Gaussian 09 GINC-KIMIK2077 CBGUSER 000265139 EM64L-G09RevD.01 5-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 192.12659999999994 0 1 AuxInfo=1/0/N:12,14,13,15,6,8,7,9,10,11,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s2s4;s1s3s5;s6;s7;s8s12;s9s13;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24959.inp" -scrdir="/scratch/" chk=000265139.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265139 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 14 15 10 11 10 11 5 6 7 10 8 9 11 12 16 17 13 18 19 14 20 21 15 22 23 14 24 15 25 26 27 1.4243 1.4243 1.1903 1.1903 1.5635 1.5315 1.5506 1.5443 1.5506 1.5315 1.5443 1.4951 1.1146 1.1161 1.4945 1.1105 1.1164 1.4946 1.1105 1.1164 1.4951 1.1146 1.1161 1.3344 1.0915 1.3344 1.0902 1.0902 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 12 12 16 4 4 4 13 13 18 5 5 5 14 14 20 5 5 5 15 15 22 1 1 2 1 1 3 6 6 14 7 7 15 8 8 12 9 9 13 1 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 6 7 10 7 10 10 8 9 11 9 11 11 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 2 4 4 3 5 5 14 24 24 15 25 25 12 26 26 13 27 27 110.5708 114.7659 112.127 101.2633 110.3768 113.0238 104.5463 112.1267 114.7658 101.2635 110.3767 104.5466 113.024 115.6277 109.2198 108.7323 109.4153 107.7652 105.6025 113.5463 109.5002 110.5762 110.4859 107.5595 104.8009 113.5454 109.5004 110.5763 110.4863 107.5596 104.8011 115.6273 109.2199 108.7322 109.4156 107.7653 105.6027 118.8337 107.2053 133.8791 118.8337 107.2054 133.879 124.1651 114.3048 121.5202 123.2297 114.8757 121.8637 123.229 114.8761 121.864 124.1649 114.3049 121.5203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 10 10 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 7 7 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 8 8 9 9 4 4 16 16 17 17 4 4 18 18 19 19 5 5 20 20 21 21 5 5 22 22 23 23 6 6 24 24 7 7 25 25 1 1 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 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 15 15 15 15 2 4 3 5 8 9 11 8 9 11 8 9 11 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 1 2 1 2 1 2 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 1 3 1 3 1 3 14 24 14 24 14 24 15 25 15 25 15 25 12 26 12 26 12 26 13 27 13 27 13 27 8 26 8 26 9 27 9 27 -171.2495 11.594 -171.2506 11.5925 45.2291 -81.7501 156.172 172.2089 45.2297 -76.8481 -76.8484 156.1724 34.0945 -26.5191 -150.4151 94.814 -154.3885 81.7156 -33.0554 88.9341 -34.9618 -149.7328 -42.4946 -166.5028 78.5103 86.8093 -37.1989 -152.1857 -151.3594 84.6324 -30.3545 -29.128 154.3285 -152.4088 31.0477 87.5165 -89.027 -42.4994 -166.5076 78.5051 86.804 -37.2042 -152.1915 -151.3645 84.6273 -30.3599 -26.5248 -150.4209 94.808 -154.3935 81.7105 -33.0607 88.9288 -34.9673 -149.7384 -29.1272 154.3288 87.5171 -89.0269 -152.4081 31.0479 4.9559 -176.1785 128.7497 -52.3848 -116.8957 61.9699 22.689 -159.3017 146.1602 -35.8304 -99.9951 78.0143 22.6942 -159.2964 146.1653 -35.8253 -99.9895 78.02 4.9617 -176.1727 128.7554 -52.3789 -116.8895 61.9761 -3.0863 179.04 178.1265 0.2529 -3.0864 178.1263 179.04 0.2528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6293 LenP2D= 22253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.14D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00541 0.00566 0.00707 0.00950 0.01119 0.01212 0.01441 0.01450 0.01855 0.01872 0.01967 0.02679 0.03472 0.03965 0.04020 0.04281 0.04575 0.05299 0.05353 0.05663 0.05745 0.06229 0.06668 0.07182 0.08085 0.08782 0.09236 0.09483 0.09764 0.09804 0.10615 0.11001 0.11415 0.12706 0.12868 0.15000 0.15993 0.15997 0.16000 0.18988 0.20045 0.21774 0.22014 0.22542 0.24342 0.24923 0.26778 0.26969 0.27202 0.28101 0.28578 0.28869 0.31901 0.31908 0.31933 0.31948 0.31964 0.31993 0.32089 0.32119 0.32248 0.32332 0.32545 0.32556 0.34629 0.34638 0.34773 0.34789 0.37689 0.40543 0.54848 0.55181 0.99106 1.09836 RFO step: Lambda=-1.07902039D-05. 1 2 3 0.00105889 0.00000133 0.00000000 0.00000528 0.00000512 0.00000512 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.75017 2.75017 2.33056 2.33056 2.96840 2.91768 2.97463 2.90005 2.97463 2.91771 2.90003 2.86018 2.09583 2.09428 2.86390 2.09129 2.09748 2.86389 2.09128 2.09748 2.86018 2.09583 2.09429 2.56256 2.07479 2.56256 2.07437 2.07437 2.07479 1.89252 2.01000 1.93761 1.76703 1.91804 1.99033 1.82879 1.93759 2.01001 1.76707 1.91806 1.82875 1.99032 2.00504 1.88759 1.89701 1.91406 1.90218 1.85180 1.96815 1.88353 1.93470 1.92942 1.90029 1.84381 1.96816 1.88353 1.93468 1.92943 1.90028 1.84382 2.00501 1.88760 1.89704 1.91406 1.90217 1.85180 2.11591 1.87826 2.28683 2.11591 1.87823 2.28683 2.16269 2.03149 