Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 71 71 456 (5D, 7F) 6-311G(d,p) 108 108 C1[X(C14H19O5)] C1[X(C14H19O5)] RM062X 6-311G(d,p) FTS #p opt=(ts,modredundant,noeigen,maxstep=3,recalc=10,tight) freq6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 248.1468000000001 1 1 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/PTSB/RUN/alt_TS1_2_tight.log mem=300GB chk=alt_TS1_2_tight.chk #p opt=(ts,modredundant,noeigen,maxstep=3,recalc=10,tight) freq 6-311g 1/5=1,7=10,8=3,10=4,11=1,18=120,26=3,38=1,71=10/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32201,71=2,72=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 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=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,8=3,10=4,11=1,18=20,26=3,71=10/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=2,72=9,74=-55,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,8=3,11=1,18=20,26=3,71=10/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 1 12 1 1 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 23 29 29 29 33 34 34 34 2 6 14 3 15 4 16 5 17 6 7 11 28 8 18 19 9 13 20 10 11 21 22 12 27 33 13 23 29 24 25 26 38 30 31 32 34 35 36 37 1.3811 1.3985 1.0839 1.4038 1.0834 1.3939 1.3492 1.3986 1.0821 1.3936 1.5111 2.9275 1.0856 1.5741 1.0919 1.0931 1.4194 1.5285 1.5262 1.4009 1.4807 1.095 1.1032 2.5433 1.0868 1.2502 1.2086 1.3254 1.4213 1.0892 1.0912 1.0912 0.973 1.0877 1.0938 1.0936 1.4612 1.0877 1.087 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 6 10 10 10 12 12 27 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 30 30 31 11 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 29 29 29 29 29 29 33 34 34 34 34 34 34 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 28 11 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 33 12 27 33 27 33 33 13 12 23 23 29 24 25 26 25 26 26 38 30 31 32 31 32 32 34 35 36 37 36 37 37 120.3802 119.6772 119.9422 119.788 121.7077 118.4946 120.0565 115.7269 124.2165 119.937 120.8777 119.1682 119.7476 119.7187 120.4685 120.0551 110.0796 120.1502 80.6054 119.7891 80.2688 113.6409 109.7306 109.1378 107.207 110.3799 106.4872 114.6483 109.5312 110.7421 108.6018 103.9094 109.1856 124.2001 119.4863 108.8708 109.5811 106.5276 104.6369 107.0671 94.6197 119.2827 61.0396 114.4322 84.5549 126.2701 115.6408 71.2466 120.2472 118.0259 97.5359 124.0627 112.3669 123.558 117.8707 110.296 108.5748 110.2315 109.1259 109.459 109.1262 109.0671 105.8926 111.0321 111.0277 109.5037 109.4957 109.8046 120.697 109.3478 105.9171 105.7888 112.1041 112.0496 111.233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 1 5 5 5 5 28 28 28 28 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 6 10 27 33 6 10 12 27 11 11 8 12 3 3 3 11 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 13 13 16 16 16 33 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 33 33 33 33 13 13 23 23 29 29 29 34 34 34 3 15 3 15 5 11 28 5 11 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 28 1 11 28 8 18 19 8 18 19 10 12 27 33 10 12 27 33 10 12 27 33 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 33 6 12 27 33 6 12 27 33 13 13 13 13 34 34 34 34 8 23 38 38 30 31 32 35 36 37 -1.2886 179.8623 178.4785 -0.3706 -0.2144 -90.8287 178.9304 -179.9808 89.4049 -0.8361 1.2597 -178.8812 -179.8544 0.0047 0.272 178.7543 -179.5745 -1.0922 179.9797 -0.1678 -1.7694 175.3068 179.7224 -3.2014 1.7469 109.5841 -177.4009 -175.307 -67.4698 5.5451 -60.6244 59.3799 175.7138 116.4304 -123.5654 -7.2315 81.5508 167.8908 -149.1309 -39.3496 -37.1356 49.2044 92.1827 -158.036 -159.7708 -73.4308 -30.4526 79.3288 -5.3537 -127.7089 111.8136 -126.7768 110.868 -9.6096 117.6295 -4.7257 -125.2032 -61.2786 61.5788 177.719 109.4133 -69.3448 -16.4812 164.7607 -129.1663 52.0756 57.5641 -61.9616 178.5509 -178.8484 61.626 -57.8615 -63.119 177.3554 57.8679 -5.0406 -127.6324 115.5735 73.4574 -45.5706 16.3618 -166.6037 -162.8064 78.1657 140.098 -42.8675 -49.6086 -168.6365 -106.7041 70.3304 -19.8019 72.4508 -58.8458 -170.9588 -66.6202 -175.0527 85.8537 2.239 -36.7466 141.8752 178.4154 -0.35 179.9885 61.2124 -61.2472 -6.8423 114.145 -127.6905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 475 A 456 A 760 475 1570.0114387714 38 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 456 RedAO= T EigKep= 1.73D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Berny optimization. saddle point Step number 3 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00310 0.00185 0.00296 0.00331 0.00377 0.00486 0.00559 0.00652 0.01188 0.01270 0.01412 0.01490 0.01730 0.01882 0.01921 0.01933 0.01987 0.02078 0.02203 0.02333 0.02403 0.02520 0.02837 0.02960 0.03322 0.03408 0.03700 0.03977 0.04172 0.04440 0.04500 0.04805 0.05450 0.05499 0.06038 0.06379 0.07581 0.07924 0.07966 0.08185 0.08585 0.08661 0.08997 0.09394 0.10409 0.11007 0.11035 0.11334 0.11518 0.12137 0.12672 0.12877 0.13291 0.13521 0.14074 0.14950 0.15753 0.15971 0.17438 0.17919 0.18163 0.18986 0.19074 0.19205 0.19253 0.19467 0.22154 0.23531 0.23972 0.24388 0.27024 0.27587 0.27844 0.29130 0.31184 0.32031 0.32786 0.33448 0.33805 0.33918 0.34305 0.34426 0.34517 0.34684 0.35033 0.35234 0.35562 0.35670 0.35866 0.35895 0.36055 0.36133 0.36253 0.36489 0.36525 0.36870 0.37090 0.38165 0.39368 0.42851 0.45332 0.46178 0.46926 0.51182 0.51256 0.59378 0.72171 0.81995 1.031041919e-11 0.00000000e+00 Linear search 1 2 0.00000950 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.60997 2.64273 2.04824 2.65277 2.04739 2.63403 2.54969 2.64301 2.04491 2.63346 2.85562 5.53188 2.05144 2.97458 2.06331 2.06566 2.68235 2.88854 2.88409 2.64733 2.79813 2.06931 2.08467 4.80644 2.05371 2.36255 2.28384 