Gaussian 09 GINC-KIMIK2019 CBGUSER 000245444 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:9,10,8,7,11,14,13,6,5,12,15,3,4,1,2/CRV:10.3,11.3,12.1,13.1/rA:31OOO1O1CCCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s8;s9;s3s5s11;s2s6;s1s10;s2s4s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1928.inp" -scrdir="/scratch/" chk=000245444.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245444 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 6 14 13 15 12 15 7 12 15 16 8 13 17 9 18 19 10 20 21 11 22 23 14 24 25 12 26 27 28 29 30 31 1.446 1.4535 1.4578 1.3728 1.201 1.2079 1.54 1.5406 1.5078 1.1236 1.5358 1.5385 1.1105 1.5422 1.1086 1.1026 1.5375 1.1035 1.109 1.5329 1.1038 1.1052 1.5343 1.1042 1.1031 1.512 1.1095 1.1058 1.1075 1.102 1.1013 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 7 7 7 12 12 15 1 1 1 8 8 13 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 14 14 24 9 9 9 12 12 26 3 3 5 2 2 2 6 6 28 1 1 1 10 10 30 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 14 15 12 15 16 15 16 16 8 13 17 13 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 12 26 27 26 27 27 5 11 11 6 28 29 28 29 29 10 30 31 30 31 31 4 5 5 109.999 118.4028 105.751 111.588 110.5439 112.1077 107.3789 109.3534 107.0631 106.3655 104.2207 114.0078 113.7402 110.6125 106.5135 110.626 111.3604 110.2334 111.6177 106.5451 105.4427 110.7717 111.8268 110.985 111.8571 106.0592 106.7513 111.0453 110.6592 111.5004 110.6649 106.281 105.5918 111.03 111.1817 111.2863 111.6144 106.2346 106.812 111.8015 112.6465 109.2859 110.9801 105.3415 124.5312 126.1284 109.3224 109.0415 101.9999 109.912 111.2674 113.6725 110.3069 107.9865 106.4107 104.0851 113.3165 113.9496 110.3567 122.8624 108.0263 129.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 14 6 6 6 15 15 15 13 13 12 12 12 15 15 15 16 16 16 7 7 15 15 16 16 7 7 12 12 16 16 1 1 1 13 13 13 17 17 17 1 1 1 8 8 8 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 14 14 14 13 13 13 15 15 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 8 13 17 10 30 31 6 28 29 4 5 9 18 19 9 18 19 9 18 19 3 11 3 11 3 11 2 4 2 4 2 4 10 20 21 10 20 21 10 20 21 2 28 29 2 28 29 2 28 29 11 22 23 11 22 23 11 22 23 14 24 25 14 24 25 14 24 25 12 26 27 12 26 27 12 26 27 1 30 31 1 30 31 1 30 31 3 5 3 5 3 5 -20.1466 102.1093 -140.9587 13.1675 -108.8001 134.5989 88.1567 -154.091 -37.0675 -3.8375 177.418 18.7754 -101.0276 140.6831 140.925 21.122 -97.1673 -97.1449 143.0521 24.7629 173.4307 -8.0337 51.6148 -129.8497 -68.5134 110.0221 126.4608 -52.1803 -115.1255 66.2335 3.8464 -174.7947 18.8611 -101.281 140.6442 -98.4845 141.3734 23.2986 133.4255 13.2834 -104.7914 146.6983 34.9607 -90.2975 -95.5545 152.7079 27.4497 34.1168 -77.6208 157.121 -22.7166 -144.4466 97.7714 97.3404 -24.3896 -142.1716 -144.4611 93.8089 -23.9731 -10.8017 109.934 -132.0183 109.1998 -130.0644 -12.0167 -132.5653 -11.8295 106.2182 17.6519 -101.8509 139.7478 139.0938 19.591 -98.8103 -102.8325 137.6647 19.2634 -0.8127 116.793 -115.9112 -121.381 -3.7754 123.5204 120.1225 -122.2718 5.024 172.5604 -5.9459 -66.3239 115.1698 49.4223 -129.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6746 LenP2D= 22331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.65D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00281 0.00347 0.00421 0.00518 0.00623 0.00955 0.01541 0.02169 0.02273 0.02763 0.02960 0.03598 0.03903 0.04295 0.04548 0.04816 0.04943 0.05035 0.05116 0.05217 0.05386 0.05497 0.05645 0.05699 0.05941 0.06166 0.06343 0.06536 0.06695 0.06742 0.06868 0.06934 0.07047 0.07468 0.07985 0.08642 0.09521 0.09626 0.10808 0.11048 0.11312 0.11601 0.13552 0.14365 0.14780 0.18909 0.20025 0.21317 0.21459 0.21784 0.24417 0.24982 0.25270 0.26582 0.26899 0.27155 0.27174 0.27832 0.28157 0.28921 0.29387 0.30047 0.30712 0.31322 0.32127 0.32628 0.32683 0.32849 0.32934 0.32979 0.33054 0.33135 0.33255 0.33274 0.33316 0.33359 0.33470 0.33483 0.33529 0.33607 0.35784 0.36095 0.38917 0.49896 0.87575 1.02395 RFO step: Lambda=-1.12817830D-08. 1 2 0.00040161 0.00000011 0.00000157 0.00000156 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.81726 2.81523 2.82678 2.62980 2.35838 2.37036 2.92429 2.96534 2.86643 2.09230 2.92234 2.91137 2.08868 2.93861 2.08931 2.08410 2.93175 2.08849 2.08215 2.92076 2.08400 2.09060 2.91370 2.08741 2.08436 2.89823 2.09633 2.08458 2.07982 2.08504 2.08530 2.09465 1.89851 2.05489 1.81693 2.00097 1.95256 1.94556 1.85114 1.89084 1.84964 1.85173 1.87851 2.00366 1.96523 1.90661 1.82395 1.89853 1.96032 1.92959 1.96671 1.88403 1.79758 1.91609 1.96290 1.92475 1.96261 1.89835 1.81476 1.95643 1.92505 1.96815 1.92191 1.87785 1.78553 1.92502 1.96496 1.93757 1.96209 1.88814 1.83580 1.93702 2.01543 1.87002 1.93313 1.86823 2.18679 2.20656 1.88982 1.92464 1.83022 1.90743 1.91612 1.95124 1.93047 1.85127 1.87503 1.89384 1.98707 1.94577 1.90673 2.16992 1.92817 2.18471 -0.16511 1.97227 -2.27157 -0.24937 -2.38054 1.84315 1.82968 -2.39184 -0.32188 -0.08345 3.02951 0.51900 -1.54228 2.65644 2.64902 0.58773 -1.49673 -1.47236 2.74955 0.66508 2.96240 -0.18496 0.79615 -2.35120 -1.25835 1.87749 2.55191 -0.61860 -1.67282 1.43985 0.35758 -2.81293 0.50766 -1.54230 2.62472 -1.52990 2.70334 0.58717 2.55692 0.50697 -1.60919 2.89318 0.88507 -1.26417 -1.35365 2.92142 0.77218 0.87278 -1.13533 2.99862 -0.66605 -2.79716 1.39400 1.37389 -0.75721 -2.84924 -2.79931 1.35277 -0.73927 -0.64396 1.41838 -2.75399 1.39987 -2.82098 -0.71016 -2.76122 -0.69888 1.41193 0.54345 -1.47319 2.68011 2.66678 0.65014 -1.47975 -1.51876 2.74779 0.61790 0.55683 2.61490 -1.50147 -1.49657 0.56150 2.72832 2.66885 -1.55627 0.61055 2.91271 -0.22304 -1.30810 1.83933 0.72378 -2.41197 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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0.00006 -0.00001 0.00006 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00009 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00003 0.00008 -0.00003 0.00002 -0.00004 -0.00006 0.00016 -0.00001 0.00005 0.00002 -0.00016 0.00002 -0.00003 0.00006 -0.00007 0.00000 0.00002 -0.00012 -0.00004 0.00008 0.00002 -0.00002 0.00008 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00005 -0.00003 0.00004 0.00008 -0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00003 -0.00009 0.00008 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00005 -0.00003 -0.00001 0.00003 -0.00080 -0.00069 -0.00080 0.00058 0.00053 0.00050 -0.00028 -0.00038 -0.00039 0.00010 0.00006 -0.00011 -0.00002 -0.00006 -0.00017 -0.00008 -0.00012 -0.00017 -0.00008 -0.00012 0.00021 0.00018 0.00026 0.00023 0.00031 0.00028 0.00007 0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00070 0.00076 0.00064 0.00051 0.00057 0.00045 0.00067 0.00073 0.00061 -0.00042 -0.00036 -0.00036 -0.00035 -0.00029 -0.00030 -0.00041 -0.00035 -0.00036 0.00000 -0.00003 -0.00005 -0.00007 -0.00009 -0.00011 -0.00009 -0.00012 -0.00014 -0.00033 -0.00028 -0.00028 -0.00043 -0.00038 -0.00038 -0.00034 -0.00029 -0.00029 0.00010 0.00010 0.00009 0.00011 0.00010 0.00009 0.00016 0.00015 0.00014 -0.00014 -0.00011 -0.00006 -0.00011 -0.00009 -0.00003 -0.00014 -0.00012 -0.00007 -0.00021 -0.00018 -0.00024 -0.00021 -0.00022 -0.00019 2.81707 2.81529 2.82677 2.62986 2.35839 2.37035 2.92427 2.96538 2.86644 2.09229 2.92234 2.91146 2.08869 2.93864 2.08930 2.08410 2.93174 2.08850 2.08214 2.92075 2.08400 2.09059 2.91371 2.08742 2.08435 2.89821 2.09633 2.08458 2.07983 2.08504 2.08528 2.09466 1.89852 2.05484 1.81693 2.00095 1.95265 1.94552 1.85116 1.89081 1.84958 1.85189 1.87850 2.00372 1.96526 1.90644 1.82397 1.89849 1.96038 1.92952 1.96671 1.88404 1.79745 1.91605 1.96298 1.92477 1.96259 1.89843 1.81474 1.95643 1.92502 1.96818 1.92189 1.87788 1.78547 1.92499 1.96500 1.93765 1.96206 1.88814 1.83579 1.93699 2.01546 1.87004 1.93311 1.86824 2.18677 2.20657 1.88983 1.92469 1.83019 1.90740 1.91604 1.95132 1.93048 1.85127 1.87504 1.89380 1.98711 1.94572 1.90677 2.16989 1.92817 2.18474 -0.16591 1.97158 -2.27237 -0.24879 -2.38001 1.84365 1.82940 -2.39221 -0.32228 -0.08336 3.02958 0.51889 -1.54230 2.65638 2.64885 0.58765 -1.49685 -1.47253 2.74947 0.66496 2.96260 -0.18478 0.79642 -2.35097 -1.25804 1.87777 2.55198 -0.61856 -1.67280 1.43984 0.35759 -2.81296 0.50836 -1.54153 2.62536 -1.52939 2.70391 0.58762 2.55759 0.50770 -1.60859 2.89276 0.88471 -1.26454 -1.35400 2.92113 0.77189 0.87237 -1.13568 2.99826 -0.66606 -2.79719 1.39395 1.37383 -0.75731 -2.84935 -2.79941 1.35265 -0.73940 -0.64429 1.41810 -2.75427 1.39943 -2.82136 -0.71054 -2.76156 -0.69917 1.41165 0.54356 -1.47308 2.68020 2.66689 0.65025 -1.47966 -1.51860 2.74794 0.61804 0.55669 2.61479 -1.50153 -1.49668 0.56141 2.72828 2.66871 -1.55639 0.61049 2.91250 -0.22322 -1.30834 1.83912 0.72356 -2.41216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.001717 0.000402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.666932e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 6 14 13 15 12 15 7 12 15 16 8 13 17 9 18 19 10 20 21 11 22 23 14 24 25 12 26 27 28 29 30 31 1.4908 1.4898 1.4959 1.3916 1.248 1.2543 1.5475 1.5692 1.5168 1.1072 1.5464 1.5406 1.1053 1.555 1.1056 1.1029 1.5514 1.1052 1.1018 1.5456 1.1028 1.1063 1.5419 1.1046 1.103 1.5337 1.1093 1.1031 1.1006 1.1034 1.1035 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 7 7 7 12 12 15 1 1 1 8 8 13 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 14 14 24 9 9 9 12 12 26 3 3 5 2 2 2 6 6 28 1 1 1 10 10 30 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 14 15 12 15 16 15 16 16 8 13 17 13 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 12 26 27 26 27 27 5 11 11 6 28 29 28 29 29 10 30 31 30 31 31 4 5 5 108.7768 117.7366 104.1023 114.6473 111.8737 111.4721 106.0622 108.3373 105.9763 106.0963 107.6306 114.8015 112.5996 109.2405 104.5047 108.7776 112.3182 110.5574 112.6841 107.9467 102.9935 109.7837 112.4658 110.2801 112.4493 108.7677 103.9779 112.0953 110.297 112.7666 110.1173 107.593 102.3032 110.2953 112.5841 111.0148 112.4193 108.1825 105.1838 110.9828 115.4758 107.1442 110.7603 107.0416 125.2938 126.4264 108.2789 110.274 104.8639 109.2877 109.7859 111.7977 110.6075 106.0702 107.4315 108.5092 113.8508 111.4846 109.2473 124.3273 110.4761 125.1744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 6 6 6 15 15 15 13 13 12 12 12 15 15 15 16 16 16 7 7 15 15 16 16 7 7 12 12 16 16 1 1 1 13 13 13 17 17 17 1 1 1 8 8 8 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 26 26 27 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 6 6 6 14 14 14 13 13 