Gaussian 09 GINC-KIMIK2024 CBGUSER 000265891 EM64L-G09RevD.01 4-Mar-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 228.1586999999999 0 1 AuxInfo=1/0/N:7,8,9,17,18,15,16,5,12,13,6,10,14,11,4,1,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34OO1O1CCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s6;s2s6;s10;s12;s3s11s13;s12;s13;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6437.inp" -scrdir="/scratch/" chk=000265891.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 000265891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 12 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 17 18 10 33 11 14 5 7 8 9 6 19 20 10 11 21 22 23 24 25 26 27 28 29 12 14 13 15 14 16 17 30 18 31 18 32 34 1.3664 1.0047 1.2046 1.2037 1.5587 1.5361 1.5419 1.5397 1.4958 1.1158 1.1081 1.3577 1.4767 1.0946 1.0951 1.0974 1.0934 1.0957 1.0955 1.0928 1.0956 1.0968 1.4773 1.5592 1.4121 1.398 1.4937 1.3966 1.4012 1.0928 1.4015 1.0937 1.3961 1.0908 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 7 7 8 4 4 4 6 6 19 5 5 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 6 2 2 6 10 10 13 12 12 14 3 3 11 12 12 17 13 13 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 33 7 8 9 8 9 9 6 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 12 12 6 14 14 13 15 15 14 16 16 11 13 13 17 30 30 18 31 31 18 32 32 17 34 34 111.4277 110.2724 107.7478 110.4239 109.4355 109.7732 109.1495 114.2296 108.5655 109.6039 108.4363 110.5377 105.0349 123.7628 116.8773 119.3033 111.6463 111.8226 111.5233 107.1529 107.3329 107.0908 112.1476 111.4962 111.1519 107.6349 107.2421 106.9031 112.2124 111.6422 110.8233 108.5599 106.7527 106.5688 123.9563 111.9215 124.1126 125.3411 120.2381 114.4144 118.1336 121.8808 119.9856 119.7691 119.9318 120.2801 121.5532 123.6261 114.8089 119.711 119.6859 120.603 119.8835 119.5413 120.5748 120.349 119.5964 120.0545 120.1344 119.7154 120.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 19 19 20 20 5 5 11 11 5 5 10 10 1 1 6 6 2 2 6 6 10 10 15 15 10 10 13 13 12 12 16 16 12 12 14 14 12 12 30 30 13 13 31 31 15 15 32 32 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 10 10 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 12 6 19 20 6 19 20 6 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 11 10 11 10 11 1 12 1 12 2 14 2 14 13 15 13 15 3 13 3 13 14 16 14 16 17 30 17 30 3 11 3 11 18 31 18 31 18 32 18 32 17 34 17 34 16 34 16 34 2.4023 -178.6841 -54.088 67.0427 -178.7457 -173.4721 -52.3413 61.8703 67.4033 -171.466 -57.2544 -170.8799 69.0732 -50.8093 -52.5257 -172.5725 67.545 67.243 -52.8038 -172.6863 -58.1548 62.6314 -178.196 -178.0697 -57.2835 61.8891 61.7792 -177.4346 -58.262 62.889 -59.2455 -177.8749 -175.3245 62.541 -56.0883 -55.3814 -177.5159 63.8547 -92.2219 90.5396 146.5759 -30.6626 31.9377 -145.3009 0.4628 -178.3198 177.6382 -1.1444 23.0957 -157.8272 -154.2719 24.8053 169.2483 -10.682 -11.8401 168.2296 -37.9455 143.2646 142.9258 -35.8641 -1.394 -179.8107 178.5376 0.121 -179.6513 0.474 0.4197 -179.455 -154.2212 24.5404 24.1899 -157.0485 -0.6674 179.0947 -179.0759 0.6862 -0.4154 179.7076 179.4581 -0.4189 0.6747 -179.5567 -179.085 0.6837 -0.1319 -179.8996 179.7446 -0.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9003 LenP2D= 29829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.87D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00241 0.00269 0.00290 0.00527 0.01230 0.01409 0.01481 0.01570 0.01763 0.01911 0.02083 0.02093 0.02097 0.02108 0.02112 0.02120 0.02133 0.02611 0.03439 0.03985 0.04358 0.04586 0.05203 0.05242 0.05389 0.05453 0.05470 0.05511 0.05608 0.05731 0.06554 0.10303 0.13632 0.14812 0.15783 0.15829 0.15971 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16046 0.16164 0.16232 0.16422 0.21331 0.22004 0.22605 0.23822 0.24507 0.24873 0.24973 0.24995 0.25004 0.25186 0.26055 0.28132 0.28446 0.28877 0.29246 0.31135 0.31990 0.32538 0.32813 0.33716 0.33970 0.34011 0.34055 0.34137 0.34175 0.34242 0.34277 0.34385 0.34387 0.34419 0.34482 0.34658 0.34736 0.34802 0.35847 0.39917 0.41677 0.44558 0.45651 0.45755 0.46814 0.46895 0.51578 0.53079 0.81053 1.02690 RFO step: Lambda=-3.96130687D-07. 1 2 3 0.00193092 0.00000256 0.00000000 0.00000183 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.63120 1.87429 2.40058 2.38399 2.97474 2.92890 2.93357 2.93141 2.87139 2.08956 2.10429 2.62495 2.78231 2.09055 2.08913 2.08627 2.09271 2.08936 2.08984 2.10016 2.08906 2.08963 2.78520 2.94217 2.69568 2.67633 2.81840 2.67377 2.66903 2.06493 2.66573 2.06914 2.67546 2.06965 2.06897 1.93471 1.92754 1.87027 1.94351 1.91076 1.90673 1.90448 2.04517 1.86982 1.89077 1.85815 1.93471 1.85487 2.15043 2.05437 2.07575 1.92430 1.94423 1.93924 1.88238 1.89612 1.87559 1.94492 1.93596 1.93176 1.88447 1.88214 1.88227 1.94844 1.95306 1.92288 1.90594 1.85855 1.87098 2.13803 1.96988 2.17519 2.13389 2.07396 2.07522 2.08380 2.11421 2.08514 2.09898 2.09382 2.09038 2.09132 2.13588 2.05599 2.09618 2.07865 2.10836 2.10024 2.06132 2.12162 2.10204 2.08816 2.09299 2.08895 2.09729 2.09695 0.09524 -3.05902 -0.96387 1.12094 3.11541 -3.04389 -0.95908 1.03538 1.15782 -3.04055 -1.04609 -3.04005 1.15388 -0.93679 -0.98475 -3.07400 1.11851 1.09983 -0.98943 -3.08010 -1.02227 1.07789 -3.11664 -3.11307 -1.01292 1.07574 1.08416 -3.09887 -1.01022 1.05985 -1.08239 3.12108 -3.08958 1.05136 -1.02835 -1.00113 3.13981 1.06010 -1.55548 