2.08898 2.15262 2.03746 2.09266 2.15260 2.03748 2.09266 2.16270 2.03148 2.08898 -2.99161 0.21362 -2.99180 0.21373 0.85200 -1.34158 2.78573 3.04557 0.85198 -1.30389 -1.30386 2.78575 0.62988 -0.49789 -2.64205 1.63800 -2.70152 1.43751 -0.56563 1.53455 -0.60961 -2.61275 -0.77965 -2.91585 1.35605 1.46433 -0.67186 -2.68315 -2.67344 1.47355 -0.53774 -0.53471 2.67901 -2.70397 0.50976 1.48128 -1.58818 -0.77971 -2.91592 1.35597 1.46428 -0.67192 -2.68322 -2.67351 1.47347 -0.53783 -0.49792 -2.64207 1.63795 -2.70154 1.43749 -0.56567 1.53456 -0.60959 -2.61275 -0.53479 2.67929 1.48118 -1.58793 -2.70408 0.51000 0.07078 -3.07834 2.20067 -0.94844 -2.06232 1.07175 0.39539 -2.77812 2.50561 -0.66790 -1.75951 1.35016 0.39542 -2.77809 2.50564 -0.66787 -1.75947 1.35021 0.07085 -3.07832 2.20074 -0.94844 -2.06226 1.07175 -0.02418 -3.13289 3.12517 0.01646 -0.02423 3.12518 -3.13294 0.01647 -0.00022 -0.00022 -0.00191 -0.00191 -0.00019 0.00016 0.00020 -0.00005 0.00020 0.00016 -0.00005 -0.00019 0.00004 0.00011 -0.00025 -0.00003 0.00014 -0.00025 -0.00003 0.00014 -0.00019 0.00004 0.00011 -0.00026 -0.00002 -0.00026 -0.00003 -0.00003 -0.00002 0.00025 -0.00002 -0.00008 0.00004 0.00009 -0.00007 0.00004 -0.00008 -0.00003 0.00004 0.00009 0.00004 -0.00007 0.00000 0.00005 0.00011 -0.00004 -0.00006 -0.00005 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00005 0.00011 -0.00004 -0.00006 -0.00005 -0.00016 -0.00017 0.00033 -0.00016 -0.00017 0.00033 0.00002 -0.00014 0.00012 0.00007 -0.00016 0.00009 0.00007 -0.00016 0.00009 0.00002 -0.00014 0.00012 -0.00004 -0.00001 -0.00003 -0.00002 -0.00005 -0.00009 -0.00002 -0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00005 -0.00003 -0.00001 -0.00003 0.00002 0.00005 0.00003 -0.00005 -0.00003 -0.00005 0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00006 0.00005 0.00010 -0.00006 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00005 0.00001 0.00006 -0.00005 -0.00001 0.00005 0.00010 0.00000 0.00002 0.00003 0.00005 -0.00009 -0.00008 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00009 -0.00008 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00048 -0.00048 -0.00030 -0.00030 -0.00072 0.00026 -0.00057 0.00097 -0.00057 0.00026 0.00097 0.00023 -0.00004 0.00011 0.00027 -0.00002 0.00013 0.00027 -0.00002 0.00013 0.00023 -0.00004 0.00011 0.00007 0.00005 0.00007 0.00005 0.00005 0.00005 -0.00012 -0.00025 0.00011 -0.00040 0.00030 -0.00009 0.00033 0.00011 -0.00025 -0.00039 0.00030 0.00033 -0.00009 0.00017 -0.00004 0.00033 0.00020 -0.00027 -0.00044 0.00022 0.00008 0.00015 0.00003 -0.00022 -0.00030 0.00022 0.00008 0.00015 0.00003 -0.00021 -0.00030 0.00017 -0.00004 0.00033 0.00020 -0.00027 -0.00044 0.00016 -0.00003 -0.00026 0.00016 -0.00003 -0.00026 -0.00021 -0.00024 0.00045 -0.00030 -0.00013 0.00042 -0.00030 -0.00013 0.00042 -0.00021 -0.00024 0.00045 -0.00041 0.00037 -0.00039 0.00034 0.00028 -0.00002 0.00051 0.00058 0.00029 0.00081 0.00081 0.00051 0.00103 -0.00039 -0.00074 -0.00037 -0.00060 -0.00094 -0.00057 -0.00117 -0.00151 -0.00114 -0.00039 -0.00063 -0.00040 -0.00040 -0.00064 -0.00041 -0.00014 -0.00039 -0.00015 -0.00112 -0.00025 -0.00050 0.00037 -0.00104 -0.00017 -0.00039 -0.00063 -0.00039 -0.00040 -0.00065 -0.00041 -0.00014 -0.00039 -0.00015 -0.00040 -0.00074 -0.00038 -0.00060 -0.00095 -0.00058 -0.00117 -0.00152 -0.00115 -0.00110 -0.00029 -0.00102 -0.00021 -0.00047 0.00033 0.00053 0.00066 0.00075 0.00088 0.00018 0.00032 0.00027 0.00007 0.00055 0.00035 0.00008 -0.00012 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0.00059 0.00042 0.00045 0.00146 0.00149 0.00056 0.00059 0.00026 0.00037 0.00089 0.00101 -0.00083 -0.00072 -0.00067 -0.00066 -0.00077 -0.00077 -0.00065 -0.00076 -0.00065 -0.00076 2.74923 2.74924 2.32844 2.32844 2.96816 2.91814 2.97485 2.90027 2.97485 2.91816 2.90028 2.85947 2.09600 2.09470 2.86298 2.09125 2.09798 2.86298 2.09124 2.09798 2.85947 2.09600 2.09470 2.56185 2.07466 2.56185 2.07421 2.07421 2.07466 1.89407 2.00965 1.93753 1.76727 1.91864 1.98983 1.82887 1.93751 2.00965 1.76734 1.91865 1.82882 1.98982 2.00557 1.88803 1.89799 1.91365 1.90144 1.85090 1.96863 1.88388 1.93439 1.92980 1.90019 1.84293 1.96863 1.88387 1.93438 1.92981 1.90019 1.84294 2.00555 1.88803 1.89803 1.91366 1.90142 1.85090 2.11529 1.87734 2.28819 2.11531 1.87739 2.28821 2.16261 2.03051 2.09004 2.15258 2.03651 2.09365 2.15257 2.03652 2.09366 2.16262 2.03050 2.09003 -2.99392 0.21391 -2.99341 0.21303 0.85096 -1.34307 2.78487 3.04499 0.85097 -1.30428 -1.30425 2.78490 0.62966 -0.49743 -2.64176 1.63861 -2.70117 1.43768 -0.56513 1.53470 -0.60963 -2.61245 -0.77947 -2.91669 