13 15 15 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 8 13 17 10 30 31 6 28 29 4 5 9 18 19 9 18 19 9 18 19 3 11 3 11 3 11 2 4 2 4 2 4 10 20 21 10 20 21 10 20 21 2 28 29 2 28 29 2 28 29 11 22 23 11 22 23 11 22 23 14 24 25 14 24 25 14 24 25 12 26 27 12 26 27 12 26 27 1 30 31 1 30 31 1 30 31 3 5 3 5 3 -9.46 113.0026 -130.1516 -14.2879 -136.3951 105.6047 104.8329 -137.0421 -18.4426 -4.7816 173.5784 29.7364 -88.3664 152.2026 151.7774 33.6747 -85.7563 -84.3598 157.5375 38.1065 169.7328 -10.5972 45.6162 -134.7138 -72.098 107.572 146.2139 -35.443 -95.8457 82.4974 20.4877 -161.1693 29.0866 -88.3671 150.3855 -87.6566 154.8897 33.6424 146.501 29.0473 -92.2 165.767 50.7105 -72.4318 -77.5584 167.3851 44.2428 50.0069 -65.0496 171.8081 -38.162 -160.2652 79.8702 78.7182 -43.385 -163.2496 -160.3889 77.5079 -42.3568 -36.8963 81.2672 -157.7921 80.2064 -161.6301 -40.6894 -158.2064 -40.043 80.8977 31.1376 -84.4073 153.5591 152.7952 37.2504 -84.7832 -87.0185 157.4366 35.403 31.9042 149.8227 -86.0276 -85.7472 32.1713 156.321 152.9138 -89.1677 34.982 166.886 -12.7793 -74.9489 105.3859 41.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:9,10,8,7,11,14,13,6,5,12,15,3,4,1,2/CRV:10.3,11.3,12.1,13.1/rA:31OOO1O1CCCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s8;s9;s3s5s11;s2s6;s1s10;s2s4s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589385 0.000000 7.072909 3.617792 0.000000 4.640683 2.267855 3.571429 0.000000 5.785139 2.332158 2.431787 2.455493 0.000000 1.445997 2.440408 5.943897 3.313695 4.456700 0.000000 6.535128 3.496031 3.613316 3.053946 1.539976 5.121882 0.000000 2.398473 3.347439 6.419616 3.131812 4.893647 1.535756 5.260504 0.000000 8.004756 4.757470 3.607125 4.155509 2.469801 6.597786 1.542173 6.707113 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85940 0.94432 0.89360 1.00415 1.24400 1.18213 0.20539 0.39691 0.41221 1.13236 0.85928 0.95147 0.87733 1.05341 1.21901 1.16906 0.22058 0.43468 0.31416 1.13245 0.85919 0.97856 0.82401 1.28412 1.06978 1.05284 0.40878 0.23944 0.28175 1.13243 0.85923 0.97218 0.82974 1.24809 1.05110 1.11959 0.39373 0.32159 0.28558 1.17423 0.81399 0.72482 0.63586 0.86649 0.88429 0.92079 0.06142 0.08907 0.13363 1.17446 0.81402 0.75170 0.52508 0.76475 0.93477 0.85215 0.00048 0.15665 0.03889 1.17427 0.81425 0.72274 0.63516 0.87557 0.91123 0.88353 0.10865 0.21218 0.14818 1.17425 0.81421 0.72516 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70.9775 32.8160 -23.4786 11.7501 9.6339 -52.8362 28.4320 11.5849 -8.2766 -18.2945 -4642.2359 -467.5987 -570.2311 36.7251 241.3323 144.3150 -74.3135 182.8165 -60.7015 -919.9821 -967.4648 -179.1165 -20.5734 48.7157 33.9007 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 0 196.11529999999993 AuxInfo=1/0/N:9,10,8,7,11,14,13,6,5,12,15,3,4,1,2/CRV:10.3,11.3,12.1,13.1/rA:31OOO1O1CCCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s8;s9;s3s5s11;s2s6;s1s10;s2s4s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745580 0.000000 6.841243 3.383285 0.000000 4.790393 2.340672 3.738156 0.000000 6.039005 2.390464 2.506553 2.462989 0.000000 1.490830 2.491642 5.803938 3.665045 4.673820 0.000000 7.077601 3.707157 3.662390 3.000282 1.547467 5.660309 0.000000 2.425521 3.228350 6.450156 3.480851 4.873451 1.546435 5.468063 0.000000 8.429773 4.842467 3.651150 4.270699 2.453205 7.032780 1.555043 6.977090 0.000000 2.422476 4.267510 7.256785 4.080481 5.974534 2.424295 6.554620 1.551414 8.047546 0.000000 8.346287 4.685959 2.486510 4.184244 2.514788 7.073892 2.442977 7.251519 1.545598 8.177615 0.000000 6.967623 3.296402 1.248001 3.272664 1.569188 5.752296 2.457706 6.141057 2.445967 7.068726 1.533676 0.000000 2.422750 1.495866 4.439171 2.811674 3.790464 1.540631 4.998189 2.600730 6.213497 3.244612 5.972996 4.565322 0.000000 1.489755 4.705332 7.774325 5.116797 6.789813 2.423166 7.610092 2.409077 9.053322 1.541862 9.056710 7.788856 3.400037 0.000000 4.707331 1.391631 3.019182 1.254342 1.516849 3.418407 2.579392 3.606734 3.798307 4.551545 3.714067 2.550634 2.472231 5.362650 0.000000 6.013042 2.401896 2.871515 3.300323 1.107198 4.620611 2.212962 4.999302 2.921990 6.267758 3.121178 2.156305 3.896375 6.924680 2.140902 0.000000 2.107697 2.654732 5.965386 4.295254 4.749644 1.105283 5.767537 2.219641 7.080031 3.358797 7.214011 5.889626 2.171975 3.213822 3.760220 4.438083 0.000000 7.057578 3.977261 4.040807 2.570339 2.172209 5.716086 1.105613 5.326766 2.201811 6.210889 2.842593 2.923264 5.046932 7.399531 2.650550 3.082617 6.017917 0.000000 7.125048 4.012269 4.576958 3.537014 2.215206 5.656077 1.102857 5.320941 2.226482 6.538716 3.420528 3.408827 5.280420 7.617431 3.080168 2.470928 5.636027 1.786086 0.000000 2.912657 3.973781 7.262672 4.391823 5.490662 2.183994 5.963536 1.105179 7.484059 2.194743 7.928713 6.874253 3.501365 2.816752 4.400865 5.467636 2.401572 5.907781 5.619352 0.000000 3.358921 2.916359 5.875407 2.652452 4.083524 2.215335 4.491449 1.101825 6.024997 2.219553 6.382788 5.406274 2.730068 3.383562 2.888074 4.350526 2.807223 4.277236 4.354013 1.794155 0.000000 9.255734 5.780958 4.571626 4.873962 3.424600 7.861090 2.219111 7.641733 1.102804 8.642293 2.219066 3.396799 7.088089 9.759591 4.624589 3.971743 7.966772 2.477670 2.714142 8.126943 