1.66495 2.63669 -0.42605 0.62661 -2.43613 0.03407 -3.09334 3.09590 -0.03150 0.00034 3.12509 -3.06589 0.05886 -3.13307 0.01809 -0.00446 -3.13649 -0.06966 3.07267 3.08819 -0.05267 0.01025 -3.13232 -3.14074 -0.00013 3.13458 -0.00589 0.00256 -3.13791 -3.12282 0.01802 0.01975 -3.12259 -0.00192 3.14085 3.13869 -0.00172 -0.00296 3.14028 3.13749 -0.00245 0.00155 -3.14006 -3.14127 0.00031 0.00089 -3.14068 3.14084 -0.00074 0.00013 0.00007 0.00000 0.00013 -0.00014 0.00006 0.00007 0.00002 0.00006 0.00003 -0.00005 0.00004 -0.00006 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00005 -0.00004 -0.00005 -0.00001 0.00003 -0.00008 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00002 0.00002 -0.00015 0.00001 0.00001 0.00008 0.00007 0.00000 -0.00004 0.00006 -0.00002 -0.00004 0.00003 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00002 -0.00007 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00002 0.00005 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00002 0.00004 0.00004 0.00002 -0.00030 0.00000 0.00006 0.00002 0.00000 0.00006 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0.00118 0.00113 0.00080 0.00082 0.00081 0.00097 0.00099 0.00097 0.00049 0.00051 0.00049 -0.00085 -0.00096 -0.00087 -0.00145 -0.00156 -0.00147 -0.00088 -0.00099 -0.00090 -0.00019 -0.00048 -0.00003 -0.00032 -0.00059 -0.00088 0.00026 -0.00043 0.00057 -0.00012 0.00182 0.00266 0.00153 0.00238 -0.00166 -0.00182 -0.00103 -0.00120 -0.00281 -0.00270 -0.00363 -0.00352 -0.00025 -0.00017 -0.00008 0.00000 0.00036 0.00032 0.00019 0.00015 0.00255 0.00243 0.00247 0.00235 -0.00025 -0.00022 -0.00017 -0.00014 -0.00013 -0.00029 -0.00009 -0.00025 0.00032 0.00032 0.00028 0.00029 -0.00013 -0.00013 0.00003 0.00003 2.63150 1.87445 2.40068 2.38423 2.97450 2.92911 2.93376 2.93147 2.87160 2.08964 2.10413 2.62509 2.78216 2.09049 2.08906 2.08618 2.09269 2.08931 2.08973 2.10016 2.08900 2.08948 2.78506 2.94178 2.69568 2.67639 2.81809 2.67376 2.66901 2.06491 2.66575 2.06911 2.67539 2.06964 2.06895 1.93487 1.92726 1.87033 1.94304 1.91100 1.90682 1.90484 2.04471 1.86971 1.89058 1.85851 1.93498 1.85505 2.15043 2.05458 2.07557 1.92403 1.94439 1.93932 1.88238 1.89624 1.87551 1.94502 1.93600 1.93171 1.88440 1.88211 1.88226 1.94857 1.95306 1.92265 1.90595 1.85860 1.87103 2.13783 1.97006 2.17522 2.13390 2.07396 2.07522 2.08379 2.11433 2.08503 2.09885 2.09391 2.09043 2.09122 2.13583 2.05613 2.09621 2.07866 2.10832 2.10022 2.06138 2.12159 2.10208 2.08814 2.09296 2.08893 2.09732 2.09694 0.09522 -3.05843 -0.96170 1.12320 3.11774 -3.04189 -0.95699 1.03754 1.15960 -3.03868 -1.04415 -3.03965 1.15435 -0.93637 -0.98429 -3.07348 1.11899 1.10093 -0.98825 -3.07897 -1.02146 1.07871 -3.11584 -3.11210 -1.01193 1.07671 1.08465 -3.09836 -1.00973 1.05900 -1.08335 3.12021 -3.09103 1.04981 -1.02982 -1.00201 3.13883 1.05920 -1.55567 1.66447 2.63666 -0.42638 0.62602 -2.43702 0.03433 -3.09376 3.09647 -0.03162 0.00216 3.12775 -3.06436 0.06124 -3.13472 0.01627 -0.00549 -3.13769 -0.07247 3.06997 3.08456 -0.05618 0.01000 -3.13249 -3.14083 -0.00014 3.13494 -0.00557 0.00275 -3.13776 -3.12027 0.02045 0.02222 -3.12024 -0.00218 3.14063 3.13852 -0.00186 -0.00308 3.14000 3.13740 -0.00270 0.00186 -3.13974 -3.14099 0.00060 0.00077 -3.14081 3.14087 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000032 0.008650 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.649905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 17 18 10 33 11 14 5 7 8 9 6 19 20 10 11 21 22 23 24 25 26 27 28 29 12 14 13 15 14 16 17 30 18 31 18 32 34 1.3924 0.9918 1.2703 1.2616 1.5742 1.5499 1.5524 1.5512 1.5195 1.1057 1.1135 1.3891 1.4723 1.1063 1.1055 1.104 1.1074 1.1056 1.1059 1.1114 1.1055 1.1058 1.4739 1.5569 1.4265 1.4163 1.4914 1.4149 1.4124 1.0927 1.4106 1.0949 1.4158 1.0952 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 10 5 5 5 7 7 8 4 4 4 6 6 19 5 5 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 6 2 2 6 10 10 13 12 12 14 3 3 11 12 12 17 13 13 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 33 7 8 9 8 9 9 6 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 12 12 6 14 14 13 15 15 14 16 16 11 13 13 17 30 30 18 31 31 18 32 32 17 34 34 110.8505 110.44 107.1586 111.3548 109.4782 109.2475 109.1184 117.1797 107.1327 108.333 106.4642 110.8508 106.276 123.2106 117.7067 118.9319 110.2546 111.3963 111.1103 107.8523 108.6398 107.4634 111.4355 110.9223 110.6819 107.9721 107.8387 107.8461 111.6376 111.902 110.1731 109.2024 106.4871 107.1991 122.5002 112.866 124.6295 122.2628 118.8292 118.9012 119.3931 121.1352 119.4694 120.2625 119.9673 119.7702 119.8237 122.3769 117.7994 120.1021 119.0977 120.8002 120.335 118.1052 121.5598 120.4378 119.643 119.9192 119.6882 120.1657 120.1461 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 33 33 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 19 19 20 20 5 5 11 11 5 5 10 10 1 1 6 6 2 2 6 6 10 10 15 15 10 10 13 13 12 12 16 16 12 12 14 14 12 12 30 30 13 13 31 31 15 15 32 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 10 10 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 12 6 19 20 6 19 20 6 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 11 10 11 10 11 1 12 1 12 2 14 2 14 13 15 13 15 3 13 3 13 14 16 14 16 17 30 17 30 3 11 3 11 18 31 18 31 18 32 18 32 17 34 17 34 16 34 16 5.4567 -175.2691 -55.2257 64.2253 178.4996 -174.4022 -54.9512 59.3231 