1.35622 1.46446 -0.67277 -2.68304 -2.67353 1.47243 -0.53784 -0.53456 2.68223 -2.70328 0.51352 1.48146 -1.58493 -0.77951 -2.91674 1.35617 1.46441 -0.67283 -2.68310 -2.67362 1.47233 -0.53794 -0.49748 -2.64180 1.63855 -2.70120 1.43766 -0.56518 1.53472 -0.60960 -2.61243 -0.53405 2.68118 1.48197 -1.58600 -2.70280 0.51242 0.07104 -3.07797 2.20157 -0.94744 -2.06315 1.07103 0.39581 -2.77767 2.50707 -0.66640 -1.75895 1.35075 0.39584 -2.77764 2.50711 -0.66638 -1.75891 1.35080 0.07111 -3.07795 2.20163 -0.94743 -2.06309 1.07104 -0.02485 -3.13355 3.12439 0.01569 -0.02488 3.12442 -3.13359 0.01571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001914 0.000223 0.006122 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.047782e-06 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 14 15 10 11 10 11 5 6 7 10 8 9 11 12 16 17 13 18 19 14 20 21 15 22 23 14 24 15 25 26 27 1.4553 1.4553 1.2333 1.2333 1.5708 1.544 1.5741 1.5346 1.5741 1.544 1.5346 1.5135 1.1091 1.1082 1.5155 1.1067 1.1099 1.5155 1.1067 1.1099 1.5135 1.1091 1.1082 1.356 1.0979 1.356 1.0977 1.0977 1.0979 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0019|-DE/DX = -0.0019|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 10 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 12 12 16 4 4 4 13 13 18 5 5 5 14 14 20 5 5 5 15 15 22 1 1 2 1 1 3 6 6 14 7 7 15 8 8 12 9 9 13 1 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 6 7 10 7 10 10 8 9 11 9 11 11 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 2 4 4 3 5 5 14 24 24 15 25 25 12 26 26 13 27 27 108.4337 115.1644 111.017 101.2436 109.8955 114.0375 104.7818 111.0157 115.165 101.2455 109.8967 104.7798 114.0368 114.8801 108.1512 108.6907 109.6674 108.9869 106.1003 112.7668 107.9184 110.8499 110.5477 108.8788 105.6425 112.7674 107.9182 110.849 110.5481 108.8782 105.6433 114.8788 108.1515 108.6922 109.6675 108.9861 106.1005 121.2329 107.6162 131.0255 121.2329 107.6147 131.0258 123.9132 116.3957 119.6898 123.3362 116.738 119.9007 123.3351 116.7389 119.9009 123.9138 116.3953 119.6895 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 11 11 10 10 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 7 7 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 8 8 9 9 4 4 16 16 17 17 4 4 18 18 19 19 5 5 20 20 21 21 5 5 22 22 23 23 6 6 24 24 7 7 25 1 1 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 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 15 15 15 2 4 3 5 8 9 11 8 9 11 8 9 11 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 1 2 1 2 1 2 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 1 3 1 3 1 3 14 24 14 24 14 24 15 25 15 25 15 25 12 26 12 26 12 26 13 27 13 27 13 27 8 26 8 26 9 27 9 -171.4064 12.2394 -171.4174 12.2461 48.8161 -76.867 159.6107 174.4982 48.8151 -74.7072 -74.7054 159.6115 36.0892 -28.527 -151.3781 93.8505 -154.7856 82.3633 -32.4081 87.9232 -34.9279 -149.6993 -44.6709 -167.0657 77.6959 83.8998 -38.495 -153.7334 -153.177 84.4282 -30.8103 -30.6368 153.4962 -154.9259 29.2071 84.8711 -90.9959 -44.6742 -167.0697 77.6915 83.8973 -38.4983 -153.7371 -153.181 84.4235 -30.8153 -28.5289 -151.3795 93.8478 -154.7871 82.3622 -32.4104 87.9239 -34.9268 -149.6994 -30.6413 153.5117 84.8653 -90.9817 -154.9321 29.2209 4.0552 -176.3758 126.0892 -54.3418 -118.1624 61.4066 22.6543 -159.1745 143.5608 -38.268 -100.8126 77.3586 22.6558 -159.1729 143.5627 -38.2661 -100.8099 77.3614 4.0593 -176.375 126.0929 -54.3414 -118.1588 61.4069 -1.3855 -179.5016 179.0589 0.9428 -1.3881 179.0597 -179.504 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 192.12659999999994 AuxInfo=1/0/N:12,14,13,15,6,8,7,9,10,11,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s2s4;s1s3s5;s6;s7;s8s12;s9s13;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254098 0.000000 2.254096 4.470495 0.000000 2.390544 2.519884 3.551452 0.000000 2.390543 3.551448 2.519883 1.563464 0.000000 3.716711 3.075930 4.947347 1.531454 2.606882 0.000000 3.077841 3.248992 3.976182 1.550608 2.583622 2.530501 0.000000 3.077853 3.976172 3.248996 2.583616 1.550609 2.993716 3.959348 0.000000 3.716707 4.947342 3.075932 2.606878 1.531451 3.378673 2.993725 2.530497 0.000000 1.424343 1.190331 3.443643 1.544251 2.402557 2.565149 2.447842 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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 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 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 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 1.13244 0.85914 0.96010 0.88206 1.12564 1.19499 1.09756 0.30098 0.34548 0.29024 1.13247 0.85915 0.98095 