Gaussian 09 GINC-KIMIK2073 CBGUSER 000266210 EM64L-G09RevD.01 4-Mar-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 252.14209999999986 0 1 AuxInfo=1/0/N:11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,4.3,7.3,10.3,11.3,13.2,14.2,19.1/rA:33OOOO1NN2NN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s7s8;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21710.inp" -scrdir="/scratch/" chk=000266210.chk nprocshared=4 mem=3GB #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 000266210 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 17 19 12 28 13 29 14 31 18 9 15 16 16 17 15 19 32 18 19 11 12 20 11 13 14 21 22 23 13 24 25 26 27 17 30 18 33 1.4312 0.9814 1.4376 1.0033 1.4469 0.9775 1.2013 1.472 1.4009 1.4418 1.3345 1.3966 1.3939 1.4301 1.037 1.4592 1.2966 1.5465 1.5544 1.1279 1.5403 1.5505 1.5339 1.1194 1.1076 1.1064 1.5479 1.1118 1.1107 1.1061 1.1034 1.4206 1.0789 1.4715 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 15 16 15 15 19 18 5 5 5 11 11 12 11 11 11 13 13 14 9 9 9 10 10 22 1 1 1 9 9 13 2 2 2 10 10 12 3 3 3 10 10 26 5 5 7 5 5 6 6 6 15 4 4 8 7 7 8 1 2 3 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 29 31 15 16 16 17 19 32 32 19 11 12 20 12 20 20 13 14 21 14 21 21 10 22 23 22 23 23 9 13 24 13 24 24 10 12 25 12 25 25 10 26 27 26 27 27 7 17 17 6 30 30 15 18 18 8 17 17 8 33 33 110.6802 109.6275 110.5385 128.3009 126.151 105.3052 106.7075 114.8498 121.5782 122.8529 124.491 111.6517 111.466 107.9323 107.6606 110.1963 107.8759 107.5571 111.1717 109.4073 113.0396 107.325 108.2317 108.4244 111.0972 109.9441 111.9765 110.4784 104.8986 104.1811 108.9794 110.2852 107.5138 113.8609 111.6634 112.8034 104.1014 108.1554 107.8918 111.5458 112.1581 105.0386 107.7061 109.6007 112.6646 111.7132 109.9038 130.5798 106.7698 122.6498 111.5129 121.5563 126.9264 109.7029 129.1015 121.1934 119.3378 128.5301 112.1321 124.6314 114.0244 121.3341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 28 28 28 29 29 29 31 31 31 15 15 15 16 16 16 9 9 16 16 9 9 15 15 17 17 16 16 19 19 32 32 15 15 32 32 19 19 18 18 5 5 5 12 12 12 20 20 20 5 5 5 11 11 11 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 1 1 1 9 9 9 24 24 24 5 5 7 7 6 6 15 15 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 17 17 15 15 15 15 19 19 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 9 13 24 10 12 25 10 26 27 11 12 20 11 12 20 7 17 7 17 6 30 6 30 5 30 15 18 5 17 5 17 8 33 8 33 4 17 7 33 10 22 23 10 22 23 10 22 23 1 13 24 1 13 24 1 13 24 9 22 23 9 22 23 9 22 23 2 12 25 2 12 25 2 12 25 3 26 27 3 26 27 3 26 27 2 10 25 2 10 25 2 10 25 6 18 6 18 4 8 4 8 155.7201 -89.7514 33.1577 63.323 -179.9821 -60.5341 -163.0814 76.6126 -42.928 64.742 -55.7113 -174.001 -108.7468 130.7998 12.5101 5.3884 -174.909 179.9411 -0.3563 175.1571 -5.5546 0.4509 179.7392 -0.3474 -179.5888 0.111 179.5649 177.6531 -2.0087 7.1073 -172.5545 2.8282 -178.3209 173.2393 -7.9098 -179.9819 0.0852 -1.9246 179.3041 -123.0866 0.3702 116.0386 -0.4307 123.0261 -121.3055 116.9797 -119.5635 -3.8951 -127.2576 117.1799 -7.0735 109.9723 -5.5902 -129.8437 -8.9341 -124.4966 111.25 6.2761 -116.6502 126.8198 130.5218 7.5955 -108.9346 -109.9952 127.0785 10.5485 104.674 -9.7483 -133.3606 -18.433 -132.8552 103.5325 -137.695 107.8828 -15.7295 -168.4366 -51.4702 72.8208 -47.3557 69.6107 -166.0983 71.3817 -171.6519 -47.3609 137.0599 -102.8727 20.3676 -110.5944 9.4731 132.7134 14.9801 135.0476 -101.7121 0.1678 -179.3368 179.8996 0.395 1.3229 -178.7518 -179.2781 0.6471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9258 LenP2D= 30746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.55D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00354 0.00382 0.00483 0.00715 0.01047 0.01135 0.01174 0.01459 0.01571 0.01634 0.01664 0.01850 0.02019 0.02622 0.02953 0.03008 0.03978 0.04314 0.04459 0.04652 0.04927 0.05113 0.05177 0.05381 0.05719 0.05796 0.06080 0.06149 0.06491 0.06786 0.06900 0.06935 0.07517 0.08010 0.08615 0.11054 0.11745 0.12862 0.13763 0.14759 0.15628 0.15895 0.16148 0.16581 0.17715 0.18261 0.19984 0.20134 0.21479 0.22472 0.23059 0.24580 0.25020 0.25110 0.25418 0.25953 0.26365 0.27770 0.28122 0.28470 0.31176 0.31523 0.31841 0.32394 0.32669 0.32834 0.32998 0.33027 0.33351 0.33482 0.34143 0.34372 0.35380 0.35946 0.36227 0.36830 0.39567 0.40133 0.40766 0.42328 0.42635 0.43224 0.45882 0.47386 0.50414 0.51029 0.52056 0.55948 0.63060 0.76447 0.90205 0.96178 RFO step: Lambda=-3.33653441D-07. 1 2 3 0.00108635 0.00000154 0.00000000 0.00000166 0.00000069 0.00000069 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.77889 1.87106 2.79505 1.91405 2.80946 1.86357 2.37845 2.77905 2.63227 2.67909 2.52602 2.66623 2.61099 2.64657 1.98762 2.75946 2.48965 2.95394 2.96312 2.08608 2.93162 2.93626 2.89723 2.09635 2.08584 2.08383 2.92580 2.09133 2.09187 2.09278 2.09564 2.66730 2.05651 2.78264 2.07362 1.91630 1.86022 1.95082 2.24505 2.20226 1.83460 1.83607 2.00664 2.13059 2.14579 2.12453 1.99359 1.99592 1.85595 1.85381 1.91698 1.84159 1.79048 2.02845 1.89658 2.01478 1.86004 1.86513 1.81215 1.93102 1.94517 1.92643 1.96626 1.88312 1.84153 1.93421 1.94272 1.84051 1.96610 1.93447 1.93781 1.86950 1.91014 1.79919 1.98269 1.95951 1.88430 1.91369 1.90817 1.92613 1.92698 1.90443 2.25862 1.87329 2.15110 1.97064 2.11605 2.19647 1.91016 2.27223 2.10078 2.10354 2.19991 1.97973 2.20351 1.99735 2.08233 2.92236 -1.37698 0.78441 0.62309 2.57524 -1.57945 3.09268 0.99358 -1.09358 1.19392 -0.94711 -2.97206 -1.88537 2.25678 0.23183 0.06998 -3.09213 -3.12370 -0.00262 3.09313 -0.05452 0.00194 3.13747 -0.00040 -3.13561 -0.00130 3.13630 3.12194 0.00376 -0.00010 -3.11828 0.00612 -3.13490 3.12797 -0.01305 3.13882 -0.00303 -0.00626 3.13473 -2.56672 -0.49995 1.59533 -0.35012 1.71665 -2.47125 1.63333 -2.58308 -0.48780 -2.13413 2.10086 -0.01123 1.93386 -0.11434 -2.22644 -0.10087 -2.14907 2.02202 0.68062 -1.38931 2.78760 2.89565 0.82572 -1.28055 -1.28420 2.92906 0.82278 1.24105 -0.75554 -2.88042 -0.98271 -2.97930 1.17900 -3.05042 1.23618 -0.88871 -1.17544 0.91583 3.02269 0.92275 3.01402 -1.16231 2.98763 -1.20428 0.90258 2.78720 -1.45052 0.68995 -1.51149 0.53398 2.67444 0.62111 2.66657 -1.47615 0.00252 -3.13555 3.12516 -0.01291 0.01602 -3.12530 -3.12993 0.01194 -0.00008 0.00001 0.00009 0.00007 -0.00008 -0.00002 0.00003 0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00006 0.00002 0.00003 0.00002 0.00000 0.00009 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00020 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00008 -0.00005 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00006 -0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00005 0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00020 0.00000 -0.00003 -0.00002 -0.00012 -0.00006 -0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00002 0.00007 -0.00004 0.00010 0.00005 -0.00001 0.00006 -0.00001 -0.00003 -0.00017 -0.00007 -0.00038 0.00008 0.00001 0.00001 0.00008 0.00000 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00012 0.00018 0.00029 -0.00011 0.00005 0.00006 -0.00003 -0.00005 0.00009 -0.00006 0.00003 -0.00012 -0.00007 0.00008 0.00005 -0.00004 0.00012 -0.00019 0.00052 -0.00008 -0.00013 0.00011 -0.00024 -0.00016 0.00004 -0.00002 0.00030 -0.00008 -0.00007 0.00020 0.00016 0.00003 -0.00022 -0.00021 0.00002 -0.00014 -0.00017 0.00021 0.00008 -0.00007 0.00007 0.00003 0.00004 -0.00004 -0.00001 -0.00007 0.00004 0.00001 -0.00007 0.00006 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 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0.00003 0.00001 0.00098 -0.00038 -0.00034 0.00013 -0.00045 -0.00030 -0.00001 -0.00013 0.00038 0.00012 -0.00006 0.00014 0.00037 0.00013 -0.00029 -0.00017 -0.00018 -0.00009 -0.00021 0.00004 0.00002 -0.00021 0.00045 -0.00008 0.00008 0.00017 0.00027 -0.00026 -0.00017 -0.00006 0.00005 0.00002 0.00007 0.00009 -0.00016 -0.00002 0.00008 -0.00006 -0.00005 -0.00007 0.00011 0.00001 0.00011 -0.00012 -0.00071 -0.00080 -0.00067 0.00081 0.00068 0.00112 0.00381 0.00349 0.00354 -0.00011 -0.00042 -0.00052 -0.00097 -0.00128 -0.00138 -0.00068 -0.00034 0.00005 0.00038 0.00005 0.00067 -0.00064 -0.00002 0.00061 -0.00005 -0.00035 -0.00013 0.00030 -0.00009 0.00080 0.00042 -0.00008 0.00033 -0.00060 -0.00018 -0.00017 -0.00023 0.00025 -0.00019 -0.00056 -0.00030 -0.00046 -0.00027 0.00000 -0.00017 -0.00029 -0.00003 -0.00019 0.00059 0.00023 0.00074 0.00041 0.00005 0.00056 0.00065 0.00030 0.00081 0.00039 0.00040 0.00012 0.00060 0.00060 0.00032 0.00039 0.00039 0.00011 -0.00080 -0.00053 -0.00098 -0.00184 -0.00157 -0.00202 -0.00117 -0.00090 -0.00134 0.00155 0.00176 0.00155 0.00210 0.00230 0.00209 0.00174 0.00194 0.00174 0.00019 0.00001 0.00001 0.00037 0.00019 0.00019 -0.00011 -0.00029 -0.00029 -0.00004 -0.00023 0.00027 0.00008 -0.00022 -0.00016 0.00001 0.00007 2.77832 1.87103 2.79522 1.91410 2.80930 1.86354 2.37851 2.77913 2.63232 2.67898 2.52609 2.66631 2.61098 2.64649 1.98770 2.75942 2.48980 2.95418 2.96330 2.08614 2.93144 2.93624 2.89676 2.09648 2.08579 2.08386 2.92577 2.09137 2.09191 2.09279 2.09572 2.66726 2.05648 2.78260 2.07362 1.91664 1.86080 1.95094 2.24491 2.20247 1.83457 1.83602 2.00666 2.13039 2.14595 2.12442 1.99355 1.99608 1.85592 1.85396 1.91669 1.84161 1.79049 2.02943 1.89621 2.01444 1.86016 1.86468 1.81185 1.93101 1.94504 1.92681 1.96638 1.88307 1.84167 1.93459 1.94285 1.84023 1.96593 1.93429 1.93773 1.86928 1.91018 1.79921 1.98248 1.95996 1.88421 1.91377 1.90834 1.92640 1.92672 1.90426 2.25855 1.87334 2.15112 1.97071 2.11614 2.19631 1.91014 2.27231 2.10073 2.10350 2.19984 1.97985 2.20352 1.99746 2.08221 2.92165 -1.37777 0.78374 0.62390 2.57592 -1.57833 3.09649 0.99707 -1.09004 1.19380 -0.94754 -2.97258 -1.88634 2.25550 0.23045 0.06930 -3.09247 -3.12365 -0.00223 3.09317 -0.05385 0.00129 3.13746 0.00021 -3.13565 -0.00165 3.13617 3.12224 0.00367 0.00070 -3.11786 0.00603 -3.13457 3.12737 -0.01323 3.13865 -0.00326 -0.00601 3.13455 -2.56729 -0.50025 1.59487 -0.35039 1.71664 -2.47142 1.63304 -2.58311 -0.48799 -2.13354 2.10109 -0.01049 1.93427 -0.11429 -2.22587 -0.10021 -2.14877 2.02283 0.68101 -1.38891 2.78772 2.89625 0.82632 -1.28023 -1.28381 2.92945 0.82289 1.24025 -0.75607 -2.88140 -0.98455 -2.98087 1.17698 -3.05159 1.23528 -0.89006 -1.17388 0.91758 3.02424 0.92485 3.01632 -1.16021 2.98938 -1.20234 0.90431 2.78739 -1.45051 0.68996 -1.51112 0.53417 2.67464 0.62099 2.66628 -1.47644 0.00248 -3.13578 3.12543 -0.01282 0.01580 -3.12546 -3.12992 0.01201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000027 0.006632 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.484899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 17 19 12 28 13 29 14 31 18 9 15 16 16 17 15 19 32 18 19 11 12 20 11 13 14 21 22 23 13 24 25 26 27 17 30 18 33 1.4705 0.9901 1.4791 1.0129 1.4867 0.9862 1.2586 1.4706 1.3929 1.4177 1.3367 1.4109 1.3817 1.4005 1.0518 1.4602 1.3175 1.5632 1.568 1.1039 1.5513 1.5538 1.5331 1.1093 1.1038 1.1027 1.5483 1.1067 1.107 1.1075 1.109 1.4115 1.0883 1.4725 1.0973 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 