Gaussian 09 GINC-KIMIK2028 CBGUSER 000129955 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.14609999999988 0 1 AuxInfo=1/0/N:19,18,16,11,12,9,17,15,13,10,8,14,7,6,5,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5;s8;s8;s9;s10;s7s10;s1s2s5;s3s11;s12;s7s16;s1;s18;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29790.inp" -scrdir="/scratch/" chk=000129955.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129955 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 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 1 1 2 3 4 5 5 5 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 14 18 14 15 6 6 8 14 13 17 9 10 20 11 21 22 12 13 15 23 24 16 25 26 27 17 28 29 19 30 31 32 33 34 1.3723 1.4323 1.2298 1.2261 1.2357 1.4919 1.4481 1.399 1.352 1.352 1.5423 1.5147 1.0967 1.5293 1.0972 1.0988 1.3766 1.3717 1.5107 1.0956 1.0947 1.3906 1.0854 1.0821 1.1039 1.3855 1.084 1.0851 1.5137 1.0957 1.0957 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 8 4 13 5 5 5 9 9 10 8 8 8 11 11 21 8 8 12 9 9 9 15 15 23 10 10 16 7 7 10 1 1 2 3 3 11 12 12 17 7 7 16 1 1 1 19 19 30 18 18 18 32 32 33 1 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 14 14 5 17 9 10 20 10 20 20 11 21 22 21 22 22 12 13 13 15 23 24 23 24 24 16 25 25 10 26 26 2 5 5 11 27 27 17 28 28 16 29 29 19 30 31 30 31 31 32 33 34 33 34 34 116.0555 119.5069 118.1274 122.3657 113.2625 116.36 110.1307 110.1797 111.021 113.7353 105.9753 105.6451 114.4159 111.3799 109.5775 107.356 107.5627 106.1537 120.0433 120.0976 119.8591 114.094 109.8165 111.2447 107.4364 106.0319 107.9437 118.7557 121.912 119.3298 123.0684 112.2445 124.6867 123.1371 112.9473 123.9156 124.9716 120.2385 114.7834 117.9111 121.0077 121.0811 124.0457 115.1695 120.7848 109.0159 109.4248 109.4309 109.7517 109.7462 109.4564 110.9636 110.5944 110.5972 108.8469 108.8618 106.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 8 14 6 6 6 14 14 14 6 6 8 8 17 17 13 13 5 5 5 10 10 10 20 20 20 5 5 9 9 20 20 8 8 8 21 21 21 22 22 22 8 8 13 13 8 8 12 12 9 9 23 23 24 24 10 10 25 25 12 12 28 28 1 1 1 30 30 30 31 31 31 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 18 18 18 6 6 8 8 8 8 8 8 14 14 14 14 13 13 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 2 5 19 30 31 4 4 9 10 20 9 10 20 1 2 1 2 10 26 16 29 11 21 22 11 21 22 11 21 22 12 13 12 13 12 13 15 23 24 15 23 24 15 23 24 16 25 16 25 7 26 7 26 3 27 3 27 3 27 17 28 17 28 7 29 7 29 32 33 34 32 33 34 32 33 34 0.0012 179.9438 179.9984 59.9613 -59.9676 -0.0352 -179.9987 116.5847 -117.1549 -0.4732 -63.4535 62.807 179.4886 0.0147 179.9567 -179.9477 -0.0056 -0.002 -179.7897 0.0043 179.9599 -53.6018 68.3724 -174.4765 -177.8332 -55.859 61.2921 66.5527 -171.4732 -54.3221 54.2857 -125.7849 178.4906 -1.5799 -65.7011 114.2284 177.073 -62.2598 57.1758 52.9251 173.5924 -66.9721 -60.9446 59.7227 179.1583 179.9453 0.5241 0.0157 -179.4055 -179.9377 -0.1766 -0.0081 179.753 -4.5039 176.4231 -126.4893 54.4377 118.2817 -60.7913 -0.0133 -179.8762 179.4232 -0.4397 0.0033 -179.9498 179.8661 -0.087 -179.9911 -59.0922 59.0894 -60.1559 60.7429 178.9246 60.1697 -178.9314 -60.7498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9336 LenP2D= 30200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.12D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00152 0.00379 0.00485 0.00585 0.00910 0.01135 0.01165 0.01323 0.01684 0.02070 0.02243 0.02271 0.02285 0.02302 0.02321 0.02379 0.02491 0.02563 0.03563 0.03601 0.04259 0.04565 0.04830 0.04880 0.05111 0.05402 0.05532 0.05666 0.05846 0.06600 0.07258 0.08244 0.09778 0.10881 0.12019 0.13280 0.13519 0.15294 0.15796 0.15914 0.16000 0.16001 0.16014 0.16017 0.16096 0.16640 0.19280 0.19708 0.21472 0.21891 0.21999 0.22096 0.22456 0.22941 0.23435 0.24576 0.25013 0.25227 0.25807 0.26529 0.28459 0.29529 0.29858 0.30767 0.31176 0.32011 0.33132 0.33728 0.33906 0.34019 0.34150 0.34163 0.34170 0.34238 0.34305 0.34411 0.34497 0.35354 0.35371 0.35522 0.35842 0.36422 0.40243 0.44232 0.44898 0.46326 0.47250 0.50429 0.50884 0.53532 0.53895 0.58008 0.86915 0.88569 0.92211 RFO step: Lambda=-6.59725417D-08. 