0.82215 1.06001 1.26619 1.08035 0.26179 0.36136 0.29514 1.13247 0.85915 0.98095 0.82215 1.06013 1.26541 1.08101 0.26203 0.36055 0.29571 1.17430 0.81388 0.71906 0.57697 0.88148 0.85497 0.86576 0.02195 0.01789 -0.11087 1.17430 0.81388 0.71906 0.57698 0.88156 0.85480 0.86586 0.02200 0.01802 -0.11099 1.17421 0.81414 0.72011 0.69712 0.89262 0.89623 0.90894 0.12958 0.15108 0.17796 1.17424 0.81410 0.72094 0.69587 0.87418 0.91739 0.89415 0.10814 0.18814 0.15801 1.17424 0.81410 0.72094 0.69586 0.87425 0.91731 0.89415 0.10835 0.18786 0.15807 1.17421 0.81414 0.72011 0.69712 0.89249 0.89642 0.90889 0.12935 0.15121 0.17804 1.17460 0.81373 0.80246 0.26300 0.78694 0.90323 0.77020 0.09749 0.14939 0.12072 1.17460 0.81373 0.80246 0.26300 0.78674 0.90364 0.76999 0.09754 0.14923 0.12082 1.17440 0.81414 0.75128 0.49659 0.85815 0.83620 0.91404 0.15274 0.18648 0.01218 1.17438 0.81415 0.74954 0.49289 0.84747 0.82211 0.94344 0.13436 0.14946 0.07991 1.17438 0.81415 0.74954 0.49290 0.84728 0.82239 0.94335 0.13472 0.14866 0.08036 1.17440 0.81414 0.75128 0.49659 0.85843 0.83564 0.91432 0.15254 0.18685 0.01203 0.50432 0.24663 0.50619 0.25575 0.50961 0.24748 0.50730 0.24277 0.50961 0.24748 0.50730 0.24277 0.50432 0.24663 0.50619 0.25575 0.51761 0.26434 0.51764 0.25823 0.51764 0.25823 0.51761 0.26434 -0.0044 -5.3923 0.0103 5.3924 -89.2634 -97.9119 -82.9970 0.0084 7.5422 0.0224 0.7940 -7.8544 7.0604 0.0084 7.5422 0.0224 -0.0036 -13.3759 0.0611 0.1077 -21.7347 0.0646 -0.0563 -11.0406 -0.0447 16.3899 -1167.8761 -1108.4861 -844.1108 0.1319 16.2279 0.1161 0.1458 35.6957 0.2781 -356.5041 -335.2736 -334.0805 0.0635 25.2136 -0.0244 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 0 192.12659999999994 AuxInfo=1/0/N:12,14,13,15,6,8,7,9,10,11,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s2s4;s1s3s5;s6;s7;s8s12;s9s13;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345266 0.000000 2.345264 4.628881 0.000000 2.413491 2.522052 3.581928 0.000000 2.413456 3.581858 2.522042 1.570809 0.000000 3.773094 3.066405 4.995109 1.543971 2.629416 0.000000 3.084111 3.281873 3.960732 1.574108 2.592074 2.552608 0.000000 3.083973 3.960506 3.281720 2.592054 1.574108 3.033502 3.988219 0.000000 3.773094 4.995096 3.066439 2.629435 1.543983 3.366745 3.033540 2.552636 0.000000 1.455330 1.233281 3.524988 1.534640 2.400544 2.582495 2.462845 3.030663 3.813826 0.000000 1.455327 3.524977 1.233280 2.400567 1.534628 3.813823 3.030737 2.462803 2.582484 2.361229 0.000000 4.386056 3.864123 5.361807 2.577012 2.931105 1.513542 3.890065 2.528701 3.609346 3.403390 4.256444 0.000000 4.147893 4.738119 4.223931 2.573117 2.933997 3.293027 1.515510 4.399176 2.533766 3.790638 3.574995 4.405369 0.000000 4.147812 4.223742 4.737998 2.934008 2.573124 2.533759 4.399182 1.515507 3.293034 3.574981 3.790621 1.356049 4.815914 0.000000 4.386081 5.361861 3.864230 2.931110 2.577003 3.609361 2.528716 3.890080 1.513542 4.256445 3.403365 4.301985 1.356049 4.405388 0.000000 4.044573 2.651016 5.669417 2.163509 3.507529 1.109068 2.961130 3.839501 4.409254 2.641238 4.445921 2.156560 3.983980 3.275560 4.547106 0.000000 4.573014 3.984819 5.522198 2.169963 3.148588 1.108248 2.568555 3.767901 3.403067 3.461053 4.426575 2.147208 2.887484 3.224663 3.257950 1.771994 0.000000 3.816882 3.327571 5.014574 2.185043 3.522601 2.603309 1.106661 4.754141 3.988384 2.885380 4.030633 4.100442 2.167670 4.890446 3.356231 2.652701 2.462445 0.000000 2.713652 3.269349 3.602199 2.225641 2.998565 3.479573 1.109936 4.438653 3.563296 2.491347 2.849694 4.762650 2.148788 5.110864 3.113939 3.752712 3.650342 1.766084 0.000000 3.816701 5.014336 3.327328 3.522591 2.185040 3.988371 4.754160 1.106660 2.603357 4.030544 2.885290 3.356230 4.890468 2.167671 4.100488 4.877597 4.569224 5.615184 5.163206 0.000000 2.713439 3.601847 3.269180 2.998496 2.225633 3.563203 4.438607 1.109940 3.479605 2.849542 2.491309 3.113901 5.110826 2.148779 4.762647 4.125402 4.476661 5.163142 4.694097 1.766096 0.000000 4.044567 5.669396 2.651036 3.507551 2.163522 4.409250 3.839561 2.961153 1.109066 4.445921 2.641227 4.547082 3.275584 3.983971 2.156560 5.425829 4.509077 4.877636 4.125535 2.652729 3.752763 0.000000 4.573012 5.522157 3.984826 3.148606 2.169994 3.403060 3.767910 2.568632 1.108249 4.426588 3.461059 3.257931 3.224640 2.887517 2.147198 4.509072 3.345090 4.569193 4.476725 2.462575 3.650427 1.771997 0.000000 5.420890 4.601938 6.456665 3.564776 4.016417 2.230200 4.746744 3.520714 4.554353 4.340791 5.353541 1.097930 5.207972 2.125837 5.137402 2.549632 2.580500 4.772362 5.679713 4.244941 4.052729 5.507175 4.047869 