66.3382 -174.2108 -59.9365 -174.1819 66.1124 -53.674 -56.4218 -176.1275 64.0861 63.0154 -56.6903 -176.4767 -58.5715 61.7584 -178.5706 -178.3657 -58.0358 61.6352 62.1176 -177.5524 -57.8814 60.7251 -62.0164 178.8249 -177.0198 60.2387 -58.9201 -57.3603 179.8981 60.7394 -89.1227 95.3948 151.0714 -24.4111 35.9024 -139.5801 1.9521 -177.2351 177.3821 -1.805 0.0194 179.0543 -175.6624 3.3725 -179.5115 1.0364 -0.2555 -179.7075 -3.9912 176.0509 176.9403 -3.0176 0.5873 -179.4689 -179.9514 -0.0077 179.5981 -0.3374 0.1465 -179.789 -178.9243 1.0325 1.1319 -178.9113 -0.1101 179.9576 179.8339 -0.0984 -0.1693 179.925 179.7651 -0.1406 0.0886 -179.9122 -179.9815 0.0177 0.0513 -179.9479 179.9567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:7,8,9,17,18,15,16,5,12,13,6,10,14,11,4,1,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34OO1O1CCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s6;s2s6;s10;s12;s3s11s13;s12;s13;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.746619 0.000000 5.314549 2.875336 0.000000 3.689387 3.765934 5.207819 0.000000 2.954284 2.907681 4.778211 1.558743 0.000000 2.404723 2.385268 3.591354 2.565342 1.495838 0.000000 4.630158 3.400321 4.418536 1.536109 2.539399 2.991244 0.000000 4.847903 4.711502 6.558981 1.541872 2.504452 3.870517 2.512608 0.000000 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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 1.13227 0.85944 0.94668 0.89780 1.10548 1.08318 1.27910 0.30316 0.29391 0.49249 1.13245 0.85917 0.97674 0.84305 1.17749 1.19299 1.03186 0.33974 0.25825 0.30988 1.13247 0.85916 0.97963 0.84223 1.27838 1.09078 1.02638 0.38819 0.22706 0.28354 1.17440 0.81406 0.73172 0.43919 0.85249 0.86302 0.84633 -0.02115 -0.08063 -0.00584 1.17425 0.81408 0.71653 0.70707 0.86317 0.92598 0.89223 0.07488 0.36108 0.14049 1.17423 0.81385 0.73903 0.38821 0.90749 0.90042 0.83635 -0.09139 -0.19117 0.26602 1.17421 0.81422 0.72420 0.71392 0.92672 0.89082 0.90925 0.22629 0.15862 0.21561 1.17424 0.81423 0.72631 0.69581 0.87343 0.92590 0.91974 0.14829 0.24472 0.22213 1.17423 0.81423 0.72447 0.70761 0.92982 0.88278 0.91021 0.25618 0.15906 0.21771 1.17441 0.81364 0.77167 0.37410 0.95299 0.79509 0.79717 0.09573 0.04739 0.18548 1.17449 0.81366 0.78514 0.39575 0.84823 0.90543 0.76626 0.15982 0.14940 0.13681 1.17429 0.81373 0.75420 0.44282 0.90227 0.93551 0.79345 -0.09008 -0.20278 0.19375 1.17429 0.81372 0.75145 0.47170 0.92478 0.90746 0.80182 -0.05492 -0.19828 0.18170 1.17453 0.81362 0.78852 0.40521 0.89940 0.83981 0.76802 0.22569 0.10934 0.13280 1.17434 0.81399 0.75255 0.54964 0.92055 0.94927 0.76074 0.02907 0.20412 0.22422 1.17437 0.81395 0.75573 0.55326 0.92061 0.95256 0.74673 0.06121 0.18566 0.21231 1.17440 0.81409 0.75755 0.52616 0.93186 0.93083 0.75252 0.06319 0.06285 0.21379 1.17439 0.81411 0.75641 0.52510 0.94525 0.91205 0.76312 0.14885 -0.03479 0.22482 0.50426 0.21466 0.51648 0.28795 0.51543 0.26432 0.51598 0.25962 0.51249 0.24249 0.51688 0.27161 0.51466 0.25762 0.51485 0.26278 0.51863 0.28625 0.51630 0.23558 0.51357 0.25222 0.51236 0.20431 0.51216 0.20876 0.51728 0.24185 0.46820 0.15585 0.51714 0.24125 -0.1143 -5.2257 -0.1514 5.2291 -86.5916 -115.8311 -109.7491 -3.1452 0.6532 2.0463 17.4657 -11.7738 -5.6918 -3.1452 0.6532 2.0463 -102.2283 -29.7281 -13.9508 -23.4857 -7.8983 6.3939 -5.2479 0.9841 -12.7866 7.0860 -4089.4050 -1471.2385 -450.1615 42.3763 -30.9646 3.4187 -20.1003 8.9681 -33.2687 -906.0616 -832.0284 -329.9559 5.9949 7.6238 -10.5920 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 0 228.1586999999999 AuxInfo=1/0/N:7,8,9,17,18,15,16,5,12,13,6,10,14,11,4,1,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34OO1O1CCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s6;s2s6;s10;s12;s3s11s13;s12;s13;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834232 0.000000 5.549292 2.798016 0.000000 3.680602 3.688172 5.858489 0.000000 2.971306 2.869745 5.002176 1.574163 0.000000 2.438561 2.403815 3.750084 2.640443 1.519472 0.000000 4.652469 3.294513 5.355358 1.549908 2.565988 3.096824 0.000000 4.831549 4.627773 7.117495 1.552379 2.515897 3.930672 2.533117 0.000000 3.209553 4.863988 6.557068 1.551237 2.581225 3.220760 2.528573 2.528563 0.000000 1.392369 3.633501 4.162337 3.501116 2.559371 1.389066 4.107686 4.837185 3.487722 0.000000 3.765912 1.270335 2.443202 3.542278 2.560644 1.472335 3.407382 4.761237 4.383923 2.464966 0.000000 2.388683 4.208812 3.688698 4.848748 3.939986 2.535466 5.184074 6.254093 4.758743 1.473862 2.940126 0.000000 3.708234 3.757276 2.414736 5.417574 4.483714 2.965031 5.404620 6.839663 5.609131 2.504179 2.610424 1.426493 0.000000 4.287862 2.438277 1.261555 4.922095 3.990814 2.609132 4.662291 6.250227 5.496804 2.901521 1.556931 2.530539 1.491432 0.000000 2.748194 5.624375 4.867823 5.887679 5.074397 3.810527 6.342273 7.264850 5.489929 2.517263 4.355735 1.416251 2.455287 3.823775 0.000000 4.848430 4.945102 2.874206 6.796768 5.898362 4.379642 6.693338 8.241044 6.898535 3.802576 3.913359 2.460318 1.414898 2.514330 2.829989 0.000000 4.160556 6.469964 5.101858 7.173153 6.354059 4.985491 7.465924 8.593174 6.800473 3.807955 5.233638 2.450936 2.826474 4.317882 1.412392 2.443915 0.000000 5.033311 6.191196 4.283802 7.568987 6.705249 5.219196 7.622109 9.027339 7.418587 4.313657 5.061081 2.839952 2.451113 3.812535 2.454665 1.410645 1.415794 0.000000 3.959197 