2.50466 2.68586 2.05822 2.06206 2.06214 1.83872 2.05540 2.06698 2.06659 2.76123 2.05541 2.05415 2.05218 2.10103 2.08876 2.09339 2.09069 2.12420 2.06812 2.09539 2.01981 2.16798 2.09329 2.10971 2.07988 2.08999 2.08950 2.10256 2.09536 1.92121 2.09702 1.40680 2.09071 1.40103 1.98342 1.91515 1.90482 1.87112 1.92649 1.85855 2.00098 1.91169 1.93280 1.89546 1.81357 1.90566 2.16771 2.08545 1.90017 1.91254 1.85923 1.82627 1.86867 1.65158 2.08188 1.06540 1.99706 1.47566 2.20384 2.01830 1.24340 2.09886 2.05995 1.70228 2.16530 1.96118 2.15650 2.05723 1.92503 1.89499 1.92391 1.90460 1.91042 1.90462 1.90357 1.84817 1.93787 1.93780 1.91120 1.91106 1.91645 2.10656 1.90848 1.84860 1.84636 1.95659 1.95563 1.94138 -0.02248 3.13920 3.11504 -0.00647 -0.00375 -1.58521 3.12291 -3.14126 1.56047 -0.01460 0.02199 -3.12206 -3.13905 0.00009 0.00473 3.11982 -3.13419 -0.01909 3.14119 -0.00297 -0.03086 3.05972 3.13677 -0.05583 0.03048 1.91253 -3.09623 -3.05971 -1.17766 0.09676 -1.05807 1.03640 3.06680 2.03213 -2.15658 -0.12617 1.42343 2.93032 -2.60283 -0.68669 -0.64803 0.85886 1.60890 -2.75815 -2.78840 -1.28151 -0.53147 1.38466 -0.09339 -2.22890 1.95156 -2.21262 1.93506 -0.16768 2.05308 -0.08243 -2.18516 -1.06954 1.07473 3.10178 1.90963 -1.21029 -0.28764 2.87563 -2.25438 0.90889 1.00476 -1.08134 3.11638 -3.12143 1.07566 -1.00981 -1.10156 3.09552 1.01006 -0.08781 -2.22743 2.01732 1.28194 -0.79548 0.28524 -2.90802 -2.84163 1.36414 2.44485 -0.74841 -0.86597 -2.94339 -1.86267 1.22726 -0.34564 1.26459 -1.02707 -2.98376 -1.16271 -3.05529 1.49843 0.03911 -0.64137 2.47618 3.11395 -0.00610 3.14143 1.06840 -1.06892 -0.11945 1.99218 -2.22865 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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1.89546 1.81357 1.90566 2.16771 2.08544 1.90017 1.91254 1.85923 1.82627 1.86867 1.65157 2.08188 1.06540 1.99707 1.47566 2.20384 2.01830 1.24341 2.09885 2.05995 1.70228 2.16530 1.96118 2.15650 2.05723 1.92502 1.89499 1.92391 1.90460 1.91042 1.90462 1.90357 1.84817 1.93787 1.93780 1.91120 1.91106 1.91645 2.10656 1.90848 1.84860 1.84636 1.95659 1.95563 1.94138 -0.02248 3.13920 3.11504 -0.00647 -0.00375 -1.58521 3.12291 -3.14126 1.56047 -0.01460 0.02199 -3.12206 -3.13905 0.00009 0.00473 3.11982 -3.13419 -0.01909 3.14120 -0.00297 -0.03086 3.05972 3.13677 -0.05583 0.03048 1.91253 -3.09623 -3.05971 -1.17766 0.09676 -1.05807 1.03640 3.06680 2.03213 -2.15658 -0.12618 1.42343 2.93031 -2.60283 -0.68670 -0.64803 0.85885 1.60890 -2.75816 -2.78841 -1.28152 -0.53148 1.38466 -0.09339 -2.22890 1.95156 -2.21262 1.93506 -0.16768 2.05307 -0.08243 -2.18516 -1.06954 1.07474 3.10178 1.90963 -1.21029 -0.28764 2.87563 -2.25438 0.90889 1.00476 -1.08134 3.11638 -3.12143 1.07566 -1.00980 -1.10156 3.09552 1.01006 -0.08782 -2.22744 2.01731 1.28195 -0.79547 0.28526 -2.90800 -2.84163 1.36414 2.44487 -0.74839 -0.86596 -2.94338 -1.86265 1.22727 -0.34564 1.26459 -1.02707 -2.98376 -1.16271 -3.05529 1.49843 0.03911 -0.64137 2.47617 3.11395 -0.00610 3.14143 1.06840 -1.06892 -0.11946 1.99217 -2.22866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000057 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 2.577712e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 23 29 29 29 33 34 34 34 2 6 14 3 15 4 16 5 17 6 7 11 28 8 18 19 9 13 20 10 11 21 22 12 27 33 13 23 29 24 25 26 38 30 31 32 34 35 36 37 1.3811 1.3985 1.0839 1.4038 1.0834 1.3939 1.3492 1.3986 1.0821 1.3936 1.5111 2.9273 1.0856 1.5741 1.0919 1.0931 1.4194 1.5286 1.5262 1.4009 1.4807 1.095 1.1032 2.5435 1.0868 1.2502 1.2086 1.3254 1.4213 1.0892 1.0912 1.0912 0.973 1.0877 1.0938 1.0936 1.4612 1.0877 1.087 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 6 10 10 10 12 12 27 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 30 30 31 11 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 29 29 29 29 29 29 33 34 34 34 34 34 34 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 28 11 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 33 12 27 33 27 33 33 13 12 23 23 29 24 25 26 25 26 26 38 30 31 32 31 32 32 34 35 36 37 36 37 37 120.3801 119.6773 119.9421 119.7878 121.7077 118.4948 120.0567 115.7268 124.2163 119.9369 120.8775 119.1686 119.7475 119.7194 120.468 120.0553 110.0772 120.1503 80.6037 119.7889 80.2731 113.6414 109.7302 109.1379 107.207 110.3797 106.4872 114.6479 109.5318 110.7411 108.6018 103.9098 109.186 124.2005 119.4873 108.8717 109.5803 106.5261 104.6377 107.0668 94.6284 119.2827 61.0428 114.4229 84.549 126.2707 115.6401 71.2418 120.2558 118.0262 97.5337 124.0624 112.3671 123.5581 117.8706 110.2958 108.5747 110.2318 109.1253 109.4592 109.1266 109.0668 105.8926 111.032 111.0277 109.5037 109.4959 109.8045 120.6969 109.348 105.9171 105.7888 112.1041 112.0494 111.233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 1 5 5 5 5 28 28 28 28 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 6 10 27 33 6 10 12 27 11 11 8 12 3 3 3 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 13 13 16 16 16 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 33 33 33 33 13 13 23 23 29 29 29 34 34 3 15 3 15 5 11 28 5 11 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 28 1 11 28 8 18 19 8 18 19 10 12 27 33 10 12 27 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-170.9568 -66.6184 -175.0555 85.8539 2.241 -36.7476 141.8744 178.416 -0.3496 179.9909 61.2148 -61.2447 -6.8442 114.1433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.381135 0.000000 2.409257 1.403784 0.000000 2.788181 2.423534 1.393871 0.000000 2.418647 2.794946 2.417602 1.398621 0.000000 1.398472 2.411823 2.785938 2.415024 1.393565 0.000000 3.805894 4.303735 3.798128 2.516972 1.511128 2.522129 0.000000 