Gaussian 09 GINC-KIMIK2106 CBGUSER 000122228 EM64L-G09RevD.01 26-Aug-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 236.13939999999985 0 1 AuxInfo=1/0/N:8,7,10,15,14,9,18,16,13,12,11,17,6,5,4,1,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,15.1,18.1/rA:36OOO1O1NNCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s5;s5;s12;s13s14;s1s12;s2s3s11;s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s16;s6;s6;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-320.inp" -scrdir="/scratch/" chk=000122228.chk nprocshared=8 mem=21GB #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 000122228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 18 16 35 17 36 17 18 9 12 13 11 32 33 8 9 19 20 10 21 22 23 24 11 25 26 17 27 14 16 15 18 15 28 29 30 31 34 1.4266 0.9721 1.3596 0.981 1.2243 1.2422 1.4592 1.3639 1.3641 1.4624 1.0192 1.0191 1.5303 1.5279 1.0972 1.0967 1.5349 1.0962 1.0966 1.0942 1.0946 1.5357 1.0987 1.0977 1.5183 1.0962 1.3774 1.4775 1.3773 1.4311 1.4169 1.0813 1.0816 1.0929 1.095 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 9 9 12 11 11 32 8 8 8 9 9 19 7 7 7 10 10 21 5 5 5 7 7 23 8 8 8 11 11 25 6 6 6 10 10 17 5 5 14 5 5 15 12 12 15 13 13 14 1 1 1 12 12 30 2 2 3 4 4 13 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 35 36 12 13 13 32 33 33 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 10 17 27 17 27 27 14 16 16 15 18 18 15 28 28 14 29 29 12 30 31 30 31 31 3 11 11 13 34 34 108.0456 111.8501 124.8858 124.7685 110.3457 110.0136 109.9761 106.69 111.1867 109.5433 109.6262 109.8103 110.0789 106.4817 111.1269 109.2621 109.643 109.9124 109.4902 107.3264 112.0738 108.7101 108.2961 111.6535 110.6502 105.1691 114.5728 109.2597 108.4394 109.4489 109.0331 105.7098 111.4925 108.1523 107.8239 111.9884 109.8399 107.3667 107.4583 122.6906 129.851 107.4514 125.0258 127.5228 107.368 125.8434 126.7886 107.3765 126.0574 126.5661 107.779 109.3707 107.5085 114.4473 110.3777 107.1551 122.5848 111.916 125.4991 126.4954 116.604 116.8913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 36 36 12 12 12 13 13 13 9 9 13 13 9 9 12 12 32 32 32 33 33 33 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 6 6 10 10 27 27 5 5 16 16 5 5 5 14 14 14 5 5 18 18 5 5 15 15 12 12 28 28 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 17 17 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 14 14 14 14 16 16 16 16 16 16 15 15 15 15 18 18 18 18 15 15 15 15 12 30 31 3 11 7 23 24 7 23 24 14 16 14 16 15 18 15 18 10 17 27 10 17 27 10 21 22 10 21 22 10 21 22 5 23 24 5 23 24 5 23 24 11 25 26 11 25 26 11 25 26 6 17 27 6 17 27 6 17 27 2 3 2 3 2 3 15 28 15 28 1 30 31 1 30 31 14 29 14 29 4 34 4 34 13 29 13 29 67.8468 -57.1429 -173.1675 -0.0804 -179.9957 -90.0227 146.0778 32.3146 90.01 -33.8894 -147.6527 179.9872 0.0146 -0.0415 179.9859 -179.9818 0.0302 0.0468 -179.9411 -61.1823 62.3615 178.1705 -178.4158 -54.872 60.937 -178.4075 -56.954 60.4137 60.0397 -178.5068 -61.1391 -56.4606 64.9929 -177.6394 179.5407 -58.2218 58.5532 -59.0625 63.175 179.95 57.8573 -179.9052 -63.1302 -177.8416 58.9559 -55.8053 61.086 -62.1165 -176.8777 -56.5733 -179.7757 65.463 -60.8511 177.8107 58.6077 62.2496 -59.0886 -178.2916 177.4364 56.0982 -63.1048 176.0011 -3.9113 -60.7551 119.3325 59.8943 -120.0181 0.0197 179.9952 179.9897 -0.0348 -90.031 31.8661 152.8308 90.003 -148.0998 -27.1352 -0.0332 179.9885 179.9544 -0.0239 179.9137 -1.2388 -0.0718 178.7757 0.0084 179.9866 -179.9668 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 8849 LenP2D= 28396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.22D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00265 0.00303 0.00334 0.00390 0.00530 0.00810 0.00955 0.01086 0.01450 0.01667 0.01768 0.01891 0.02059 0.02188 0.02217 0.03096 0.03506 0.03551 0.03633 0.03757 0.03900 0.04209 0.04552 0.04655 0.04813 0.04863 0.04911 0.05466 0.05553 0.06117 0.06287 0.07297 0.07490 0.08105 0.08173 0.08252 0.09684 0.12050 0.12060 0.12134 0.12158 0.12972 0.14380 0.14730 0.15915 0.16001 0.16012 0.16043 0.16093 0.16526 0.17984 0.18883 0.21397 0.21942 0.21970 0.22024 0.22314 0.22487 0.22845 0.23845 0.24548 0.24924 0.24986 0.25215 0.25872 0.28614 0.29012 0.29467 0.29669 0.30576 0.33618 0.33840 0.33866 0.34009 0.34042 0.34071 0.34086 0.34163 0.34276 0.34338 0.34464 0.34639 0.35150 0.35259 0.35815 0.35873 0.37307 0.40227 0.40933 0.42243 0.44230 0.44479 0.44568 0.48591 0.49808 0.51258 0.51630 0.52230 0.53192 0.85833 0.92338 RFO step: Lambda=-1.64093438D-07. 