9 9 15 16 15 15 19 18 5 5 5 11 11 12 11 11 11 13 13 14 9 9 9 10 10 22 1 1 1 9 9 13 2 2 2 10 10 12 3 3 3 10 10 26 5 5 7 5 5 6 6 6 15 4 4 8 7 7 8 1 2 3 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 29 31 15 16 16 17 19 32 32 19 11 12 20 12 20 20 13 14 21 14 21 21 10 22 23 22 23 23 9 13 24 13 24 24 10 12 25 12 25 25 10 26 27 26 27 27 7 17 17 6 30 30 15 18 18 8 17 17 8 33 33 109.7959 106.5828 111.7739 128.6321 126.1802 105.1151 105.1992 114.9717 122.0736 122.9446 121.7265 114.2242 114.3579 106.3381 106.2155 109.8348 105.5152 102.5871 116.2218 108.6662 115.4386 106.5722 106.8639 103.8288 110.6393 111.4498 110.3763 112.6582 107.895 105.5121 110.8221 111.3096 105.4536 112.649 110.8372 111.0286 107.1143 109.4429 103.0858 113.5998 112.2718 107.9622 109.6462 109.3301 110.359 110.408 109.1159 129.4091 107.3315 123.2487 112.9096 121.2407 125.8486 109.4444 130.1892 120.3661 120.5241 126.0454 113.4304 126.2518 114.4396 119.3086 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 28 28 28 29 29 29 31 31 31 15 15 15 16 16 16 9 9 16 16 9 9 15 15 17 17 16 16 19 19 32 32 15 15 32 32 19 19 18 18 5 5 5 12 12 12 20 20 20 5 5 5 11 11 11 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 1 1 1 9 9 9 24 24 24 5 5 7 7 6 6 15 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 17 17 15 15 15 15 19 19 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 9 13 24 10 12 25 10 26 27 11 12 20 11 12 20 7 17 7 17 6 30 6 30 5 30 15 18 5 17 5 17 8 33 8 33 4 17 7 33 10 22 23 10 22 23 10 22 23 1 13 24 1 13 24 1 13 24 9 22 23 9 22 23 9 22 23 2 12 25 2 12 25 2 12 25 3 26 27 3 26 27 3 26 27 2 10 25 2 10 25 2 10 25 6 18 6 18 4 8 4 167.4388 -78.8949 44.9431 35.7003 147.5502 -90.4961 177.1973 56.9279 -62.6577 68.4064 -54.2656 -170.2868 -108.024 129.304 13.2828 4.0093 -177.1659 -178.9746 -0.1498 177.2232 -3.1237 0.1109 179.764 -0.023 -179.6571 -0.0747 179.697 178.8739 0.2154 -0.0059 -178.6644 0.3504 -179.6166 179.2193 -0.7478 179.8411 -0.1736 -0.3587 179.6069 -147.0625 -28.6453 91.4058 -20.0606 98.3566 -141.5924 93.583 -147.9998 -27.9488 -122.2764 120.3705 -0.6437 110.8019 -6.5512 -127.5654 -5.7793 -123.1324 115.8535 38.9968 -79.6016 159.7178 165.9088 47.3104 -73.3702 -73.5791 167.8226 47.1419 71.107 -43.289 -165.0361 -56.3051 -170.7012 67.5517 -174.7763 70.8277 -50.9194 -67.3476 52.4732 173.1874 52.8698 172.6905 -66.5952 171.1789 -69.0004 51.7139 159.695 -83.1086 39.5311 -86.6018 30.5946 153.2343 35.5868 152.7832 -84.577 0.1442 -179.6537 179.0585 -0.7394 0.9177 -179.0667 -179.3318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14209999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85950 0.94110 0.91142 1.29974 1.12032 1.04461 0.48764 0.38712 0.25972 1.13223 0.85960 0.93117 0.91533 1.17667 1.00092 1.29954 0.41572 0.24127 0.51275 1.13226 0.85961 0.93565 0.90662 1.21576 1.09243 1.15964 0.42887 0.31363 0.44051 1.13245 0.85921 0.97606 0.83001 1.08128 1.31439 1.01352 0.19235 0.42118 0.34110 1.15924 0.83093 0.82790 0.72650 0.97865 0.96559 1.12615 0.11258 0.08110 0.40295 1.15982 0.83025 0.89166 0.76735 1.10286 0.93061 0.87236 0.18525 0.01708 0.27454 1.15915 0.83106 0.82490 0.75817 1.03010 0.96100 1.12396 0.20919 0.08476 0.42503 1.15974 0.83036 0.88809 0.71101 0.99572 1.08128 0.86082 -0.02802 0.24438 0.26710 1.17437 0.81402 0.73492 0.60057 0.76303 0.94862 0.87968 -0.01258 0.16941 0.03021 1.17431 0.81407 0.72741 0.54442 0.90966 0.86882 0.85394 0.11477 0.03565 0.03688 1.17426 0.81417 0.72244 0.64981 0.88293 0.90442 0.89111 0.14830 0.20575 0.15810 1.17443 0.81399 0.74583 0.59038 0.88181 0.78215 0.89304 0.09464 0.02802 0.17251 1.17447 0.81397 0.74747 0.56577 0.91079 0.74938 0.88617 0.16060 0.03093 0.10999 1.17442 0.81416 0.74673 0.63430 0.86335 0.85400 0.87047 0.18817 0.11720 0.16534 1.17426 0.81415 0.75974 0.22698 0.91847 0.80750 0.86654 -0.00475 -0.05893 0.19212 1.17442 0.81421 0.77837 0.42735 0.79719 0.92973 0.84058 0.11562 0.13695 0.22515 1.17426 0.81400 0.75314 0.43716 0.88462 0.86949 0.86852 0.06519 0.04731 0.24250 1.17445 0.81400 0.79031 0.24170 0.88700 0.87294 0.77075 0.07274 0.18095 0.16099 1.17448 0.81427 0.78096 0.43483 0.87751 0.88470 0.79147 0.16159 0.13319 0.19581 0.50070 0.22572 0.51092 0.22689 0.51080 0.24045 0.51397 0.22853 0.51132 0.21456 0.51504 0.21858 0.51639 0.26046 0.51791 0.24900 0.48951 0.15540 0.45862 0.14997 0.51470 0.21248 0.48856 0.14015 0.46462 0.16490 0.51095 0.25812 14.1824 -0.2060 -0.1878 14.1852 -144.8654 -104.8644 -102.0679 18.1634 10.1953 4.0895 -27.5995 12.4015 15.1980 18.1634 10.1953 4.0895 200.4920 -7.7688 -35.7561 51.0019 -9.5407 -15.9639 17.0332 -18.6976 2.0295 15.7578 -4861.1127 -1489.3340 -549.9390 420.3574 297.7323 348.2227 -40.5222 89.8940 50.9354 -977.8543 -716.8167 -325.1526 60.7481 78.1683 12.2182 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 0 252.14209999999986 AuxInfo=1/0/N:11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,4.3,7.3,10.3,11.3,13.2,14.2,19.1/rA:33OOOO1NN2NN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s7s8;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716606 0.000000 5.277804 2.581408 0.000000 7.891600 6.910321 8.308239 0.000000 3.524731 3.709652 5.081553 4.694847 0.000000 5.533690 5.751788 7.065306 3.124219 2.296111 0.000000 4.738329 2.743477 4.485280 4.172763 2.508578 3.625209 0.000000 6.917122 5.054325 6.561482 2.362917 4.146707 3.824626 2.424729 0.000000 2.419598 3.129775 4.299694 6.130572 1.470610 3.703986 3.190201 5.298899 0.000000 3.090383 2.500265 2.442674 