422 0.81435 0.72598 0.67678 0.92510 0.90053 0.89480 0.23260 0.18531 0.17522 0.51112 0.25242 0.51407 0.28086 0.51265 0.26596 0.50388 0.23154 0.51258 0.27861 0.51361 0.26850 0.51465 0.30737 0.51217 0.26888 0.49736 0.20420 0.50437 0.22432 0.51352 0.28329 0.51458 0.29732 0.51434 0.29198 0.51232 0.27394 0.51388 0.26736 0.51441 0.26057 0.51437 0.27096 0.51516 0.27515 0.51465 0.26134 0.51422 0.26639 -3.3570 -7.5927 -2.3589 8.6303 -89.1067 -117.8338 -100.2801 -4.5901 -0.2088 -4.6855 13.3002 -15.4270 2.1268 -4.5901 -0.2088 -4.6855 -33.6888 -34.7281 1.5993 -1.5552 -5.7082 -6.7786 3.3817 2.1447 -31.6583 -2.9339 -3063.8762 -3175.4102 -576.8472 -12.2154 -218.5544 103.8948 -58.4280 -216.4214 48.2536 -1045.6302 -629.1760 -619.8021 5.2287 -70.3300 31.5711 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1NNC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s5;s2s6s11;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.426907 0.000000 3.229883 4.725672 0.000000 4.730664 3.294728 3.418244 0.000000 2.531171 3.366313 1.360099 2.587538 0.000000 3.369213 2.551754 2.597924 1.361458 1.424916 0.000000 4.693687 5.730432 1.472613 3.545866 2.515733 3.274844 0.000000 5.675372 3.284759 4.868850 1.481266 3.896630 2.497758 5.008899 0.000000 5.431962 6.163912 2.532288 3.798099 3.281116 3.766766 1.549257 5.118693 0.000000 6.661964 4.265199 5.717618 2.519233 4.860966 3.562555 5.670637 1.544634 5.350644 0.000000 1.255430 2.619639 2.586772 3.477232 1.498666 2.116050 3.945258 4.443752 4.644133 5.457120 0.000000 2.625863 1.256421 3.469756 2.619898 2.111139 1.509948 4.516711 3.171182 5.034793 4.234295 1.547031 0.000000 6.940123 7.443788 3.894729 4.662961 4.681994 4.977448 2.570181 5.831027 1.545877 5.874708 6.110582 6.367058 0.000000 7.831398 4.976483 7.193367 3.885010 6.247623 4.877752 7.186698 2.560095 6.887061 1.546296 6.663300 5.279097 7.330272 0.000000 7.892931 8.201981 5.101766 5.500811 5.744519 5.907678 3.950409 6.465409 2.570202 6.139562 7.071234 7.222892 1.543902 7.500019 0.000000 8.962364 6.232402 8.218272 5.090175 7.365347 6.079051 8.094193 3.942687 7.528846 2.571788 7.823730 6.515652 7.813813 1.543499 7.679702 0.000000 5.226503 6.676708 2.095778 4.601839 3.364368 4.287235 1.105637 6.061563 2.183046 6.747920 4.674388 5.440005 2.813342 8.256435 4.246632 9.153673 0.000000 5.139561 5.643247 2.114887 3.078959 2.764153 3.128179 1.109224 4.471368 2.191454 5.241632 4.234172 4.509225 2.791726 6.692533 4.238312 7.682277 1.771034 0.000000 6.388558 4.000029 5.426529 2.121771 4.554055 3.219164 5.434499 1.109131 5.691150 2.182065 5.164997 3.930597 6.223560 2.775091 6.947420 4.217791 6.410615 4.701631 0.000000 5.271225 2.397848 5.135256 2.094730 3.960812 2.554208 5.562925 1.103700 5.774011 2.188063 4.119924 2.649415 6.669412 2.826921 7.319650 4.261894 6.613376 5.129154 1.786143 0.000000 5.375506 6.551840 2.781887 4.616613 3.629659 4.349309 2.178861 5.931064 1.107684 6.103685 4.794617 5.410667 2.185017 7.636872 2.805632 8.202297 2.519705 3.099284 6.608098 6.473569 0.000000 5.244951 5.447584 2.772971 3.075731 3.042424 3.173384 2.185731 4.268432 1.109144 4.351749 4.320127 4.426899 2.186906 5.885307 2.806436 6.492392 3.097381 2.563843 4.957718 4.914760 1.773423 0.000000 7.203812 5.166845 5.754497 2.759552 5.130643 3.970090 5.422288 2.187815 4.956364 1.111213 5.978796 4.932377 5.208127 2.180840 5.383560 2.796114 6.446324 4.937650 2.552450 3.104463 5.786136 4.020078 0.000000 6.272556 4.054309 5.540565 2.771289 4.662434 3.491040 5.615830 2.175405 5.128999 1.107444 5.141282 