1 2 3 0.00131675 0.00000104 0.00000000 0.00000090 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.80841 1.87387 2.64777 1.88263 2.36338 2.39630 2.79625 2.64289 2.67331 2.77448 1.94174 1.93787 2.91745 2.92212 2.09310 2.09408 2.91430 2.09185 2.09874 2.08900 2.08684 2.94599 2.09623 2.09098 2.91090 2.08922 2.67588 2.83392 2.67775 2.74984 2.67966 2.05783 2.05648 2.09657 2.08035 2.11593 1.90290 1.91737 2.19489 2.18546 1.89932 1.96123 1.98692 1.93379 1.94812 1.92335 1.91750 1.90850 1.90363 1.86059 1.95983 1.93174 1.91212 1.88883 1.90384 1.86479 1.97714 1.89798 1.89419 1.92132 1.90977 1.85958 1.94964 1.91767 1.92476 1.89403 1.90298 1.87288 1.93512 1.96903 1.90215 1.89608 1.88320 1.87546 1.88282 2.15333 2.24608 1.87681 2.16575 2.24055 1.88525 2.17475 2.22316 1.88043 2.16280 2.23994 1.98597 1.91423 1.81100 1.94890 1.91151 1.88490 2.13692 1.94748 2.19857 2.16658 2.09108 2.02551 0.75417 -1.44284 2.83012 -0.01886 3.10178 -1.67274 2.46826 0.45195 1.36878 -0.77341 -2.78972 3.07156 -0.11337 0.01631 3.11456 -3.07047 0.08287 -0.01464 3.13870 -1.25307 0.87810 2.95973 2.81372 -1.33829 0.74334 3.13304 -1.03720 1.01474 1.00888 3.12182 -1.10943 -1.03617 1.07677 3.12871 3.13156 -1.02242 1.01562 -1.01890 1.11031 -3.13484 1.00954 3.13874 -1.10640 3.03355 0.93056 -1.13048 0.89613 -1.20686 3.01529 -1.12659 3.05360 0.99257 -1.11965 2.99035 0.96216 0.99710 -1.17608 3.07891 3.03183 0.85864 -1.16955 2.76883 -0.39461 -1.36137 1.75837 0.67180 -2.49164 -0.01169 3.12216 -3.10691 0.02694 -1.58797 0.59061 2.67757 1.50077 -2.60384 -0.51688 0.00725 -3.13002 3.13643 -0.00084 -3.13404 0.01351 0.02184 -3.11379 0.00267 3.13968 -3.13091 0.00611 0.00003 -0.00006 0.00001 -0.00004 -0.00010 -0.00004 -0.00003 -0.00008 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00007 -0.00002 -0.00004 -0.00003 -0.00005 -0.00006 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 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-0.00006 -0.00009 0.00005 0.00003 0.00012 -0.00015 0.00003 -0.00047 -0.00063 -0.00051 -0.00014 -0.00056 0.00034 0.00017 0.00017 0.00161 0.00144 0.00144 0.00028 0.00066 -0.00083 -0.00044 -0.00022 -0.00152 0.00086 -0.00043 0.00131 0.00104 0.00127 0.00093 0.00067 0.00090 0.00037 0.00018 0.00038 0.00031 0.00012 0.00031 0.00024 0.00005 0.00025 0.00072 0.00084 0.00070 0.00087 0.00099 0.00085 0.00075 0.00088 0.00074 -0.00063 -0.00089 -0.00078 -0.00054 -0.00080 -0.00069 -0.00066 -0.00092 -0.00081 -0.00161 -0.00146 -0.00158 -0.00128 -0.00114 -0.00125 -0.00144 -0.00130 -0.00141 -0.00163 -0.00207 -0.00180 -0.00224 -0.00178 -0.00222 0.00047 0.00031 0.00006 -0.00009 0.00145 0.00139 0.00149 0.00192 0.00186 0.00196 -0.00056 -0.00020 0.00080 0.00117 0.00046 -0.00033 -0.00111 -0.00190 0.00006 -0.00032 0.00022 -0.00016 2.80855 1.87377 2.64773 1.88258 2.36337 2.39630 2.79615 2.64274 2.67332 2.77440 1.94165 1.93779 2.91741 2.92216 2.09307 2.09406 2.91435 2.09185 2.09865 2.08892 2.08687 2.94614 2.09619 2.09096 2.91056 2.08917 2.67583 2.83381 2.67768 2.74967 2.67966 2.05781 2.05648 2.09651 2.08030 2.11587 1.90285 1.91739 2.19487 2.18559 1.89931 1.96146 1.98712 1.93380 1.94809 1.92348 1.91755 1.90849 1.90351 1.86055 1.96001 1.93171 1.91202 1.88861 1.90379 1.86502 1.97719 1.89800 1.89429 1.92141 1.90955 1.85953 1.94963 1.91789 1.92466 1.89412 1.90292 1.87273 1.93510 1.96903 1.90218 1.89589 1.88323 1.87563 1.88289 2.15322 2.24614 1.87680 2.16566 2.24067 1.88520 2.17466 2.22329 1.88045 2.16261 2.24012 1.98584 1.91409 1.81104 1.94917 1.91151 1.88484 2.13683 1.94753 2.19860 2.16670 2.09093 2.02554 0.75370 -1.44347 2.82961 -0.01900 3.10121 -1.67240 2.46843 0.45211 1.37039 -0.77197 -2.78829 3.07184 -0.11271 0.01548 3.11412 -3.07069 0.08135 -0.01377 3.13827 -1.25176 0.87914 2.96101 2.81466 -1.33763 0.74424 3.13341 -1.03702 1.01511 1.00918 3.12193 -1.10912 -1.03593 1.07682 3.12896 3.13228 -1.02157 1.01633 -1.01803 1.11130 -3.13398 1.01029 3.13962 -1.10566 3.03292 0.92967 -1.13125 0.89559 -1.20766 3.01460 -1.12726 3.05268 0.99176 -1.12126 2.98889 0.96059 0.99582 -1.17722 3.07766 3.03038 0.85734 -1.17096 2.76720 -0.39668 -1.36317 1.75613 0.67002 -2.49386 -0.01121 3.12248 -3.10684 0.02685 -1.58651 0.59199 2.67906 1.50269 -2.60199 -0.51492 0.00668 -3.13022 3.13723 0.00033 -3.13358 0.01318 0.02073 -3.11570 0.00273 3.13936 -3.13068 0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000021 0.006894 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.423719e-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 R36 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 18 16 35 17 36 17 18 9 12 13 11 32 33 8 9 19 20 10 21 22 23 24 11 25 26 17 27 14 16 15 18 15 28 29 30 31 34 1.4861 0.9916 1.4011 0.9962 1.2506 1.2681 1.4797 1.3986 1.4147 1.4682 1.0275 1.0255 1.5438 1.5463 1.1076 1.1081 1.5422 1.107 1.1106 1.1054 1.1043 1.559 1.1093 1.1065 1.5404 1.1056 1.416 1.4996 1.417 1.4552 1.418 1.089 1.0882 1.1095 1.1009 1.1197 -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 = -0.0001|-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 = -0.0001|-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 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 