6.624544 0.000000 8.783414 5.160904 4.027456 5.026922 2.861171 7.353041 2.198994 7.392913 1.106295 8.596407 2.188372 2.920377 6.617569 9.516582 4.340374 2.909731 7.234198 3.101690 2.478037 7.792652 6.503780 1.782577 0.000000 2.901356 4.145763 6.772421 3.541850 5.712191 2.842287 6.295578 2.194511 7.724546 1.104610 7.711209 6.636739 3.119861 2.195230 4.230395 6.173241 3.908306 5.830621 6.449906 3.091603 2.458142 8.281609 8.383224 0.000000 3.365746 5.212382 8.168612 4.770677 6.711203 3.397675 7.092022 2.222120 8.617744 1.102994 8.875578 7.877288 4.307885 2.211593 5.351113 7.034807 4.209269 6.666413 6.977917 2.463999 2.735996 9.115025 9.186380 1.788054 0.000000 8.601310 5.117663 2.889327 4.147429 3.117343 7.401656 2.901805 7.475768 2.201689 8.227265 1.109332 2.141454 6.242028 9.181482 3.998688 3.946907 7.694002 2.876122 3.954803 8.234759 6.570731 2.458675 3.088209 7.635754 8.882728 0.000000 9.144638 5.440993 2.761560 5.201575 3.378841 7.898366 3.420414 8.200436 2.252207 9.154221 1.103110 2.183660 6.747481 9.950405 4.633738 3.747711 7.963047 3.920887 4.293193 8.864844 7.378013 2.797972 2.479354 8.694503 9.894007 1.778968 0.000000 2.580358 2.072092 4.486498 3.709860 4.362322 2.175497 5.730904 3.527577 6.793434 4.035333 6.377663 4.880463 1.100591 3.810491 3.232868 4.335040 2.536996 5.877745 6.075764 4.333704 3.799727 7.735998 7.122809 3.918970 5.131202 6.691644 7.020037 0.000000 2.793272 2.131984 4.518127 2.386667 4.008813 2.203035 5.075608 2.777520 6.293234 2.981640 5.962047 4.645434 1.103357 3.362924 2.541262 4.394513 3.100338 4.893833 5.482697 3.840789 2.764369 7.067042 6.863722 2.494972 4.015035 6.032339 6.801035 1.812046 0.000000 2.102854 5.301433 8.114229 5.574257 7.405324 3.247111 8.278046 3.367091 9.673778 2.229575 9.535674 8.248839 3.878048 1.103492 5.925971 7.620706 4.100754 7.996904 8.396951 3.891274 4.227141 10.370914 10.202158 2.450390 2.798270 9.571793 10.411584 4.121629 3.632221 0.000000 2.120484 5.491059 8.695144 6.011915 7.556278 3.047084 8.314519 2.887213 9.792527 2.204060 9.909579 8.657163 4.282240 1.108443 6.195829 7.596214 3.563071 8.147566 8.196857 2.869096 3.943575 10.491558 10.191127 3.093414 2.447429 10.089353 10.806224 4.661230 4.389567 1.803541 0.000000 1.6077028 0.2528384 0.2352340 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6714 LenP2D= 22200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.54D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.398768357739 -728.502259087277 -0.103490729538 -728.601184845952 -0.098925758675 -727.984355310135 0.616829535817 -728.658935599550 -0.674580289415 -728.712613483091 -0.053677883541 -728.720003297187 -0.007389814096 -728.720364268225 -0.000360971038 -728.720380992031 -0.000016723807 -728.720386948497 -0.000005956466 -728.720410115526 -0.000023167029 -728.720410500088 -0.000000384562 -728.720410444220 0.000000055868 -728.720410530819 -0.000000086599 -728.720410539399 -0.000000008579 -728.720410539765 -0.000000000366 -728.720410539823 -0.000000000058 -728.720410539811 0.000000000011 -728.720410540 18 7.261385988093e+02 -3.751399132972e+03 1.272799426154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87106578e-01 -8.48354822e-01 -9.89913350e-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 8 8 8 8 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 -0.007832126 -0.011029284 0.010911502 0.009571427 -0.005409073 0.015669200 0.001493694 0.062592136 0.047208667 -0.011415061 0.036400688 -0.057594014 -0.001042076 -0.013919037 0.001076876 0.005423878 -0.000940297 0.006172130 -0.006831651 -0.005565507 -0.007612947 0.010304225 -0.005328902 -0.014796196 0.009856415 -0.007874651 -0.006147518 -0.007931323 0.009374319 -0.009477610 0.013687556 -0.000540840 -0.009220294 -0.000240863 -0.048687092 -0.036047606 -0.001337366 -0.002363824 0.010468520 -0.010534031 0.001062914 0.007772289 0.018164315 -0.032687436 0.050020301 -0.001610416 0.008310435 -0.008416563 0.006925999 0.004878345 -0.001826746 0.000987495 0.002084801 0.002748276 -0.000394583 -0.000482833 -0.000206902 -0.001778679 -0.001702075 0.001622848 -0.003361190 -0.002769158 0.004058188 0.000111153 -0.001010195 0.000131264 -0.000255733 0.000517036 0.001343142 0.000244251 0.000395880 0.001335948 -0.000207077 -0.000516331 0.000260916 -0.002429640 0.000683070 0.001766200 -0.001228118 0.002170238 0.001594082 -0.005742291 -0.000237639 -0.005159437 -0.001969674 0.001593935 -0.002263151 -0.005441421 0.005866441 -0.002608974 -0.005187089 0.005133937 -0.002782392 0.062592136 0.015174577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.742597670078 -728.742674007232 -0.000076337153 -728.742673347665 0.000000659567 -728.742771766043 -0.000098418378 -728.742770701846 0.000001064197 -728.742772150999 -0.000001449153 -728.742772152740 -0.000000001741 -728.742772164846 -0.000000012106 -728.742772166334 -0.000000001487 -728.742772166391 -0.000000000057 -728.742772166419 -0.000000000029 -728.742772166 11 7.253059801545e+02 -3.726909669321e+03 1.261070281234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 -18.811036 -18.771674 -18.766731 -18.758112 -10.036026 -10.005185 -9.952966 -9.949809 -9.940458 -9.933283 -9.917135 -9.914082 -9.912815 -9.903897 -9.903006 -1.011897 -0.969646 -0.936914 -0.927924 -0.780171 -0.719873 -0.705897 -0.683773 -0.641012 -0.624084 -0.554730 -0.537723 -0.532182 -0.511653 -0.488881 -0.470509 -0.446062 -0.438502 -0.427531 -0.423500 -0.408449 -0.404495 -0.389534 -0.380171 -0.376623 -0.373569 -0.360662 -0.354688 -0.342885 -0.333835 -0.321045 -0.317017 -0.313402 -0.311924 -0.303695 -0.301414 -0.290523 -0.267545 -0.260774 -0.236769 -0.211954 -0.200482 -0.079399 -0.052968 0.030724 0.072129 0.072862 0.086566 0.092691 0.098453 0.104472 0.106814 0.111109 0.113655 0.124761 0.126715 0.130975 0.145281 0.146526 0.152660 0.158453 0.170921 0.175180 0.181649 0.185350 0.192493 0.199543 0.202287 0.210381 0.220336 0.224268 0.229542 0.236047 0.243520 0.252009 0.258439 0.267862 0.269757 0.277194 0.284236 0.294197 0.310420 0.318778 0.334611 0.343305 0.351134 0.355925 0.357676 0.366808 0.383158 0.396237 0.400263 0.405364 0.409632 0.422832 0.431563 0.443043 0.450192 0.461750 0.469021 0.475848 0.488349 0.491294 0.505578 0.510679 0.523267 0.533818 0.559382 0.604480 0.618508 0.710202 0.720802 0.769274 0.776587 0.793846 0.809110 0.845780 0.851817 0.859226 0.882908 0.890883 0.905998 0.912274 0.920194 0.953095 0.954867 0.970185 0.979333 0.993663 1.032276 1.042199 1.063146 1.078141 1.088451 1.093042 1.113395 1.122897 1.147154 1.152100 1.169688 1.204451 1.208093 1.240138 1.299628 1.322384 1.334127 1.372213 1.456147 1.636684 1.716033 1.742542 1.768697 22.361521 22.439330 22.493580 22.518479 22.530476 22.593158 22.612628 22.616243 22.639480 22.652724 22.660325 41.507169 41.522690 41.542953 41.559628 29.115529 29.116525 29.116960 29.118265 15.956571 15.956621 15.959629 15.957484 15.959660 15.954670 15.955900 15.958255 15.957556 15.957656 15.956847 2.483773 2.672456 2.735629 2.449944 1.419884 1.646460 1.529018 1.535366 1.569750 1.623504 1.576751 1.444650 1.477220 1.494044 1.590738 1.109236 1.102124 1.230098 1.523187 1.734416 1.635768 1.367662 1.245484 1.544399 1.586855 1.408191 1.459398 1.536349 1.727859 1.509258 1.375121 1.558632 1.397942 1.687043 1.241936 1.445910 1.596136 2.155141 2.283392 2.418124 2.276712 2.249298 2.029247 2.303621 2.292097 1.537070 1.146038 1.338617 1.227829 1.455710 1.171778 1.470140 1.379083 1.218018 1.198849 1.621563 1.201919 1.585920 1.560678 1.419074 1.558307 1.319194 1.227356 1.117229 1.504692 1.492817 1.487198 1.301178 1.502503 1.475829 1.406413 1.747741 1.596569 1.655764 1.396402 1.372551 1.238466 1.664113 1.582847 1.515455 1.562580 1.428547 1.646497 1.820755 1.706356 1.817437 2.415459 2.095364 1.983293 1.735763 2.190660 2.176304 2.110055 2.046329 2.243774 2.697320 2.118892 1.884668 1.708429 1.711468 2.050365 1.886853 1.921661 2.655748 1.997649 2.482819 2.517092 1.989431 2.000128 2.384390 2.433411 2.626400 2.416136 2.547784 2.528836 2.716513 2.838007 2.589146 2.744393 2.938455 2.820297 2.945832 2.857613 2.914565 2.960099 2.952242 3.119403 2.889352 2.956625 3.027562 2.806271 2.836807 2.869490 2.576155 2.606389 2.794249 2.790029 2.680674 2.702429 2.713349 2.773087 2.819322 2.737693 3.087669 2.724822 2.817378 2.748891 3.006449 5.116000 5.122160 5.306259 5.153047 57.412272 57.412872 57.407103 57.408857 57.407464 57.400499 57.392677 57.398378 57.380697 57.373112 57.376361 105.848274 105.844851 105.845010 105.840344 7.253059801545D+02 PT3302.200S Thu Feb 1 12:56:17 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O 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 -0.274471 -0.231335 -0.130926 -0.213261 -0.304594 -0.012952 -0.485743 -0.506164 -0.430281 -0.482122 -0.514512 0.114142 -0.354937 -0.303216 0.246553 0.294599 0.247828 0.249165 0.236953 0.228030 0.284054 0.229449 0.226827 0.233972 0.239115 0.256111 0.258787 0.250292 0.224284 0.208181 0.216169 0.00000 -10.00519 -9.95297 -9.94981 -9.94046 -9.93328 -9.91714 -9.91408 -9.91281 -9.90390 -9.90301 -1.01190 -0.96965 -0.93691 -0.92792 -0.78017 -0.71987 -0.70590 -0.68377 -0.64101 -0.62408 -0.55473 -0.53772 -0.53218 -0.51165 -0.48888 -0.47051 -0.44606 -0.43850 -0.42753 -0.42350 -0.40845 -0.40450 -0.38953 -0.38017 -0.37662 -0.37357 -0.36066 -0.35469 -0.34289 -0.33384 -0.32105 -0.31702 -0.31340 -0.31192 -0.30370 -0.30141 -0.29052 -0.26754 -0.26077 -0.23677 -0.21195 -0.20048 -0.07940 -0.05297 0.03072 0.07213 0.07286 0.08657 0.09269 0.09845 0.10447 0.10681 0.11111 0.11366 0.12476 0.12672 0.13097 0.14528 0.14653 0.15266 0.15845 0.17092 0.17518 0.18165 0.18535 0.19249 0.19954 0.20229 0.21038 0.22034 0.22427 0.22954 0.23605 0.24352 0.25201 0.25844 0.26786 0.26976 0.27719 0.28424 0.29420 0.31042 0.31878 0.33461 0.34330 0.35113 0.35592 0.35768 0.36681 0.38316 0.39624 0.40026 0.40536 0.40963 0.42283 0.43156 0.44304 0.45019 0.46175 0.46902 0.47585 0.48835 0.49129 0.50558 0.51068 0.52327 0.53382 0.55938 0.60448 0.61851 0.71020 0.72080 0.76927 0.77659 0.79385 0.80911 0.84578 0.85182 0.85923 0.88291 0.89088 0.90600 0.91227 0.92019 0.95310 0.95487 0.97018 0.97933 0.99366 1.03228 1.04220 1.06315 1.07814 1.08845 1.09304 1.11339 1.12290 1.14715 1.15210 1.16969 1.20445 1.20809 1.24014 1.29963 1.32238 1.33413 1.37221 1.45615 1.63668 1.71603 1.74254 1.76870 22.36152 22.43933 22.49358 22.51848 22.53048 22.59316 22.61263 22.61624 22.63948 22.65272 22.66033 41.50717 41.52269 41.54295 41.55963 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 