4.008644 5.807449 2.186144 5.934220 2.815820 6.712556 5.400970 3.092475 2.515280 5.714088 4.048637 1.782101 0.000000 2.996387 5.229138 1.022630 4.385098 2.026021 3.421402 2.158630 5.806356 3.138940 6.657919 2.769177 3.992501 4.489568 8.123412 5.653026 9.135451 2.344082 2.957036 6.386997 5.974113 3.061332 3.529115 6.733126 6.403526 0.000000 5.313100 4.294274 3.335691 1.022246 2.905118 2.070238 3.033005 2.149513 3.188187 2.842870 4.095738 3.509778 3.812268 4.268450 4.705945 5.324755 4.051598 2.426114 2.516682 3.005893 4.149320 2.577015 2.664773 3.173920 4.355669 0.000000 7.325372 8.200449 4.176556 5.502904 5.193604 5.696060 2.793848 6.749761 2.180806 6.913851 6.615283 7.058248 1.109057 8.374312 2.180766 8.900007 2.581381 3.099256 7.079858 7.564681 2.539133 3.099816 6.256538 6.872708 4.592841 4.652418 0.000000 7.234750 7.352392 4.173818 4.295173 4.805372 4.861301 2.800784 5.350003 2.184616 5.432145 6.284272 6.339793 1.110191 6.816840 2.181508 7.356051 3.148067 2.563322 5.571713 6.285406 3.101055 2.546505 4.673052 5.568915 4.920434 3.328203 1.774413 0.000000 8.347878 5.469843 7.559851 4.153910 6.658421 5.267027 7.465271 2.779901 7.299766 2.181200 7.149312 5.755940 7.622448 1.109360 7.898203 2.181605 8.490486 6.823627 2.532798 3.152770 8.151872 6.382310 2.537762 3.098762 8.526050 4.443737 8.617448 6.967972 0.000000 7.576329 4.456808 7.408826 4.172840 6.317983 4.930430 7.613565 2.783945 7.418964 2.177055 6.482170 5.006309 8.041141 1.108202 8.275506 2.181300 8.701018 7.173464 3.091254 2.597013 8.101330 6.400161 3.093131 2.530217 8.279375 4.773109 9.073186 7.595463 1.775534 0.000000 7.904001 8.542887 5.274473 6.131571 5.996663 6.338367 4.274370 7.159265 2.836783 6.833638 7.219632 7.536034 2.197373 8.218671 1.105739 8.359429 4.461306 4.803664 7.746508 7.920451 2.620330 3.168459 6.177652 6.477193 5.655225 5.435980 2.544488 3.107505 8.714361 8.921442 0.000000 8.929783 9.156650 6.032141 6.293391 6.714170 6.825081 4.765953 7.176597 3.533356 6.788908 8.086051 8.194185 2.201541 8.059308 1.104973 8.146399 4.936153 4.916677 7.542392 8.103487 3.821872 3.822081 5.916451 6.689427 6.589259 5.420706 2.526677 2.523992 8.365459 8.919383 1.786245 0.000000 7.813743 7.721413 5.268886 5.065204 5.657128 5.590851 4.277533 5.845940 2.836175 5.314820 6.910163 6.857901 2.199193 6.609904 1.106060 6.676101 4.813496 4.474829 6.386688 6.696986 3.165606 2.619746 4.552128 5.056543 5.922324 4.347383 3.108084 2.551063 7.074065 7.398722 1.784968 1.786929 0.000000 9.412607 6.912627 8.289954 5.255160 7.589978 6.368308 7.969014 4.271737 7.302620 2.842941 8.236953 7.026939 7.372823 2.199643 7.135960 1.106483 8.980189 7.522950 4.449814 4.827890 8.017818 6.324209 2.613350 3.186700 9.236497 5.275752 8.445782 6.859783 2.547708 3.108779 7.878767 7.478093 6.132843 0.000000 9.817779 6.893436 9.231323 6.020848 8.324386 6.995587 9.141201 4.755523 8.620662 3.534259 8.697471 7.318255 8.890578 2.200615 8.750399 1.105100 10.201691 8.688726 4.895241 4.950252 9.302749 7.587582 3.813558 3.827991 10.147839 6.302392 9.970521 8.394655 2.527673 2.525398 9.440593 9.176792 7.742453 1.786693 0.000000 8.727509 6.134242 8.147478 5.266508 7.287271 6.087277 8.104844 4.271216 7.418322 2.836256 7.657603 6.419880 7.803590 2.197425 7.550183 1.106014 9.176625 7.839669 4.789210 4.479661 7.961865 6.338100 3.155118 2.629202 9.003717 5.553948 8.909193 7.496384 3.107732 2.546941 8.104770 8.093163 6.503169 1.786729 1.786047 0.000000 0.4151244 0.3252948 0.1946776 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= 195 