16 17 9 9 12 11 11 32 8 8 8 9 9 19 7 7 7 10 10 21 5 5 5 7 7 23 8 8 8 11 11 25 6 6 6 10 10 17 5 5 14 5 5 15 12 12 15 13 13 14 1 1 1 12 12 30 2 2 3 4 4 13 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 35 36 12 13 13 32 33 33 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 10 17 27 17 27 27 14 16 16 15 18 18 15 28 28 14 29 29 12 30 31 30 31 31 3 11 11 13 34 34 109.0284 109.8572 125.7581 125.2179 108.8231 112.3704 113.8423 110.7977 111.619 110.1996 109.8645 109.3489 109.0697 106.6038 112.2901 110.6807 109.5562 108.2221 109.0818 106.8449 113.2818 108.7461 108.5288 110.0834 109.4216 106.5461 111.7061 109.8744 110.2804 108.5198 109.0328 107.3083 110.8745 112.8169 108.9854 108.6375 107.8995 107.4561 107.8774 123.3767 128.691 107.5332 124.0885 128.3742 108.0171 124.6037 127.3775 107.7409 123.9195 128.339 113.7879 109.6773 103.7629 111.6637 109.5213 107.997 122.4364 111.5825 125.9689 124.1358 119.8103 116.053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 36 36 12 12 12 13 13 13 9 9 13 13 9 9 12 12 32 32 32 33 33 33 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 6 6 10 10 27 27 5 5 16 16 5 5 5 14 14 14 5 5 18 18 5 5 15 15 12 12 28 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 16 17 17 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 14 14 14 14 16 16 16 16 16 16 15 15 15 15 18 18 18 18 15 15 15 12 30 31 3 11 7 23 24 7 23 24 14 16 14 16 15 18 15 18 10 17 27 10 17 27 10 21 22 10 21 22 10 21 22 5 23 24 5 23 24 5 23 24 11 25 26 11 25 26 11 25 26 6 17 27 6 17 27 6 17 27 2 3 2 3 2 3 15 28 15 28 1 30 31 1 30 31 14 29 14 29 4 34 4 34 13 29 13 43.2106 -82.6689 162.154 -1.0806 177.7188 -95.8408 141.421 25.8946 78.4253 -44.3129 -159.8393 175.9874 -6.4959 0.9344 178.451 -175.925 4.7482 -0.8387 179.8345 -71.7955 50.3116 169.5802 161.2144 -76.6785 42.5901 179.5101 -59.4274 58.1401 57.8044 178.8669 -63.5657 -59.368 61.6945 179.2619 179.4252 -58.5803 58.191 -58.3787 63.6159 -179.6128 57.8422 179.8367 -63.392 173.8096 53.3172 -64.7716 51.3446 -69.1478 172.7634 -64.549 174.9587 56.8698 -64.151 171.3346 55.1279 57.1299 -67.3846 176.4087 173.7109 49.1964 -67.0102 158.6422 -22.6097 -78.0007 100.7474 38.4913 -142.7606 -0.6695 178.8869 -178.0125 1.5438 -90.9838 33.8393 153.4135 85.9878 -149.1891 -29.6149 0.4153 -179.3368 179.7041 -0.048 -179.5674 0.774 1.2514 -178.4072 0.1528 179.8905 -179.3877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:8,7,10,15,14,9,18,16,13,12,11,17,6,5,4,1,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,15.1,18.1/rA:36OOO1O1NNCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s5;s5;s12;s13s14;s1s12;s2s3s11;s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s16;s6;s6;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.472705 0.000000 9.519307 2.267209 0.000000 6.595234 8.703865 10.199870 0.000000 3.191547 7.686581 8.457818 3.632542 0.000000 7.456789 3.629839 2.714593 8.884005 6.744741 0.000000 4.514509 5.266747 5.997816 4.823863 2.477814 4.461118 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6.272920 2.169843 4.093466 3.471432 4.419368 1.109455 7.501342 5.257324 4.163139 2.798821 3.813135 4.886819 3.774222 2.189773 4.924335 5.873810 6.716875 3.951607 5.485373 0.000000 2.049146 9.841074 9.475980 6.780839 3.400180 7.681570 4.693017 5.802731 4.081280 6.764170 7.937260 2.136394 4.396168 2.807399 4.127649 1.100872 9.071346 5.792063 5.329475 4.095154 5.569033 6.514833 5.037228 3.717395 6.367432 7.314454 8.425753 2.782884 5.051140 1.788165 0.000000 7.790459 4.046268 2.661522 9.330553 6.984965 1.027523 4.705533 3.551338 5.771299 2.826809 2.087994 7.488449 8.019738 8.744878 9.033165 7.053204 2.688974 8.230011 5.346562 4.546505 3.109679 4.213859 6.206391 5.521960 2.625311 3.774085 2.978827 9.488497 9.989018 5.966293 7.573092 0.000000 8.334921 4.009942 3.217200 9.677974 7.530151 1.025476 5.292965 3.849701 6.145956 3.396075 2.103420 8.201622 8.543242 9.511821 9.697824 7.816271 2.903907 8.581664 5.927541 5.455714 3.351082 4.090716 6.306960 5.856972 3.715682 4.246753 2.357362 10.337205 10.657126 6.766062 8.496793 1.689875 0.000000 5.948702 7.077714 8.251981 2.067231 2.744849 6.994183 3.098420 3.990827 2.708905 4.971538 6.201716 4.094063 2.191444 4.457251 3.531250 5.273818 7.210069 1.119702 2.544883 3.961659 4.776275 3.662780 2.199011 3.746272 5.504258 4.678085 6.016526 5.530811 4.021335 5.274804 6.132966 7.517539 7.715216 0.000000 0.991607 9.901491 9.907605 6.401798 3.117507 7.563513 4.710495 5.496389 3.392126 6.891478 7.837386 2.591464 4.204840 3.560557 4.415385 2.037857 9.246081 5.323500 5.462298 4.742190 5.135380 5.777866 3.827895 2.726026 6.933344 7.479281 7.969409 3.969880 5.383794 2.546718 2.867198 7.805249 8.171114 5.412892 0.000000 10.980257 0.996244 2.413326 9.355556 8.795288 4.450389 6.332395 5.327494 7.710749 3.938369 