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0.00823 -0.00424 0.01918 -0.00277 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85933 0.94968 0.91048 1.03158 1.24953 1.11142 0.25638 0.40357 0.36939 1.13242 0.85925 0.95252 0.89800 1.06517 1.20505 1.14164 0.26286 0.42742 0.30539 1.13255 0.85911 0.98224 0.84841 1.30726 1.02232 1.03648 0.42673 0.29792 0.25131 1.13253 0.85915 0.97563 0.85352 1.23212 1.04485 1.10000 0.41373 0.31689 0.31728 1.17426 0.81399 0.72447 0.63889 0.85797 0.89587 0.90444 0.05268 0.13515 0.09538 1.17450 0.81406 0.74970 0.53898 0.76516 0.88507 0.88200 -0.01083 0.14501 0.08038 1.17428 0.81426 0.72270 0.63997 0.85754 0.93588 0.86912 0.08682 0.25061 0.11683 1.17429 0.81422 0.72598 0.64253 0.91342 0.89296 0.86223 0.20176 0.12427 0.11425 1.17429 0.81429 0.72390 0.62308 0.86371 0.88286 0.91258 0.09331 0.13281 0.20010 1.17429 0.81428 0.72741 0.62122 0.88068 0.89222 0.89227 0.16785 0.15510 0.15092 1.17426 0.81421 0.72771 0.63332 0.89445 0.89455 0.89445 0.16517 0.14263 0.15678 1.17477 0.81381 0.79998 0.37394 0.88209 0.73524 0.79539 0.07711 0.11632 0.09467 1.17446 0.81405 0.75368 0.63174 0.71584 0.87858 0.98382 0.03332 0.13225 0.21194 1.17446 0.81423 0.74832 0.60184 0.86169 0.94489 0.76489 0.09846 0.20721 0.07579 1.17464 0.81387 0.80551 0.25253 0.85801 0.79111 0.78502 0.07961 0.12749 0.07248 0.50451 0.20603 0.51789 0.24504 0.50953 0.24350 0.51462 0.25180 0.51431 0.26525 0.51159 0.23084 0.51390 0.25553 0.51427 0.26973 0.51346 0.24961 0.51237 0.25415 0.50308 0.24714 0.50780 0.23275 0.51235 0.23457 0.50937 0.25342 0.51666 0.26118 0.51597 0.28343 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 O O O O 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 -0.273797 -0.249720 -0.164325 -0.245698 -0.293103 -0.024027 -0.468011 -0.465923 -0.420932 -0.476242 -0.497510 0.136684 -0.329663 -0.291785 0.239720 0.289462 0.237065 0.246966 0.233574 0.220431 0.257572 0.230573 0.215997 0.236935 0.233480 0.249787 0.259450 0.253072 0.237209 0.222158 0.200602 0.00000 2.21267576e-01 -1.07423306e+00 -1.27415054e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5624 -2.7304 -3.2386 4.2732 -76.4618 -86.8711 -97.4279 -6.2539 0.2537 -0.6441 10.4585 0.0492 -10.5076 -6.2539 0.2537 -0.6441 77.0782 37.3058 -35.8598 15.4781 2.7063 -68.2855 30.7587 6.8583 -7.5930 -6.6989 -4692.6086 -411.3304 -682.9286 147.5717 336.7381 200.6074 -88.9071 232.8615 -90.9332 -880.0205 -1046.9664 -184.6590 -58.4013 63.2748 63.3991 0 -728.7427722 8.473E-9 1.22E-5 7.7756207,0.0365505,-7.8121713,-4.649653,0.1886286,-0.4788734 C01 [X(C11H16O4)] 0.2212676 -1.0742331 -1.2741505 @ 0.000038926 -0.000039098 -0.000011509 -0.000002066 0.000000137 0.000018595 -0.000002356 -0.000012703 0.000006482 0.000008388 0.000000976 0.000014320 0.000003824 -0.000012575 0.000000052 -0.000064289 0.000032883 0.000013103 -0.000013435 -0.000005405 0.000004034 0.000005245 -0.000003831 -0.000006293 0.000010153 0.000004551 -0.000013319 0.000002372 0.000010223 0.000002749 -0.000000463 -0.000004027 0.000007465 0.000010464 -0.000002563 0.000006557 0.000016270 -0.000007801 -0.000004330 -0.000015937 0.000018457 -0.000007162 -0.000006736 -0.000000251 -0.000026442 -0.000005609 -0.000000821 -0.000005903 0.000010083 0.000000692 -0.000001724 0.000003652 0.000007366 0.000001305 -0.000001031 0.000003723 -0.000009964 -0.000009634 0.000002507 -0.000003004 -0.000005613 0.000009197 -0.000005496 -0.000000443 0.000000417 -0.000000205 -0.000005261 -0.000003654 -0.000001749 0.000007299 0.000010717 0.000002985 0.000003679 0.000015392 0.000000766 0.000001155 -0.000005395 0.000005170 0.000000518 -0.000006322 0.000004120 -0.000005036 -0.000010323 0.000006198 0.000007886 0.000001079 0.000003585 0.000007393 -0.000003046 0.000006147 0.000000603 -0.000000501 -0.000006533 196.11529999999993 AuxInfo=1/0/N:9,10,8,7,11,14,13,6,5,12,15,3,4,1,2/CRV:10.3,11.3,12.1,13.1/rA:31OOO1O1CCCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s8;s9;s3s5s11;s2s6;s1s10;s2s4s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000245444 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:9,10,8,7,11,14,13,6,5,12,15,3,4,1,2/CRV:10.3,11.3,12.1,13.1/rA:31OOO1O1CCCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s8;s9;s3s5s11;s2s6;s1s10;s2s4s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2858.inp" -scrdir="/scratch/" chk=000245444-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 000245444 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000284 0.000074 0.080171 0.030928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.528620e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.7906118183 182 424 182 57 57 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 31 31 31 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 0 196.11529999999993 AuxInfo=1/0/N:9,10,8,7,11,14,13,6,5,12,15,3,4,1,2/CRV:10.3,11.3,12.1,13.1/rA:31OOO1O1CCCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s8;s9;s3s5s11;s2s6;s1s10;s2s4s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745580 0.000000 6.841243 3.383284 0.000000 4.790393 2.340672 3.738157 0.000000 6.039004 2.390464 2.506553 2.462989 0.000000 1.490830 2.491642 5.803938 3.665045 4.673820 0.000000 7.077601 3.707157 