1 2 3 0.00212556 0.00000136 0.00000000 0.00000053 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.60105 2.84401 2.36747 2.36908 2.40347 2.71045 2.84802 2.69964 2.58173 2.58032 2.92198 2.88996 2.09719 2.90923 2.08302 2.08970 2.68027 2.68014 2.87049 2.10204 2.09968 2.66538 2.07308 2.06714 2.11863 2.67236 2.06817 2.07119 2.87808 2.08753 2.08690 2.08835 2.08420 2.08417 2.00494 2.13451 2.04018 2.10848 1.98576 2.05200 1.95242 1.92407 1.78293 2.02346 1.88264 1.88052 1.95949 1.93597 1.88294 1.91494 1.90463 1.86282 2.08042 2.15089 2.05185 1.98523 1.94650 1.95133 1.86999 1.87307 1.82862 2.08703 2.09487 2.10128 2.15855 2.01363 2.11099 2.19207 1.95801 2.13307 2.17774 2.10589 1.99954 2.06775 2.11541 2.10000 2.14916 2.02191 2.11211 1.85460 1.88498 1.88468 1.97023 1.97129 1.89411 1.91071 1.93824 1.93683 1.89248 1.89191 1.89251 0.02808 -3.12286 -3.11671 1.04797 -0.99712 0.00473 3.14066 1.94017 -2.06429 -0.06915 -1.19554 1.08318 3.07833 0.18381 -2.96676 -2.96335 0.16925 -0.00714 3.12902 0.00443 -3.13832 -1.02852 1.12093 -3.12778 3.02817 -1.10557 0.92891 0.91883 3.06828 -1.18043 1.27757 -1.87279 -2.76514 0.36769 -0.65467 2.47816 -3.02577 -0.90851 1.13242 1.09619 -3.06973 -1.02880 -0.93913 1.17814 -3.06412 3.13529 -0.00173 0.00197 -3.13505 -3.12895 0.01837 0.00401 -3.13185 0.04474 -3.10245 -2.11465 1.02134 2.21259 -0.93460 -0.00442 -3.13906 3.13258 -0.00207 0.00123 -3.13915 3.13594 -0.00444 -3.14075 -1.05159 1.05486 -1.07777 1.01139 3.11784 1.07924 -3.11479 -1.00834 0.00002 -0.00010 -0.00001 -0.00001 0.00008 -0.00004 0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00005 0.00003 -0.00002 0.00007 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00006 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00006 -0.00002 0.00000 0.00005 0.00002 -0.00001 -0.00004 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0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00006 -0.00002 0.00001 -0.00010 0.00003 0.00008 -0.00007 -0.00001 -0.00002 0.00007 0.00000 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00006 0.00004 -0.00005 -0.00002 0.00010 -0.00001 -0.00008 0.00001 -0.00010 0.00001 0.00008 0.00009 0.00002 0.00003 -0.00005 0.00006 0.00004 -0.00006 0.00006 -0.00006 -0.00004 0.00000 -0.00006 0.00006 0.00005 0.00005 -0.00010 0.00000 0.00012 -0.00012 -0.00005 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00006 0.00008 0.00003 0.00002 -0.00002 -0.00015 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00010 -0.00042 -0.00045 -0.00020 -0.00030 -0.00018 0.00012 0.00012 0.00133 0.00128 0.00126 0.00133 0.00129 0.00126 -0.00100 -0.00103 -0.00101 -0.00103 -0.00008 0.00009 0.00012 0.00011 0.00048 0.00044 0.00049 0.00050 0.00046 0.00051 0.00045 0.00041 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0.00006 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00004 0.00008 0.00009 0.00004 0.00001 -0.00006 -0.00014 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00043 -0.00046 -0.00037 -0.00047 -0.00038 0.00016 0.00035 0.00157 0.00155 0.00147 0.00138 0.00136 0.00127 -0.00161 -0.00163 -0.00142 -0.00145 -0.00007 0.00009 0.00015 0.00013 0.00049 0.00047 0.00050 0.00047 0.00044 0.00047 0.00049 0.00046 0.00049 0.00069 0.00060 0.00066 0.00057 0.00075 0.00067 -0.00082 -0.00065 -0.00063 -0.00078 -0.00061 -0.00060 -0.00090 -0.00073 -0.00071 -0.00002 0.00001 0.00006 0.00009 0.00006 -0.00011 -0.00003 -0.00020 -0.00100 -0.00093 -0.00116 -0.00109 -0.00116 -0.00110 0.00001 0.00004 -0.00002 0.00001 -0.00012 -0.00010 -0.00015 -0.00014 0.00005 0.00003 0.00008 0.00022 0.00020 0.00025 -0.00002 -0.00004 0.00001 2.60110 2.84387 2.36745 2.36906 2.40352 2.71044 2.84794 2.69975 2.58177 2.58036 2.92186 2.89006 2.09726 2.90920 2.08302 2.08969 2.68032 2.68012 2.87055 2.10200 2.09973 2.66538 2.07308 2.06713 2.11867 2.67234 2.06817 2.07119 2.87810 2.08755 2.08693 2.08837 2.08419 2.08416 2.00493 2.13457 2.04017 2.10843 1.98575 2.05196 1.95237 1.92414 1.78288 2.02344 1.88277 1.88044 1.95939 1.93598 1.88289 1.91497 1.90470 1.86287 2.08037 2.15095 2.05183 1.98526 1.94657 1.95125 1.87007 1.87296 1.82864 2.08703 2.09485 2.10129 2.15859 2.01367 2.11092 2.19208 1.95811 2.13296 2.17772 2.10595 1.99951 2.06776 2.11538 2.10002 2.14918 2.02185 2.11215 1.85467 1.88508 1.88473 1.97024 1.97122 1.89396 1.91067 1.93823 1.93682 1.89249 1.89192 1.89257 0.02765 -3.12332 -3.11708 1.04750 -0.99749 0.00489 3.14100 1.94174 -2.06274 -0.06768 -1.19416 1.08454 3.07960 0.18221 -2.96840 -2.96478 0.16780 -0.00721 3.12910 0.00457 -3.13818 -1.02803 1.12139 -3.12728 3.02864 -1.10513 0.92938 0.91932 3.06874 -1.17993 1.27826 -1.87218 -2.76448 0.36826 -0.65391 2.47883 -3.02659 -0.90916 1.13179 1.09541 -3.07034 -1.02940 -0.94003 1.17741 -3.06483 3.13526 -0.00172 0.00203 -3.13495 -3.12889 0.01826 0.00398 -3.13205 0.04374 -3.10339 -2.11581 1.02025 2.21143 -0.93569 -0.00441 -3.13902 3.13256 -0.00205 0.00112 -3.13925 3.13579 -0.00458 -3.14070 -1.05155 1.05494 -1.07755 1.01159 3.11809 1.07922 -3.11482 -1.00833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000015 0.006357 0.002126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288555e-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 