7.998145 3.727871 5.967646 4.286079 6.655262 2.451407 0.000000 3.394231 2.951914 3.096390 6.794049 2.548055 4.622571 3.591351 5.760640 1.563158 1.551346 0.000000 1.470526 2.435696 4.252630 6.799955 2.554105 4.742671 3.324768 5.605665 1.568014 2.429156 2.504206 0.000000 2.485603 1.479079 2.940035 7.586654 3.568808 5.832502 3.618680 6.037432 2.479833 1.553804 2.423135 1.548269 0.000000 4.536339 3.037539 1.486701 8.883572 4.993832 7.133657 5.094594 7.361401 3.875245 1.533146 2.618974 3.857528 2.609859 0.000000 4.446307 3.557840 5.118197 3.682740 1.392935 2.304084 1.381677 2.769415 2.580841 4.373331 3.311262 3.214150 3.959606 5.421939 0.000000 4.406714 5.126732 6.361908 4.364458 1.417713 1.336710 3.592077 4.567843 2.575685 4.928555 3.612073 3.761411 4.916327 6.197829 2.231606 0.000000 5.556336 4.945349 6.398381 2.435882 2.259187 1.410908 2.457598 2.451651 3.699794 5.692305 4.476351 4.479509 5.355539 6.729113 1.411475 2.183201 0.000000 6.799524 5.651798 7.113292 1.258624 3.656506 2.615400 2.915712 1.460241 5.035055 6.805814 5.674608 5.632023 6.350282 7.689037 2.502381 3.630988 1.472509 0.000000 6.054761 3.796626 5.401410 3.557821 3.696771 4.138850 1.400507 1.317468 4.565591 5.598854 4.911282 4.665378 4.889453 6.241545 2.346123 4.508032 2.748258 2.427213 0.000000 2.287421 4.119145 5.124910 6.708093 2.072354 3.934329 4.211632 6.172817 1.103906 2.978642 2.198427 2.145532 3.205158 4.439614 3.406628 2.631790 4.289990 5.717957 5.554861 0.000000 2.789947 3.424141 3.383265 8.740123 4.213444 6.432112 5.181579 7.551506 2.775794 1.109342 2.176907 2.698770 2.151332 2.137280 5.094880 5.256873 6.356396 7.579426 6.540855 2.894781 0.000000 4.241258 2.771897 2.733010 6.224456 2.639186 4.482475 3.018911 5.048522 2.208649 2.194863 1.103778 3.081961 2.824214 2.803685 2.948381 3.741066 4.085667 5.096766 4.197488 3.062428 3.090078 0.000000 3.992859 4.031673 3.717321 7.252263 3.086004 4.865727 4.501773 6.489233 2.218135 2.222766 1.102716 3.394505 3.404151 3.027786 4.014092 3.796497 4.974428 6.231659 5.770165 2.393512 2.473799 1.783903 0.000000 2.137760 2.518140 4.801816 6.232074 2.620157 4.531035 2.855433 4.959433 2.240509 3.377221 3.327695 1.106683 2.200199 4.685062 2.889907 3.792103 4.082495 5.073698 4.049060 2.892003 3.773504 3.643457 4.279518 0.000000 2.639965 2.122041 3.429016 8.531805 4.567841 6.816474 4.525566 6.902228 3.433549 2.239841 3.426564 2.218478 1.106969 2.987490 4.954533 5.879911 6.340531 7.293723 5.711581 3.983008 2.480199 3.886730 4.311131 2.737779 0.000000 5.187430 4.005351 2.131628 9.228204 5.360764 7.365607 5.722284 7.881292 4.283163 2.181370 2.834557 4.595136 3.552961 1.107451 5.887535 6.410856 7.091035 8.091564 6.857414 4.705192 2.536488 3.017704 2.834777 5.494879 4.003634 0.000000 4.759814 3.487835 2.128743 9.819339 5.850177 8.063725 5.885091 8.201258 4.628728 2.183132 3.560506 4.305905 2.929927 1.108962 6.295205 7.084256 7.648018 8.600317 7.017388 5.108488 2.421789 3.855175 3.967432 5.123376 2.884195 1.805718 0.000000 0.990123 3.961128 5.732019 8.365323 4.271569 6.205494 5.149169 7.279744 3.293934 3.733999 4.244216 2.031995 2.827460 5.061267 5.020560 5.172386 6.129783 7.270823 6.377690 3.253568 3.449276 5.011912 4.920581 2.333791 2.637584 5.825000 5.118133 0.000000 4.458358 1.012869 1.666256 7.366703 4.296472 6.302403 3.268579 5.457527 3.675811 2.483560 3.046992 3.240577 2.017104 2.481285 4.125249 5.690625 5.478259 6.122276 4.196372 4.654567 3.507457 2.690252 4.021923 3.487249 2.571900 3.420020 2.969000 4.764678 0.000000 4.421641 5.787522 6.866754 5.285589 2.189646 2.162163 4.591209 5.652391 2.862360 5.163252 3.885180 4.107677 5.323610 6.480977 3.267589 1.088256 3.244696 4.663087 5.578761 2.476185 5.275327 4.248614 3.825364 4.322184 6.223311 6.590588 7.325904 5.242145 6.336081 0.000000 6.216774 3.455083 0.986159 9.005114 6.006969 7.913185 5.290232 7.214192 5.258715 3.322775 3.977897 5.230830 3.875387 2.066516 5.983037 7.254891 7.213989 7.839080 6.071868 6.058153 4.160067 3.556451 4.463951 5.766408 4.238410 2.415367 2.445399 6.643699 2.472714 7.758461 0.000000 4.258376 1.704539 3.659025 5.223925 2.830554 4.437283 1.051804 3.369633 2.999526 3.548716 3.203091 2.799356 2.739337 4.278421 2.135112 4.135790 3.414301 3.967298 2.160993 4.083222 4.488398 2.708371 4.236494 2.448919 3.590478 5.030302 4.974964 4.607828 2.284569 5.018485 4.492904 0.000000 6.532622 3.778977 5.319821 4.447544 4.592640 5.230628 2.106456 2.086904 5.251505 5.887960 5.441089 5.124117 5.076383 6.336333 3.318449 5.531326 3.844863 3.422365 1.097312 6.297152 6.883982 4.682510 6.367454 4.490182 5.769213 7.030933 7.012855 6.751535 4.065503 6.584202 5.884100 2.429318 0.000000 0.6841109 0.2482891 0.2140574 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9185 LenP2D= 30398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.39D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.898316865872 -945.094867438238 0.803449427634 -945.869551327189 -0.774683888952 -946.209736421205 -0.340185094015 -946.243115848079 -0.033379426874 -946.256572357057 -0.013456508978 -946.260759774861 -0.004187417804 -946.261283791712 -0.000524016851 -946.261322169970 -0.000038378258 -946.261325531102 -0.000003361132 -946.261250956264 0.000074574838 -946.261250450028 0.000000506236 -946.261251508336 -0.000001058308 -946.261251610425 -0.000000102089 -946.261251663538 -0.000000053113 -946.261251667617 -0.000000004079 -946.261251667785 -0.000000000168 -946.261251667845 -0.000000000060 -946.261251667842 0.000000000003 -946.261251668 19 9.425810400314e+02 -5.261700900956e+03 1.848102186416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.57979267e+00 -8.10333291e-02 -7.39016120e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 7 7 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 0.006776583 -0.026358615 -0.008988278 -0.011345046 0.030025920 -0.009922217 0.016422969 0.010695435 -0.013565752 -0.081643200 -0.003358876 0.016629682 -0.014292269 -0.005834809 0.004030750 -0.004566213 -0.008997119 0.003067302 -0.009375509 -0.002903686 0.001553913 -0.007622309 0.010906010 -0.002168589 -0.008731467 -0.004379601 0.000957754 0.011962278 -0.006655388 0.010800029 0.001833499 -0.005821065 0.014473280 0.006044048 -0.003062405 0.005475330 0.000427041 -0.001302362 -0.004266497 -0.002636501 -0.004531417 0.000176754 -0.003320392 0.000164497 0.000989591 0.008129299 0.021351186 -0.006805168 0.006517655 0.000995527 -0.001838761 0.076193802 0.000225527 -0.014238094 0.021004091 -0.011970306 0.001368899 -0.003529710 0.015350853 -0.004055607 -0.006717961 0.005855811 -0.001083355 -0.001005755 0.000389417 -0.003194296 -0.000747186 0.000540863 -0.001453555 0.001405768 0.003286943 0.005982161 -0.003728366 -0.004256885 0.002933192 -0.004799663 -0.004702269 0.003843915 -0.002501029 -0.003509278 0.003311385 0.002963065 -0.000306747 -0.005833791 -0.001084451 -0.005547568 0.004448708 0.001297524 -0.005955124 0.001010476 0.004620916 0.008583499 0.001817496 0.003355129 0.003656129 -0.005900606 -0.001306637 -0.002574093 0.000443948 0.081643200 0.013834382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -946.285624798086 -946.285649088312 -0.000024290227 -946.285648392442 0.000000695870 -946.285696104722 -0.000047712280 -946.285696287039 -0.000000182317 -946.285696224742 0.000000062297 -946.285696526271 -0.000000301529 -946.285696537555 -0.000000011284 -946.285696538187 -0.000000000633 -946.285696538360 -0.000000000173 -946.285696538324 0.000000000036 -946.285696538366 -0.000000000043 -946.285696538 12 9.421174382495e+02 -5.233934485849e+03 1.834525722897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V -18.827111 -18.800155 -18.791767 -18.704620 -14.075746 -14.051369 -13.993198 -13.979055 -10.000927 -9.991611 -9.990690 -9.986756 -9.982236 -9.975149 -9.974154 -9.960469 -9.953621 -9.933964 -9.924493 -0.992165 -0.972540 -0.959613 -0.955047 -0.914727 -0.896853 -0.837291 -0.803720 -0.787173 -0.722135 -0.700739 -0.678809 -0.645168 -0.598124 -0.594990 -0.574545 -0.563552 -0.554719 -0.531649 -0.511304 -0.495934 -0.488593 -0.475684 -0.467415 -0.460012 -0.449512 -0.433313 -0.428573 -0.412001 -0.400244 -0.394126 -0.392210 -0.376981 -0.374029 -0.364363 -0.353953 -0.343842 -0.336763 -0.321410 -0.319504 -0.318458 -0.310649 -0.283850 -0.264358 -0.259906 -0.248132 -0.239274 -0.217079 -0.201254 -0.185470 -0.168204 -0.052667 -0.027829 -0.021072 -0.009136 -0.007169 0.034835 0.043683 0.053101 0.066143 0.069009 0.083635 0.089544 0.099128 0.103322 0.104849 0.107631 0.113454 0.116203 0.128001 0.129497 0.144635 0.146663 0.153824 0.160487 0.171744 0.174274 0.180442 0.197019 0.201526 0.211890 0.214578 0.231971 0.233645 0.247806 0.257025 0.257788 0.275434 0.279283 0.281696 0.285894 0.294729 0.300529 0.305324 0.311536 0.316121 0.327627 0.343787 0.346366 0.351717 0.356534 0.363048 0.375734 0.385155 0.394084 0.397409 0.400472 0.410440 0.428179 0.435765 0.443846 0.452629 0.462345 0.474105 0.491423 0.499328 0.511702 0.528815 0.535472 0.549212 0.551788 0.580128 0.581371 0.592660 0.626792 0.631465 0.641579 0.652105 0.661113 0.683412 0.690508 0.704729 0.721469 0.726363 0.735736 0.761134 0.787956 0.793517 0.817096 0.827232 0.831649 0.841360 0.853110 0.864411 0.875553 0.880599 0.898696 0.909084 0.934623 0.944956 0.965847 0.974182 1.000737 1.012592 1.025984 1.034950 1.045565 1.058953 1.063700 1.075360 1.090132 1.118859 1.133418 1.142337 1.167035 1.171742 1.210067 1.211317 1.276280 1.293776 1.385730 1.413196 1.439415 1.461654 1.506577 1.571577 1.590841 1.732238 1.746021 1.771567 22.354880 22.400202 22.445012 22.503403 22.510985 22.553510 22.570023 22.578310 22.619796 22.643197 22.705785 31.488076 31.511452 31.523550 31.559004 41.408804 41.502204 41.515863 41.597537 29.119257 29.117997 29.117795 29.117286 22.044499 22.043485 22.046900 22.045853 15.959682 15.958920 15.959109 15.953695 15.958052 15.956739 15.957175 15.955022 15.956891 15.956581 15.952374 2.484409 2.388036 1.960832 2.530450 2.297304 2.186336 1.898472 2.039053 1.799894 1.698916 1.773448 1.648387 1.658440 1.620167 1.726002 1.766054 1.455743 1.632785 1.536014 1.346469 1.429715 1.682217 1.412166 1.565396 1.476881 1.310461 1.465965 1.369988 1.623455 1.522748 1.563011 1.718072 1.474916 1.445423 1.796687 1.508737 1.465975 1.425321 1.609433 1.934137 2.355169 2.060370 2.200300 2.208321 2.187630 1.640304 1.768705 1.964641 2.074954 1.831855 2.341245 1.875069 2.001836 1.561050 1.934792 1.768888 1.537816 1.509498 1.378682 1.627237 1.587210 1.548917 1.695657 1.782459 1.777619 1.433015 1.669091 1.723181 1.626600 1.608570 1.566830 1.924772 1.781794 1.749841 1.710578 1.885063 1.768845 1.822936 1.654189 1.827748 1.913000 1.967525 1.575093 1.595728 1.756421 1.363610 1.904162 1.858935 1.958205 1.499110 1.634094 1.790524 1.555686 1.619285 1.879022 2.111668 1.643106 1.782919 2.156695 1.543630 2.094173 1.955743 2.250921 2.086133 1.863801 2.175692 2.290168 2.093340 1.858979 2.094654 2.402746 2.599633 2.337965 2.516960 1.902851 2.255008 2.026148 2.391232 2.544121 2.235020 2.686334 2.608765 