4.774842 5.091903 4.411874 3.142853 2.582427 3.630494 1.574083 0.000000 4.534145 4.619744 3.922345 2.934182 2.776431 3.710032 2.521144 1.419436 0.000000 3.971475 4.175310 3.861662 3.259178 2.963352 3.385394 3.161455 2.492541 1.400909 0.000000 3.651988 4.324004 4.414278 3.841685 3.029902 2.927482 3.159796 2.931832 2.489393 1.480706 0.000000 5.829343 6.456740 6.159821 5.132423 4.287296 4.724626 3.413621 2.422079 2.700991 2.818906 2.543315 0.000000 5.623443 6.192202 5.731141 4.534431 3.697710 4.391592 2.534363 1.528550 2.394884 3.017202 2.955553 1.208558 0.000000 1.083881 2.136513 3.391744 3.871990 3.399808 2.154913 4.674313 5.661880 5.428341 4.696466 4.130228 6.421454 6.338523 0.000000 2.157383 1.083432 2.143737 3.393776 3.878058 3.404869 5.386454 6.126696 5.544331 4.994994 5.161429 7.412560 7.218147 2.487304 0.000000 3.603657 2.331391 1.349237 2.424539 3.680198 4.132580 4.939869 5.363572 4.723767 4.742339 5.526674 7.194488 6.763851 4.466447 2.520137 0.000000 3.870219 3.410275 2.159178 1.082123 2.145319 3.390344 2.700987 2.992729 2.841433 3.566602 4.403433 5.234595 4.507190 4.954042 4.292106 2.714445 0.000000 4.457112 4.817934 4.142892 2.807272 2.142356 3.248583 1.091857 2.164888 3.249424 4.118755 4.246596 4.224107 3.167422 5.356877 5.882324 5.152978 2.714247 0.000000 3.981227 4.780356 4.552932 3.407600 2.135753 2.585438 1.093099 2.207034 3.228966 3.603548 3.136567 3.266310 2.502612 4.657329 5.848279 5.792512 3.751073 1.750559 0.000000 5.924923 6.010475 5.046396 3.723494 3.580961 4.845646 2.551206 1.526194 2.320687 3.686678 4.404962 3.497279 2.489785 6.898306 7.016000 5.739958 3.118065 2.476156 3.316568 0.000000 4.897223 5.029139 4.730968 4.242940 4.055615 4.425166 4.162999 3.233393 2.038126 1.095029 2.077039 2.971077 3.470655 5.533670 5.732780 5.448426 4.445040 5.092263 4.558521 4.252214 0.000000 3.320922 3.276710 3.018608 2.773267 2.800119 3.098125 3.496403 3.179466 2.053143 1.103165 2.057909 3.892688 3.984895 4.074293 4.001550 3.824041 3.244136 4.390533 4.047402 4.264017 1.767805 0.000000 6.466271 7.105690 6.614790 5.320727 4.414979 5.128718 2.994933 2.373826 3.559863 4.313305 4.139216 2.233434 1.325404 7.161968 8.168024 7.662274 5.206143 3.263438 2.748716 2.798533 4.792866 5.229087 0.000000 6.446281 6.645818 5.725327 4.346548 4.036242 5.256996 2.766991 2.160724 3.285922 4.581087 5.069480 3.905340 2.753990 7.386982 7.684699 6.472907 3.767319 2.368202 3.325939 1.089162 5.194505 5.185554 2.524723 0.000000 5.719523 5.578317 4.447076 3.187265 3.434258 4.804930 2.777847 2.140319 2.553421 3.904474 4.803545 4.382081 3.432673 6.759696 6.529619 4.963435 2.353676 2.533794 3.751160 1.091196 4.535098 4.214382 3.824249 1.776453 0.000000 6.709216 6.743792 5.762099 4.528898 4.469789 5.683365 3.505086 2.161467 2.546532 3.882321 4.741297 3.490394 2.710796 7.667484 7.706688 6.347407 3.883518 3.552996 4.189560 1.091240 4.173382 4.568003 3.075300 1.780157 1.778149 0.000000 3.616051 4.515541 4.634525 3.888798 2.760319 2.582676 2.614535 2.743429 2.849278 2.297294 1.086779 2.423283 2.598586 4.065741 5.443351 5.870109 4.471518 3.684263 2.274381 4.267681 3.034962 2.866380 3.553635 4.721074 4.757826 4.763810 0.000000 2.158523 3.393910 3.871247 3.398269 2.150268 1.085573 2.725180 3.874668 4.179241 3.805882 2.945215 4.540485 4.280656 2.484752 4.303862 5.217561 4.284448 3.483857 2.327302 5.193081 4.787565 3.760089 4.877219 5.463906 5.349080 6.021801 2.283281 0.000000 4.781569 3.638130 2.373490 2.799393 4.197343 5.010878 5.143951 5.333518 4.731995 5.100063 6.124149 7.371384 6.822426 5.736199 3.939377 1.421295 2.501014 5.161857 6.139751 5.326913 5.727855 4.352429 7.639727 6.056017 4.390041 5.839120 6.465333 6.074109 0.000000 5.601518 4.343107 3.245656 3.863381 5.256192 5.985542 6.231349 6.375920 5.695908 6.000989 7.066925 8.365457 7.855456 6.478635 4.404602 2.012401 3.580191 6.233229 7.224181 6.304548 6.529947 5.195123 8.690942 7.042788 5.337303 6.738917 7.473519 7.062467 1.087673 0.000000 5.011484 4.003054 2.695945 2.782412 4.114284 5.062198 4.868976 4.744470 3.995781 4.452630 5.647224 6.691289 6.195777 6.007755 4.431675 2.081428 2.284751 4.972631 5.906065 4.667663 4.961025 3.816496 7.073437 5.509316 3.770321 5.027659 6.081361 6.084915 1.093797 1.781523 0.000000 5.003062 4.002844 2.696022 2.784967 4.119943 5.055397 4.914541 5.262419 4.944721 5.518598 6.455127 7.493546 6.787713 5.993148 4.431239 2.081217 2.303989 4.709568 5.917675 5.086811 6.255025 4.900723 7.438390 5.653358 4.083273 5.714751 6.628308 6.068732 1.093592 1.781268 1.789663 0.000000 4.013974 4.723548 5.082788 4.788159 4.054434 3.627781 4.364891 4.164550 3.575245 2.314654 1.250206 3.351846 4.032014 4.214307 5.374229 6.129135 5.444292 5.455612 4.241250 5.614032 2.466145 2.625240 5.189966 6.299182 5.998563 5.861911 2.005226 3.553046 6.875592 7.733484 6.425221 7.333478 0.000000 4.386749 5.375143 5.995594 5.750872 4.805965 4.038514 5.079718 5.154720 4.842869 3.695350 2.358641 4.092328 4.798433 4.261307 5.960106 7.133685 6.518775 6.147314 4.663203 6.665064 3.903526 3.960706 5.747234 7.198125 7.119516 6.994788 2.524689 3.612513 8.015388 8.884812 7.679457 8.410661 1.461179 0.000000 4.347159 5.494251 6.072372 5.659069 4.521534 3.739121 4.602858 4.859095 4.854573 3.938241 2.463430 3.831351 4.392051 4.249897 6.194380 7.312424 6.416524 5.616194 3.992282 6.374563 4.338392 4.313354 5.153887 6.758915 6.895990 6.801061 2.138203 3.067453 8.156872 9.095776 7.864128 8.414926 2.090731 1.087679 0.000000 4.031503 5.010539 5.849274 5.846967 5.002525 4.021611 5.556186 5.812950 5.413428 4.189991 2.985936 5.059667 5.666787 3.683171 5.435064 6.940796 6.725034 6.599927 5.195849 7.322380 4.456963 4.174120 