0.000000 5.065359 5.505412 5.132184 3.547454 4.030817 4.105951 2.235770 5.491031 3.524716 4.677332 4.576679 5.300162 1.097708 5.831439 2.127888 4.660847 3.514359 2.487806 2.687617 5.965715 6.200713 4.176380 4.138940 5.997215 0.000000 5.065258 5.131964 5.505250 4.030827 3.547461 3.524713 5.491037 2.235778 4.105957 4.576661 4.677308 2.127890 5.831441 1.097708 5.300185 4.176357 4.138973 5.965690 6.200753 2.487815 2.687637 4.660832 3.514395 2.447118 6.834083 0.000000 5.420910 6.456722 4.602040 4.016422 3.564768 4.554371 3.520722 4.746769 2.230195 5.353541 4.340760 5.137401 2.125833 5.207996 1.097929 5.507203 4.047895 4.244931 4.052759 4.772426 5.679727 2.549626 2.580484 5.877160 2.447110 5.997245 0.000000 0.7394369 0.7002939 0.6263339 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6287 LenP2D= 22219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.27D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.895424303240 -688.770837513276 0.124586789964 -689.119044027382 -0.348206514106 -689.146010537249 -0.026966509867 -689.214376121517 -0.068365584268 -689.233894690673 -0.019518569155 -689.235053091787 -0.001158401115 -689.235099745333 -0.000046653545 -689.235100945468 -0.000001200136 -689.235478997335 -0.000378051867 -689.235478848072 0.000000149263 -689.235479264073 -0.000000416001 -689.235479629069 -0.000000364996 -689.235479663126 -0.000000034056 -689.235479666214 -0.000000003089 -689.235479666385 -0.000000000170 -689.235479666407 -0.000000000023 -689.235479666368 0.000000000039 -689.235479666 18 6.866667583728e+02 -3.696789803546e+03 1.276399603940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72781973e-03 -2.12150953e+00 4.07091156e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000012169 0.014115482 -0.000030393 0.052249343 0.021092997 -0.046667588 -0.052214623 0.021359206 0.046585624 0.010122731 0.006426597 -0.000012369 -0.010107107 0.006453208 -0.000016894 -0.002185580 -0.006211253 -0.012412169 -0.001911804 0.011207080 -0.009388414 0.001929224 0.011236792 0.009339234 0.002171814 -0.006170326 0.012439314 -0.038541935 -0.027415645 0.036092214 0.038498038 -0.027619168 -0.035978422 0.007245583 -0.008846263 -0.014972161 -0.000960196 0.000935557 -0.017905086 0.000958443 0.001003931 0.017904031 -0.007257653 -0.008773746 0.015005761 -0.003052412 -0.000103509 0.001751554 0.001559599 0.003496796 0.000073571 0.001075040 0.000497294 0.003117995 0.001783044 -0.001892750 -0.000460818 -0.001074127 0.000486928 -0.003120268 -0.001786954 -0.001886003 0.000469627 0.003050833 -0.000115028 -0.001752180 -0.001553049 0.003495752 -0.000087510 0.003979702 -0.003150129 0.002434924 -0.005162279 -0.003232733 -0.001320732 0.005157575 -0.003237297 0.001333428 -0.003985422 -0.003153771 -0.002422273 0.052249343 0.015981102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.245499848963 -689.246729890934 -0.001230041970 -689.246617471138 0.000112419796 -689.246752522118 -0.000135050981 -689.246754528838 -0.000002006720 -689.247100250446 -0.000345721607 -689.247100670474 -0.000000420028 -689.247100510606 0.000000159868 -689.247100731125 -0.000000220519 -689.247100733809 -0.000000002684 -689.247100735470 -0.000000001661 -689.247100735531 -0.000000000061 -689.247100735513 0.000000000018 -689.247100736 13 6.859104240960e+02 -3.678133674267e+03 1.267560638995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 -18.830640 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0.437253 0.445643 0.472886 0.487391 0.501243 0.506475 0.514183 0.520406 0.544838 0.558827 0.580689 0.585233 0.605342 0.646824 0.648862 0.653483 0.681484 0.716363 0.730036 0.754351 0.758075 0.774485 0.806474 0.831729 0.848717 0.852260 0.873640 0.878874 0.905334 0.907915 0.937631 0.960104 0.986114 1.000013 1.010461 1.012601 1.077411 1.084159 1.105131 1.105372 1.135308 1.147700 1.156754 1.167421 1.199606 1.225420 1.266080 1.287517 1.357078 1.461773 1.477407 1.679807 1.687454 1.740575 22.333760 22.414855 22.453096 22.480006 22.569334 22.599265 22.618229 22.638021 22.652546 22.665411 22.711893 22.713146 41.491545 41.517991 41.538139 29.114569 29.116289 29.116404 15.954643 15.955635 15.957999 15.956275 15.956014 15.956694 15.955970 15.956229 15.955035 15.955610 15.957709 15.957791 2.452456 2.701898 2.824788 1.433399 1.460736 1.472164 1.630717 1.466076 1.942856 1.516028 1.480210 1.693318 1.322418 1.310996 1.404688 1.222625 1.263681 1.244927 1.841558 1.531483 1.622201 2.118452 1.526779 1.210985 1.385532 1.366605 1.584777 1.414089 1.244519 1.369444 2.068240 1.421085 1.562423 1.542969 2.448976 2.202791 2.463245 1.181823 