2.408195 4.929216 2.173983 1.105749 2.117509 2.801874 2.660098 3.509502 3.370388 2.577523 4.611349 4.896065 4.111726 5.850135 6.287924 7.049990 7.240871 0.000000 2.715390 3.811310 5.799894 2.195603 1.113541 2.180195 3.517864 2.719080 2.805539 2.763818 3.407254 4.200549 4.979830 4.715300 5.134866 6.365182 6.483400 7.012554 1.775622 0.000000 5.444939 4.324182 6.301488 2.193908 3.530217 4.151315 1.106274 2.746635 2.795890 5.050016 4.486285 6.109634 6.364601 5.666184 7.182099 7.604490 8.296355 8.486715 3.774577 4.360676 0.000000 4.373203 3.134345 4.655076 2.207845 2.875837 2.834213 1.105519 3.508933 2.760946 3.665197 2.988988 4.507237 4.625396 3.969665 5.646893 5.829737 6.664322 6.747015 3.268640 3.878783 1.787700 0.000000 5.276070 2.734845 5.087763 2.203089 2.770018 3.319300 1.104005 2.821748 3.501814 4.550534 3.252710 5.571978 5.579260 4.579117 6.850665 6.857662 7.920228 7.927804 2.557326 3.788484 1.795379 1.781441 0.000000 4.688611 5.243353 7.678848 2.211958 2.751654 4.224198 3.511283 1.107412 2.806178 4.947785 5.249728 6.416795 7.163224 6.719580 7.306676 8.568787 8.685792 9.249026 2.986842 2.484303 3.783005 4.381726 3.829606 0.000000 5.493230 4.318924 7.006774 2.204122 2.770320 4.179906 2.770436 1.105640 3.502522 5.291426 4.731688 6.662137 7.068230 6.276462 7.793737 8.468755 9.077828 9.379878 2.446599 3.095909 3.063860 3.810837 2.606386 1.790079 0.000000 5.563267 5.442800 7.872537 2.201257 3.498508 4.804344 2.796353 1.105894 2.759289 5.640382 5.599890 7.021821 7.615065 7.040441 7.978970 8.989410 9.296183 9.750740 3.696877 3.735758 2.550764 3.796467 3.210598 1.788769 1.787421 0.000000 2.987361 5.506298 7.205677 2.216491 2.856188 3.611096 3.512563 2.771706 1.111357 3.659638 4.955762 4.987753 6.027077 6.064700 5.548192 7.311263 6.921357 7.701052 3.820937 2.625524 3.803616 3.808061 4.380883 2.590640 3.807754 3.081205 0.000000 2.727506 4.760569 5.999155 2.215354 2.868057 2.944985 2.797586 3.510455 1.105484 2.911424 4.060462 3.976130 4.843113 4.915352 4.627781 6.046413 5.874483 6.491229 3.880016 3.207831 3.179308 2.572113 3.801857 3.827479 4.379482 3.787296 1.807040 0.000000 4.231868 5.620333 7.336812 2.193669 3.542394 4.227394 2.760631 2.774705 1.105784 4.523580 5.258178 5.711319 6.505803 6.351699 6.389949 7.748565 7.650458 8.258376 4.343988 3.810027 2.569712 3.076727 3.795212 3.167904 3.781490 2.544797 1.776347 1.779826 0.000000 2.373169 6.212471 5.821559 5.863166 5.142451 4.114859 6.527748 7.146518 5.251530 2.727027 4.959365 2.169087 3.441659 4.697038 1.092712 3.922665 2.183893 3.448761 6.028877 5.009641 7.301240 5.937031 7.144271 7.056699 7.786707 7.820937 5.119782 4.445748 6.129922 0.000000 5.815396 5.064579 2.533880 7.387574 6.500083 5.003334 7.104728 8.809046 7.636521 4.661780 4.236090 3.440045 2.158816 2.691403 3.924575 1.094939 3.447781 2.192175 6.746074 7.068141 8.007105 6.226322 7.136806 9.220140 8.930408 9.551844 8.136921 6.816034 8.450724 5.017153 0.000000 4.793438 7.543391 6.176779 8.019024 7.246762 5.947209 8.384967 9.413380 7.500652 4.688211 6.297330 3.440755 3.921684 5.413092 2.173586 3.436406 1.095210 2.179624 7.997507 7.280014 9.170070 7.590920 8.903015 9.437962 9.963101 10.085491 7.528300 6.563478 8.312164 2.513631 4.357393 0.000000 0.991833 4.853397 6.039008 3.025976 2.484409 2.505686 4.227903 4.000341 2.530845 1.976234 3.965960 3.253595 4.464629 4.795367 3.736085 5.699385 5.148230 5.985038 3.522770 2.044154 4.951065 4.172026 4.884094 3.760743 4.732362 4.720177 2.122687 2.371495 3.570229 3.320764 6.612925 5.773782 0.000000 6.099161 7.114364 4.951343 8.638857 7.786245 6.291276 8.629067 10.106895 8.475291 5.408506 6.040178 3.934800 3.443404 4.690165 3.445823 2.177338 2.181766 1.094853 8.292682 8.101949 9.472553 7.717973 8.913208 10.342211 10.445831 10.818572 8.768129 7.522818 9.285859 4.353959 2.533926 2.511905 7.060314 0.000000 0.7567225 0.2868204 0.2247161 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 9870 NPrTT= 50512 LenC2= 8944 LenP2D= 29513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.56D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -805.401608070162 -805.527949772964 -0.126341702801 -805.626433412051 -0.098483639087 -803.788826597899 1.837606814152 -805.576245594541 -1.787418996642 -805.728461224125 -0.152215629584 -805.758060723824 -0.029599499700 -805.804276541132 -0.046215817308 -805.804686500560 -0.000409959428 -805.805023268581 -0.000336768021 -805.805041273946 -0.000018005365 -805.805046597923 -0.000005323977 -805.805037315472 0.000009282451 -805.805037660642 -0.000000345170 -805.805037452549 0.000000208092 -805.805037807020 -0.000000354471 -805.805037829788 -0.000000022767 -805.805037830528 -0.000000000740 -805.805037830771 -0.000000000243 -805.805037830772 -0.000000000001 -805.805037830777 -0.000000000005 -805.805037831 21 8.028092118279e+02 -4.510946621246e+03 1.586222176268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49712810e-02 -2.05593303e+00 -5.95643762e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 6 6 6 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 0.017502542 -0.022871578 -0.005592347 0.046473191 0.066898541 -0.036668224 -0.010451707 0.070479386 0.044775664 0.005262035 -0.003067048 -0.002319869 0.006332169 0.002116734 -0.010637168 0.013921738 0.019273443 -0.002051493 -0.000721006 0.004175420 -0.000361326 0.001014269 0.002347519 0.001321871 -0.001556921 0.003967018 0.005033662 -0.022830978 -0.001240532 0.006267617 -0.050121551 -0.063853091 0.035865857 0.012027199 0.003254433 -0.004403740 0.003499426 0.005518725 0.001726220 0.009729321 -0.065934928 -0.044170388 0.001198825 -0.012240033 -0.002170698 -0.006213907 0.008648017 0.004387004 -0.004688861 -0.010400418 -0.001429176 -0.011228869 0.006568540 0.003049178 -0.002699541 -0.002809505 0.004325762 0.003723313 -0.003252576 -0.001303594 0.005443289 -0.001962718 0.004953318 -0.006413242 -0.000063292 0.003038144 0.000967946 0.003777842 -0.003398496 -0.000056137 -0.007204849 -0.005473089 0.000540680 0.005845228 -0.003754414 0.003456142 -0.000932788 0.006192203 0.002280903 -0.008633543 -0.006481861 -0.006059542 0.000339913 0.002164081 0.004184025 0.000212163 0.004217368 0.000648281 0.000189699 0.000219970 0.001031376 0.001236335 0.000216525 -0.002148949 -0.002088553 -0.000148810 -0.010710366 0.001270217 0.002278294 -0.003335091 0.000436280 0.000331956 0.070479386 0.018022995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.824193992649 -805.824488894566 -0.000294901917 -805.824470783224 0.000018111342 -805.824490710422 -0.000019927198 -805.824455139212 0.000035571210 -805.824451281293 0.000003857919 -805.824455762568 -0.000004481275 -805.824455671435 0.000000091133 -805.824455797994 -0.000000126558 -805.824455811067 -0.000000013073 -805.824455811466 -0.000000000400 -805.824455811503 -0.000000000037 -805.824455811513 -0.000000000010 -805.824455812 13 8.018309555649e+02 -4.467117656470e+03 1.564942719562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.827524 -18.772782 -18.759312 -10.006475 -10.000884 -9.991078 -9.951121 -9.940282 -9.935770 -9.932595 -9.932344 -9.931784 -9.931645 -9.926711 -9.913147 -9.897629 -9.888416 -9.878737 -1.009317 -0.971607 -0.942722 -0.815022 -0.769474 -0.747816 -0.712541 -0.703726 -0.643454 -0.638693 -0.627002 -0.617182 -0.574140 -0.564115 -0.560377 -0.504289 -0.495106 -0.487182 -0.462291 -0.427512 -0.426109 -0.423599 -0.408479 -0.403757 -0.402025 -0.396496 -0.381759 -0.374824 -0.370833 -0.366276 -0.354899 -0.351771 -0.346429 -0.341334 -0.330341 -0.325523 -0.323820 -0.321067 -0.315541 -0.296146 -0.288662 -0.288144 -0.266662 -0.252391 -0.232507 -0.216677 -0.200030 -0.146926 -0.083550 -0.052337 -0.016195 0.010795 0.032491 0.079859 0.093515 0.095410 0.100548 0.109745 0.112778 0.115102 0.117141 0.122824 0.128832 0.132815 0.140996 0.147924 0.152962 0.157079 0.162572 0.168388 0.179665 0.183505 0.187223 0.195071 0.201517 0.209605 0.217254 0.226882 0.233417 0.240816 0.244980 0.252478 0.257266 0.262150 0.273982 0.278940 0.285901 0.289765 0.294714 0.299873 0.309342 0.313637 0.325084 0.334850 0.339864 0.341188 0.346750 0.348736 0.355198 0.363115 0.368941 0.375730 0.379277 0.382831 0.391188 0.397267 0.407925 0.413533 0.417317 0.425565 0.430582 0.443938 0.466355 0.483444 0.493574 0.499646 0.501816 0.517626 0.518649 0.520536 0.556355 0.563129 0.567630 0.581284 0.589455 0.605038 0.606390 0.633542 0.647085 0.676183 0.681668 0.701008 0.717245 0.751149 0.764795 0.784958 0.823508 0.829919 0.844741 0.860026 0.867724 0.880733 0.905192 0.921720 0.948862 0.963966 0.974219 0.982710 0.988643 0.993822 1.002236 1.034890 1.046759 1.088375 1.090684 1.094210 1.110364 1.116253 1.132643 1.141073 1.158713 1.170429 1.173174 1.198013 1.207651 1.221538 1.250563 1.280764 1.307916 1.319580 1.343103 1.450269 1.470225 1.656044 1.705176 1.777872 22.266906 22.452350 22.510433 22.557061 22.564400 22.566623 22.614585 22.632884 22.650317 22.654348 22.670350 22.681943 22.687910 22.748718 22.773385 41.495809 41.536696 41.571558 29.115825 29.116630 29.116597 15.954670 15.953887 15.954203 15.952440 15.951888 15.955562 15.955397 15.953089 15.953859 15.954239 15.961604 15.956385 15.956329 15.956458 15.956277 2.575218 2.565436 2.727317 1.553192 1.521934 1.450871 1.677802 1.626375 1.805343 1.464811 1.352178 1.328246 1.598163 1.674629 1.691554 1.594633 1.262972 1.458131 1.487673 1.493995 1.347639 1.047741 1.246450 1.231658 1.212768 1.128584 1.763786 1.903615 1.821378 1.425022 1.350670 1.877802 1.256183 1.367960 1.262323 1.341729 1.407910 1.454773 1.615776 1.385481 1.307926 1.306001 1.490938 1.311905 2.475504 1.636096 2.352049 1.985142 1.543702 1.662212 1.850358 1.591790 1.886320 1.157592 1.419179 1.700377 1.298485 1.128204 1.251271 1.532603 1.422609 1.344812 1.252109 1.191226 1.366057 1.394012 1.327249 1.275824 1.166590 0.976403 1.492887 2.044739 1.341120 1.371337 1.243105 1.366073 1.620862 1.682783 1.670095 1.555728 1.506616 1.343099 1.431714 1.423101 1.388994 1.474783 1.252336 1.404149 1.822677 1.528951 2.021539 1.782168 2.041683 1.597788 1.821075 1.973576 1.741818 1.642175 1.672873 1.924615 1.500277 1.621117 1.676683 1.271957 1.915583 1.917161 2.132005 1.774591 2.482427 2.130313 2.449058 2.238309 2.054691 2.017479 2.719834 1.927940 2.645669 2.381790 2.337076 2.222277 2.047038 1.936287 2.322454 1.860878 1.979890 2.197812 3.060962 2.143787 2.405050 2.529082 2.656305 2.524688 2.526184 2.517876 2.448505 2.224213 2.556172 2.690204 2.785150 2.583498 2.508852 2.518614 2.686021 3.004963 2.986523 2.979437 2.898373 3.029279 2.932608 2.849221 2.906714 2.736621 2.726263 2.745759 2.834044 2.805469 2.902689 2.743752 2.621476 2.915601 2.791241 2.893195 2.757374 2.818419 2.849407 2.834039 2.830110 2.714708 2.764288 2.693938 3.024620 3.021814 