6.632925 7.887679 7.650725 7.722798 3.202524 3.677188 7.970487 8.775102 7.750319 8.417365 2.046413 1.087009 1.804001 0.000000 5.449903 6.381356 6.960900 6.694634 5.778562 5.098789 5.922243 5.796347 5.439625 4.283141 3.058901 4.328254 5.230391 5.305060 6.925688 8.048595 7.396571 6.993630 5.485146 7.265261 4.237727 4.664803 6.156137 7.804053 7.804345 7.463301 3.310451 4.657725 8.880951 9.728604 8.464815 9.319040 2.043985 1.085968 1.802560 1.793306 0.000000 7.090954 7.825582 7.433052 6.182452 5.202567 5.759990 3.838950 3.223824 4.264145 4.839486 4.488946 2.312993 1.883089 7.695093 8.873002 8.513607 6.127566 4.174401 3.418373 3.704145 5.187590 5.824289 0.973010 3.429900 4.756780 3.820630 3.891057 5.374726 8.542690 9.591127 7.952914 8.380655 5.387870 5.787321 5.160425 6.749074 6.049519 0.000000 C14H19O5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5097027 0.3035718 0.2296139 -19.77747 -19.69639 -19.66431 -19.66173 -19.64944 -10.73358 -10.70795 -10.64629 -10.64126 -10.63434 -10.62167 -10.58844 -10.57455 -10.56808 -10.56046 -10.55467 -10.55323 -10.55282 -10.54444 -1.32714 -1.27487 -1.20839 -1.20600 -1.17457 -0.98369 -0.95554 -0.92600 -0.88526 -0.86215 -0.83652 -0.81149 -0.78906 -0.77811 -0.76970 -0.70828 -0.69722 -0.68656 -0.66964 -0.64696 -0.63162 -0.61743 -0.61041 -0.60306 -0.58774 -0.57640 -0.57136 -0.56420 -0.55618 -0.54553 -0.53828 -0.52867 -0.51438 -0.50870 -0.49645 -0.49359 -0.48297 -0.47920 -0.47162 -0.46320 -0.45829 -0.45327 -0.44100 -0.43134 -0.42992 -0.41764 -0.40463 -0.39931 -0.39226 -0.36196 -0.32232 -0.29317 -0.07279 -0.00290 0.02122 0.02797 0.04510 0.06570 0.06745 0.07915 0.08405 0.09931 0.10200 0.10682 0.12187 0.12763 0.13126 0.13265 0.13629 0.13969 0.14687 0.15641 0.16011 0.16536 0.16689 0.17118 0.18743 0.19372 0.21044 0.22063 0.22876 0.24547 0.26098 0.26740 0.28115 0.28785 0.28975 0.29695 0.30564 0.30909 0.32517 0.34209 0.34663 0.35282 0.35345 0.36446 0.36591 0.37747 0.38149 0.38534 0.39967 0.40512 0.42076 0.42704 0.43411 0.43853 0.45162 0.45801 0.45918 0.47318 0.47956 0.48294 0.49275 0.49857 0.51251 0.51846 0.52300 0.52845 0.53988 0.55078 0.55245 0.55666 0.56333 0.56890 0.57580 0.58091 0.58262 0.59277 0.59515 0.60440 0.61153 0.61650 0.62565 0.63005 0.63139 0.63641 0.63941 0.64615 0.64937 0.65895 0.65990 0.67054 0.67940 0.68412 0.68799 0.69392 0.69947 0.70641 0.71391 0.72095 0.74589 0.75765 0.76607 0.77468 0.77611 0.79375 0.80962 0.82089 0.83708 0.84408 0.84706 0.86427 0.88498 0.89440 0.91437 0.92719 0.93237 0.93975 0.94980 0.96864 0.97702 0.99440 1.00905 1.02069 1.02764 1.03321 1.06246 1.06708 1.08370 1.09299 1.10381 1.12854 1.14249 1.15755 1.16275 1.18098 1.18624 1.21492 1.22303 1.24063 1.24440 1.25335 1.26946 1.28778 1.29734 1.31207 1.34374 1.35575 1.36020 1.38862 1.40308 1.40836 1.41329 1.42822 1.43511 1.45204 1.45293 1.45808 1.46288 1.47074 1.48487 1.48690 1.48850 1.49635 1.50486 1.51064 1.51475 1.52218 1.52926 1.53418 1.55106 1.56140 1.56831 1.58215 1.58719 1.59786 1.60403 1.61133 1.61631 1.62324 1.63236 1.63771 1.65179 1.65270 1.66304 1.67049 1.67882 1.68590 1.70231 1.70898 1.71088 1.71677 1.72832 1.73947 1.74670 1.76213 1.77456 1.78467 1.78882 1.79859 1.80080 1.80829 1.82817 1.84021 1.85829 1.86762 1.88072 1.89976 1.90464 1.91899 1.92092 1.92914 1.93238 1.95405 1.95914 1.97160 1.98062 1.99002 1.99801 2.00210 2.01230 2.03700 2.05458 2.06417 2.06934 2.07434 2.09522 2.11100 2.11770 2.12772 2.15972 2.16380 2.18051 2.18607 2.19519 2.21343 2.23461 2.24770 2.29452 2.29813 2.31280 2.34342 2.35413 2.36171 2.37792 2.39523 2.40046 2.41403 2.43471 2.44350 2.44655 2.45308 2.46574 2.46994 2.47704 2.49289 2.50237 2.50994 2.51895 2.52512 2.54491 2.55726 2.57866 2.58738 2.59223 2.60253 2.61381 2.62813 2.63390 2.64032 2.65265 2.65979 2.67035 2.67604 2.68330 2.71350 2.72701 2.75039 2.76839 2.78698 2.80590 2.80715 2.82752 2.83600 2.84832 2.86565 2.86825 2.89366 2.90350 2.90804 2.93702 2.95519 2.96718 2.97619 3.00148 3.01505 3.02794 3.03532 3.05179 3.06936 3.08434 3.10435 3.11079 3.13056 3.13841 3.15066 3.16615 3.17520 3.18090 3.21917 3.24403 3.25283 3.29734 3.30223 3.31350 3.35639 3.37752 3.39288 3.40577 3.43756 3.45277 3.46242 3.48803 3.55393 3.60987 3.64537 3.66401 3.67401 3.73944 3.78767 3.79524 3.80452 3.80868 3.82260 3.83717 3.84805 3.85302 3.86504 3.88890 3.94585 3.98465 4.03318 4.04618 4.10046 4.13183 4.15470 4.17331 4.19939 4.21527 4.22609 4.35177 4.39764 4.85267 4.94515 4.96374 5.01728 5.05774 5.17076 5.19524 5.27280 5.31460 5.37488 5.39659 5.63778 5.73571 5.85937 5.86046 5.90267 23.61277 23.76076 23.80345 23.86305 23.89565 23.90409 23.95281 23.96616 23.99060 24.01631 24.02837 24.14300 24.16539 24.24814 49.92193 49.93886 50.02858 50.05507 50.09729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H O C H H H H -0.118658 -0.146268 0.187172 -0.132852 -0.154409 -0.193632 -0.281936 -0.099245 -0.372873 -0.055793 0.209574 -0.397875 0.488615 0.161474 0.164213 -0.374475 0.190844 0.222994 0.198300 -0.320044 0.230380 0.234315 -0.351640 0.171408 0.173846 0.168758 0.227381 0.175471 -0.231527 0.171002 0.155556 0.158462 -0.206165 -0.185690 0.188314 0.211497 0.210835 0.322671 1.00000 -6.3586 5.2562 0.9004 8.2988 -86.2861 -68.1008 -107.4074 -15.0476 -9.9713 1.0740 0.9787 19.1639 -20.1426 -15.0476 -9.9713 1.0740 -95.3678 95.8305 -24.1759 -43.7922 -15.8032 7.5587 -18.3520 4.6710 -1.9084 14.4968 -3121.6443 -1594.1511 -687.6463 -51.0714 -202.9161 -204.4419 -0.6800 -36.2769 -17.0942 -690.6563 -694.7138 -450.6704 16.1846 6.0654 -23.9554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.381134 0.000000 2.409255 1.403785 0.000000 2.788185 2.423538 1.393871 0.000000 2.418652 2.794950 2.417601 1.398622 0.000000 1.398473 