1.180392 2.238224 2.411657 1.321186 1.411219 2.267496 1.631108 1.522421 1.465489 1.353577 1.484434 1.255109 1.319776 1.315217 1.166333 1.486975 1.293829 1.354467 1.303311 1.387694 1.491882 1.674877 1.735942 1.696636 1.202092 1.609894 1.489834 1.689863 1.759255 1.499626 1.385194 1.272096 1.407346 1.799725 1.563364 1.382398 1.921582 1.746782 1.456252 1.977588 2.037301 1.464178 1.823641 1.726004 1.388857 1.825329 2.406916 1.557758 1.697507 2.314712 2.074275 2.552957 2.213009 2.285017 1.672499 1.921470 3.065465 3.081085 2.071059 2.402598 1.966303 2.125809 2.036882 2.143100 2.167592 2.712911 2.628906 2.061235 2.195305 2.323384 2.426080 2.332927 2.305391 2.537633 2.577444 2.649981 2.579248 2.776633 2.746258 2.862670 2.935016 2.777332 2.755845 2.845894 3.083637 3.088493 3.083845 3.056904 2.714527 2.891377 2.789923 3.124877 2.767458 2.998674 2.624620 2.762766 2.841484 2.667711 2.936260 3.000213 2.895249 2.971539 3.012568 5.013420 5.175442 5.457466 57.409223 57.398193 57.391862 57.405690 57.409549 57.409232 57.416573 57.393589 57.391426 57.401221 57.387836 57.380794 105.848167 105.843143 105.837587 6.859104240960D+02 PT1204.100S Mon Mar 5 15:28:57 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.188628 -0.119559 -0.119558 0.184600 0.184535 -0.561987 -0.545158 -0.545132 -0.561970 0.118227 0.118239 -0.196214 -0.207723 -0.207729 -0.196217 0.249053 0.238059 0.242910 0.249935 0.242906 0.249933 0.249048 0.238061 0.218054 0.224129 0.224131 0.218054 0.00000 -9.96098 -9.96092 -9.93058 -9.93058 -9.92242 -9.92242 -9.91919 -9.91919 -9.91863 -9.91863 -1.04113 -0.99947 -0.95774 -0.81634 -0.74858 -0.73561 -0.70937 -0.67081 -0.62035 -0.60694 -0.60180 -0.56271 -0.52096 -0.48945 -0.48201 -0.45879 -0.44299 -0.44085 -0.42726 -0.41285 -0.41132 -0.39594 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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 -18.83064 -18.79284 -18.79284 -10.05056 -10.05055 -9.96098 -9.96092 -9.93058 -9.93058 -9.92242 -9.92242 -9.91919 -9.91919 -9.91863 -9.91863 -1.04113 -0.99947 -0.95774 -0.81634 -0.74858 -0.73561 -0.70937 -0.67081 -0.62035 -0.60694 -0.60180 -0.56271 -0.52096 -0.48945 -0.48201 -0.45879 -0.44299 -0.44085 -0.42726 -0.41285 -0.41132 -0.39594 -0.39561 -0.38596 -0.38119 -0.36619 -0.36158 -0.35802 -0.35466 -0.34213 -0.33862 -0.31811 -0.30992 -0.29272 -0.29173 -0.25716 -0.24256 -0.23594 -0.22757 -0.08936 -0.06071 -0.04011 -0.02712 0.04109 0.07174 0.08597 0.09222 0.09290 0.09682 0.09992 0.10058 0.11794 0.12193 0.12734 0.13329 0.13543 0.15188 0.15523 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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 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 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 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 1.13253 0.85908 0.96448 0.89671 1.10759 1.17894 1.09553 0.30174 0.34686 0.31437 1.13256 0.85908 0.98427 0.84577 1.03968 1.27617 1.05290 0.26852 0.38723 0.30649 1.13256 0.85908 0.98427 0.84577 1.03980 1.27544 1.05351 0.26876 0.38652 0.30696 1.17434 0.81389 0.71991 0.57998 0.87412 0.85318 0.86054 0.03579 0.00897 -0.08474 1.17434 0.81389 0.71991 0.58000 0.87419 0.85303 0.86062 0.03587 0.00902 -0.08483 1.17422 0.81415 0.72065 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.197824 -0.152679 -0.152682 0.164034 0.163967 -0.545730 -0.526740 -0.526716 -0.545724 0.139361 0.139376 -0.192717 -0.205614 -0.205623 -0.192715 0.251448 0.240950 0.241217 0.252858 0.241215 0.252861 0.251446 0.240951 0.213917 0.218621 0.218625 0.213917 0.00000 -1.85940567e-03 -2.13734500e+00 3.97266017e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0047 -5.4326 0.0101 5.4326 -90.2414 -97.4992 -83.2053 0.0103 8.1954 0.0198 0.0739 -7.1839 7.1100 0.0103 8.1954 0.0198 -0.0134 -14.1445 0.0527 0.1086 -24.5848 0.0704 -0.0546 -10.5924 -0.0448 16.2825 -1197.8021 -1114.8581 -851.9703 0.1549 28.3882 0.1242 0.1183 38.1032 0.2537 -360.0081 -341.8004 -336.2748 0.0477 27.7707 -0.0261 0 -689.2471007 7.128E-9 4.657E-4 0.054953,-5.3410601,5.2861071,0.0076257,6.0930996,0.0147002 C01 [X(C12H12O3)] -0.0018594 -2.137345 0.0039727 @ -0.000006675 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192.12659999999994 AuxInfo=1/0/N:12,14,13,15,6,8,7,9,10,11,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s2s4;s1s3s5;s6;s7;s8s12;s9s13;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000265139 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:12,14,13,15,6,8,7,9,10,11,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s2s4;s1s3s5;s6;s7;s8s12;s9s13;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28994.inp" -scrdir="/scratch/" chk=000265139-Freq.chk