2.919254 5.123122 5.150758 5.236276 57.413680 57.410824 57.414919 57.403491 57.410536 57.410378 57.392429 57.398672 57.400947 57.400014 57.376485 57.392249 57.398079 57.394542 57.382632 105.845904 105.842655 105.840627 8.018309555649D+02 PT2990.300S Sun Mar 4 16:38:50 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C C C 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 -0.393507 -0.121604 -0.107827 0.386420 -0.669767 0.256970 -0.753855 -0.744800 -0.776318 -0.007677 -0.134990 0.282833 0.226284 -0.156950 -0.378498 -0.376372 -0.227231 -0.229317 0.281076 0.195563 0.220250 0.224397 0.245013 0.211515 0.227727 0.222378 0.195120 0.248126 0.234209 0.283323 0.279079 0.240869 0.375952 0.241606 0.00000 -9.99108 -9.95112 -9.94028 -9.93577 -9.93260 -9.93234 -9.93178 -9.93164 -9.92671 -9.91315 -9.89763 -9.88842 -9.87874 -1.00932 -0.97161 -0.94272 -0.81502 -0.76947 -0.74782 -0.71254 -0.70373 -0.64345 -0.63869 -0.62700 -0.61718 -0.57414 -0.56412 -0.56038 -0.50429 -0.49511 -0.48718 -0.46229 -0.42751 -0.42611 -0.42360 -0.40848 -0.40376 -0.40203 -0.39650 -0.38176 -0.37482 -0.37083 -0.36628 -0.35490 -0.35177 -0.34643 -0.34133 -0.33034 -0.32552 -0.32382 -0.32107 -0.31554 -0.29615 -0.28866 -0.28814 -0.26666 -0.25239 -0.23251 -0.21668 -0.20003 -0.14693 -0.08355 -0.05234 -0.01620 0.01079 0.03249 0.07986 0.09351 0.09541 0.10055 0.10974 0.11278 0.11510 0.11714 0.12282 0.12883 0.13282 0.14100 0.14792 0.15296 0.15708 0.16257 0.16839 0.17966 0.18351 0.18722 0.19507 0.20152 0.20961 0.21725 0.22688 0.23342 0.24082 0.24498 0.25248 0.25727 0.26215 0.27398 0.27894 0.28590 0.28977 0.29471 0.29987 0.30934 0.31364 0.32508 0.33485 0.33986 0.34119 0.34675 0.34874 0.35520 0.36311 0.36894 0.37573 0.37928 0.38283 0.39119 0.39727 0.40792 0.41353 0.41732 0.42556 0.43058 0.44394 0.46635 0.48344 0.49357 0.49965 0.50182 0.51763 0.51865 0.52054 0.55636 0.56313 0.56763 0.58128 0.58946 0.60504 0.60639 0.63354 0.64708 0.67618 0.68167 0.70101 0.71725 0.75115 0.76480 0.78496 0.82351 0.82992 0.84474 0.86003 0.86772 0.88073 0.90519 0.92172 0.94886 0.96397 0.97422 0.98271 0.98864 0.99382 1.00224 1.03489 1.04676 1.08838 1.09068 1.09421 1.11036 1.11625 1.13264 1.14107 1.15871 1.17043 1.17317 1.19801 1.20765 1.22154 1.25056 1.28076 1.30792 1.31958 1.34310 1.45027 1.47023 1.65604 1.70518 1.77787 22.26691 22.45235 22.51043 22.55706 22.56440 22.56662 22.61458 22.63288 22.65032 22.65435 22.67035 22.68194 22.68791 22.74872 22.77339 41.49581 41.53670 41.57156 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13228 0.85943 0.94702 0.90270 1.10121 1.08119 1.27792 0.28876 0.30983 0.49766 1.13256 0.85908 0.97980 0.87149 1.21702 1.17962 0.95610 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0.184469 0.242477 0.232118 0.288074 0.291541 0.239403 0.380790 0.242243 0.00000 -1.42222858e-01 -2.39647654e+00 1.67561771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3615 -6.0912 0.4259 6.1168 -87.0873 -120.4855 -107.3503 -1.5469 -1.5640 2.0066 17.8870 -15.5111 -2.3759 -1.5469 -1.5640 2.0066 -99.7546 -60.3060 -8.7989 -17.2397 -20.7783 12.0129 -2.5792 6.1692 -0.6242 4.9460 -4289.2774 -1675.5018 -383.8695 82.9088 -68.4384 81.7214 41.6538 -23.4527 19.3470 -989.1864 -864.0102 -318.6472 3.8629 -19.7325 -1.3918 0 -805.8244558 7.681E-9 4.824E-5 13.2985776,-11.5321309,-1.7664467,-1.150059,-1.1627975,1.4918906 C01 [X(C15H16O3)] -0.1422229 -2.3964765 0.1675618 @ 0.000024372 -0.000090772 0.000000323 0.000007098 -0.000000466 0.000007629 -0.000034518 0.000129309 0.000019864 0.000056086 -0.000045682 0.000011672 0.000051636 -0.000075174 -0.000037214 0.000008327 0.000109767 0.000055144 -0.000074662 0.000095161 0.000025153 0.000057661 0.000017337 -0.000030965 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AuxInfo=1/0/N:7,8,9,17,18,15,16,5,12,13,6,10,14,11,4,1,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34OO1O1CCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s6;s2s6;s10;s12;s3s11s13;s12;s13;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000265891 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:7,8,9,17,18,15,16,5,12,13,6,10,14,11,4,1,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34OO1O1CCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s6;s2s6;s10;s12;s3s11s13;s12;s13;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7096.inp" -scrdir="/scratch/" chk=000265891-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 000265891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 12 12 12 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 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 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 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 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| 0.000238 0.000054 0.017512 0.005451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.661772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.5195697325 212 496 212 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:7,8,9,17,18,15,16,5,12,13,6,10,14,11,4,1,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34OO1O1CCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s6;s2s6;s10;s12;s3s11s13;s12;s13;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834232 0.000000 5.549292 2.798016 0.000000 3.680601 3.688172 5.858489 0.000000 2.971305 2.869746 5.002177 1.574163 0.000000 2.438560 