2.411823 2.785934 2.415025 1.393567 0.000000 3.805897 4.303743 3.798137 2.516983 1.511131 2.522127 0.000000 4.774878 5.091945 4.411906 3.142866 2.582436 3.630516 1.574082 0.000000 4.534212 4.619800 3.922360 2.934151 2.776430 3.710081 2.521137 1.419436 0.000000 3.971556 4.175349 3.861634 3.259111 2.963348 3.385466 3.161463 2.492543 1.400907 0.000000 3.651820 4.323795 4.414049 3.841471 3.029743 2.927347 3.159747 2.931850 2.489403 1.480706 0.000000 5.829346 6.456733 6.159797 5.132388 4.287280 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2.368236 3.325903 1.089162 5.194464 5.185602 2.524691 0.000000 5.719562 5.578394 4.447163 3.187312 3.434246 4.804928 2.777779 2.140316 2.553465 3.904514 4.803545 4.382098 3.432681 6.759732 6.529712 4.963554 2.353730 2.533667 3.751078 1.091197 4.535183 4.214424 3.824243 1.776449 0.000000 6.709248 6.743830 5.762123 4.528894 4.469783 5.683379 3.505076 2.161469 2.546511 3.882302 4.741354 3.490432 2.710845 7.667521 7.706735 6.347437 3.883486 3.552977 4.189554 1.091240 4.173350 4.567946 3.075375 1.780159 1.778155 0.000000 3.615974 4.515440 4.634409 3.888685 2.760233 2.582611 2.614508 2.743418 2.849269 2.297299 1.086779 2.423324 2.598601 4.065685 5.443253 5.869989 4.471403 3.684244 2.274398 4.267668 3.034887 2.866496 3.553644 4.721053 4.757796 4.763823 0.000000 2.158525 3.393909 3.871243 3.398268 2.150267 1.085573 2.725168 3.874683 4.179298 3.805988 2.945170 4.540507 4.280653 2.484754 4.303862 5.217556 4.284451 3.483825 2.327283 5.193074 4.787635 3.760395 4.877177 5.463889 5.349046 6.021811 2.283278 0.000000 4.781564 3.638128 2.373488 2.799386 4.197338 5.010872 5.143962 5.333556 4.731988 5.099996 6.123943 7.371368 6.822452 5.736196 3.939376 1.421295 2.501002 5.161867 6.139757 5.327012 5.727915 4.352312 7.639790 6.056186 4.390176 5.839152 6.465226 6.074101 0.000000 5.601515 4.343106 3.245655 3.863375 5.256188 5.985536 6.231362 6.375967 5.695918 6.000938 7.066729 8.365453 7.855493 6.478633 4.404602 2.012401 3.580179 6.233235 7.224188 6.304658 6.530038 5.195007 8.691015 7.042965 5.337452 6.738963 7.473419 7.062460 1.087673 0.000000 5.011507 4.003073 2.695958 2.782421 4.114305 5.062222 4.869019 4.744539 3.995792 4.452565 5.647055 6.691295 6.195832 6.007781 4.431692 2.081427 2.284734 4.972676 5.906104 4.667803 4.961086 3.816336 7.073535 5.509518 3.770523 5.027724 6.081283 6.084941 1.093798 1.781523 0.000000 5.003026 4.002818 2.696001 2.784941 4.119906 5.055355 4.914515 5.262414 4.944666 5.518499 6.454901 7.493501 6.787705 5.993113 4.431218 2.081216 2.303978 4.709541 5.917646 5.086859 6.255036 4.900605 7.438424 5.653493 4.083330 5.714734 6.628176 6.068684 1.093593 1.781270 1.789662 0.000000 4.013595 4.723116 5.082377 4.787823 4.054182 3.627506 4.364813 4.164587 3.575268 2.314647 1.250208 3.352108 4.032177 4.213950 5.373777 6.128711 5.443980 5.455530 4.241239 5.614083 2.466184 2.625137 5.190126 6.299228 5.998569 5.862026 2.005229 3.552892 6.875231 7.733122 6.424920 7.333112 0.000000 4.386233 5.374600 5.995118 5.750504 4.805674 4.038144 5.079622 5.154754 4.842887 3.695346 2.358641 4.092619 4.798613 4.260757 5.959519 7.133193 6.518453 6.147217 4.663176 6.665113 3.903538 3.960653 5.747419 7.198168 7.119497 6.994918 2.524694 3.612252 8.014977 8.884389 7.679126 8.410247 1.461178 0.000000 4.346753 5.493840 6.072017 5.658796 4.521309 3.738816 4.602793 4.859128 4.854591 3.938245 2.463435 3.831580 4.392196 4.249456 6.193939 7.312063 6.416293 5.616138 3.992274 6.374604 4.338357 4.313385 5.154036 6.758950 6.895970 6.801172 2.138214 3.067215 8.156575 9.095470 7.863897 8.414618 2.090734 1.087679 0.000000 4.030846 5.009845 5.848658 5.846475 5.002128 4.021140 5.555993 5.812911 5.413400 4.189994 2.985926 5.059925 5.666909 3.682471 5.434319 6.940158 6.724586 6.599706 5.195736 7.322336 4.457048 4.174072 6.633037 7.887625 7.650600 7.722842 3.202521 3.676859 7.969931 8.774531 7.749862 8.416794 2.046413 1.087009 1.804002 0.000000 5.449377 6.380791 6.960425 6.694297 5.778311 5.098441 5.922215 5.796457 5.439690 4.283129 3.058911 4.328632 5.230665 5.304470 6.925050 8.048092 7.396290 6.993618 5.485183 7.265411 4.237705 4.664690 6.156442 7.804206 7.804423 7.463545 3.310464 4.657478 8.880551 9.728182 8.464500 9.318654 2.043986 1.085968 1.802559 1.793306 0.000000 7.090932 7.825577 7.433063 6.182467 5.202566 5.759966 3.838967 3.223828 4.264147 4.839481 4.489049 2.312991 1.883089 7.695056 8.872996 8.513631 6.127599 4.174459 3.418371 3.704156 5.187451 5.824344 0.973010 3.429864 4.756778 3.820706 3.891077 5.374686 8.542740 9.591186 7.952996 8.380680 5.388079 5.787578 5.160634 6.749270 6.049906 0.000000 C14H19O5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5096968 0.3035810 0.2296190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 38 MxSgA2= 38. 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. One-electron integral symmetry used in STVInt NBasis= 456 RedAO= T EigKep= 1.73D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 38 MxSgA2= 38. 1 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 11493 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.09D+02 4.26D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 9.35D+00 5.31D-01. 114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.48D-01 4.69D-02. 114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.03D-03 2.28D-03. 114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 5.08D-06 1.80D-04. 114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.37D-08 1.15D-05. 72 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 8.72D-11 6.15D-07. 12 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 2.91D-13 4.60D-08. 