nprocshared=4 mem=3GB #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 000265139 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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| 0.001649 0.000492 0.032172 0.013219 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.591324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.4155116812 174 408 174 54 54 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 27 27 27 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 0 192.12659999999994 AuxInfo=1/0/N:12,14,13,15,6,8,7,9,10,11,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s2s4;s1s3s5;s6;s7;s8s12;s9s13;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345266 0.000000 2.345264 4.628881 0.000000 2.413491 2.522052 3.581928 0.000000 2.413456 3.581858 2.522042 1.570810 0.000000 3.773093 3.066405 4.995109 1.543971 2.629416 0.000000 3.084111 3.281873 3.960732 1.574107 2.592074 2.552608 0.000000 3.083972 3.960505 3.281719 2.592054 1.574108 3.033502 3.988218 0.000000 3.773094 4.995096 3.066438 2.629436 1.543983 3.366746 3.033541 2.552636 0.000000 1.455330 1.233282 3.524988 1.534640 2.400544 2.582494 2.462845 3.030662 3.813826 0.000000 1.455327 3.524976 1.233281 2.400567 1.534628 3.813822 3.030736 2.462803 2.582484 2.361228 0.000000 4.386056 3.864123 5.361807 2.577012 2.931105 1.513542 3.890064 2.528702 3.609346 3.403389 4.256444 0.000000 4.147893 4.738119 4.223931 2.573117 2.933998 3.293027 1.515510 4.399176 2.533766 3.790638 3.574995 4.405369 0.000000 4.147811 4.223742 4.737998 2.934009 2.573124 2.533760 4.399182 1.515507 3.293034 3.574981 3.790622 1.356050 4.815914 0.000000 4.386081 5.361861 3.864229 2.931110 2.577003 3.609361 2.528716 3.890080 1.513542 4.256445 3.403365 4.301985 1.356048 4.405389 0.000000 4.044573 2.651016 5.669417 2.163509 3.507529 1.109067 2.961131 3.839501 4.409255 2.641238 4.445921 2.156559 3.983981 3.275560 4.547106 0.000000 4.573014 3.984819 5.522198 2.169962 3.148588 1.108248 2.568554 3.767901 3.403067 3.461052 4.426575 2.147207 2.887485 3.224664 3.257950 1.771994 0.000000 3.816882 3.327571 5.014574 2.185043 3.522601 2.603309 1.106662 4.754141 3.988385 2.885380 4.030633 4.100442 2.167670 4.890447 3.356230 2.652701 2.462444 0.000000 2.713652 3.269348 3.602199 2.225641 2.998566 3.479573 1.109936 4.438652 3.563296 2.491347 2.849693 4.762650 2.148788 5.110864 3.113938 3.752712 3.650342 1.766084 0.000000 3.816701 5.014336 3.327327 3.522592 2.185040 3.988371 4.754160 1.106661 2.603357 4.030544 2.885290 3.356231 4.890468 2.167672 4.100488 4.877597 4.569225 5.615185 5.163206 0.000000 2.713439 3.601847 3.269180 2.998496 2.225632 3.563203 4.438607 1.109940 3.479605 2.849541 2.491309 3.113902 5.110826 2.148779 4.762647 4.125402 4.476661 5.163142 4.694096 1.766096 0.000000 4.044567 5.669396 2.651036 3.507551 2.163522 4.409250 3.839562 2.961153 1.109066 4.445921 2.641227 4.547082 3.275584 3.983972 2.156561 5.425830 4.509077 4.877637 4.125535 2.652729 3.752763 0.000000 4.573012 5.522157 3.984826 3.148606 2.169994 3.403060 3.767909 2.568633 1.108249 4.426588 3.461060 3.257931 3.224639 2.887517 2.147198 4.509072 3.345090 4.569193 4.476725 2.462575 3.650427 1.771998 0.000000 5.420890 4.601939 6.456665 3.564776 4.016417 2.230201 4.746744 3.520714 4.554354 4.340790 5.353542 1.097930 5.207973 2.125837 5.137402 2.549632 2.580501 4.772363 5.679713 4.244941 4.052729 5.507176 4.047869 0.000000 5.065359 5.505412 5.132184 3.547454 4.030817 4.105951 2.235771 5.491031 3.524717 4.677332 4.576679 5.300161 1.097709 5.831440 2.127888 4.660847 3.514359 2.487806 2.687617 5.965715 6.200713 4.176381 4.138940 5.997216 0.000000 5.065257 5.131964 5.505249 4.030827 3.547461 3.524714 5.491037 2.235778 4.105956 4.576660 4.677308 2.127891 5.831441 1.097708 5.300185 4.176357 4.138974 5.965690 6.200753 2.487815 2.687636 4.660832 3.514395 2.447118 6.834082 0.000000 5.420910 6.456722 4.602039 4.016422 3.564768 4.554371 3.520722 4.746769 2.230195 5.353540 4.340761 5.137401 2.125833 5.207997 1.097929 5.507204 4.047895 4.244931 4.052759 4.772426 5.679727 2.549626 2.580484 5.877161 2.447110 5.997244 0.000000 C12H12O3 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 0 192.12659999999994 AuxInfo=1/0/N:12,14,13,15,6,8,7,9,10,11,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s2s4;s1s3s5;s6;s7;s8s12;s9s13;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7394370 0.7002939 0.6263339 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= 6555 NPrTT= 33762 LenC2= 6287 LenP2D= 