2.953940 2.573324 2.288558 2.372432 2.110448 2.263260 2.210093 2.222097 2.301506 2.038126 2.443816 2.342122 2.518638 2.534481 2.617151 2.963762 3.107795 2.631272 2.672206 2.797461 2.981322 2.991161 2.631600 2.664075 2.706118 2.683547 2.635758 2.653183 2.787885 2.806822 3.021792 2.953432 2.936427 2.853625 2.878545 2.717633 2.976307 2.693081 2.831309 3.020452 2.904210 2.791744 2.814056 2.753657 2.804710 2.885235 3.066260 3.198178 3.522798 3.702200 3.832777 3.739897 4.070447 3.918006 4.210229 5.129887 4.986825 5.062831 57.409056 57.415493 57.402012 57.398758 57.408446 57.409507 57.398743 57.401080 57.377382 57.375727 57.395223 80.073601 80.071238 80.070783 80.068803 105.851995 105.845843 105.846377 105.843181 9.421174382495D+02 PT12539.400S Sun Mar 4 07:29:56 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 O O O O N N N N 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 -0.443470 -0.485199 -0.484970 -0.161538 -0.211591 -0.031779 -0.407325 -0.010495 -0.102249 -0.079947 -0.551290 -0.176804 -0.149542 -0.428140 0.303910 -0.239571 -0.156183 0.034178 -0.248812 0.273580 0.262192 0.248752 0.257502 0.274119 0.266387 0.223152 0.233092 0.355085 0.391417 0.272820 0.371295 0.370486 0.230936 0.00000 -14.05137 -13.99320 -13.97906 -10.00093 -9.99161 -9.99069 -9.98676 -9.98224 -9.97515 -9.97415 -9.96047 -9.95362 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85942 0.94563 0.92183 1.27705 1.08885 1.06979 0.47927 0.38861 0.29234 1.13225 0.85960 0.92894 0.92817 1.19586 1.00000 1.26795 0.46457 0.26136 0.48902 1.13226 0.85968 0.93093 0.91106 1.19690 0.97751 1.28686 0.46234 0.24303 0.51966 1.13254 0.85914 0.97803 0.85748 1.04615 1.28008 1.04019 0.21894 0.43373 0.36841 1.15920 0.83096 0.82794 0.71298 0.97636 0.99468 1.11662 0.10015 0.11254 0.37094 1.15987 0.83020 0.89490 0.77963 1.07803 0.92920 0.88262 0.15031 0.07001 0.25920 1.15913 0.83105 0.82734 0.74367 1.04243 0.98484 1.10057 0.21031 0.10829 0.38268 1.15981 0.83029 0.89196 0.73237 0.99653 1.03897 0.87661 -0.00178 0.23110 0.25881 1.17435 0.81405 0.73255 0.59066 0.76276 0.96103 0.87409 -0.01623 0.14213 0.03891 1.17430 0.81411 0.72342 0.56906 0.88112 0.90159 0.85137 0.04227 0.10399 0.01472 1.17427 0.81420 0.72255 0.65214 0.85465 0.91669 0.89651 0.09473 0.20336 0.17716 1.17446 0.81402 0.74259 0.60555 0.88164 0.75340 0.90444 0.08300 0.02764 0.19097 1.17450 0.81400 0.74321 0.57427 0.88082 0.73638 0.91143 0.12492 0.04043 0.13425 1.17444 0.81416 0.74223 0.65848 0.89612 0.71363 0.96291 0.14540 0.04584 0.20519 1.17423 0.81413 0.76179 0.20891 0.91997 0.82187 0.86534 -0.01241 -0.01960 0.16684 1.17439 0.81421 0.77754 0.42296 0.82033 0.91148 0.84488 0.11843 0.14297 0.21488 1.17427 0.81399 0.75321 0.43728 0.89297 0.86394 0.86138 0.04390 0.07584 0.22756 1.17452 0.81404 0.78779 0.27794 0.87847 0.84756 0.76774 0.07210 0.18052 0.17302 1.17445 0.81427 0.78045 0.42818 0.87016 0.88796 0.80372 0.16149 0.14673 0.19320 0.51089 0.22507 0.50978 0.24000 0.51036 0.23151 0.51423 0.24216 0.51391 0.22281 0.51678 0.23580 0.51380 0.26248 0.51420 0.26667 0.48553 0.16146 0.44747 0.15182 0.51194 0.22178 0.47907 0.13390 0.45219 0.15247 0.51328 0.25091 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 O O O O N N N N 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 -0.455158 -0.527718 -0.520220 -0.214685 -0.202363 -0.033959 -0.390314 -0.014664 -0.074317 -0.075942 -0.506273 -0.177724 -0.134214 -0.358396 0.298916 -0.242067 -0.144333 0.026306 -0.260607 0.264040 0.250213 0.258123 0.243613 0.263279 0.247427 0.223721 0.219133 0.353011 0.400716 0.266283 0.387027 0.395338 0.235807 0.00000 7.07202508e+00 -1.18609273e-01 1.15951509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.9753 -0.3015 0.2947 17.9802 -138.8105 -108.3748 -102.0361 15.6406 9.2700 5.9291 -22.4034 8.0324 14.3710 15.6406 9.2700 5.9291 373.0962 -2.6758 -24.9800 53.5384 -6.7047 7.9896 31.6774 -19.4850 10.6251 16.3373 -5285.4527 -1337.1908 -573.0235 494.5963 147.7455 298.8010 39.0090 -51.8870 94.3989 -1039.1292 -786.1805 -290.8529 153.4317 24.5621 15.3318 0 -946.2856965 3.853E-9 4.19E-5 -16.6563688,5.9718616,10.6845072,11.6284004,6.8920232,4.4081746 C01 [X(C11H14N4O4)] 7.0720251 -0.1186093 0.1159515 @ -0.000068845 0.000086938 0.000008793 -0.000019898 -0.000054358 -0.000029345 0.000044765 -0.000073955 0.000061596 -0.000032992 -0.000002848 -0.000006079 -0.000018653 -0.000036038 0.000114586 -0.000000317 0.000017595 0.000102395 -0.000019857 0.000013050 0.000023838 -0.000086086 -0.000018726 -0.000008499 -0.000003183 0.000064581 -0.000036038 -0.000027401 0.000070197 0.000041283 0.000057310 0.000011259 0.000013390 0.000103056 -0.000102228 -0.000024267 -0.000052448 -0.000062489 -0.000049743 -0.000039307 -0.000016374 0.000015427 -0.000008555 0.000017108 -0.000043711 -0.000002459 -0.000033629 -0.000112012 -0.000031969 -0.000001081 -0.000053557 0.000086970 0.000018846 -0.000002818 0.000084565 0.000011741 0.000016500 0.000004554 -0.000014496 0.000018604 0.000024236 -0.000003496 0.000036112 -0.000014079 -0.000003380 0.000001462 -0.000016676 -0.000002165 0.000004449 0.000000741 0.000010115 -0.000010695 0.000033893 0.000022752 0.000014932 0.000020933 -0.000009311 -0.000014968 0.000021198 -0.000011338 -0.000008886 0.000015110 -0.000026901 -0.000004035 -0.000021795 0.000123658 0.000001352 -0.000016631 0.000007298 -0.000000258 -0.000010907 0.000004603 -0.000035389 0.000001028 -0.000004647 -0.000021302 -0.000006299 -0.000002279 -0.000013115 252.14209999999986 