3.306093 9.755231 9.188039 10.670303 10.354123 9.993889 1.975850 8.707706 6.127623 6.571541 5.863318 5.391867 7.761813 8.101658 4.279328 3.509186 3.481830 11.583193 11.000738 9.108917 10.595294 4.645314 4.708985 7.889539 10.805929 0.000000 0.6177274 0.1468435 0.1250646 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 53082 LenC2= 8772 LenP2D= 28082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.34D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -876.900651069136 -876.820280174667 0.080370894470 -877.198867469824 -0.378587295158 -877.093492944320 0.105374525504 -877.290196261113 -0.196703316793 -877.332313346885 -0.042117085772 -877.333412975578 -0.001099628693 -877.333898027247 -0.000485051669 -877.333966424412 -0.000068397164 -877.333601178799 0.000365245613 -877.333600507462 0.000000671337 -877.333601586231 -0.000001078769 -877.333601598745 -0.000000012515 -877.333601639230 -0.000000040485 -877.333601642453 -0.000000003223 -877.333601642663 -0.000000000210 -877.333601642670 -0.000000000007 -877.333601642690 -0.000000000021 -877.333601643 18 8.745943404123e+02 -4.622130341715e+03 1.584144595662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74281198e+00 6.56046792e-01 2.50975434e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014902087 0.034183882 -0.012862352 0.011389981 -0.026135788 0.004249056 -0.031887007 0.027063864 0.009463080 0.024555813 -0.028722012 0.006516045 -0.029021931 0.010934038 -0.020805268 0.008004250 0.004277836 -0.008670763 -0.004833911 -0.002386850 -0.004565391 -0.003389777 0.002655015 0.003308813 -0.000021800 0.001066334 0.001617595 0.003294341 -0.004967786 0.000800226 -0.000558660 0.009058842 -0.004453481 -0.015827851 0.009956094 0.013504962 0.003610329 -0.026520056 -0.005256305 0.026083069 -0.008125924 0.014151746 0.031718698 0.005632539 0.019498447 -0.000998984 -0.005195090 0.013080700 0.020612153 -0.012821098 -0.005152245 -0.019787562 0.007286785 -0.007843713 0.002209860 -0.006103265 0.002539092 0.001435772 0.004816067 0.005168928 -0.003197709 0.005136968 -0.004427569 -0.000840373 -0.004464737 -0.006517485 -0.002386568 -0.005020032 -0.004101772 -0.003804721 0.007229136 -0.002176143 -0.000876171 0.006311421 0.004707912 -0.001728633 -0.005666422 0.002113639 0.002141956 -0.006906970 -0.003778245 0.002997731 0.002950325 0.002726906 0.001952326 -0.004359819 -0.000084187 -0.011542099 -0.003920940 0.004257420 0.003814148 0.002891756 0.001246017 0.002693275 0.008479071 0.005772104 -0.006127032 0.002000747 -0.008366588 -0.012330808 0.005088505 -0.006458710 -0.002661313 -0.003549374 -0.016605302 -0.009592879 -0.002153063 0.007402828 0.034183882 0.011413603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.356468873656 -877.356491290731 -0.000022417075 -877.356490802829 0.000000487902 -877.356491482676 -0.000000679847 -877.356491512662 -0.000000029986 -877.356491522633 -0.000000009971 -877.356491523430 -0.000000000798 -877.356491523534 -0.000000000104 -877.356491523565 -0.000000000031 -877.356491524 9 8.732419774237e+02 -4.572562707786e+03 1.560372247508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.824088 -18.781098 -18.770212 -18.750161 -14.072979 -13.993389 -10.045722 -9.981270 -9.966612 -9.964493 -9.963457 -9.953786 -9.942738 -9.918517 -9.916040 -9.910111 -9.909401 -9.909236 -1.028988 -0.949929 -0.940871 -0.935565 -0.919414 -0.829457 -0.767542 -0.729900 -0.713088 -0.690317 -0.648245 -0.642826 -0.599320 -0.569090 -0.553466 -0.540953 -0.534916 -0.501728 -0.479068 -0.473559 -0.458124 -0.450026 -0.445260 -0.434781 -0.424347 -0.418404 -0.411113 -0.400887 -0.396566 -0.389901 -0.378620 -0.363900 -0.360103 -0.358755 -0.352163 -0.350028 -0.341302 -0.330072 -0.327826 -0.315421 -0.312387 -0.302949 -0.296355 -0.288767 -0.247869 -0.234504 -0.229233 -0.208122 -0.203141 -0.199422 -0.093097 -0.064679 -0.018259 0.023639 0.030601 0.043856 0.051368 0.054806 0.076761 0.085294 0.090676 0.100393 0.104086 0.112557 0.115257 0.121647 0.125007 0.130184 0.131603 0.141788 0.146933 0.149569 0.149823 0.155699 0.157337 0.160796 0.172643 0.180301 0.183196 0.199508 0.208252 0.217924 0.224330 0.226644 0.231309 0.237176 0.252091 0.263858 0.273081 0.280600 0.285196 0.290116 0.297616 0.306307 0.317176 0.319321 0.327749 0.338041 0.341524 0.353447 0.358055 0.363168 0.370164 0.378593 0.382077 0.393103 0.398914 0.421376 0.424506 0.428391 0.429866 0.443137 0.445046 0.452988 0.465411 0.470865 0.483328 0.494154 0.499885 0.517199 0.528660 0.538293 0.560082 0.580763 0.591996 0.606581 0.621480 0.637522 0.646309 0.652767 0.684760 0.687995 0.692515 0.726356 0.731480 0.748328 0.751447 0.774905 0.790172 0.797235 0.804089 0.821374 0.842125 0.860879 0.865198 0.886795 0.902154 0.906312 0.927012 0.935090 0.949823 0.958003 0.970614 0.982775 0.989516 1.004818 1.008094 