22219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.27D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.911193474094 -688.679124340635 0.232069133459 -689.106744678297 -0.427620337662 -689.185257201906 -0.078512523609 -689.215120840906 -0.029863638999 -689.245567871694 -0.030447030789 -689.246722645811 -0.001154774117 -689.246773246543 -0.000050600732 -689.246775456670 -0.000002210127 -689.247156164611 -0.000380707941 -689.247154772383 0.000001392227 -689.247156967524 -0.000002195140 -689.247157124844 -0.000000157321 -689.247157231037 -0.000000106193 -689.247157237529 -0.000000006492 -689.247157237778 -0.000000000249 -689.247157237784 -0.000000000005 -689.247157237790 -0.000000000006 -689.247157238 18 6.859100995313e+02 -3.678133017943e+03 1.267560249493e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 1.96D+02 6.67D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 8.68D+01 2.77D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 2.44D-01 5.82D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 2.39D-04 1.38D-03. 52 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 3.21D-08 1.41D-05. 8 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 2.88D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.34D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 387 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.919 -0.003 109.727 -10.290 0.006 130.518 224.093 -0.012 189.529 -53.658 0.023 267.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.600S Mon Mar 5 15:35:29 2018 -18.83064 -18.79285 -18.79285 -10.05056 -10.05055 -9.96100 -9.96093 -9.93059 -9.93058 -9.92242 -9.92242 -9.91920 -9.91919 -9.91864 -9.91864 -1.04113 -0.99948 -0.95775 -0.81635 -0.74858 -0.73561 -0.70938 -0.67081 -0.62035 -0.60694 -0.60181 -0.56272 -0.52097 -0.48946 -0.48202 -0.45879 -0.44299 -0.44085 -0.42727 -0.41285 -0.41133 -0.39594 -0.39561 -0.38596 -0.38120 -0.36619 -0.36158 -0.35802 -0.35466 -0.34213 -0.33862 -0.31811 -0.30992 -0.29273 -0.29174 -0.25717 -0.24256 -0.23595 -0.22757 -0.08936 -0.06071 -0.04011 -0.02712 0.04108 0.07174 0.08596 0.09222 0.09290 0.09683 0.09992 0.10059 0.11793 0.12191 0.12735 0.13329 0.13543 0.15187 0.15523 0.16373 0.16459 0.16874 0.18642 0.19589 0.19599 0.20427 0.22748 0.23065 0.25970 0.26509 0.26863 0.28177 0.28269 0.28766 0.28960 0.30378 0.31024 0.31185 0.33109 0.34196 0.35476 0.36084 0.36146 0.36716 0.37909 0.38397 0.39990 0.41333 0.41802 0.42633 0.43012 0.43727 0.44565 0.47289 0.48734 0.50124 0.50647 0.51417 0.52041 0.54485 0.55884 0.58065 0.58527 0.60532 0.64683 0.64886 0.65347 0.68148 0.71635 0.73002 0.75435 0.75806 0.77448 0.80649 0.83174 0.84872 0.85226 0.87366 0.87886 0.90534 0.90793 0.93766 0.96007 0.98611 1.00002 1.01047 1.01260 1.07742 1.08414 1.10514 1.10535 1.13530 1.14769 1.15675 1.16742 1.19961 1.22542 1.26607 1.28750 1.35707 1.46176 1.47738 1.67983 1.68745 1.74057 22.33375 22.41485 22.45309 22.48000 22.56932 22.59926 22.61822 22.63801 22.65254 22.66540 22.71188 22.71313 41.49154 41.51799 41.53813 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.197886 -0.152711 -0.152715 0.163598 0.163547 -0.545494 -0.526466 -0.526458 -0.545486 0.139480 0.139501 -0.192754 -0.205658 -0.205662 -0.192751 0.251435 0.240951 0.241205 0.252823 0.241204 0.252829 0.251433 0.240952 0.213924 0.218616 0.218620 0.213924 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 C C C C C C C C C C C C -0.197886 -0.152711 -0.152715 0.163598 0.163547 -0.053107 -0.032438 -0.032426 -0.053101 0.139480 0.139501 0.021170 0.012958 0.012958 0.021173 0.00000 -3.20008192e-04 -2.13719214e+00 2.11506814e-04 1.22918519e+02 -2.94391530e-03 1.09726764e+02 -1.02903471e+01 5.77679304e-03 1.30518434e+02 -0.0007 -0.0005 -0.0003 14.6488 15.5767 16.2565 76.2284 99.8714 105.2841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.2058 99.8626 105.2533 143.8541 182.0760 226.1781 243.6303 289.1573 301.9461 349.7984 372.2424 383.3450 400.4719 466.4752 482.2833 545.0147 570.5904 627.2958 639.5514 660.0905 678.3104 690.7313 699.9990 735.9428 798.9323 800.1708 858.3164 863.9183 882.8956 912.4422 933.6559 935.1891 975.0417 975.2433 1002.3955 1006.1073 1016.5941 1050.0094 1072.8394 1078.6273 1102.9567 1140.4108 1144.0610 1185.9410 1206.8321 1240.1337 1241.6283 1284.7024 1295.4464 1327.7126 1328.3240 1344.2131 1347.9568 1372.8056 1376.6552 1447.8733 1452.6597 1467.7638 1469.6850 1686.6616 1687.2034 1692.6189 1760.4720 2969.0135 2969.5168 2972.8176 2972.9717 3016.7031 3017.9569 3026.4329 3026.5088 3108.6195 3108.6510 3138.3558 3139.0211 3.6082 5.1744 3.0653 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