AuxInfo=1/0/N:11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,4.3,7.3,10.3,11.3,13.2,14.2,19.1/rA:33OOOO1NN2NN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s7s8;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000266210 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,4.3,7.3,10.3,11.3,13.2,14.2,19.1/rA:33OOOO1NN2NN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s7s8;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24960.inp" -scrdir="/scratch/" chk=000266210-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 000266210 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 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| 0.000232 0.000075 0.024119 0.006434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.678615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.0056171733 218 512 218 70 70 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 33 33 33 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 0 252.14209999999986 AuxInfo=1/0/N:11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,4.3,7.3,10.3,11.3,13.2,14.2,19.1/rA:33OOOO1NN2NN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s7s8;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716606 0.000000 5.277804 2.581408 0.000000 7.891600 6.910321 8.308239 0.000000 3.524730 3.709652 5.081553 4.694847 0.000000 5.533690 5.751788 7.065306 3.124220 2.296112 0.000000 4.738328 2.743478 4.485280 4.172763 2.508578 3.625208 0.000000 6.917122 5.054325 6.561482 2.362918 4.146708 3.824627 2.424729 0.000000 2.419597 3.129775 4.299695 6.130572 1.470610 3.703986 3.190202 5.298899 0.000000 3.090383 2.500265 2.442674 7.998145 3.727871 5.967647 4.286079 6.655262 2.451407 0.000000 3.394231 2.951914 3.096390 6.794049 2.548054 4.622570 3.591351 5.760640 1.563158 1.551347 0.000000 1.470526 2.435695 4.252630 6.799955 2.554105 4.742671 3.324768 5.605665 1.568013 2.429156 2.504206 0.000000 2.485602 1.479079 2.940036 7.586655 3.568808 5.832503 3.618680 6.037432 2.479833 1.553805 2.423136 1.548269 0.000000 4.536339 3.037539 1.486701 8.883572 4.993832 7.133657 5.094595 7.361401 3.875245 1.533145 2.618974 3.857527 2.609859 0.000000 4.446307 3.557840 5.118197 3.682740 1.392936 2.304084 1.381677 2.769416 2.580842 4.373332 3.311262 3.214150 3.959606 5.421939 0.000000 4.406714 5.126732 6.361909 4.364458 1.417714 1.336710 3.592077 4.567844 2.575686 4.928556 3.612073 3.761412 4.916328 6.197830 2.231607 0.000000 5.556335 4.945349 6.398381 2.435883 2.259187 1.410908 2.457597 2.451651 3.699794 5.692305 4.476350 4.479508 5.355538 6.729113 1.411474 2.183201 0.000000 6.799523 5.651798 7.113292 1.258625 3.656506 2.615401 2.915711 1.460241 5.035055 6.805814 5.674607 5.632022 6.350282 7.689037 2.502381 3.630989 1.472509 0.000000 6.054761 3.796627 5.401410 3.557821 3.696771 4.138850 1.400506 1.317467 4.565591 5.598854 4.911281 4.665377 4.889453 6.241545 2.346123 4.508032 2.748257 2.427212 0.000000 2.287420 4.119145 5.124910 6.708094 2.072355 3.934330 4.211632 6.172818 1.103906 2.978642 2.198428 2.145532 3.205158 4.439614 3.406628 2.631791 4.289990 5.717957 5.554862 0.000000 2.789948 3.424141 3.383266 8.740123 4.213444 6.432112 5.181579 7.551507 2.775794 1.109342 2.176908 2.698771 2.151332 2.137280 5.094880 5.256874 6.356396 7.579426 6.540856 2.894781 0.000000 4.241258 2.771897 2.733011 6.224455 2.639186 4.482475 3.018911 5.048522 2.208649 2.194864 1.103778 3.081961 2.824214 2.803686 2.948381 3.741066 4.085667 5.096765 4.197488 3.062429 3.090078 0.000000 3.992859 4.031673 3.717321 7.252263 3.086004 4.865728 4.501773 6.489234 2.218136 2.222766 1.102716 3.394505 3.404151 3.027786 4.014093 3.796497 4.974429 6.231660 5.770166 2.393512 2.473799 1.783903 0.000000 2.137759 2.518140 4.801816 6.232075 2.620157 4.531035 2.855434 4.959434 2.240509 3.377222 3.327695 1.106683 2.200199 4.685062 2.889907 3.792104 4.082495 5.073698 4.049061 2.892003 3.773504 3.643457 4.279518 0.000000 2.639965 2.122040 3.429016 8.531806 4.567841 6.816474 4.525567 6.902228 3.433548 2.239842 3.426564 2.218478 1.106969 2.987490 4.954533 5.879912 6.340530 7.293722 5.711581 3.983008 2.480199 3.886730 4.311131 2.737778 0.000000 5.187429 4.005350 2.131628 9.228204 5.360763 7.365606 5.722284 7.881292 4.283163 2.181369 2.834557 4.595135 3.552961 1.107451 5.887535 6.410857 7.091034 8.091564 6.857414 4.705192 2.536487 3.017704 2.834777 5.494879 4.003633 0.000000 4.759814 3.487834 2.128743 9.819339 5.850176 8.063725 5.885092 8.201258 4.628728 2.183132 3.560506 4.305905 2.929927 1.108962 6.295204 7.084257 7.648018 8.600316 7.017388 5.108488 2.421788 3.855175 3.967432 5.123376 2.884195 1.805717 0.000000 0.990123 3.961128 5.732020 8.365323 4.271569 6.205495 5.149169 7.279744 3.293934 3.734000 4.244216 2.031995 2.827460 5.061267 5.020560 5.172387 6.129783 7.270823 6.377690 3.253567 3.449276 5.011912 4.920581 2.333791 2.637584 5.825000 5.118133 0.000000 4.458357 1.012869 1.666257 7.366702 4.296471 6.302403 3.268579 5.457526 3.675811 2.483560 3.046992 3.240576 2.017104 2.481285 4.125249 5.690625 5.478259 6.122276 4.196372 4.654567 3.507457 2.690252 4.021923 3.487249 2.571900 3.420020 2.969000 4.764678 0.000000 4.421641 5.787522 6.866754 5.285589 2.189646 2.162163 4.591209 5.652391 2.862360 5.163252 3.885180 4.107677 5.323610 6.480977 3.267589 1.088255 3.244696 4.663087 5.578760 2.476185 5.275328 4.248614 3.825365 4.322184 6.223311 6.590588 7.325904 5.242145 6.336081 0.000000 6.216774 3.455083 0.986159 9.005114 6.006969 7.913186 5.290232 7.214192 5.258715 3.322775 3.977897 