195 195 195 195 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 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= 9316 NPrTT= 46756 LenC2= 8254 LenP2D= 26301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -727.819625508318 -727.670376795524 0.149248712793 -728.080248845193 -0.409872049669 -728.087002734905 -0.006753889712 -728.152557570223 -0.065554835318 -728.228031373121 -0.075473802898 -728.229078052214 -0.001046679093 -728.229199034024 -0.000120981809 -728.229211301832 -0.000012267808 -728.229214222712 -0.000002920880 -728.229359168886 -0.000144946174 -728.229359040965 0.000000127921 -728.229359264106 -0.000000223141 -728.229359340879 -0.000000076773 -728.229359347167 -0.000000006288 -728.229359347353 -0.000000000186 -728.229359347409 -0.000000000056 -728.229359347408 0.000000000000 -728.229359347 18 7.253638816144e+02 -3.897363472644e+03 1.343377699393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32072776e+00 -2.98718084e+00 -9.28071559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 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 1 -0.040832168 0.077837462 0.048522425 0.097359349 0.020160325 0.020767110 0.010748786 -0.014498938 0.008905701 -0.001671292 0.002193799 0.017359062 -0.029118516 0.021264030 -0.001259150 0.020808922 -0.011305775 -0.016743285 -0.007070826 0.007021506 -0.008500362 0.006535290 0.003123796 -0.011845322 -0.000004992 0.000839181 -0.000696338 0.001191410 0.003787533 -0.000115393 0.041800125 -0.076450388 -0.044531872 -0.093940136 -0.016529645 -0.015059046 -0.001919317 -0.000469971 -0.001627616 0.002681453 0.001210149 -0.000717209 -0.001572952 -0.006532019 0.000127410 0.004871328 -0.002881936 0.003234469 0.004207594 -0.002301412 0.002081163 -0.002704270 0.001728836 0.003255667 -0.000361722 -0.000653929 0.004583656 -0.007886470 -0.004633391 -0.000904829 -0.001828203 0.000731066 -0.000656132 0.001854349 -0.000108203 -0.001092833 -0.001084067 -0.002750685 -0.002323699 0.000874566 0.001897410 -0.000122199 -0.001560128 0.006170486 -0.002374749 0.000011473 -0.002566819 -0.006866490 -0.000237313 0.000756725 0.000158909 0.001514802 0.000270773 -0.000798934 -0.000629819 -0.000427557 -0.001180084 -0.001358249 0.000374416 -0.000087267 -0.004216697 0.002167255 0.003967763 -0.001262158 -0.005574073 -0.001838971 0.006346851 0.000377765 0.002403799 -0.004419760 -0.005139212 -0.002260317 0.005364775 -0.002511359 0.001508079 -0.002492018 0.003422802 0.004726886 0.097359349 0.019994579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.251711692885 -728.251845157957 -0.000133465072 -728.251840804629 0.000004353329 -728.251846058854 -0.000005254225 -728.251898375632 -0.000052316778 -728.251897277322 0.000001098309 -728.251898624555 -0.000001347233 -728.251898619205 0.000000005350 -728.251898661823 -0.000000042618 -728.251898662845 -0.000000001022 -728.251898662878 -0.000000000033 -728.251898662892 -0.000000000014 -728.251898662883 0.000000000009 -728.251898663 13 7.246704961574e+02 -3.835115351925e+03 1.312746336311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 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 -18.740054 -18.738532 -14.047951 -14.047874 -9.974744 -9.972024 -9.967902 -9.964684 -9.962591 -9.940791 -9.917614 -9.916517 -9.905225 -9.901162 -9.899880 -9.888502 -0.940116 -0.925953 -0.890994 -0.873197 -0.784814 -0.739747 -0.726316 -0.678786 -0.665073 -0.608009 -0.594073 -0.569037 -0.560873 -0.544155 -0.530167 -0.487684 -0.477535 -0.443847 -0.442142 -0.434715 -0.425885 -0.415713 -0.401706 -0.391800 -0.385383 -0.383587 -0.374099 -0.364142 -0.350682 -0.347579 -0.345556 -0.334994 -0.330533 -0.326591 -0.314613 -0.313991 -0.304758 -0.301828 -0.300326 -0.292661 -0.290176 -0.264236 -0.227481 -0.175369 -0.173699 -0.058754 -0.055611 0.009239 0.040704 0.067568 0.072965 0.076192 0.081895 0.097989 0.100330 0.102659 0.119209 0.122078 0.123111 0.129534 0.136515 0.140249 0.144425 0.148775 0.152623 0.157915 0.160729 0.167294 0.169519 0.171808 0.179699 0.180738 0.192921 0.197407 0.202056 0.207317 0.213098 0.214292 0.219709 0.227145 0.233824 0.248878 0.255243 0.256514 0.262486 0.269386 0.273434 0.284196 0.289121 0.298215 0.306697 0.309091 0.315923 0.320002 0.330675 0.332787 0.341654 0.344666 0.369323 0.371807 0.379555 0.398688 0.403008 0.405931 0.412337 0.422058 0.431333 0.436595 0.454886 0.466234 0.468805 0.480189 0.483949 0.489798 0.502198 0.527302 0.541024 0.588553 0.623907 0.644636 0.657402 0.665362 0.689427 0.719217 0.757313 0.774166 0.783661 0.803448 0.810645 0.843251 0.858342 0.865783 0.873617 0.884043 0.907545 0.917969 0.932157 0.936844 0.956254 0.968134 0.976638 0.994200 0.998028 1.016468 1.034710 1.042624 1.064331 1.070669 1.075314 1.081897 1.095853 1.103901 1.118157 1.131497 1.144706 1.164220 1.181100 1.207014 1.215909 1.229744 1.254759 1.301146 1.369282 1.397928 1.468762 1.524266 1.684412 1.714179 22.300572 22.478175 22.491284 22.509702 22.540858 22.566237 22.585434 22.617857 22.635700 22.640225 22.654390 22.734719 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85915 0.97870 0.85183 1.24997 1.07778 1.04093 0.38459 0.25619 0.36518 1.13254 0.85916 0.97790 0.85338 1.07310 1.25711 1.03992 0.23780 0.40873 0.36793 1.15906 0.83128 0.81757 0.69965 0.97667 0.99523 1.15942 0.10580 0.15243 0.40455 1.15908 0.83124 0.81767 0.71063 0.97268 0.99219 1.15735 0.12443 0.14747 0.41313 1.17439 0.81398 0.76458 0.35252 0.85418 0.91311 0.80965 0.00063 0.04641 0.17466 1.17441 0.81404 0.76909 0.32268 0.90462 0.85633 0.80773 0.00542 0.03206 0.18531 1.17433 0.81423 0.73067 0.64549 0.94099 0.79203 0.89736 0.23199 0.06070 0.12885 1.17431 0.81420 0.73013 0.66065 0.75708 0.94737 0.93139 0.05958 0.13822 0.17912 1.17432 0.81423 0.72653 0.60853 0.91929 0.85888 0.87580 0.21231 0.04178 0.11530 1.17432 0.81424 0.72705 0.60345 0.87698 0.87916 0.89673 0.11961 0.09432 0.15525 1.17465 0.81380 0.78720 0.37416 0.88260 0.84369 0.74416 0.14978 0.10279 0.18562 1.17467 0.81381 0.79065 0.35478 0.87408 0.84693 0.74162 0.07698 0.15678 0.18257 1.17430 0.81431 0.72362 0.60984 0.91338 0.85541 0.88302 0.17889 0.05643 0.12716 1.17430 0.81431 0.72412 0.60911 0.86137 0.89231 0.89969 0.10818 0.11719 0.13866 1.17426 0.81437 0.72467 0.68780 0.92001 0.89355 0.88831 0.22609 0.18153 0.17479 1.17426 0.81437 0.72472 0.68703 0.91935 0.88434 0.89725 0.22799 0.16915 0.19305 0.51404 0.25577 0.51494 0.28137 0.51390 0.27356 0.50714 0.21861 0.51206 0.27592 0.51302 0.27836 0.51305 0.31412 0.51194 0.27081 0.49114 0.18616 0.49854 0.21071 0.51339 0.28680 0.51369 0.29927 0.51374 0.29473 0.51281 0.27478 0.51026 0.27363 0.51082 0.26749 0.51047 0.27782 0.51090 0.28289 0.51093 0.26794 0.51053 0.27363 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 N 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 H -0.196863 -0.207569 -0.301658 -0.325868 0.095904 0.128302 -0.416631 -0.392057 -0.346966 -0.341116 -0.058444 -0.012871 -0.336356 -0.339249 -0.685378 -0.691509 0.230190 0.203690 0.212541 0.274254 0.212023 0.208617 0.172832 0.217253 0.322701 0.290746 0.199813 0.187039 0.191526 0.212404 