2.403815 3.750084 2.640443 1.519472 0.000000 4.652468 3.294513 5.355358 1.549909 2.565988 3.096823 0.000000 4.831549 4.627774 7.117496 1.552379 2.515897 3.930672 2.533118 0.000000 3.209552 4.863988 6.557068 1.551237 2.581224 3.220759 2.528573 2.528563 0.000000 1.392369 3.633500 4.162337 3.501117 2.559371 1.389066 4.107686 4.837186 3.487722 0.000000 3.765912 1.270334 2.443202 3.542278 2.560644 1.472336 3.407382 4.761237 4.383923 2.464966 0.000000 2.388683 4.208811 3.688698 4.848749 3.939986 2.535467 5.184074 6.254094 4.758743 1.473862 2.940126 0.000000 3.708234 3.757276 2.414736 5.417574 4.483714 2.965031 5.404619 6.839663 5.609131 2.504179 2.610424 1.426493 0.000000 4.287862 2.438277 1.261555 4.922095 3.990814 2.609132 4.662290 6.250227 5.496803 2.901520 1.556931 2.530539 1.491432 0.000000 2.748194 5.624374 4.867823 5.887679 5.074397 3.810526 6.342272 7.264849 5.489928 2.517262 4.355735 1.416250 2.455287 3.823775 0.000000 4.848430 4.945102 2.874207 6.796769 5.898362 4.379643 6.693338 8.241044 6.898535 3.802576 3.913360 2.460318 1.414899 2.514331 2.829989 0.000000 4.160556 6.469963 5.101857 7.173153 6.354059 4.985490 7.465924 8.593174 6.800472 3.807955 5.233638 2.450936 2.826474 4.317882 1.412392 2.443914 0.000000 5.033311 6.191195 4.283801 7.568987 6.705249 5.219195 7.622108 9.027339 7.418586 4.313656 5.061081 2.839951 2.451113 3.812534 2.454665 1.410645 1.415793 0.000000 3.959196 2.408195 4.929216 2.173983 1.105748 2.117509 2.801875 2.660099 3.509502 3.370388 2.577523 4.611349 4.896065 4.111726 5.850135 6.287924 7.049989 7.240871 0.000000 2.715389 3.811309 5.799894 2.195602 1.113540 2.180195 3.517863 2.719080 2.805538 2.763819 3.407254 4.200549 4.979830 4.715300 5.134865 6.365182 6.483400 7.012554 1.775621 0.000000 5.444939 4.324182 6.301488 2.193909 3.530217 4.151315 1.106274 2.746635 2.795891 5.050016 4.486285 6.109634 6.364602 5.666183 7.182099 7.604491 8.296355 8.486715 3.774577 4.360675 0.000000 4.373202 3.134346 4.655077 2.207845 2.875837 2.834213 1.105518 3.508933 2.760945 3.665197 2.988988 4.507238 4.625397 3.969665 5.646892 5.829738 6.664322 6.747015 3.268640 3.878782 1.787700 0.000000 5.276069 2.734845 5.087763 2.203089 2.770018 3.319300 1.104005 2.821749 3.501814 4.550534 3.252710 5.571978 5.579260 4.579116 6.850665 6.857662 7.920227 7.927804 2.557327 3.788483 1.795378 1.781441 0.000000 4.688610 5.243353 7.678848 2.211958 2.751654 4.224198 3.511283 1.107412 2.806178 4.947785 5.249728 6.416795 7.163223 6.719579 7.306675 8.568787 8.685792 9.249025 2.986841 2.484303 3.783005 4.381725 3.829606 0.000000 5.493229 4.318924 7.006774 2.204122 2.770321 4.179906 2.770436 1.105640 3.502522 5.291427 4.731688 6.662138 7.068230 6.276463 7.793737 8.468755 9.077828 9.379878 2.446600 3.095909 3.063860 3.810837 2.606386 1.790080 0.000000 5.563266 5.442800 7.872537 2.201257 3.498508 4.804343 2.796353 1.105893 2.759289 5.640383 5.599889 7.021821 7.615065 7.040440 7.978969 8.989410 9.296182 9.750739 3.696877 3.735757 2.550764 3.796467 3.210597 1.788770 1.787420 0.000000 2.987361 5.506298 7.205677 2.216491 2.856188 3.611095 3.512563 2.771706 1.111357 3.659639 4.955762 4.987753 6.027077 6.064700 5.548192 7.311264 6.921357 7.701052 3.820937 2.625525 3.803616 3.808060 4.380883 2.590640 3.807754 3.081204 0.000000 2.727506 4.760569 5.999155 2.215354 2.868057 2.944985 2.797587 3.510455 1.105484 2.911424 4.060462 3.976131 4.843113 4.915352 4.627780 6.046413 5.874483 6.491229 3.880016 3.207831 3.179309 2.572114 3.801857 3.827479 4.379483 3.787297 1.807039 0.000000 4.231868 5.620333 7.336813 2.193669 3.542394 4.227394 2.760631 2.774705 1.105784 4.523581 5.258178 5.711320 6.505803 6.351699 6.389948 7.748565 7.650458 8.258376 4.343987 3.810026 2.569712 3.076726 3.795212 3.167904 3.781490 2.544797 1.776346 1.779826 0.000000 2.373170 6.212471 5.821559 5.863167 5.142451 4.114859 6.527748 7.146518 5.251530 2.727027 4.959366 2.169087 3.441659 4.697039 1.092712 3.922665 2.183893 3.448760 6.028877 5.009642 7.301241 5.937032 7.144271 7.056699 7.786708 7.820937 5.119783 4.445748 6.129922 0.000000 5.815396 5.064579 2.533879 7.387574 6.500084 5.003333 7.104728 8.809047 7.636520 4.661780 4.236090 3.440045 2.158816 2.691403 3.924574 1.094939 3.447780 2.192175 6.746074 7.068141 8.007105 6.226322 7.136806 9.220140 8.930408 9.551843 8.136921 6.816034 8.450724 5.017153 0.000000 4.793439 7.543391 6.176779 8.019024 7.246762 5.947209 8.384967 9.413380 7.500652 4.688211 6.297330 3.440755 3.921685 5.413092 2.173586 3.436406 1.095211 2.179624 7.997507 7.280015 9.170071 7.590921 8.903015 9.437962 9.963102 10.085491 7.528300 6.563477 8.312164 2.513630 4.357393 0.000000 0.991832 4.853397 6.039008 3.025975 2.484408 2.505686 4.227902 4.000340 2.530844 1.976234 3.965960 3.253595 4.464629 4.795367 3.736084 5.699385 5.148230 5.985037 3.522769 2.044154 4.951065 4.172025 4.884093 3.760743 4.732362 4.720177 2.122687 2.371495 3.570228 3.320764 6.612925 5.773782 0.000000 6.099162 7.114364 4.951343 8.638857 7.786245 6.291276 8.629066 10.106895 8.475290 5.408506 6.040178 3.934799 3.443404 4.690165 3.445823 2.177337 2.181766 1.094853 8.292681 8.101949 9.472554 7.717974 8.913208 10.342210 10.445832 10.818572 8.768129 7.522818 9.285859 4.353959 2.533925 2.511905 7.060314 0.000000 C15H16O3 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 0 228.1586999999999 