5.230830 3.875387 2.066516 5.983037 7.254891 7.213989 7.839079 6.071869 6.058154 4.160066 3.556451 4.463950 5.766408 4.238411 2.415368 2.445399 6.643699 2.472715 7.758461 0.000000 4.258376 1.704539 3.659025 5.223926 2.830555 4.437284 1.051804 3.369633 2.999527 3.548716 3.203090 2.799356 2.739337 4.278421 2.135112 4.135791 3.414301 3.967298 2.160993 4.083223 4.488398 2.708371 4.236494 2.448920 3.590478 5.030301 4.974964 4.607828 2.284568 5.018485 4.492904 0.000000 6.532621 3.778977 5.319821 4.447544 4.592640 5.230628 2.106456 2.086903 5.251505 5.887960 5.441089 5.124116 5.076383 6.336333 3.318449 5.531326 3.844863 3.422364 1.097312 6.297152 6.883982 4.682509 6.367454 4.490183 5.769213 7.030933 7.012855 6.751535 4.065502 6.584202 5.884100 2.429318 0.000000 C11H14N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,4.3,7.3,10.3,11.3,13.2,14.2,19.1/rA:33OOOO1NN2NN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s7s8;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6841109 0.2482891 0.2140574 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= 10153 NPrTT= 52444 LenC2= 9185 LenP2D= 30398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.39D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.933040496282 -945.094391656512 0.838648839770 -945.903092784948 -0.808701128436 -946.231754342799 -0.328661557851 -946.267790146046 -0.036035803248 -946.279546225656 -0.011756079610 -946.284981938997 -0.005435713340 -946.285672760569 -0.000690821573 -946.285733046605 -0.000060286035 -946.285747465209 -0.000014418604 -946.285697216360 0.000050248848 -946.285697153926 0.000000062435 -946.285697719469 -0.000000565543 -946.285697764534 -0.000000045065 -946.285697825759 -0.000000061226 -946.285697827921 -0.000000002162 -946.285697828342 -0.000000000421 -946.285697828384 -0.000000000041 -946.285697828375 0.000000000009 -946.285697828 19 9.421174028358e+02 -5.233934267692e+03 1.834525549854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185721. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.16D+02 1.24D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 3.18D+02 3.15D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.26D+00 9.36D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 6.46D-04 1.92D-03. 80 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.22D-07 5.19D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.25D-11 2.75D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.79D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.711 8.299 153.360 4.262 -12.856 108.171 396.468 22.447 285.398 24.806 -40.116 179.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2680.600S Sun Mar 4 07:41:14 2018 -18.82711 -18.80015 -18.79175 -18.70462 -14.07575 -14.05137 -13.99320 -13.97907 -10.00093 -9.99161 -9.99069 -9.98676 -9.98224 -9.97516 -9.97416 -9.96047 -9.95362 -9.93396 -9.92450 -0.99217 -0.97254 -0.95962 -0.95504 -0.91473 -0.89686 -0.83729 -0.80372 -0.78718 -0.72214 -0.70074 -0.67881 -0.64517 -0.59813 -0.59499 -0.57455 -0.56355 -0.55472 -0.53165 -0.51130 -0.49593 -0.48860 -0.47569 -0.46741 -0.46001 -0.44951 -0.43331 -0.42857 -0.41200 -0.40025 -0.39413 -0.39221 -0.37698 -0.37403 -0.36436 -0.35396 -0.34384 -0.33676 -0.32141 -0.31950 -0.31846 -0.31065 -0.28385 -0.26435 -0.25990 -0.24813 -0.23927 -0.21708 -0.20126 -0.18547 -0.16821 -0.05267 -0.02783 -0.02108 -0.00914 -0.00716 0.03484 0.04368 0.05310 0.06614 0.06901 0.08364 0.08954 0.09913 0.10332 0.10485 0.10763 0.11345 0.11620 0.12801 0.12950 0.14464 0.14666 0.15383 0.16048 0.17174 0.17427 0.18043 0.19703 0.20153 0.21189 0.21457 0.23198 0.23365 0.24780 0.25698 0.25778 0.27543 0.27928 0.28169 0.28589 0.29472 0.30054 0.30532 0.31155 0.31609 0.32762 0.34379 0.34637 0.35172 0.35654 0.36306 0.37573 0.38516 0.39407 0.39741 0.40048 0.41044 0.42818 0.43577 0.44386 0.45263 0.46234 0.47410 0.49142 0.49933 0.51171 0.52882 0.53547 0.54922 0.55178 0.58012 0.58136 0.59266 0.62679 0.63146 0.64157 0.65211 0.66111 0.68342 0.69050 0.70473 0.72146 0.72636 0.73573 0.76114 0.78797 0.79352 0.81710 0.82723 0.83163 0.84136 0.85310 0.86441 0.87557 0.88060 0.89870 0.90908 0.93463 0.94494 0.96584 0.97418 1.00073 1.01257 1.02599 1.03495 1.04558 1.05896 1.06370 1.07536 1.09013 1.11886 1.13341 1.14234 1.16703 1.17174 1.21007 1.21131 1.27629 1.29382 1.38573 1.41320 1.43943 1.46164 1.50657 1.57158 1.59085 1.73223 1.74602 1.77156 22.35487 22.40020 22.44501 22.50340 22.51098 22.55351 22.57002 22.57831 22.61980 22.64319 22.70578 31.48807 31.51145 31.52354 31.55900 41.40880 41.50221 41.51588 41.59753 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 O O O O N N N N 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 -0.455190 -0.527766 -0.520201 -0.214677 -0.202470 -0.033966 -0.390339 -0.014680 -0.074165 -0.075980 -0.506285 -0.177660 -0.134170 -0.358451 0.299002 -0.242029 -0.144432 0.026339 -0.260591 0.263998 0.250243 0.258113 0.243601 0.263238 0.247448 0.223714 0.219153 0.353012 0.400713 0.266274 0.387029 0.395345 0.235826 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 18 19 O O O O N N N N C C C C C C C C C C C -0.102178 -0.127053 -0.133172 -0.214677 -0.202470 -0.033966 0.005006 -0.014680 0.189834 0.174264 -0.004571 0.085578 0.113279 0.084415 0.299002 0.024245 -0.144432 0.026339 -0.024765 0.00000 7.06763892e+00 -2.96705681e-01 3.87714729e-03 2.02710844e+02 8.29921228e+00 1.53359562e+02 4.26175346e+00 -1.28564298e+01 1.08171376e+02 -12.3923 -6.2612 -0.0007 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