3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.22D-15 3.58D-09. 3 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 4.88D-16 2.21D-09. 3 vectors produced by pass 10 Test12= 2.73D-14 1.00D-09 XBig12= 1.43D-15 4.36D-09. 1 vectors produced by pass 11 Test12= 2.73D-14 1.00D-09 XBig12= 2.44D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 778 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.299 -2.660 243.567 -21.410 8.883 170.098 216.160 -1.106 222.141 -20.851 4.100 171.341 -2.50167183e+00 2.06796206e+00 3.54259314e-01 2.37298584e+02 -2.66034454e+00 2.43566968e+02 -2.14100507e+01 8.88321048e+00 1.70097818e+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 35 36 37 38 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 1 6 1 1 1 8 6 1 1 1 1 0.000011910 -0.000015305 0.000009456 0.000008160 -0.000015834 0.000004093 -0.000000046 -0.000013417 -0.000003071 -0.000002145 -0.000010397 -0.000007867 0.000001869 -0.000009627 -0.000001951 0.000007001 -0.000011706 0.000005833 -0.000003190 -0.000005498 -0.000004119 -0.000007288 0.000005973 -0.000007421 -0.000006970 0.000011466 -0.000004598 0.000001436 0.000013447 0.000003996 0.000003790 0.000011993 0.000009801 0.000001363 0.000019404 0.000003177 -0.000006050 0.000013467 -0.000002463 0.000016157 -0.000017352 0.000015591 0.000009529 -0.000018237 0.000006924 -0.000002643 -0.000014140 -0.000007922 -0.000006729 -0.000007870 -0.000013900 -0.000005744 -0.000010284 -0.000010634 0.000001262 -0.000006675 -0.000001626 -0.000015775 0.000007751 -0.000015788 -0.000001380 0.000020374 0.000004598 0.000000393 0.000008234 0.000003468 -0.000008512 0.000009760 -0.000004705 -0.000014997 0.000003311 -0.000018353 -0.000014925 0.000002209 -0.000018037 -0.000016291 0.000014416 -0.000017529 0.000010093 0.000004427 0.000011779 0.000010087 -0.000012212 0.000009726 -0.000009241 -0.000011800 -0.000015682 -0.000010582 -0.000013103 -0.000018550 -0.000011589 -0.000003729 -0.000016082 -0.000011754 -0.000016969 -0.000019693 0.000009062 0.000009208 0.000018947 0.000016903 0.000011280 0.000025147 0.000014948 0.000008542 0.000023065 0.000020279 0.000005985 0.000028187 0.000017664 0.000018066 0.000028931 -0.000006053 0.000014843 -0.000002727 0.000028931 0.000012059 (Enter /home/kwy/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -920.708164446478 -920.708164476248 -0.000000029770 -920.708164477922 -0.000000001674 -920.708164477968 -0.000000000046 -920.708164478009 -0.000000000041 -920.708164478 5 9.174077173458e+02 -5.270680028432e+03 1.862551566292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264837623 LenY= 40264611523 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. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 216.160 -1.104 222.140 -20.849 4.103 171.345 (Enter /home/kwy/g16/l716.exe) Rotating derivatives to standard orientation. PT23296.700S 2021-12-15T18:42:21.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 33 34 C C C C C C C C O C C O C O C O C O C 0.042817 0.017945 0.187172 0.057992 -0.154409 -0.018161 0.139358 -0.099245 -0.372873 0.408902 0.436955 -0.397875 0.488615 -0.374475 0.193968 -0.028969 0.253492 -0.206165 0.424957 1.00000 -19.77747 -19.69639 -19.66431 -19.66174 -19.64943 -10.73358 -10.70795 -10.64629 -10.64126 -10.63434 -10.62167 -10.58844 -10.57455 -10.56808 -10.56046 -10.55468 -10.55323 -10.55282 -10.54444 -1.32714 -1.27487 -1.20838 -1.20600 -1.17457 -0.98369 -0.95554 -0.92600 -0.88526 -0.86215 -0.83652 -0.81149 -0.78906 -0.77811 -0.76970 -0.70827 -0.69722 -0.68656 -0.66964 -0.64695 -0.63162 -0.61743 -0.61041 -0.60306 -0.58774 -0.57640 -0.57136 -0.56420 -0.55618 -0.54553 -0.53828 -0.52867 -0.51438 -0.50870 -0.49645 -0.49358 -0.48297 -0.47920 -0.47162 -0.46320 -0.45829 -0.45327 -0.44100 -0.43134 -0.42992 -0.41764 -0.40462 -0.39931 -0.39226 -0.36195 -0.32232 -0.29317 -0.07279 -0.00290 0.02122 0.02797 0.04510 0.06570 0.06744 0.07915 0.08405 0.09931 0.10201 0.10682 0.12187 0.12763 0.13126 0.13265 0.13629 0.13969 0.14687 0.15641 0.16011 0.16537 0.16689 0.17118 0.18743 0.19372 0.21044 0.22063 0.22876 0.24547 0.26098 0.26740 0.28115 0.28786 0.28975 0.29695 0.30564 0.30909 0.32518 0.34209 0.34663 0.35282 0.35345 0.36446 0.36591 0.37747 0.38149 0.38534 0.39967 0.40512 0.42076 0.42704 0.43411 0.43853 0.45162 0.45800 0.45917 0.47318 0.47956 0.48294 0.49275 0.49857 0.51251 0.51847 0.52299 0.52846 0.53988 0.55079 0.55245 0.55665 0.56333 0.56891 0.57580 0.58092 0.58262 0.59278 0.59515 0.60441 0.61153 0.61651 0.62564 0.63005 0.63140 0.63642 0.63941 0.64615 0.64937 0.65895 0.65990 0.67054 0.67940 0.68412 0.68799 0.69392 0.69946 0.70641 0.71391 0.72095 0.74589 0.75765 0.76607 0.77468 0.77611 0.79374 0.80962 0.82089 0.83708 0.84406 0.84706 0.86428 0.88498 0.89439 0.91437 0.92720 0.93237 0.93976 0.94980 0.96864 0.97703 0.99441 1.00904 1.02069 1.02764 1.03320 1.06245 1.06708 1.08371 1.09298 1.10382 1.12855 1.14250 1.15755 1.16275 1.18098 1.18625 1.21493 1.22303 1.24064 1.24441 1.25335 1.26946 1.28777 1.29734 1.31207 1.34374 1.35574 1.36020 1.38865 1.40308 1.40835 1.41329 1.42822 1.43512 1.45204 1.45292 1.45809 1.46288 1.47074 1.48488 1.48690 1.48850 1.49635 1.50486 1.51064 1.51474 1.52218 1.52926 1.53418 1.55107 1.56140 1.56831 1.58216 1.58718 1.59786 1.60403 1.61133 1.61631 1.62324 1.63236 1.63771 1.65179 1.65270 1.66305 1.67048 1.67883 1.68590 1.70232 1.70898 1.71087 1.71677 1.72832 1.73947 1.74670 1.76213 1.77456 1.78468 1.78882 1.79860 1.80082 1.80830 1.82818 1.84021 1.85829 1.86762 1.88072 1.89977 1.90465 1.91899 1.92091 1.92914 1.93239 1.95406 1.95914 1.97160 1.98063 1.99002 1.99801 2.00210 2.01231 2.03701 2.05458 2.06417 2.06933 2.07434 2.09523 2.11101 2.11771 2.12772 2.15972 2.16380 