0.216109 0.221697 0.211711 0.206215 0.221129 0.215838 0.00000 -1.40217169e+00 -3.38965186e+00 -1.25350412e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5640 -8.6156 -3.1861 9.8530 -86.9499 -124.9839 -97.4067 -5.7829 1.7607 -5.2078 16.1636 -21.8704 5.7068 -5.7829 1.7607 -5.2078 -31.7652 -83.6193 1.2421 -0.5044 -8.2614 -14.4312 3.4815 8.0086 -28.9934 -0.4087 -3727.0571 -3643.4087 -454.6037 30.2235 -262.6985 187.2441 -3.3015 -297.6313 87.1342 -1213.0770 -724.4586 -620.2317 0.9044 -92.7433 41.9413 0 -728.2518987 2.531E-9 8.929E-6 12.0172332,-16.2601166,4.2428834,-4.2994479,1.3090496,-3.8718443 C01 [X(C12H20N2O2)] -1.4021717 -3.3896519 -1.2535041 @ 0.000003599 0.000005115 -0.000017964 0.000013181 -0.000002653 -0.000008553 0.000016070 -0.000015924 0.000002727 -0.000001184 0.000014210 -0.000025035 0.000004781 0.000009604 -0.000030740 0.000000386 -0.000025848 0.000021877 -0.000010179 0.000008173 -0.000008398 -0.000008193 0.000003891 0.000001339 0.000015971 0.000003668 -0.000004865 0.000007281 -0.000001722 0.000007310 0.000012023 -0.000002660 0.000011457 -0.000027758 0.000012233 -0.000025717 -0.000001047 -0.000000717 0.000007842 0.000003473 -0.000004616 0.000001501 -0.000000151 -0.000001409 0.000011357 0.000000187 0.000001299 0.000007104 -0.000003730 -0.000007180 -0.000007109 0.000006623 -0.000006322 0.000005603 0.000006001 -0.000019240 -0.000002149 -0.000001191 -0.000004343 0.000003284 -0.000002488 0.000000736 0.000004593 -0.000003376 0.000004584 0.000000200 -0.000004688 -0.000001529 0.000001762 -0.000006438 0.000000167 -0.000004772 -0.000007068 0.000005811 0.000002305 0.000000510 0.000004675 0.000007373 -0.000005677 0.000000410 -0.000000038 -0.000003048 -0.000000081 0.000007376 0.000003591 -0.000006380 0.000003243 0.000001678 0.000000115 0.000000580 0.000000656 0.000006124 0.000001658 -0.000000618 0.000004161 0.000011308 -0.000006002 0.000006404 0.000005352 -0.000001843 0.000004934 0.000006382 -0.000003501 -0.000000531 0.000002948 0.000002165 0.000004841 -0.000001144 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1NNC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s5;s2s6s11;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000291891 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1NNC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s5;s2s6s11;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12106.inp" -scrdir="/scratch/" chk=000291891-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 000291891 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 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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| 0.000121 0.000033 0.080756 0.028743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.614253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.4466082008 200 464 200 61 61 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1NNC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s5;s2s6s11;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.426907 0.000000 3.229883 4.725672 0.000000 4.730664 3.294727 3.418244 0.000000 2.531171 3.366313 1.360099 2.587538 0.000000 3.369213 2.551754 2.597924 1.361458 1.424916 0.000000 4.693687 5.730433 1.472614 3.545866 2.515733 3.274844 0.000000 5.675372 3.284759 4.868850 1.481266 3.896630 2.497758 5.008899 0.000000 5.431962 6.163912 2.532288 3.798100 3.281116 3.766766 1.549257 5.118693 0.000000 6.661965 4.265199 5.717618 2.519234 4.860966 3.562555 5.670638 1.544635 5.350644 0.000000 1.255430 2.619639 2.586772 