1 1 2 3 4 5 5 5 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 14 18 14 15 6 6 8 14 13 17 9 10 20 11 21 22 12 13 15 23 24 16 25 26 27 17 28 29 19 30 31 32 33 34 1.3764 1.505 1.2528 1.2537 1.2719 1.4343 1.5071 1.4286 1.3662 1.3654 1.5462 1.5293 1.1098 1.5395 1.1023 1.1058 1.4183 1.4183 1.519 1.1124 1.1111 1.4105 1.097 1.0939 1.1211 1.4141 1.0944 1.096 1.523 1.1047 1.1043 1.1051 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 6 6 8 4 13 5 5 5 9 9 10 8 8 8 11 11 21 8 8 12 9 9 9 15 15 23 10 10 16 7 7 10 1 1 2 3 3 11 12 12 17 7 7 16 1 1 1 19 19 30 18 18 18 32 32 33 1 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 14 14 5 17 9 10 20 10 20 20 11 21 22 21 22 22 12 13 13 15 23 24 23 24 24 16 25 25 10 26 26 2 5 5 11 27 27 17 28 28 16 29 29 19 30 31 30 31 31 32 33 34 33 34 34 114.8748 122.2984 116.8936 120.8072 113.7757 117.5709 111.8651 110.2414 102.1544 115.9358 107.8671 107.7459 112.2703 110.9232 107.8846 109.7178 109.1273 106.732 119.1991 123.2369 117.5622 113.7451 111.5263 111.803 107.1425 107.3191 104.7724 119.5782 120.027 120.3943 123.6759 115.3726 120.9508 125.5962 112.1857 122.2159 124.7756 120.6585 114.5652 118.4736 121.2042 120.321 123.1379 115.8471 121.015 106.2606 108.0016 107.9844 112.8861 112.9464 108.5243 109.4754 111.0532 110.9724 108.431 108.3986 108.4331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 8 14 6 6 6 14 14 14 6 6 8 8 17 17 13 13 5 5 5 10 10 10 20 20 20 5 5 9 9 20 20 8 8 8 21 21 21 22 22 22 8 8 13 13 8 8 12 12 9 9 23 23 24 24 10 10 25 25 12 12 28 28 1 1 1 30 30 30 31 31 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 14 14 18 18 18 6 6 8 8 8 8 8 8 14 14 14 14 13 13 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 2 5 19 30 31 4 4 9 10 20 9 10 20 1 2 1 2 10 26 16 29 11 21 22 11 21 22 11 21 22 12 13 12 13 12 13 15 23 24 15 23 24 15 23 24 16 25 16 25 7 26 7 26 3 27 3 27 3 27 17 28 17 28 7 29 7 29 32 33 34 32 33 34 32 33 1.609 -178.9266 -178.5742 60.0441 -57.1306 0.271 179.9465 111.1636 -118.2752 -3.9618 -68.4994 62.0618 176.3752 10.5317 -169.9831 -169.7877 9.6975 -0.4092 179.2794 0.2537 -179.8123 -58.9299 64.2243 -179.2087 173.5015 -63.3443 53.2227 52.6454 175.7995 -67.6335 73.1996 -107.3027 -158.4308 21.0668 -37.5096 141.9881 -173.364 -52.0538 64.8829 62.8072 -175.8825 -58.9459 -53.808 67.5023 -175.561 179.6387 -0.0989 0.1127 -179.625 -179.2755 1.0526 0.2298 -179.4421 2.5632 -177.7575 -121.1607 58.5185 126.7723 -53.5485 -0.2531 -179.855 179.4836 -0.1183 0.0706 -179.8601 179.6762 -0.2546 -179.9516 -60.2515 60.4389 -61.7515 57.9487 178.6391 61.8356 -178.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14609999999988 AuxInfo=1/0/N:19,18,16,11,12,9,17,15,13,10,8,14,7,6,5,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5;s8;s8;s9;s10;s7s10;s1s2s5;s3s11;s12;s7s16;s1;s18;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289224 0.000000 6.136230 4.843424 0.000000 3.869006 4.597644 6.146072 0.000000 2.310282 2.321532 4.973165 2.282350 0.000000 2.637905 3.637887 5.937925 1.235707 1.491947 0.000000 6.074480 4.274126 6.229590 6.126210 4.674209 5.918116 0.000000 3.677514 2.867540 4.396983 2.696103 1.448082 2.539886 3.768469 0.000000 4.293782 3.069550 2.866137 3.758689 2.452141 3.581912 4.176567 1.542319 0.000000 4.275811 3.049156 5.291430 3.745244 2.429934 3.565336 2.394382 1.514705 2.560028 0.000000 4.464520 3.824556 2.430818 3.745675 2.947016 3.619220 5.705162 2.582158 1.529321 3.933496 0.000000 4.492881 3.737390 6.637256 3.838971 2.947074 3.701019 2.795424 2.505480 3.841409 1.376647 5.081603 0.000000 5.154052 3.388130 5.072013 5.029845 3.527542 4.823126 1.351961 2.501935 2.832557 1.371685 4.359352 2.378436 0.000000 1.372282 1.229778 5.145860 3.546744 1.399006 2.480144 4.834848 2.494624 3.066715 3.045972 3.561302 3.537350 3.832161 0.000000 5.548790 4.679170 1.226148 5.227678 4.344008 5.074893 6.491819 3.935809 2.550916 5.109464 1.510656 6.370068 5.213247 4.685730 0.000000 5.525056 4.561743 7.592640 5.192258 4.255977 5.045062 2.417612 3.776830 4.937753 2.381316 6.300479 1.390558 2.728690 4.607840 7.485134 0.000000 6.195174 4.746959 7.364514 6.148805 4.920363 5.964843 1.352010 4.215723 5.016383 2.701424 6.506462 2.378410 2.297588 5.118185 7.482080 1.385468 0.000000 1.432302 2.685979 6.761099 5.300445 3.621777 4.067667 6.698329 4.869424 5.291485 5.274402 5.476712 5.485571 5.928553 2.379354 6.327783 6.310356 6.835271 0.000000 2.399074 4.176541 7.981633 5.929789 4.701624 4.720892 8.099584 6.074829 6.579600 6.563769 6.568423 6.614875 7.340663 3.672666 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8.473897 