2.18051 2.18606 2.19520 2.21343 2.23460 2.24770 2.29454 2.29813 2.31280 2.34343 2.35412 2.36171 2.37792 2.39523 2.40046 2.41404 2.43471 2.44350 2.44656 2.45308 2.46574 2.46994 2.47705 2.49289 2.50236 2.50995 2.51895 2.52512 2.54491 2.55726 2.57866 2.58738 2.59223 2.60253 2.61382 2.62813 2.63390 2.64032 2.65265 2.65980 2.67035 2.67605 2.68330 2.71351 2.72701 2.75039 2.76841 2.78698 2.80591 2.80713 2.82753 2.83601 2.84832 2.86566 2.86827 2.89366 2.90350 2.90804 2.93703 2.95521 2.96719 2.97620 3.00148 3.01505 3.02794 3.03533 3.05179 3.06936 3.08434 3.10435 3.11080 3.13056 3.13843 3.15066 3.16615 3.17520 3.18090 3.21917 3.24403 3.25283 3.29733 3.30223 3.31350 3.35639 3.37753 3.39288 3.40577 3.43756 3.45277 3.46242 3.48803 3.55393 3.60987 3.64537 3.66401 3.67401 3.73945 3.78767 3.79524 3.80452 3.80868 3.82260 3.83718 3.84805 3.85302 3.86505 3.88889 3.94584 3.98465 4.03318 4.04618 4.10046 4.13184 4.15470 4.17332 4.19939 4.21527 4.22609 4.35177 4.39764 4.85266 4.94515 4.96372 5.01728 5.05774 5.17077 5.19524 5.27281 5.31460 5.37488 5.39659 5.63778 5.73571 5.85936 5.86045 5.90269 23.61276 23.76076 23.80345 23.86305 23.89565 23.90409 23.95281 23.96616 23.99061 24.01631 24.02836 24.14300 24.16539 24.24814 49.92194 49.93886 50.02858 50.05507 50.09729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H O C H H H H -0.118647 -0.146261 0.187174 -0.132845 -0.154423 -0.193651 -0.281926 -0.099242 -0.372877 -0.055798 0.209571 -0.397872 0.488613 0.161476 0.164214 -0.374473 0.190844 0.222993 0.198299 -0.320048 0.230384 0.234318 -0.351646 0.171408 0.173844 0.168758 0.227388 0.175478 -0.231528 0.171002 0.155557 0.158463 -0.206169 -0.185695 0.188317 0.211496 0.210836 0.322669 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 33 34 C C C C C C C C O C C O C O C O C O C 0.042829 0.017953 0.187174 0.057999 -0.154423 -0.018173 0.139366 -0.099242 -0.372877 0.408904 0.436959 -0.397872 0.488613 -0.374473 0.193962 -0.028978 0.253493 -0.206169 0.424954 1.00000 -2.50064922e+00 2.06867528e+00 3.54279879e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3568 5.2571 0.9005 8.2980 -86.2929 -68.0974 -107.4068 -15.0424 -9.9712 1.0758 0.9728 19.1683 -20.1411 -15.0424 -9.9712 1.0758 -95.3558 95.8521 -24.1763 -43.7658 -15.8137 7.5640 -18.3500 4.6740 -1.9093 14.4953 -3121.5286 -1594.0615 -687.6538 -50.9896 -202.8938 -204.4258 -0.6841 -36.2495 -17.0932 -690.7302 -694.6959 -450.6713 16.2142 6.0702 -23.9575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -920.7081645 3.103E-9 1.199E-5 0.7264483,14.2479591,-14.9744074,-11.1855539,-7.4134402,0.7987426 C01 [X(C14H19O5)] -2.5012369 2.0679647 0.3542799 0.|0.|0.|0.|0.|0. 0.000011092 -0.000015286 0.000009212 0.000007297 -0.000015716 0.000004585 0.000000511 -0.000013537 -0.000003653 -0.000002564 -0.000010131 -0.000006779 0.000000884 -0.000009334 -0.000001763 0.000007611 -0.000012185 0.000006179 -0.000002511 -0.000005058 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0.000016499 0.000010817 0.000025094 0.000016033 0.000006671 0.000023196 0.000019915 0.000006368 0.000028172 0.000017614 0.000018100 0.000028983 -0.000005455 0.000014705 -0.000002331 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 108 C1[X(C14H19O5)] RM062X 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 1 12 1 1 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "alt_TS1_2_tight.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 23 29 29 29 33 34 34 34 2 6 14 3 15 4 16 5 17 6 7 11 28 8 18 19 9 13 20 10 11 21 22 12 27 33 13 23 29 24 25 26 38 30 31 32 34 35 36 37 1.3811 1.3985 1.0839 1.4038 1.0834 1.3939 1.3492 1.3986 1.0821 1.3936 1.5111 2.9273 1.0856 1.5741 1.0919 1.0931 1.4194 1.5286 1.5262 1.4009 1.4807 1.095 1.1032 2.5435 1.0868 1.2502 1.2086 1.3254 1.4213 1.0892 1.0912 1.0912 0.973 1.0877 1.0938 1.0936 1.4612 1.0877 1.087 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 6 10 10 10 12 12 27 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 30 30 31 11 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 29 29 29 29 29 29 33 34 34 34 34 34 34 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 28 11 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 33 12 27 33 27 33 33 13 12 23 23 29 24 25 26 25 26 26 38 30 31 32 31 32 32 34 35 36 37 36 37 37 120.3801 119.6773 119.9421 119.7878 121.7077 118.4948 120.0567 115.7268 124.2163 119.9369 120.8775 119.1686 119.7475 119.7194 120.468 120.0553 110.0772 120.1503 80.6037 119.7889 80.2731 113.6414 109.7302 109.1379 107.207 110.3797 106.4872 114.6479 109.5318 110.7411 108.6018 103.9098 109.186 124.2005 119.4873 108.8717 109.5803 106.5261 104.6377 107.0668 94.6284 119.2827 61.0428 114.4229 84.549 126.2707 115.6401 71.2418 120.2558 118.0262 97.5337 124.0624 112.3671 123.5581 117.8706 110.2958 108.5747 110.2318 109.1253 109.4592 109.1266 109.0668 105.8926 111.032 111.0277 109.5037 109.4959 109.8045 120.6969 109.348 105.9171 105.7888 112.1041 112.0494 111.233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 1 5 5 5 5 28 28 28 28 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 6 10 27 33 6 10 12 27 11 11 8 12 3 3 3 11 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 13 13 16 16 16 33 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 33 33 33 33 13 13 23 23 29 29 29 34 34 34 3 15 3 15 5 11 28 5 11 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 28 1 11 28 8 18 19 8 18 19 10 12 27 33 10 12 27 33 10 12 27 33 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 33 6 12 27 33 6 12 27 33 13 13 13 13 34 34 34 34 8 23 38 38 30 31 32 35 36 37 -1.2882 179.8627 178.4786 -0.3705 -0.2147 -90.8256 178.9295 -179.9809 89.4083 -0.8366 1.26 -178.8809 -179.8541 0.005 