3.477232 1.498666 2.116050 3.945258 4.443752 4.644134 5.457120 0.000000 2.625863 1.256420 3.469756 2.619898 2.111139 1.509949 4.516712 3.171182 5.034793 4.234295 1.547031 0.000000 6.940124 7.443788 3.894730 4.662961 4.681994 4.977448 2.570182 5.831027 1.545877 5.874708 6.110582 6.367058 0.000000 7.831398 4.976483 7.193367 3.885010 6.247623 4.877751 7.186699 2.560095 6.887061 1.546296 6.663300 5.279097 7.330272 0.000000 7.892931 8.201981 5.101766 5.500811 5.744519 5.907677 3.950409 6.465409 2.570202 6.139562 7.071234 7.222892 1.543901 7.500019 0.000000 8.962365 6.232402 8.218272 5.090175 7.365347 6.079051 8.094194 3.942687 7.528846 2.571788 7.823730 6.515653 7.813813 1.543499 7.679702 0.000000 5.226503 6.676708 2.095779 4.601839 3.364368 4.287236 1.105637 6.061563 2.183046 6.747920 4.674389 5.440006 2.813343 8.256435 4.246632 9.153674 0.000000 5.139561 5.643247 2.114887 3.078959 2.764153 3.128180 1.109224 4.471367 2.191453 5.241632 4.234172 4.509226 2.791725 6.692533 4.238312 7.682277 1.771034 0.000000 6.388559 4.000029 5.426529 2.121772 4.554055 3.219164 5.434499 1.109131 5.691151 2.182066 5.164998 3.930597 6.223560 2.775092 6.947420 4.217791 6.410615 4.701631 0.000000 5.271225 2.397848 5.135256 2.094729 3.960812 2.554208 5.562925 1.103700 5.774011 2.188062 4.119924 2.649415 6.669411 2.826921 7.319649 4.261894 6.613376 5.129154 1.786143 0.000000 5.375507 6.551840 2.781888 4.616613 3.629660 4.349309 2.178861 5.931064 1.107684 6.103685 4.794618 5.410668 2.185017 7.636872 2.805631 8.202297 2.519706 3.099284 6.608099 6.473569 0.000000 5.244951 5.447584 2.772971 3.075731 3.042424 3.173384 2.185732 4.268431 1.109145 4.351749 4.320127 4.426899 2.186907 5.885306 2.806436 6.492392 3.097382 2.563843 4.957718 4.914759 1.773424 0.000000 7.203812 5.166845 5.754497 2.759553 5.130643 3.970090 5.422288 2.187815 4.956365 1.111214 5.978796 4.932377 5.208126 2.180840 5.383560 2.796115 6.446325 4.937650 2.552450 3.104462 5.786136 4.020077 0.000000 6.272556 4.054308 5.540564 2.771289 4.662434 3.491039 5.615831 2.175404 5.129000 1.107444 5.141282 4.008644 5.807449 2.186144 5.934220 2.815819 6.712557 5.400970 3.092475 2.515279 5.714089 4.048637 1.782101 0.000000 2.996387 5.229138 1.022630 4.385098 2.026022 3.421402 2.158630 5.806356 3.138940 6.657920 2.769178 3.992501 4.489569 8.123412 5.653026 9.135451 2.344082 2.957037 6.386998 5.974113 3.061333 3.529116 6.733127 6.403527 0.000000 5.313100 4.294274 3.335691 1.022246 2.905118 2.070238 3.033006 2.149513 3.188188 2.842870 4.095738 3.509778 3.812268 4.268449 4.705944 5.324755 4.051599 2.426114 2.516682 3.005893 4.149320 2.577014 2.664773 3.173919 4.355669 0.000000 7.325372 8.200449 4.176556 5.502904 5.193604 5.696060 2.793848 6.749761 2.180806 6.913852 6.615284 7.058248 1.109058 8.374312 2.180766 8.900007 2.581381 3.099256 7.079859 7.564681 2.539133 3.099817 6.256538 6.872709 4.592841 4.652419 0.000000 7.234750 7.352392 4.173818 4.295173 4.805372 4.861301 2.800783 5.350002 2.184616 5.432145 6.284272 6.339794 1.110192 6.816840 2.181508 7.356050 3.148067 2.563321 5.571713 6.285405 3.101055 2.546506 4.673052 5.568915 4.920434 3.328202 1.774414 0.000000 8.347878 5.469842 7.559850 4.153910 6.658421 5.267027 7.465271 2.779901 7.299766 2.181200 7.149312 5.755940 7.622448 1.109360 7.898203 2.181605 8.490486 6.823627 2.532798 3.152770 8.151872 6.382310 2.537762 3.098761 8.526050 4.443736 8.617449 6.967971 0.000000 7.576330 4.456809 7.408827 4.172841 6.317983 4.930430 7.613566 2.783946 7.418965 2.177055 6.482170 5.006310 