AuxInfo=1/0/N:7,8,9,17,18,15,16,5,12,13,6,10,14,11,4,1,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34OO1O1CCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s6;s2s6;s10;s12;s3s11s13;s12;s13;s15;s16s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7567226 0.2868204 0.2247161 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= 9870 NPrTT= 50512 LenC2= 8944 LenP2D= 29513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.56D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -805.420520211356 -805.460869779944 -0.040349568588 -805.207309995539 0.253559784405 -805.446267331446 -0.238957335907 -805.775425101304 -0.329157769857 -805.801648692443 -0.026223591139 -805.820201311853 -0.018552619410 -805.823703868017 -0.003502556164 -805.824278176640 -0.000574308622 -805.824437696675 -0.000159520035 -805.824449534958 -0.000011838283 -805.824451694900 -0.000002159942 -805.824441746522 0.000009948378 -805.824441587233 0.000000159289 -805.824441801383 -0.000000214150 -805.824442187569 -0.000000386186 -805.824442273539 -0.000000085970 -805.824442276507 -0.000000002968 -805.824442276779 -0.000000000272 -805.824442276786 -0.000000000007 -805.824442276805 -0.000000000019 -805.824442276782 0.000000000023 -805.824442277 22 8.018310007793e+02 -4.467117731105e+03 1.564942718316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736084. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 6.37D+02 1.49D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 2.29D+02 2.57D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 7.71D-01 6.23D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 3.14D-04 1.26D-03. 66 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 6.09D-08 2.31D-05. 11 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 1.41D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 2.84D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.934 19.879 192.692 -15.472 2.521 98.157 442.049 99.719 520.792 -45.875 6.006 161.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2557.600S Sun Mar 4 16:49:37 2018 -18.82752 -18.77278 -18.75931 -10.00648 -10.00088 -9.99108 -9.95112 -9.94028 -9.93577 -9.93259 -9.93235 -9.93179 -9.93165 -9.92671 -9.91314 -9.89763 -9.88842 -9.87874 -1.00932 -0.97161 -0.94272 -0.81503 -0.76947 -0.74782 -0.71254 -0.70373 -0.64345 -0.63869 -0.62700 -0.61718 -0.57414 -0.56412 -0.56038 -0.50429 -0.49511 -0.48718 -0.46229 -0.42751 -0.42611 -0.42360 -0.40848 -0.40376 -0.40203 -0.39649 -0.38176 -0.37482 -0.37083 -0.36628 -0.35490 -0.35177 -0.34643 -0.34133 -0.33034 -0.32552 -0.32382 -0.32107 -0.31554 -0.29615 -0.28866 -0.28815 -0.26666 -0.25239 -0.23251 -0.21668 -0.20003 -0.14693 -0.08355 -0.05234 -0.01619 0.01079 0.03249 0.07986 0.09352 0.09541 0.10054 0.10975 0.11278 0.11510 0.11715 0.12283 0.12883 0.13282 0.14100 0.14792 0.15296 0.15708 0.16258 0.16839 0.17967 0.18351 0.18722 0.19507 0.20152 0.20960 0.21725 0.22688 0.23341 0.24081 0.24498 0.25248 0.25726 0.26215 0.27398 0.27893 0.28590 0.28977 0.29472 0.29986 0.30934 0.31363 0.32508 0.33485 0.33986 0.34118 0.34676 0.34873 0.35521 0.36311 0.36894 0.37573 0.37927 0.38283 0.39120 0.39729 0.40794 0.41354 0.41732 0.42556 0.43059 0.44393 0.46637 0.48345 0.49358 0.49964 0.50182 0.51762 0.51865 0.52053 0.55635 0.56312 0.56763 0.58129 0.58945 0.60504 0.60639 0.63356 0.64708 0.67618 0.68166 0.70101 0.71727 0.75115 0.76480 0.78496 0.82350 0.82991 0.84475 0.86002 0.86774 0.88073 0.90520 0.92172 0.94886 0.96396 0.97422 0.98272 0.98865 0.99383 1.00223 1.03490 1.04675 1.08837 1.09068 1.09421 1.11038 1.11625 1.13264 1.14109 1.15872 1.17042 1.17317 1.19801 1.20764 1.22154 1.25055 1.28077 1.30793 1.31958 1.34310 1.45026 1.47024 1.65603 1.70519 1.77787 22.26690 22.45235 22.51043 22.55706 22.56440 22.56662 22.61458 22.63288 22.65032 22.65435 22.67035 22.68194 22.68791 22.74872 22.77338 41.49581 41.53670 41.57156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C C C 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 -0.398031 -0.161896 -0.135088 0.337458 -0.641527 0.266890 -0.711559 -0.718926 -0.756020 -0.017482 -0.157975 0.330336 0.297319 -0.217339 -0.377947 -0.375470 -0.222651 -0.232934 0.280474 0.200051 0.205119 0.213761 0.245590 0.204386 0.225444 0.216991 0.184456 0.242453 0.232111 0.288060 0.291516 0.239410 0.380769 0.242248 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 C C C C C C C C C C C C C C C -0.017261 -0.161896 -0.135088 0.337458 -0.161002 0.266890 -0.047089 -0.072105 -0.096999 -0.017482 -0.157975 0.330336 0.297319 -0.217339 -0.089887 -0.083953 0.016759 0.009314 0.00000 -5.58058848e-02 -2.40398651e+00 9.67078558e-02 2.43934430e+02 1.98786258e+01 1.92691866e+02 -1.54721200e+01 2.52131119e+00 9.81574370e+01 -9.5850 0.0007 0.0008 0.0008 2.4865 7.4694 38.3482 49.0627 55.9430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2501 48.8950 55.8760 95.6372 123.2167 160.0759 184.9029 202.5700 223.2253 247.4654 260.0182 268.4162 300.4850 307.1460 346.8107 354.2199 362.8175 374.0810 395.3039 407.8730 423.2651 434.1445 438.6230 471.2909 509.3751 532.0489 564.6555 627.2281 650.3564 676.9083 687.4527 727.2044 745.7286 790.5508 799.7198 862.7011 888.4750 903.8883 922.7652 928.8407 929.8635 936.5100 941.5845 989.6517 993.7530 1009.8306 1022.0214 1034.1240 1046.6324 1076.9477 1122.8187 1173.7494 1177.0970 1194.2407 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