1.016756 1.036438 1.058352 1.065916 1.088832 1.108781 1.141990 1.157784 1.172203 1.181703 1.188928 1.249090 1.257674 1.290279 1.352443 1.375968 1.408535 1.454496 1.504462 1.592440 1.657288 1.680561 1.684418 22.316486 22.399584 22.434365 22.508274 22.541215 22.560851 22.581184 22.600549 22.626571 22.646424 22.665785 22.734703 31.461399 31.504765 41.442682 41.469601 41.514431 41.540444 29.116159 29.117207 29.118985 29.117733 22.045542 22.049354 15.956415 15.956123 15.958952 15.957910 15.958796 15.956060 15.954934 15.957385 15.957265 15.955024 15.957734 15.955092 2.512370 2.851147 2.444366 2.499377 2.077874 1.768027 1.465484 1.511582 1.710316 1.619871 1.662981 1.700774 1.644804 1.601461 1.662568 1.341777 1.552491 1.349008 1.334620 1.461893 1.267455 1.505236 1.258009 1.623244 1.786400 1.267707 1.478829 1.432052 1.495233 1.374163 1.319893 1.630466 1.608257 1.800843 1.727820 1.683162 1.519288 1.422793 1.472286 1.577402 1.256009 1.135462 2.119690 2.334289 2.403032 1.947406 1.697033 1.617025 1.756937 2.284108 1.910656 2.319938 1.691748 1.541787 1.370089 1.347366 1.333165 1.512134 1.629178 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85942 0.95208 0.90738 1.29902 1.15193 0.96828 0.50534 0.43769 0.21247 1.13238 0.85937 0.95472 0.88557 1.17803 1.05305 1.21232 0.41101 0.27736 0.45011 1.13255 0.85915 0.97837 0.84679 1.09566 1.22514 1.05275 0.32815 0.39925 0.31078 1.13256 0.85914 0.97889 0.86445 1.17075 1.12198 1.06158 0.37207 0.27421 0.37763 1.15923 0.83097 0.82671 0.74311 1.00671 0.98414 1.07900 0.17236 0.08021 0.32424 1.15931 0.83116 0.83283 0.77940 1.16603 0.91763 0.99438 0.47890 0.19528 0.22126 1.17429 0.81420 0.72473 0.62041 0.85093 0.92605 0.88244 0.03909 0.21028 0.13315 1.17427 0.81424 0.72242 0.62280 0.84677 0.93573 0.88080 0.02155 0.18960 0.12535 1.17430 0.81420 0.73036 0.67679 0.78265 0.96441 0.89297 0.04854 0.25108 0.14674 1.17431 0.81416 0.72614 0.63325 0.83599 0.92951 0.88690 0.04022 0.24624 0.14465 1.17435 0.81410 0.73147 0.58428 0.86716 0.81557 0.91402 0.07268 0.02425 0.17901 1.17438 0.81417 0.76350 0.30191 0.86894 0.86455 0.83518 0.00284 -0.14377 0.18624 1.17434 0.81416 0.76146 0.30895 0.87788 0.84202 0.87748 -0.00718 -0.13184 0.15669 1.17434 0.81420 0.74922 0.53579 0.88732 0.90784 0.83563 0.16955 0.06281 0.23891 1.17437 0.81415 0.75330 0.54345 0.88735 0.92294 0.80690 0.15638 0.10030 0.19660 1.17435 0.81420 0.73732 0.67273 0.92861 0.86920 0.81093 0.18746 0.12979 0.13431 1.17474 0.81376 0.81240 0.26759 0.83188 0.78009 0.79216 0.14837 0.09339 0.15008 1.17455 0.81404 0.78528 0.46694 0.87052 0.87586 0.76747 0.17500 0.09036 0.18861 0.51308 0.26276 0.51228 0.27216 0.50879 0.24859 0.51311 0.29869 0.51324 0.24997 0.51529 0.25147 0.51206 0.27333 0.51219 0.25393 0.51205 0.23852 0.51217 0.22710 0.50945 0.21150 0.51479 0.28329 0.51285 0.24719 0.49705 0.22069 0.50152 0.21416 0.51581 0.32293 0.48861 0.17135 0.47206 0.14667 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.426017 -0.413913 -0.228586 -0.213262 -0.206687 -0.576180 -0.375574 -0.333514 -0.482044 -0.431386 -0.176904 0.332050 0.326046 -0.375613 -0.355739 -0.458899 0.135540 -0.208626 0.224162 0.215560 0.242612 0.188195 0.236792 0.233241 0.214612 0.233886 0.249430 0.260730 0.279049 0.201920 0.239967 0.282252 0.284328 0.161255 0.340044 0.381273 0.00000 -1.57176663e+00 6.58583544e-01 -4.27854912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9950 1.6740 -1.0875 4.4660 -116.1177 -129.7103 -103.0948 13.9180 7.5328 0.5800 0.1899 -13.4027 13.2128 13.9180 7.5328 0.5800 -32.6829 11.9382 -18.3041 -110.4724 -31.3154 -15.6335 16.4638 0.5052 23.8863 31.7293 -8156.4012 -2273.7660 -401.6725 243.9839 370.5557 -84.3792 100.6325 -13.1582 33.5422 -1782.6881 -1384.9949 -336.3001 -110.3857 4.9780 -10.0166 0 -877.3564915 8.666E-9 3.735E-5 0.1412148,-9.9646118,9.823397,10.3476841,5.6004404,0.4312009 C01 [X(C12H18N2O4)] -1.5717666 0.6585835 -0.4278549 @ 0.000005813 -0.000026414 -0.000086378 -0.000026774 -0.000018040 0.000026074 0.000065314 -0.000074510 -0.000037504 -0.000046829 0.000017803 -0.000002042 -0.000025562 0.000024206 0.000106387 -0.000049463 -0.000050627 0.000018597 -0.000005481 0.000009445 0.000001762 0.000008905 -0.000037145 -0.000076716 0.000037962 -0.000040354 0.000006146 -0.000005788 0.000040613 0.000021796 -0.000049401 -0.000025064 -0.000008891 0.000046017 -0.000051628 -0.000095502 0.000053073 -0.000001126 -0.000080205 -0.000027944 0.000055779 0.000032499 -0.000073565 -0.000041060 0.000016084 -0.000047577 -0.000060479 0.000057316 -0.000041453 0.000119252 -0.000020993 0.000088315 0.000053582 -0.000018848 0.000002394 0.000013572 0.000003348 0.000004073 -0.000003454 -0.000011430 -0.000003733 0.000012584 0.000032704 0.000009456 -0.000000198 0.000047234 0.000008316 0.000024868 0.000011793 -0.000008947 0.000011736 -0.000004335 -0.000004998 -0.000029494 -0.000000352 0.000003598 0.000003797 0.000006724 0.000007784 0.000018850 0.000011762 -0.000013862 0.000002139 0.000000035 0.000001522 0.000001826 -0.000011869 0.000022206 0.000032023 0.000010355 -0.000008560 -0.000003896 -0.000010160 0.000021339 -0.000005532 -0.000044015 0.000019692 0.000005314 0.000035147 -0.000005142 -0.000015112 0.000029875 -0.000001182 0.000035001 0.000060489 0.000040483 0.000001741 -0.000026885 236.13939999999985 AuxInfo=1/0/N:8,7,10,15,14,9,18,16,13,12,11,17,6,5,4,1,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,15.1,18.1/rA:36OOO1O1NNCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s5;s5;s12;s13s14;s1s12;s2s3s11;s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s16;s6;s6;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000122228 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:8,7,10,15,14,9,18,16,13,12,11,17,6,5,4,1,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,15.1,18.1/rA:36OOO1O1NNCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s5;s5;s12;s13s14;s1s12;s2s3s11;s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s16;s6;s6;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24462.inp" -scrdir="/scratch/" chk=000122228-Freq.chk nprocshared=12 mem=21GB #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 000122228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000065 0.047616 0.014813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.916864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.5919579771 216 504 216 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:8,7,10,15,14,9,18,16,13,12,11,17,6,5,4,1,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,15.1,18.1/rA:36OOO1O1NNCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s5;s5;s12;s13s14;s1s12;s2s3s11;s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s16;s6;s6;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.115248 0.000000 9.931013 2.325313 0.000000 6.844995 8.653639 9.882014 0.000000 3.390585 7.961988 8.394356 3.700386 0.000000 7.678712 3.701963 2.901189 8.899828 6.712491 0.000000 4.906295 5.494428 5.886404 4.758291 2.527729 4.409035 0.000000 5.764515 4.407847 4.796880 5.890752 3.885712 3.042451 1.543848 0.000000 3.788470 6.818579 7.262205 4.352581 1.479710 5.383747 1.546320 2.556106 0.000000 7.041975 3.098752 3.384479 6.705594 5.089733 2.493402 2.562796 1.542183 3.935362 0.000000 8.026750 2.433882 2.489962 8.046714 6.420344 1.468192 3.945352 2.566519 5.120512 1.558953 0.000000 2.501092 8.952843 9.094723 4.690339 1.398559 7.365226 3.477231 4.824928 2.562060 5.955064 7.273987 0.000000 4.517265 8.403303 9.110751 2.407572 1.414655 7.712474 3.338184 4.735399 2.570044 5.794098 7.199046 2.287777 0.000000 3.430215 9.914364 10.166670 4.395444 2.275293 8.643883 4.532632 5.992400 3.710173 7.026910 8.435057 1.416017 2.289807 0.000000 4.533719 9.612388 10.176162 3.047116 2.284062 8.830880 4.468792 5.949511 3.715898 6.944014 8.396283 2.293029 1.417004 1.418016 0.000000 1.486146 9.184617 8.984385 6.133408 2.551974 7.031239 3.904554 4.974040 3.091820 6.090487 7.239260 1.499644 3.727749 2.628488 3.760198 0.000000 9.374820 1.401138 1.250648 8.896257 7.606522 2.506470 5.079798 3.897591 6.415853 2.517535 1.540383 8.446984 8.258519 9.515305 9.413020 8.467563 0.000000 5.776565 7.938829 9.002114 1.268070 2.535002 7.801134 3.596574 4.763811 3.085183 5.716307 7.059024 3.685854 1.455153 3.712533 2.585630 5.052080 8.030033 0.000000 5.683463 5.351997 6.062128 4.035672 2.773249 5.039040 1.107620 2.188877 2.180104 2.800432 4.279667 3.865796 3.096532 4.640298 4.268752 4.608403 5.193966 3.024518 0.000000 4.709026 5.816564 5.826124 5.352358 2.764995 4.494200 1.108141 2.184970 2.176873 2.807771 4.216976 3.296887 3.680845 4.350259 4.538019 3.505428 5.225857 4.233227 1.776587 0.000000 5.365199 4.945607 4.933343 6.697239 4.189152 2.615137 2.194516 1.106957 2.810177 2.161325 2.715994 4.917425 5.268104 6.220979 6.398122 4.741834 4.182860 5.500846 3.110512 2.545064 0.000000 6.213207 4.419482 5.240626 5.680927 4.170357 3.487248 2.182837 1.110606 2.783945 2.175231 2.837675 5.294460 4.855214 6.407112 6.189559 5.587211 4.173044 4.613283 2.547207 3.101065 1.780817 0.000000 4.437205 6.833012 7.568343 4.061865 2.112566 5.653675 2.187940 2.794259 1.105449 4.229750 5.268847 3.357937 2.779719 4.341346 4.082793 3.999610 6.593330 2.845264 2.542263 3.095860 3.144107 2.563039 0.000000 3.112233 7.188042 7.366709 5.370724 2.108930 5.164099 2.178584 2.780428 1.104309 4.221184 5.205626 2.694021 3.421652 4.037895 4.368413 2.668717 6.604496 4.106305 3.090992 2.526404 2.578746 3.105060 1.771110 0.000000 6.926278 3.611428 3.285727 7.079111 5.187978 2.710814 2.760934 2.184482 4.213213 1.109276 2.181604 5.835804 5.956220 6.881745 6.946059 5.848922 2.798785 6.085381 