8.041141 1.108202 8.275506 2.181300 8.701019 7.173464 3.091255 2.597013 8.101331 6.400161 3.093131 2.530217 8.279376 4.773109 9.073186 7.595463 1.775534 0.000000 7.904002 8.542887 5.274473 6.131571 5.996663 6.338367 4.274370 7.159265 2.836783 6.833639 7.219633 7.536035 2.197373 8.218671 1.105740 8.359429 4.461307 4.803664 7.746509 7.920450 2.620329 3.168460 6.177653 6.477194 5.655225 5.435980 2.544488 3.107507 8.714362 8.921442 0.000000 8.929783 9.156649 6.032141 6.293391 6.714170 6.825080 4.765953 7.176596 3.533356 6.788907 8.086050 8.194185 2.201540 8.059307 1.104973 8.146399 4.936153 4.916677 7.542392 8.103486 3.821871 3.822080 5.916451 6.689426 6.589259 5.420706 2.526677 2.523993 8.365459 8.919383 1.786245 0.000000 7.813743 7.721413 5.268886 5.065204 5.657128 5.590851 4.277533 5.845939 2.836175 5.314820 6.910164 6.857902 2.199192 6.609904 1.106059 6.676101 4.813497 4.474828 6.386689 6.696985 3.165606 2.619746 4.552128 5.056543 5.922324 4.347382 3.108084 2.551063 7.074066 7.398723 1.784968 1.786928 0.000000 9.412608 6.912627 8.289954 5.255160 7.589978 6.368309 7.969015 4.271738 7.302621 2.842941 8.236954 7.026939 7.372822 2.199644 7.135960 1.106483 8.980190 7.522950 4.449814 4.827890 8.017818 6.324209 2.613350 3.186700 9.236498 5.275752 8.445783 6.859783 2.547709 3.108778 7.878767 7.478093 6.132843 0.000000 9.817779 6.893436 9.231322 6.020848 8.324386 6.995587 9.141201 4.755524 8.620662 3.534259 8.697471 7.318255 8.890577 2.200615 8.750398 1.105100 10.201691 8.688726 4.895242 4.950251 9.302749 7.587581 3.813557 3.827990 10.147839 6.302391 9.970521 8.394655 2.527673 2.525397 9.440593 9.176792 7.742453 1.786692 0.000000 8.727511 6.134243 8.147479 5.266509 7.287272 6.087278 8.104845 4.271217 7.418324 2.836257 7.657604 6.419881 7.803590 2.197426 7.550183 1.106014 9.176626 7.839669 4.789211 4.479661 7.961866 6.338101 3.155119 2.629203 9.003718 5.553949 8.909194 7.496384 3.107733 2.546941 8.104771 8.093163 6.503170 1.786729 1.786046 0.000000 C12H20N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1NNC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s5;s2s6s11;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4151244 0.3252948 0.1946776 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= 9316 NPrTT= 46756 LenC2= 8254 LenP2D= 26301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -727.826393152818 -727.914961669834 -0.088568517016 -728.007628208949 -0.092666539116 -727.350261467337 0.657366741612 -728.219685666124 -0.869424198786 -728.245969087240 -0.026283421116 -728.251387430494 -0.005418343254 -728.251826587280 -0.000439156786 -728.251840522463 -0.000013935183 -728.251853205357 -0.000012682894 -728.251890441228 -0.000037235871 -728.251890418398 0.000000022830 -728.251890561282 -0.000000142885 -728.251890633201 -0.000000071918 -728.251890665674 -0.000000032473 -728.251890668329 -0.000000002655 -728.251890668375 -0.000000000046 -728.251890668382 -0.000000000007 -728.251890668 18 7.246703970439e+02 -3.835115124037e+03 1.312746228124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085778. 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= 20100 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= 8.48D-15 1.00D-09 XBig12= 4.94D+02 1.59D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 3.70D+02 4.00D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 6.26D-01 8.69D-02. 108 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 3.15D-04 1.65D-03. 54 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 3.91D-08 1.66D-05. 