7.043748 7.760777 7.733462 9.280754 8.853501 9.296814 2.550470 2.551708 0.000000 2.673868 4.683864 8.715886 5.769244 4.847504 4.594319 8.384618 6.320688 6.902209 6.924678 6.881446 7.283759 7.540818 3.981691 7.937827 8.162934 8.647000 2.177805 1.102912 6.825743 6.651437 7.984070 7.309312 5.933457 7.126776 7.589232 8.181319 8.668971 9.467441 2.549581 3.115731 1.791195 0.000000 2.674237 4.649708 9.352592 5.860401 4.846362 4.703993 7.672072 6.246848 7.127353 6.478209 7.442233 6.565109 7.065577 3.967590 8.662351 7.211577 7.718291 2.176776 1.102894 6.764806 6.901899 8.125293 7.827730 6.664632 6.435383 7.318780 9.086414 7.575941 8.418474 3.114800 2.548007 1.790815 1.789422 0.000000 0.3219373 0.3079171 0.2091244 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= 212 212 212 212 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9272 LenP2D= 29800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.21D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.721095239649 -928.691040065053 1.030055174596 -929.407479095454 -0.716439030401 -927.800564807889 1.606914287565 -930.033544230405 -2.232979422516 -929.967041169502 0.066503060903 -930.142095409080 -0.175054239578 -930.151835808924 -0.009740399844 -930.154145629223 -0.002309820298 -930.154500300638 -0.000354671416 -930.154522428679 -0.000022128041 -930.154533706932 -0.000011278253 -930.154535796489 -0.000002089557 -930.154633440359 -0.000097643871 -930.154633473122 -0.000000032763 -930.154633600380 -0.000000127258 -930.154633748216 -0.000000147836 -930.154633808429 -0.000000060213 -930.154633812818 -0.000000004389 -930.154633813229 -0.000000000411 -930.154633813258 -0.000000000028 -930.154633813270 -0.000000000013 -930.154633813 22 9.271205940205e+02 -5.089591374758e+03 1.774273311622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.76628450e-01 1.01527629e+00 9.34670599e-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 8 8 8 8 7 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 0.002126654 -0.006269393 0.033958214 0.016842687 -0.010567255 -0.030335500 0.020593143 -0.013709478 -0.032905347 0.011897385 -0.013016273 0.022649639 -0.011611208 0.006853368 0.032179985 -0.013678245 0.014885457 -0.028542683 0.009478805 -0.000576785 -0.007043733 0.009977294 -0.019862509 -0.016587705 -0.002850414 -0.008429918 -0.007895410 -0.030395738 -0.017459045 0.008902847 0.007110858 0.000008126 0.001280382 0.003287084 0.020353149 0.015035729 0.020928729 -0.013627917 -0.025969794 -0.012071180 0.010140957 0.012354666 -0.010837384 0.011961526 0.021974292 0.000193024 0.012125797 0.009605342 0.018071447 0.000776242 -0.014850258 -0.011737558 0.013066083 -0.023873712 -0.001201142 -0.000548509 0.010999811 -0.009763000 0.005652123 0.011531722 0.002140051 0.003354558 -0.003644748 0.004898576 -0.001026316 0.001090242 -0.004601905 -0.001348326 0.010225783 -0.008471834 0.006038964 0.003483285 -0.005652683 0.001653999 0.005252571 -0.007379349 -0.005992368 0.000137784 -0.009518245 -0.004026408 0.005606283 0.003358384 0.005795178 0.001989974 0.006573507 0.003903263 -0.002826045 0.001646018 -0.004838687 -0.006350653 0.005851655 0.000100476 -0.005546248 -0.001509578 0.002056567 -0.005884450 -0.005429386 -0.002990498 0.001438172 0.001733548 0.005563854 0.002559563 0.033958214 0.012519851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.173974342995 -930.174126833041 -0.000152490046 -930.174127005464 -0.000000172423 -930.174127053908 -0.000000048444 -930.174277467104 -0.000150413196 -930.174273066372 0.000004400732 -930.174278009122 -0.000004942750 -930.174277955664 0.000000053458 -930.174278092371 -0.000000136707 -930.174278104656 -0.000000012285 -930.174278105116 -0.000000000460 -930.174278105198 -0.000000000082 -930.174278105163 0.000000000035 -930.174278105 13 9.259658299068e+02 -5.037115851642e+03 1.748854926568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 V V -18.829517 -18.824868 -18.785296 -18.778003 -14.149248 -14.100113 -14.005829 -10.081229 -10.000735 -9.976542 -9.975539 -9.944359 -9.943091 -9.939921 -9.934467 -9.927209 -9.927008 -9.918607 -9.907481 -1.085566 -1.042751 -0.969366 -0.962305 -0.900866 -0.871235 -0.772011 -0.738686 -0.721715 -0.711847 -0.678749 -0.655283 -0.614498 -0.589600 -0.578495 -0.566328 -0.524379 -0.517970 -0.490666 -0.483529 -0.473690 -0.466088 -0.452144 -0.441938 -0.435269 -0.428620 -0.422471 -0.408593 -0.400998 -0.395582 -0.382679 -0.376645 -0.369673 -0.366771 -0.364108 -0.360418 -0.356877 -0.346397 -0.336675 -0.330646 -0.328699 -0.327124 -0.318049 -0.280059 -0.275479 -0.266466 -0.262439 -0.245503 -0.220926 -0.216500 -0.206035 -0.141748 -0.084904 -0.072556 -0.060315 -0.042127 0.023962 0.050045 0.064855 0.073394 0.078028 0.080171 0.096591 0.097420 0.100354 0.105701 0.119944 0.123254 0.125455 0.132460 0.142281 0.147132 0.150239 0.151273 0.153955 0.167501 0.175845 0.178168 0.183757 0.186005 0.201597 0.209550 0.213996 0.217576 0.225619 0.228335 0.238530 0.242190 0.256061 0.259508 0.264307 0.266095 0.275982 0.279071 0.288858 0.297284 0.303532 0.310429 0.317789 0.327607 0.332340 0.338024 0.341973 0.351919 0.365938 0.372052 0.377214 0.393955 0.399313 0.402028 0.408018 0.414919 0.418472 0.436066 0.438443 0.444762 0.456578 0.465941 0.468719 0.490456 0.500308 0.504231 0.513921 0.541531 0.545436 0.558868 0.569703 0.594155 0.602289 0.619720 0.624256 0.630203 0.651033 0.657895 0.677357 0.700093 0.709967 0.727484 0.748906 0.771658 0.782059 0.790900 0.809921 0.821258 0.841371 0.852259 0.856354 0.875325 0.892410 0.903112 0.915011 0.922060 0.938291 0.950366 0.973251 0.984218 1.006703 1.016709 1.042726 1.055003 1.057710 1.069384 1.072301 1.082437 1.107394 1.123440 1.134038 1.153703 1.176696 1.222555 1.251570 1.264227 1.303239 1.331359 1.374614 1.438668 1.475524 1.506818 1.614218 1.646426 1.664014 1.729650 22.317260 22.347287 22.438140 22.475133 22.500498 22.552540 22.580091 22.604775 22.626754 22.643519 22.677815 22.725002 31.283637 31.463547 31.524819 41.448845 41.483151 41.488639 41.531527 29.115385 29.116391 29.116725 29.117556 22.048949 22.043785 22.046359 15.958266 15.956685 15.957439 15.959692 15.955714 15.954115 15.954310 15.954564 15.955405 15.955042 15.956744 15.956431 2.493941 2.475636 2.681273 2.777383 2.226516 1.833190 1.610287 1.600656 1.593668 1.638252 1.905298 2.011749 1.511792 1.628826 1.566846 1.595042 1.651814 1.576409 1.903246 1.647337 1.363466 1.256314 1.281915 1.460212 1.470944 1.473469 2.032843 1.376834 1.484071 1.605691 1.837087 1.668109 1.855858 1.359314 1.232904 1.248163 1.661299 1.505825 1.317066 1.548091 1.573303 1.809000 1.456841 2.219414 1.807891 2.081015 1.780948 1.613097 2.463811 2.242395 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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 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|34 H 1S|2S 1.13241 0.85924 0.95527 0.89266 1.14321 1.11733 1.15419 0.32882 0.31003 0.35182 1.13254 0.85913 0.97546 0.86609 1.13178 1.16173 1.08348 0.38320 0.39649 0.25265 1.13258 0.85913 0.98232 0.86527 1.11424 1.24170 0.99832 0.33435 0.38744 0.27262 1.13273 0.85888 0.99213 0.92626 1.18727 1.05980 1.05032 0.39330 0.35162 0.27358 1.15948 0.83061 0.84426 0.77086 1.00546 1.05899 0.93007 0.23718 0.32416 0.06567 1.16066 0.82937 0.97798 0.87098 0.95200 0.87509 0.81197 0.20746 0.19253 0.01183 1.15981 0.83027 0.89316 0.75636 0.92298 0.87463 1.11043 0.07063 0.10546 0.27863 1.17433 0.81391 0.72398 0.68137 0.78400 0.83912 0.97765 0.01710 0.04970 0.16715 1.17423 0.81423 0.72044 0.65758 0.90107 0.85339 0.92470 0.12175 0.09694 0.14953 1.17437 0.81392 0.75185 0.41483 0.85014 0.83993 0.90067 -0.03245 0.02335 -0.19009 1.17425 0.81415 0.72612 0.64338 0.90243 0.87618 0.90896 0.15778 0.06772 0.17849 1.17441 0.81403 0.75639 0.55134 0.86651 0.82622 0.91358 0.08709 0.13098 0.20947 1.17441 0.81400 0.76251 0.56743 0.83502 0.83967 0.90793 0.14521 0.19525 0.19297 1.17449 0.81433 0.80632 0.12090 0.80601 0.80624 0.86448 0.10099 0.09763 0.05805 1.17470 0.81398 0.79816 0.47934 0.82310 0.88245 0.74926 0.12208 0.12278 0.10268 1.17440 0.81414 0.75673 0.50831 0.86869 0.84405 0.90076 0.08162 0.19359 0.03970 1.17444 0.81418 0.76968 0.50718 0.88533 0.81220 0.87871 0.17362 0.17557 0.16233 1.17446 0.81419 0.75292 0.60780 0.91767 0.89613 0.75400 0.12465 0.11123 0.07680 1.17421 0.81437 0.72633 0.68448 0.90349 0.89609 0.92457 0.17850 0.16787 0.19594 0.50456 0.24050 0.50919 0.22891 0.50764 0.25321 0.50302 0.25452 0.50464 0.25292 0.51427 0.23260 0.51662 0.22036 0.51106 0.31269 0.51333 0.25413 0.51588 0.23944 0.51291 0.25265 0.51219 0.24846 0.50636 0.27792 0.50806 0.25595 0.50803 0.25611 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 O O O O N 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 -0.244982 -0.242539 -0.187985 -0.225896 -0.226745 0.110136 -0.002361 -0.228313 -0.413855 0.453474 -0.449455 -0.330017 -0.434420 0.350552 -0.068518 -0.181999 -0.353231 -0.229847 -0.665849 0.254939 0.261906 0.239152 0.242459 0.242435 0.253131 0.263019 0.176241 0.232537 0.244680 0.234437 0.239344 0.215716 0.235994 0.235861 0.00000 -9.32384367e-01 1.18807405e+00 7.01830402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3699 3.0198 1.7839 4.2329 -102.0309 -111.7935 -122.7233 4.1476 14.9775 -12.5289 10.1517 0.3891 -10.5408 4.1476 14.9775 -12.5289 -8.2796 104.0165 -0.4744 -15.4105 33.5321 4.1701 2.1243 10.2607 36.9934 30.8584 -3164.2049 -3474.0233 -1192.6131 132.0086 124.5361 43.2903 -121.9727 86.8913 124.9921 -874.0299 -775.3629 -681.9460 -9.8174 14.8320 -2.6533 0 -930.1742781 6.92E-9 3.119E-5 7.5475362,0.2892573,-7.8367935,3.0836698,11.135436,-9.3149364 C01 [X(C12H15N3O4)] -0.9323844 1.1880741 0.7018304 @ -0.000059463 0.000041498 -0.000086514 0.000007249 0.000003141 0.000011819 0.000007776 0.000014331 -0.000004315 0.000031666 -0.000044600 0.000057462 0.000020807 -0.000031796 0.000086404 -0.000023741 0.000058473 -0.000107482 0.000001260 -0.000003182 0.000003680 -0.000020766 -0.000056708 -0.000062680 0.000007928 0.000006714 -0.000006352 -0.000027010 -0.000031599 -0.000036660 0.000046252 0.000013970 -0.000018743 0.000057006 0.000049907 0.000023260 0.000023965 0.000040812 0.000018576 -0.000024927 0.000004244 -0.000038218 -0.000003590 -0.000024475 -0.000009063 -0.000029813 -0.000010924 0.000007602 -0.000005364 0.000010196 0.000028564 0.000032873 -0.000048124 0.000136277 -0.000018417 0.000012962 0.000024643 -0.000004022 -0.000005421 0.000033384 0.000001134 0.000011966 0.000009831 -0.000001650 0.000012241 0.000011434 -0.000004779 -0.000002335 -0.000009327 -0.000005145 0.000002512 -0.000009153 -0.000013125 -0.000007429 0.000001609 0.000001219 0.000001727 0.000015094 0.000005094 -0.000004566 -0.000008847 -0.000003757 -0.000003041 0.000011908 -0.000005794 0.000008899 0.000006154 0.000007591 0.000002579 -0.000029209 -0.000001005 0.000000456 -0.000019078 -0.000004130 -0.000002345 -0.000009577 0.000005667 -0.000010786 -0.000018313 -0.000000988 -0.000009298 -0.000014168 250.14609999999988 AuxInfo=1/0/N:19,18,16,11,12,9,17,15,13,10,8,14,7,6,5,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5;s8;s8;s9;s10;s7s10;s1s2s5;s3s11;s12;s7s16;s1;s18;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000129955 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:19,18,16,11,12,9,17,15,13,10,8,14,7,6,5,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5;s8;s8;s9;s10;s7s10;s1s2s5;s3s11;s12;s7s16;s1;s18;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30706.inp" -scrdir="/scratch/" chk=000129955-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 000129955 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 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| 0.000274 0.000056 0.093016 0.029465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.937876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.1207567385 220 516 220 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 34 34 34 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 0 250.14609999999988 AuxInfo=1/0/N:19,18,16,11,12,9,17,15,13,10,8,14,7,6,5,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5;s8;s8;s9;s10;s7s10;s1s2s5;s3s11;s12;s7s16;s1;s18;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339119 0.000000 6.718429 5.242233 0.000000 3.874417 4.608178 6.039874 0.000000 2.328175 2.349187 5.168427 2.268431 0.000000 2.607684 3.600921 5.991027 1.271859 1.434309 0.000000 5.839010 4.193484 6.562866 6.262337 4.697699 5.929340 0.000000 3.734539 2.884717 4.406018 2.754563 1.507107 2.576565 3.862830 0.000000 4.470159 3.117309 2.879563 3.760834 2.529430 3.592247 4.377180 1.546247 0.000000 4.256431 3.123139 5.362523 3.827514 2.490973 3.609900 2.454954 1.529298 2.607313 0.000000 4.805676 3.975354 2.459941 3.612583 3.028284 3.594198 5.908050 2.562266 1.539500 3.955542 0.000000 4.733664 4.147223 6.658194 3.922923 3.168987 3.883042 2.834663 2.542983 3.881245 1.418337 5.065844 0.000000 4.914499 3.187779 5.360957 5.171448 3.521721 4.823350 1.366195 2.593814 3.026564 1.418271 4.553093 2.425848 0.000000 1.376414 1.252811 5.573147 3.559341 1.428590 2.439635 4.732725 2.552960 3.193152 3.094461 3.786961 3.866923 3.673900 0.000000 6.045288 4.964341 1.253662 5.073263 4.477587 5.073642 6.774165 3.927481 2.561384 5.156788 1.518996 6.364399 5.467618 5.024969 0.000000 5.694459 4.970681 7.688026 5.290499 4.450258 5.204738 2.444461 3.839914 5.026543 2.444586 6.338048 1.410457 2.770973 4.892908 7.546521 0.000000 6.154093 4.950178 7.600765 6.285149 5.042842 6.059829 1.365446 4.314051 5.180592 2.784786 6.647559 2.427153 2.336189 5.221972 7.676543 1.414150 0.000000 1.504985 2.760740 7.499518 5.376065 3.704417 4.106450 6.422564 4.976078 5.514071 5.306699 5.899825 5.834265 5.654717 2.429440 6.955074 6.586445 6.824929 0.000000 2.422429 4.245791 8.792527 5.961927 4.742694 4.732336 7.727820 6.151112 6.810951 6.524172 7.033189 6.842734 7.014745 