3.064164 2.547500 2.558348 3.095237 4.753722 4.424914 0.000000 7.670012 2.727833 3.628797 6.265327 5.288320 3.434620 2.856658 2.187603 4.273005 1.106499 2.186261 6.276214 5.731882 7.191584 6.904999 6.646413 2.654670 5.427888 2.646201 3.225882 3.083720 2.495323 4.444194 4.797617 1.784706 0.000000 8.288028 2.521626 3.260502 7.933906 6.578063 2.105709 4.218836 2.744567 5.202929 2.170730 1.105570 7.566417 7.284165 8.723446 8.574680 7.623159 2.148670 6.982083 4.490823 4.737434 2.955146 2.561631 5.117348 5.323623 3.080488 2.539112 0.000000 3.641100 10.851021 10.972050 5.298966 3.321263 9.462935 5.494598 6.942391 4.709175 7.933520 9.335802 2.223131 3.348188 1.088958 2.251979 2.984641 10.393794 4.736858 5.639413 5.180022 7.097328 7.420368 5.381711 4.906900 7.692641 8.135286 9.683120 0.000000 5.505677 10.298806 10.978149 2.929197 3.328056 9.782165 5.383180 6.860719 4.710717 7.780149 9.257002 3.353627 2.216568 2.260421 1.088241 4.788046 10.200322 2.937263 5.028200 5.475455 7.387558 7.043044 4.966117 5.422307 7.794022 7.627459 9.410878 2.754165 0.000000 2.133052 8.303486 7.972383 6.427445 2.757111 5.978778 3.294789 4.161550 2.775781 5.207712 6.272920 2.169843 4.093465 3.471432 4.419368 1.109455 7.501342 5.257323 4.163138 2.798820 3.813135 4.886819 3.774222 2.189772 4.924336 5.873810 6.716875 3.951607 5.485373 0.000000 2.049146 9.841075 9.475980 6.780839 3.400180 7.681570 4.693017 5.802730 4.081281 6.764170 7.937260 2.136395 4.396168 2.807400 4.127650 1.100873 9.071346 5.792064 5.329476 4.095153 5.569033 6.514833 5.037228 3.717395 6.367432 7.314454 8.425753 2.782885 5.051140 1.788165 0.000000 7.790460 4.046268 2.661522 9.330553 6.984965 1.027523 4.705533 3.551338 5.771299 2.826810 2.087994 7.488449 8.019738 8.744879 9.033166 7.053204 2.688974 8.230011 5.346562 4.546505 3.109680 4.213859 6.206391 5.521960 2.625310 3.774085 2.978827 9.488497 9.989017 5.966294 7.573092 0.000000 8.334921 4.009942 3.217200 9.677974 7.530151 1.025475 5.292965 3.849702 6.145955 3.396075 2.103420 8.201622 8.543241 9.511821 9.697824 7.816271 2.903907 8.581664 5.927540 5.455713 3.351081 4.090716 6.306960 5.856971 3.715681 4.246753 2.357362 10.337205 10.657125 6.766062 8.496792 1.689875 0.000000 5.948702 7.077714 8.251981 2.067231 2.744849 6.994183 3.098420 3.990826 2.708905 4.971537 6.201716 4.094063 2.191443 4.457251 3.531250 5.273818 7.210069 1.119702 2.544883 3.961659 4.776274 3.662779 2.199011 3.746272 5.504258 4.678085 6.016525 5.530811 4.021335 5.274803 6.132966 7.517539 7.715215 0.000000 0.991608 9.901491 9.907605 6.401797 3.117507 7.563513 4.710495 5.496388 3.392126 6.891478 7.837386 2.591464 4.204840 3.560557 4.415384 2.037856 9.246081 5.323499 5.462298 4.742189 5.135380 5.777866 3.827894 2.726026 6.933344 7.479281 7.969408 3.969880 5.383794 2.546717 2.867198 7.805249 8.171113 5.412891 0.000000 10.980257 0.996244 2.413326 9.355556 8.795287 4.450389 6.332394 5.327494 7.710748 3.938369 3.306093 9.755230 9.188038 10.670303 10.354123 9.993889 1.975849 8.707706 6.127623 6.571540 5.863318 5.391867 7.761813 8.101658 4.279327 3.509186 3.481830 11.583193 11.000737 9.108916 10.595293 4.645313 4.708985 7.889538 10.805928 0.000000 C12H18N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:8,7,10,15,14,9,18,16,13,12,11,17,6,5,4,1,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,15.1,18.1/rA:36OOO1O1NNCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s5;s5;s12;s13s14;s1s12;s2s3s11;s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s16;s6;s6;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6177274 0.1468435 0.1250646 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= 53082 LenC2= 8772 LenP2D= 28082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.34D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -876.928958778354 -876.761546167393 0.167412610961 -877.204813997065 -0.443267829672 -877.096241096985 0.108572900080 -877.309972909434 -0.213731812449 -877.354243496178 -0.044270586744 -877.355668696150 -0.001425199972 -877.356354529679 -0.000685833530 -877.356471989580 -0.000117459901 -877.356476923264 -0.000004933685 -877.356507405101 -0.000030481836 -877.356507316855 0.000000088245 -877.356507623446 -0.000000306591 -877.356507640227 -0.000000016781 -877.356507662293 -0.000000022066 -877.356507663734 -0.000000001441 -877.356507663810 -0.000000000075 -877.356507663839 -0.000000000030 -877.356507664 18 8.732420078134e+02 -4.572562855389e+03 1.560372381934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279906652. IVT= 162838 IEndB= 162838 NGot= 2818572288 MDV= 2543774685 LenX= 2543774685 LenY= 2543727588 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754472. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.45D+02 1.89D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.48D+02 2.55D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 7.16D-01 9.21D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.23D-04 1.35D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.51D-08 1.98D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.62D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 4.57D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.978 1.914 193.082 -12.869 -9.076 115.601 252.265 3.054 426.396 -30.617 -44.125 211.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1912.100S 2017-08-27T16:37:47.000+02:00 -18.82409 -18.78110 -18.77021 -18.75016 -14.07298 -13.99339 -10.04572 -9.98127 -9.96662 -9.96449 -9.96345 -9.95379 -9.94273 -9.91851 -9.91604 -9.91011 -9.90940 -9.90923 -1.02899 -0.94993 -0.94087 -0.93557 -0.91941 -0.82946 -0.76754 -0.72990 -0.71309 -0.69031 -0.64824 -0.64283 -0.59932 -0.56909 -0.55346 -0.54095 -0.53492 -0.50173 -0.47907 -0.47356 -0.45812 -0.45002 -0.44526 -0.43478 -0.42435 -0.41840 -0.41111 -0.40089 -0.39656 -0.38990 -0.37862 -0.36390 -0.36010 -0.35875 -0.35216 -0.35003 -0.34130 -0.33007 -0.32782 -0.31542 -0.31239 -0.30295 -0.29636 -0.28876 -0.24787 -0.23450 -0.22923 -0.20812 -0.20314 -0.19942 -0.09309 -0.06468 -0.01826 0.02364 0.03060 0.04386 0.05137 0.05481 0.07676 0.08530 0.09068 0.10039 0.10409 0.11255 0.11525 0.12165 0.12500 0.13018 0.13161 0.14178 0.14694 0.14957 0.14982 0.15570 0.15734 0.16080 0.17265 0.18031 0.18320 0.19951 0.20826 0.21793 0.22434 0.22665 0.23133 0.23718 0.25210 0.26386 0.27309 0.28060 0.28519 0.29013 0.29761 0.30632 0.31718 0.31934 0.32776 0.33804 0.34153 0.35344 0.35804 0.36317 0.37017 0.37859 0.38207 0.39311 0.39889 0.42138 0.42450 0.42839 0.42988 0.44315 0.44505 0.45300 0.46541 0.47088 0.48334 0.49417 0.49989 0.51720 0.52865 0.53830 0.56009 0.58076 0.59201 0.60658 0.62148 0.63752 0.64630 0.65277 0.68476 0.68799 0.69246 0.72635 0.73148 0.74832 0.75145 0.77491 0.79018 0.79724 0.80409 0.82138 0.84212 0.86088 0.86520 0.88680 0.90216 0.90633 0.92702 0.93510 0.94983 0.95800 0.97061 0.98278 0.98952 1.00483 1.00809 1.01677 1.03643 1.05835 1.06595 1.08884 1.10878 1.14200 1.15779 1.17221 1.18170 1.18893 1.24908 1.25768 1.29028 1.35245 1.37597 1.40854 1.45449 1.50445 1.59244 1.65727 1.68058 1.68441 22.31649 22.39959 22.43437 22.50828 22.54122 22.56086 22.58118 22.60056 22.62657 22.64643 22.66579 22.73470 31.46140 31.50477 41.44268 41.46960 41.51443 41.54045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.426000 -0.413913 -0.228591 -0.213263 -0.206734 -0.576184 -0.375498 -0.333427 -0.482138 -0.431435 -0.176852 0.331959 0.326210 -0.375663 -0.355785 -0.458910 0.135509 -0.208689 0.224161 0.215535 0.242591 0.188168 0.236780 0.233296 0.214621 0.233894 0.249421 0.260769 0.279063 0.201943 0.239988 0.282253 0.284331 0.161274 0.340051 0.381267 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 O O O O N N C C C C C C C C C C C C -0.085949 -0.032646 -0.228591 -0.213263 -0.206734 -0.009600 0.064197 0.097332 -0.012062 0.017080 0.072569 0.331959 0.326210 -0.114895 -0.076723 -0.016980 0.135509 -0.047415 0.00000 1.52916534e+00 -7.81025877e-01 -3.72577172e-01 1.76978386e+02 1.91398034e+00 1.93081988e+02 -1.28686637e+01 -9.07619466e+00 1.15601225e+02 -5.0628 -1.4578 -0.0007 -0.0005 -0.0003 8.5346 15.8812 19.5416 33.9507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3823 19.0155 33.9392 41.5922 49.1510 64.4985 73.1312 101.4672 122.2816 133.6883 150.1155 166.4414 186.2369 203.7488 210.6744 218.8747 270.0435 283.1212 333.8410 352.9147 361.8131 369.3007 390.6555 423.5932 499.3398 524.1494 595.0385 606.7405 632.9582 655.9281 676.7538 696.6829 710.7710 734.6097 747.1553 784.2326 797.1555 804.9923 850.8302 883.2815 897.1390 908.6128 941.8695 951.5576 961.7470 976.0200 1024.1368 1032.9917 1036.9778 1043.6374 1062.4343 1082.1070 1139.9719 1142.4714 1163.9070 1190.2978 1215.7018 1221.8136 1228.7403 1249.1801 1269.8422 1278.2319 1287.5013 1291.2516 1307.2923 1319.8172 1333.1913 1357.5271 1361.0671 1365.0667 1367.8051 1374.2464 1420.4331 1424.5135 1460.5091 1468.3054 1473.0619 1484.8055 1491.0498 1508.2151 1531.1478 1594.1560 1653.9110 1656.3249 2859.4777 2962.6848 2974.1055 2977.4406 2983.8955 3014.0004 3019.7024 3029.9868 3039.9756 3057.8468 3073.5985 3092.7117 3214.3972 3237.8968 3442.7414 3499.8982 3553.5008 3564.3438 5.2037 6.7286 7.4896 4.2507 4.8259 3.9737 6.8226 2.9090 2.2214 2.7037 3.6525 1.5112 3.3158 3.3000 1.3938 2.7907 2.9981 3.0482 2.6837 2.8290 3.8748 3.3615 3.8856 4.2511 3.0479 3.8653 1.5590 2.3141 3.6583 4.8558 4.3885 1.8304 3.2023 3.3881 1.1091 1.4538 2.0212 1.9121 4.0241 1.6330 1.4524 4.5588 2.5759 1.8276 1.7654 2.3092 2.6893 2.4508 1.4306 1.6456 2.3526 2.6616 1.3209 2.4990 1.8589 2.2810 1.3916 1.5547 1.5123 1.3230 1.4867 1.2423 1.2275 1.4296 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