6 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 5.11D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 9.73D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.872 2.989 181.282 4.532 16.759 108.715 396.512 -1.425 346.174 21.317 74.173 194.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2054.300S 2018-04-10T17:21:21.000+02:00 -18.74006 -18.73853 -14.04796 -14.04788 -9.97475 -9.97202 -9.96791 -9.96469 -9.96259 -9.94079 -9.91761 -9.91652 -9.90523 -9.90116 -9.89988 -9.88850 -0.94012 -0.92595 -0.89100 -0.87320 -0.78481 -0.73974 -0.72632 -0.67879 -0.66507 -0.60801 -0.59407 -0.56904 -0.56087 -0.54415 -0.53017 -0.48769 -0.47754 -0.44385 -0.44214 -0.43472 -0.42588 -0.41571 -0.40171 -0.39180 -0.38538 -0.38359 -0.37410 -0.36414 -0.35068 -0.34758 -0.34556 -0.33499 -0.33053 -0.32659 -0.31461 -0.31399 -0.30476 -0.30183 -0.30033 -0.29266 -0.29018 -0.26424 -0.22748 -0.17537 -0.17370 -0.05875 -0.05561 0.00923 0.04070 0.06757 0.07296 0.07619 0.08189 0.09799 0.10032 0.10266 0.11921 0.12207 0.12311 0.12953 0.13651 0.14025 0.14441 0.14877 0.15262 0.15790 0.16073 0.16729 0.16952 0.17181 0.17969 0.18074 0.19292 0.19740 0.20206 0.20730 0.21310 0.21429 0.21971 0.22713 0.23382 0.24887 0.25522 0.25650 0.26248 0.26937 0.27343 0.28419 0.28912 0.29821 0.30669 0.30909 0.31592 0.31999 0.33064 0.33279 0.34164 0.34465 0.36931 0.37180 0.37954 0.39868 0.40299 0.40593 0.41234 0.42202 0.43133 0.43657 0.45488 0.46622 0.46881 0.48018 0.48395 0.48975 0.50219 0.52731 0.54091 0.58854 0.62391 0.64462 0.65739 0.66536 0.68942 0.71921 0.75731 0.77415 0.78366 0.80344 0.81065 0.84325 0.85834 0.86579 0.87361 0.88404 0.90755 0.91797 0.93216 0.93685 0.95626 0.96814 0.97663 0.99420 0.99803 1.01647 1.03472 1.04262 1.06434 1.07067 1.07531 1.08190 1.09585 1.10390 1.11815 1.13150 1.14471 1.16422 1.18110 1.20702 1.21592 1.22971 1.25474 1.30111 1.36929 1.39793 1.46872 1.52424 1.68439 1.71417 22.30057 22.47818 22.49128 22.50970 22.54086 22.56624 22.58543 22.61786 22.63570 22.64023 22.65439 22.73471 31.48439 31.50356 41.55592 41.56254 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 N 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 H -0.196854 -0.207563 -0.301613 -0.325805 0.095877 0.128107 -0.416689 -0.391976 -0.346917 -0.341179 -0.058474 -0.012840 -0.336338 -0.339272 -0.685355 -0.691525 0.230188 0.203712 0.212533 0.274248 0.212023 0.208637 0.172845 0.217293 0.322713 0.290757 0.199803 0.187022 0.191535 0.212410 0.216100 0.221689 0.211704 0.206223 0.221137 0.215846 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 N N C C C C C C C C C C C C -0.196854 -0.207563 0.021100 -0.035048 0.095877 0.128107 0.017212 0.094806 0.073743 0.048958 -0.058474 -0.012840 0.050488 0.064673 -0.035863 -0.048320 0.00000 -6.06235739e-01 3.65819929e+00 1.13030467e+00 1.95872040e+02 2.98939288e+00 1.81282303e+02 4.53208761e+00 1.67590973e+01 1.08714546e+02 -6.8322 -4.2988 0.0005 0.0007 0.0007 6.2116 10.2302 16.5418 35.5681 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 8.9477 15.8553 35.5555 47.9306 56.8640 78.3169 92.5671 106.1720 109.6417 133.5789 168.4086 180.7019 198.5877 220.8817 227.2629 240.1328 253.6376 285.3962 311.5191 392.7599 395.7449 441.3097 484.3740 510.7013 520.0264 548.6692 574.8681 599.4361 646.8816 734.3605 738.9666 758.6517 774.8568 793.5568 808.5560 896.9961 899.6060 915.9379 922.1393 951.5258 964.9030 1004.4184 1023.7824 1052.3048 1069.5141 1073.3428 1094.0460 1111.2780 1115.3894 1119.6470 1174.9171 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