3.694527 8.128350 7.575770 7.964622 1.523015 0.000000 4.365107 3.927143 4.740654 2.154152 2.051173 2.511653 4.540082 1.109789 2.162288 2.145923 2.724158 2.669252 3.390542 3.384159 4.121248 4.041241 4.766497 5.742249 6.762616 0.000000 4.286875 2.499670 2.893701 4.530975 2.831931 4.083648 4.217918 2.196191 1.102286 2.913166 2.174897 4.305113 2.907692 2.971370 2.838504 5.298684 5.216770 5.069239 6.475063 3.089522 0.000000 5.496758 3.990327 2.736420 4.436071 3.463515 4.482509 4.214346 2.159615 1.105824 2.791484 2.169922 4.006285 2.989485 4.184550 2.761679 5.006189 5.046481 6.525473 7.851123 2.516707 1.771929 0.000000 5.270311 4.766442 3.144247 3.143561 3.300956 3.508391 6.343213 2.777881 2.205468 4.201686 1.112350 5.082418 5.029448 4.359712 2.130897 6.411158 6.907735 6.521432 7.529479 2.472511 3.109614 2.582831 0.000000 4.108775 3.665698 3.173567 3.419362 2.756418 3.137366 6.368162 2.881128 2.208001 4.340175 1.111105 5.397252 5.004734 3.313315 2.132317 6.707672 7.075944 5.154972 6.185156 3.139044 2.537308 3.108375 1.761294 0.000000 4.718034 4.626633 7.007976 3.239043 3.118676 3.412929 3.931668 2.740561 4.217606 2.184575 5.137564 1.097026 3.428449 4.053162 6.536180 2.181415 3.429452 5.970215 6.800420 2.492113 4.810560 4.436372 4.955286 5.388347 0.000000 5.038327 2.961972 4.619601 5.567404 3.744808 5.140644 2.084184 2.839688 2.704424 2.191772 4.209614 3.431408 1.093881 3.719058 4.888565 3.863914 3.304542 5.646834 7.102833 3.764575 2.268095 2.655630 4.878575 4.676639 4.354986 0.000000 6.562549 5.770427 2.064462 5.431217 5.144540 5.496098 7.859290 4.787492 3.561319 6.124102 2.231646 7.264801 6.536171 5.705537 1.121130 8.507114 8.721249 7.464209 8.510725 4.850422 3.863097 3.822059 2.527301 2.498556 7.321025 5.984150 0.000000 6.342503 5.901961 8.692796 5.757189 5.219589 5.764315 3.423589 4.728713 6.005703 3.446237 7.239478 2.187842 3.864788 5.703890 8.496602 1.094429 2.181805 7.237066 8.074261 4.769434 6.341666 5.985258 7.208506 7.581627 2.532529 4.957143 9.419368 0.000000 7.065473 5.867148 8.551742 7.329993 6.105733 7.101587 2.090605 5.409380 6.233335 3.880151 7.717730 3.431958 3.310191 6.200582 8.699824 2.190512 1.096024 7.617937 8.714029 5.845419 6.215984 6.044071 7.985459 8.155631 4.353827 4.169095 9.760650 2.531414 0.000000 2.124350 2.727989 7.009226 5.775877 4.006876 4.525524 6.729893 5.174754 5.399242 5.653009 5.660382 6.400014 5.869430 2.689836 6.519312 7.208318 7.323131 1.104673 2.201926 6.007883 4.816449 6.424027 6.407309 4.863694 6.609049 5.653491 6.976977 7.960386 8.141063 0.000000 2.123882 2.669219 7.787880 5.865066 4.004091 4.635160 5.816072 5.082902 5.684006 5.094187 6.330568 5.565367 5.243258 2.668179 7.385314 6.106696 6.196283 1.104342 2.202410 5.936845 5.157223 6.598307 6.992695 5.733609 5.853560 5.284205 8.020360 6.749841 6.890160 1.793053 0.000000 3.396000 4.888465 9.491201 7.051341 5.721061 5.810702 8.339436 7.075885 7.645895 7.368840 7.899911 7.722428 7.711081 4.554844 8.900679 8.352933 8.620582 2.159427 1.105107 7.758250 7.195128 8.674328 8.473898 7.043748 7.760777 7.733462 9.280754 8.853501 9.296814 2.550470 2.551708 0.000000 2.673868 4.683864 8.715886 5.769244 4.847504 4.594319 8.384618 6.320687 6.902209 6.924678 6.881446 7.283758 7.540818 3.981690 7.937827 8.162934 8.647000 2.177805 1.102912 6.825743 6.651437 7.984070 7.309312 5.933457 7.126776 7.589232 8.181320 8.668971 9.467441 2.549582 3.115730 1.791195 0.000000 2.674237 4.649707 9.352592 5.860401 4.846362 4.703993 7.672073 6.246848 7.127354 6.478209 7.442233 6.565109 7.065577 3.967589 8.662351 7.211577 7.718292 2.176776 1.102893 6.764806 6.901899 8.125293 7.827730 6.664632 6.435383 7.318780 9.086414 7.575942 8.418474 3.114800 2.548007 1.790814 1.789421 0.000000 C12H15N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:19,18,16,11,12,9,17,15,13,10,8,14,7,6,5,3,2,4,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5;s8;s8;s9;s10;s7s10;s1s2s5;s3s11;s12;s7s16;s1;s18;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219373 0.3079170 0.2091243 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= 10440 NPrTT= 53745 LenC2= 9272 LenP2D= 29800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.21D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.745074839243 -928.735240135425 1.009834703818 -929.319666038445 -0.584425903020 -927.745762881510 1.573903156935 -930.062026928815 -2.316264047305 -930.020386423458 0.041640505357 -930.151237038366 -0.130850614908 -930.172068817680 -0.020831779314 -930.173904210893 -0.001835393212 -930.174218016140 -0.000313805248 -930.174240711586 -0.000022695446 -930.174249054004 -0.000008342418 -930.174252147021 -0.000003093017 -930.174275591283 -0.000023444262 -930.174275518004 0.000000073278 -930.174275850039 -0.000000332035 -930.174275953185 -0.000000103146 -930.174275996430 -0.000000043245 -930.174276000531 -0.000000004101 -930.174276001144 -0.000000000613 -930.174276001195 -0.000000000050 -930.174276001203 -0.000000000009 -930.174276001 22 9.259659373667e+02 -5.037116058046e+03 1.748855087940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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=300907144. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.13D+02 9.53D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 3.10D+02 3.08D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.29D+00 1.05D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.23D-04 1.48D-03. 78 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 9.56D-08 2.78D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 9.13D-12 4.33D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.73D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.155 12.519 170.594 12.932 6.872 160.992 240.961 27.570 274.735 56.828 29.398 410.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2547.600S Tue Jul 4 23:45:50 2017 -18.82951 -18.82486 -18.78529 -18.77800 -14.14925 -14.10012 -14.00583 -10.08122 -10.00074 -9.97655 -9.97554 -9.94436 -9.94308 -9.93991 -9.93446 -9.92721 -9.92700 -9.91862 -9.90748 -1.08557 -1.04275 -0.96937 -0.96230 -0.90087 -0.87124 -0.77201 -0.73869 -0.72171 -0.71184 -0.67875 -0.65528 -0.61450 -0.58960 -0.57849 -0.56633 -0.52438 -0.51797 -0.49067 -0.48353 -0.47369 -0.46609 -0.45214 -0.44194 -0.43527 -0.42862 -0.42247 -0.40859 -0.40100 -0.39558 -0.38268 -0.37664 -0.36967 -0.36677 -0.36411 -0.36041 -0.35687 -0.34640 -0.33667 -0.33065 -0.32870 -0.32712 -0.31805 -0.28006 -0.27548 -0.26646 -0.26243 -0.24550 -0.22093 -0.21650 -0.20603 -0.14175 -0.08490 -0.07255 -0.06031 -0.04212 0.02397 0.05004 0.06485 0.07340 0.07803 0.08017 0.09659 0.09743 0.10035 0.10571 0.11994 0.12326 0.12545 0.13246 0.14229 0.14713 0.15024 0.15128 0.15396 0.16751 0.17585 0.17817 0.18377 0.18601 0.20160 0.20957 0.21400 0.21760 0.22563 0.22834 0.23854 0.24221 0.25607 0.25951 0.26431 0.26611 0.27598 0.27910 0.28887 0.29730 0.30354 0.31044 0.31780 0.32763 0.33236 0.33806 0.34197 0.35193 0.36593 0.37207 0.37723 0.39396 0.39933 0.40205 0.40801 0.41492 0.41850 0.43611 0.43845 0.44477 0.45657 0.46596 0.46872 0.49048 0.50031 0.50423 0.51392 0.54153 0.54546 0.55887 0.56968 0.59416 0.60230 0.61970 0.62425 0.63022 0.65101 0.65793 0.67733 0.70009 0.70998 0.72749 0.74891 0.77167 0.78205 0.79091 0.80993 0.82125 0.84139 0.85226 0.85636 0.87533 0.89241 0.90312 0.91501 0.92206 0.93831 0.95036 0.97325 0.98423 1.00670 1.01672 1.04273 1.05501 1.05771 1.06938 1.07230 1.08244 1.10739 1.12344 1.13402 1.15371 1.17670 1.22256 1.25157 1.26422 1.30324 1.33137 1.37462 1.43871 1.47555 1.50681 1.61420 1.64642 1.66402 1.72965 22.31727 22.34729 22.43814 22.47513 22.50050 22.55254 22.58010 22.60477 22.62677 22.64352 22.67782 22.72501 31.28364 31.46354 31.52482 41.44885 41.48315 41.48865 41.53154 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 O O O O N 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 -0.245026 -0.242587 -0.187969 -0.225897 -0.226884 0.110117 -0.002433 -0.228046 -0.414219 0.453521 -0.449241 -0.330044 -0.434389 0.350756 -0.068553 -0.182074 -0.353240 -0.229762 -0.665849 0.254906 0.261978 0.239186 0.242431 0.242379 0.253140 0.263029 0.176245 0.232557 0.244700 0.234407 0.239305 0.215710 0.235990 0.235853 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 C C C C C C C C C C C C -0.245026 -0.242587 -0.187969 -0.225897 -0.226884 0.110117 -0.002433 0.026860 0.086945 0.453521 0.035569 -0.076904 -0.171360 0.350756 0.107693 0.050483 -0.108539 0.243950 0.021704 0.00000 1.40631784e+00 -2.91284928e-01 8.43212531e-01 1.53154711e+02 1.25188659e+01 1.70593586e+02 1.29324741e+01 6.87173019e+00 1.60992216e+02 -8.5877 -4.2690 -0.0007 -0.0006 0.0004 3.6551 16.1931 21.9906 29.4872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1388 21.7254 29.4108 39.5941 57.5270 63.6432 76.0968 78.5775 115.0041 116.9751 165.5613 177.4352 193.7212 205.0396 228.8219 239.7385 247.4096 277.6369 302.0720 354.5231 364.6110 389.1500 420.7827 455.1945 504.3723 541.8127 605.1234 640.9286 666.1673 678.1750 705.0261 719.9973 728.9536 765.4022 801.1627 809.4328 816.2489 841.2798 868.8241 914.1176 925.2208 937.2157 951.2499 989.6547 999.8508 1005.0293 1021.3960 1031.0079 1072.2113 1082.6162 1097.8225 1114.4758 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