3.662390 3.000283 1.547467 5.660310 0.000000 2.425521 3.228351 6.450156 3.480852 4.873452 1.546434 5.468063 0.000000 8.429773 4.842466 3.651150 4.270699 2.453205 7.032780 1.555042 6.977090 0.000000 2.422477 4.267510 7.256785 4.080481 5.974534 2.424294 6.554620 1.551414 8.047546 0.000000 8.346287 4.685959 2.486510 4.184245 2.514788 7.073892 2.442977 7.251520 1.545599 8.177615 0.000000 6.967623 3.296402 1.248002 3.272664 1.569188 5.752296 2.457706 6.141057 2.445967 7.068726 1.533676 0.000000 2.422749 1.495867 4.439171 2.811674 3.790464 1.540631 4.998189 2.600730 6.213497 3.244611 5.972997 4.565322 0.000000 1.489755 4.705332 7.774325 5.116797 6.789813 2.423165 7.610092 2.409077 9.053322 1.541863 9.056710 7.788857 3.400037 0.000000 4.707331 1.391631 3.019181 1.254343 1.516849 3.418407 2.579392 3.606735 3.798307 4.551545 3.714067 2.550634 2.472231 5.362651 0.000000 6.013042 2.401896 2.871514 3.300324 1.107198 4.620611 2.212962 4.999302 2.921989 6.267757 3.121177 2.156305 3.896375 6.924680 2.140902 0.000000 2.107697 2.654732 5.965386 4.295254 4.749644 1.105284 5.767537 2.219641 7.080030 3.358797 7.214011 5.889626 2.171975 3.213822 3.760221 4.438083 0.000000 7.057578 3.977261 4.040808 2.570339 2.172210 5.716086 1.105614 5.326766 2.201811 6.210888 2.842593 2.923264 5.046932 7.399531 2.650550 3.082618 6.017917 0.000000 7.125048 4.012269 4.576958 3.537014 2.215206 5.656077 1.102857 5.320941 2.226482 6.538716 3.420528 3.408827 5.280420 7.617431 3.080168 2.470929 5.636027 1.786087 0.000000 2.912657 3.973782 7.262673 4.391823 5.490662 2.183994 5.963536 1.105179 7.484059 2.194744 7.928714 6.874253 3.501366 2.816753 4.400866 5.467636 2.401572 5.907781 5.619352 0.000000 3.358921 2.916360 5.875408 2.652452 4.083524 2.215334 4.491449 1.101825 6.024997 2.219553 6.382788 5.406275 2.730068 3.383562 2.888075 4.350526 2.807223 4.277236 4.354013 1.794155 0.000000 9.255734 5.780959 4.571626 4.873963 3.424600 7.861090 2.219111 7.641734 1.102805 8.642293 2.219067 3.396800 7.088089 9.759591 4.624589 3.971743 7.966772 2.477670 2.714143 8.126943 6.624544 0.000000 8.783414 5.160904 4.027455 5.026922 2.861171 7.353040 2.198993 7.392913 1.106295 8.596406 2.188372 2.920376 6.617570 9.516582 4.340373 2.909731 7.234198 3.101690 2.478037 7.792652 6.503780 1.782577 0.000000 2.901356 4.145764 6.772421 3.541850 5.712191 2.842286 6.295578 2.194511 7.724546 1.104609 7.711210 6.636740 3.119861 2.195230 4.230395 6.173241 3.908306 5.830621 6.449906 3.091604 2.458142 8.281609 8.383224 0.000000 3.365746 5.212382 8.168613 4.770677 6.711204 3.397675 7.092022 2.222120 8.617744 1.102995 8.875578 7.877288 4.307885 2.211594 5.351114 7.034807 4.209269 6.666413 6.977918 2.464000 2.735996 9.115026 9.186380 1.788054 0.000000 8.601310 5.117663 2.889327 4.147430 3.117343 7.401656 2.901805 7.475769 2.201689 8.227265 1.109332 2.141454 6.242029 9.181483 3.998688 3.946907 7.694002 2.876123 3.954803 8.234760 6.570732 2.458676 3.088208 7.635755 8.882729 0.000000 9.144639 5.440993 2.761560 5.201576 3.378841 7.898366 3.420414 8.200437 2.252208 9.154221 1.103111 2.183661 6.747482 9.950406 4.633738 3.747712 7.963047 3.920888 4.293194 8.864844 7.378014 2.797972 2.479354 8.694504 9.894008 1.778968 0.000000 2.580358 2.072092 4.486498 3.709859 4.362322 2.175497 5.730904 3.527577 6.793433 4.035333 6.377663 4.880463 1.100590 3.810491 3.232868 4.335040 2.536995 5.877745 6.075764 4.333704 3.799727 7.735998 7.122809 3.918970 5.131203 6.691645 7.020038 0.000000 2.793272 2.131985 4.518127 2.386667 4.008814 2.203035 5.075608 2.777520 6.293234 2.981640 5.962048 4.645434 1.103357 3.362924 2.541262 4.394513 3.100338 4.893834 5.482697 3.840789 2.764369 7.067043 6.863722 2.494972 4.015036 6.032339 6.801035 1.812046 0.000000 2.102854 5.301434 8.114230 5.574257 7.405324 3.247111 8.278047 3.367091 9.673778 2.229576 9.535675 8.248840 3.878048 1.103492 5.925971 7.620706 4.100754 7.996904 8.396952 3.891275 4.227141 10.370914 10.202158 2.450391 2.798271 9.571794 10.411585 4.121630 3.632221 0.000000 2.120484 5.491059 8.695144 6.011915 7.556278 3.047083 8.314519 2.887212 9.792526 2.204060 9.909579 8.657163 4.282240 1.108442 6.195829 7.596214 3.563071 8.147565 8.196856 2.869096 3.943575 10.491558 10.191126 3.093413 2.447429 10.089354 10.806225 4.661230 4.389567 1.803541 0.000000 C11H16O4 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 0 196.11529999999993 AuxInfo=1/0/N:9,10,8,7,11,14,13,6,5,12,15,3,4,1,2/CRV:10.3,11.3,12.1,13.1/rA:31OOO1O1CCCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s8;s9;s3s5s11;s2s6;s1s10;s2s4s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6077027 0.2528384 0.2352340 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= 7503 NPrTT= 38038 LenC2= 6714 LenP2D= 22200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.54D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.419089380970 -728.512270666647 -0.093181285677 -728.586076650401 -0.073805983754 -728.072584819997 0.513491830404 -728.702723523068 -0.630138703071 -728.738774342252 -0.036050819184 -728.742378466918 -0.003604124666 -728.742544108173 -0.000165641256 -728.742564023348 -0.000019915175 -728.742566805220 -0.000002781871 -728.742819400522 -0.000252595302 -728.742819648596 -0.000000248074 -728.742819586788 0.000000061808 -728.742819669238 -0.000000082450 -728.742819678207 -0.000000008969 -728.742819678527 -0.000000000321 -728.742819678559 -0.000000000032 -728.742819678564 -0.000000000005 -728.742819679 18 7.253057612730e+02 -3.726909221535e+03 1.261070028765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742846. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 1.43D+02 3.93D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 7.63D+01 2.07D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 1.93D-01 4.31D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 1.23D-04 1.30D-03. 54 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 9.12D-09 7.58D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 6.51D-13 5.91D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 2.62D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.533 4.016 115.843 1.686 -0.483 100.443 214.723 9.548 211.982 2.882 -13.978 188.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552S Thu Feb 1 13:02:59 2018 -18.81105 -18.77168 -18.76675 -18.75811 -10.03604 -10.00519 -9.95296 -9.94981 -9.94046 -9.93329 -9.91714 -9.91408 -9.91282 -9.90390 -9.90301 -1.01190 -0.96965 -0.93692 -0.92792 -0.78017 -0.71987 -0.70590 -0.68377 -0.64101 -0.62409 -0.55473 -0.53772 -0.53218 -0.51165 -0.48888 -0.47051 -0.44606 -0.43851 -0.42753 -0.42350 -0.40845 -0.40450 -0.38954 -0.38017 -0.37662 -0.37357 -0.36066 -0.35469 -0.34289 -0.33384 -0.32105 -0.31702 -0.31340 -0.31193 -0.30370 -0.30141 -0.29052 -0.26754 -0.26078 -0.23678 -0.21196 -0.20047 -0.07940 -0.05297 0.03073 0.07212 0.07285 0.08657 0.09269 0.09844 0.10447 0.10682 0.11112 0.11366 0.12476 0.12671 0.13096 0.14528 0.14652 0.15266 0.15845 0.17092 0.17519 0.18164 0.18534 0.19249 0.19954 0.20228 0.21038 0.22034 0.22427 0.22954 0.23605 0.24352 0.25199 0.25844 0.26786 0.26976 0.27718 0.28424 0.29420 0.31039 0.31877 0.33460 0.34330 0.35114 0.35592 0.35767 0.36680 0.38317 0.39625 0.40026 0.40535 0.40963 0.42281 0.43156 0.44303 0.45018 0.46172 0.46901 0.47584 0.48834 0.49129 0.50557 0.51068 0.52328 0.53381 0.55939 0.60444 0.61850 0.71019 0.72078 0.76927 0.77656 0.79383 0.80912 0.84579 0.85181 0.85922 0.88291 0.89088 0.90599 0.91228 0.92020 0.95309 0.95486 0.97018 0.97932 0.99366 1.03227 1.04220 1.06315 1.07815 1.08845 1.09305 1.11340 1.12290 1.14715 1.15210 1.16969 1.20445 1.20809 1.24015 1.29963 1.32238 1.33413 1.37222 1.45615 1.63670 1.71603 1.74255 1.76871 22.36151 22.43933 22.49357 22.51848 22.53047 22.59316 22.61263 22.61624 22.63948 22.65272 22.66032 41.50716 41.52268 41.54296 41.55962 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 O O O O 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 -0.273830 -0.249669 -0.164330 -0.245603 -0.293231 -0.023905 -0.468037 -0.466073 -0.420791 -0.476112 -0.497572 0.136737 -0.329689 -0.291934 0.239547 0.289532 0.237061 0.246953 0.233578 0.220463 0.257608 0.230548 0.215966 0.236894 0.233469 0.249805 0.259460 0.253070 0.237230 0.222214 0.200640 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 O O O O C C C C C C C C C C C -0.273830 -0.249669 -0.164330 -0.245603 -0.003698 0.213156 0.012494 0.011999 0.025723 -0.005750 0.011694 0.136737 0.160611 0.130920 0.239547 0.00000 -4.53022962e-01 -1.54703432e+00 -4.77114137e-01 1.62532737e+02 4.01595662e+00 1.15842931e+02 1.68592982e+00 -4.82986036e-01 1.00442763e+02 -14.9409 -0.0011 -0.0010 -0.0010 2.3831 9.6361 25.4996 34.6414 49.0054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6621 34.5771 45.9766 55.3879 82.1807 92.3878 129.3890 163.8426 201.5545 244.8589 248.2967 275.2314 316.9974 393.6805 421.5310 468.4338 484.3446 559.7986 590.6624 592.8663 635.5171 684.0384 703.1767 744.9806 819.1296 828.1883 830.9996 857.4680 862.2825 890.4774 899.6574 912.4825 918.4684 930.5665 980.5725 994.7740 1002.5483 1022.4791 1028.3794 1072.9655 1086.1918 1096.3023 1120.1603 1130.2278 1150.2200 1155.1209 1165.4257 1173.8815 1198.2148 1218.6529 1232.5508 1244.2329 1262.0316 1271.7887 1286.3176 1302.0985 1310.8449 1312.7447 1321.4941 1330.8705 1343.2408 1369.0519 1427.4830 1454.2008 1466.0574 1475.7022 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0.8278 1.0989 1.6398 1.0240 0.8406 0.8192 1.1261 1.3110 1.4946 0.9429 1.5229 0.9862 1.1656 1.9079 1.3835 1.0863 1.7696 3.4758 1.0712 1.3110 1.2440 1.2304 1.4461 1.2187 1.1140 1.1371 1.1972 1.1598 1.2972 1.4762 1.3946 1.3573 1.2942 1.5652 1.4080 1.4605 1.5624 1.2980 1.3638 1.3817 1.4023 1.3877 1.4195 1.4366 13.9054 20.4989 5.5684 5.6104 5.6673 5.7300 5.7143 5.7410 5.6992 5.8536 5.7884 6.0828 6.1034 6.1392 6.1823 6.2101 6.2473 6.3790 0.0602 3.0587 0.6918 4.0526 3.0256 3.1874 0.7631 0.0471 0.5987 5.7209 5.7690 2.1149 23.3382 4.6770 6.5463 6.9832 3.0615 3.7047 5.3871 3.4219 11.6800 4.7443 3.6724 3.8799 10.1386 30.6006 3.3621 4.7137 7.5207 5.2760 0.9642 5.4427 19.7013 83.5553 10.9647 46.7549 11.8343 3.4057 87.3652 20.8918 53.6068 247.4852 22.6736 1.0020 33.7943 0.4137 64.6339 9.9165 11.3790 11.2319 14.7872 67.8482 3.4920 2.6534 80.7586 9.8077 7.2149 5.0848 21.5763 18.0962 7.8918 16.0364 22.6946 14.3915 10.5634 21.6503 11.9221 5.8600 1.9659 185.7147 131.4593 93.2217 7.8884 37.6157 2.4846 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