0.2709 178.7528 -179.5756 -1.0937 179.9772 -0.1703 -1.7682 175.3091 179.7239 -3.1988 1.7464 109.58 -177.4009 -175.3086 -67.475 5.544 -60.6231 59.3812 175.7149 116.4327 -123.5629 -7.2292 81.5567 167.8948 -149.1311 -39.3446 -37.1293 49.2088 92.1829 -158.0305 -159.7635 -73.4253 -30.4512 79.3353 -5.3509 -127.7063 111.8159 -126.7739 110.8707 -9.6071 117.6326 -4.7228 -125.2006 -61.2801 61.5778 177.7188 109.4138 -69.3444 -16.4805 164.7612 -129.1663 52.0754 57.5685 -61.9562 178.5557 -178.8447 61.6306 -57.8576 -63.1148 177.3604 57.8723 -5.0311 -127.6222 115.5841 73.4497 -45.5775 16.3431 -166.6172 -162.8137 78.1592 140.0797 -42.8806 -49.6165 -168.6436 -106.7231 70.3166 -19.8038 72.4556 -58.8469 -170.9568 -66.6184 -175.0555 85.8539 2.241 -36.7476 141.8744 178.416 -0.3496 179.9909 61.2148 -61.2447 -6.8442 114.1433 -127.6924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00150 0.00173 0.00279 0.00314 0.00364 0.00486 0.00557 0.00639 0.01188 0.01271 0.01411 0.01489 0.01730 0.01881 0.01921 0.01933 0.01985 0.02077 0.02203 0.02330 0.02402 0.02518 0.02834 0.02960 0.03316 0.03408 0.03699 0.03975 0.04171 0.04439 0.04499 0.04802 0.05450 0.05499 0.06036 0.06377 0.07576 0.07924 0.07967 0.08185 0.08585 0.08661 0.08998 0.09394 0.10409 0.11008 0.11036 0.11335 0.11518 0.12137 0.12673 0.12877 0.13291 0.13521 0.14073 0.14951 0.15754 0.15971 0.17437 0.17917 0.18164 0.18986 0.19076 0.19205 0.19252 0.19466 0.22154 0.23531 0.23971 0.24388 0.27025 0.27588 0.27845 0.29129 0.31183 0.32034 0.32787 0.33448 0.33805 0.33918 0.34306 0.34428 0.34517 0.34684 0.35033 0.35234 0.35562 0.35670 0.35866 0.35894 0.36055 0.36133 0.36254 0.36489 0.36526 0.36872 0.37091 0.38165 0.39368 0.42851 0.45331 0.46178 0.46926 0.51181 0.51257 0.59377 0.72175 0.81995 R24 D89 D81 D85 R12 1 -0.36866 0.31942 0.31557 0.30615 0.30511 D90 D82 D86 A49 A44 Angle between quadratic step and forces= 106.99 degrees. 1 2 0.00001374 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.60997 2.64273 2.04824 2.65277 2.04739 2.63403 2.54969 2.64301 2.04491 2.63346 2.85562 5.53188 2.05144 2.97458 2.06331 2.06566 2.68235 2.88854 2.88409 2.64733 2.79813 2.06931 2.08467 4.80644 2.05371 2.36255 2.28384 2.50466 2.68586 2.05822 2.06206 2.06214 1.83872 2.05540 2.06698 2.06659 2.76123 2.05541 2.05415 2.05218 2.10103 2.08876 2.09339 2.09069 2.12420 2.06812 2.09539 2.01981 2.16798 2.09329 2.10971 2.07988 2.08999 2.08950 2.10256 2.09536 1.92121 2.09702 1.40680 2.09071 1.40103 1.98342 1.91515 1.90482 1.87112 1.92649 1.85855 2.00098 1.91169 1.93280 1.89546 1.81357 1.90566 2.16771 2.08545 1.90017 1.91254 1.85923 1.82627 1.86867 1.65158 2.08188 1.06540 1.99706 1.47566 2.20384 2.01830 1.24340 2.09886 2.05995 1.70228 2.16530 1.96118 2.15650 2.05723 1.92503 1.89499 1.92391 1.90460 1.91042 1.90462 1.90357 1.84817 1.93787 1.93780 1.91120 1.91106 1.91645 2.10656 1.90848 1.84860 1.84636 1.95659 1.95563 1.94138 -0.02248 3.13920 3.11504 -0.00647 -0.00375 -1.58521 3.12291 -3.14126 1.56047 -0.01460 0.02199 -3.12206 -3.13905 0.00009 0.00473 3.11982 -3.13419 -0.01909 3.14119 -0.00297 -0.03086 3.05972 3.13677 -0.05583 0.03048 1.91253 -3.09623 -3.05971 -1.17766 0.09676 -1.05807 1.03640 3.06680 2.03213 -2.15658 -0.12617 1.42343 2.93032 -2.60283 -0.68669 -0.64803 0.85886 1.60890 -2.75815 -2.78840 -1.28151 -0.53147 1.38466 -0.09339 -2.22890 1.95156 -2.21262 1.93506 -0.16768 2.05308 -0.08243 -2.18516 -1.06954 1.07473 3.10178 1.90963 -1.21029 -0.28764 2.87563 -2.25438 0.90889 1.00476 -1.08134 3.11638 -3.12143 1.07566 -1.00981 -1.10156 3.09552 1.01006 -0.08781 -2.22743 2.01732 1.28194 -0.79548 0.28524 -2.90802 -2.84163 1.36414 2.44485 -0.74841 -0.86597 -2.94339 -1.86267 1.22726 -0.34564 1.26459 -1.02707 -2.98376 -1.16271 -3.05529 1.49843 0.03911 -0.64137 2.47618 3.11395 -0.00610 3.14143 1.06840 -1.06892 -0.11945 1.99218 -2.22865 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 2.60997 2.64273 2.04824 2.65277 2.04739 2.63403 2.54969 2.64301 2.04491 2.63346 2.85562 5.53191 2.05144 2.97458 2.06331 2.06566 2.68235 2.88854 2.88409 2.64733 2.79813 2.06931 2.08468 4.80642 2.05371 2.36255 2.28384 2.50466 2.68586 2.05822 2.06206 2.06214 1.83872 2.05540 2.06698 2.06659 2.76123 2.05541 2.05415 2.05218 2.10103 2.08876 2.09339 2.09069 2.12420 2.06812 2.09539 2.01981 2.16798 2.09329 2.10971 2.07988 2.08999 2.08950 2.10256 2.09536 1.92121 2.09702 1.40680 2.09071 1.40103 1.98342 1.91515 1.90482 1.87112 1.92649 1.85855 2.00098 1.91169 1.93280 1.89546 1.81357 1.90566 2.16771 2.08544 1.90017 1.91254 1.85923 1.82627 1.86867 1.65156 2.08188 1.06539 1.99707 1.47567 2.20384 2.01830 1.24341 2.09884 2.05995 1.70229 2.16530 1.96118 2.15650 2.05723 1.92503 1.89499 1.92391 1.90460 1.91042 1.90462 1.90357 1.84817 1.93787 1.93780 1.91120 1.91106 1.91645 2.10656 1.90848 1.84860 1.84636 1.95659 1.95563 1.94138 -0.02248 3.13920 3.11504 -0.00647 -0.00375 -1.58521 3.12291 -3.14126 1.56047 -0.01460 0.02199 -3.12206 -3.13905 0.00009 0.00473 3.11983 -3.13418 -0.01909 3.14120 -0.00297 -0.03086 3.05972 3.13677 -0.05583 0.03048 1.91254 -3.09623 -3.05971 -1.17766 0.09676 -1.05807 1.03640 3.06680 2.03213 -2.15658 -0.12617 1.42342 2.93031 -2.60283 -0.68670 -0.64804 0.85885 1.60890 -2.75816 -2.78841 -1.28152 -0.53147 1.38465 -0.09339 -2.22890 1.95155 -2.21262 1.93506 -0.16768 2.05307 -0.08243 -2.18516 -1.06954 1.07474 3.10178 1.90963 -1.21029 -0.28764 2.87563 -2.25438 0.90889 1.00476 -1.08134 3.11638 -3.12143 1.07565 -1.00981 -1.10156 3.09552 1.01006 -0.08782 -2.22744 2.01731 1.28195 -0.79547 0.28527 -2.90800 -2.84162 1.36414 2.44488 -0.74839 -0.86596 -2.94338 -1.86264 1.22728 -0.34564 1.26458 -1.02707 -2.98376 -1.16271 -3.05529 1.49843 0.03911 -0.64137 2.47617 3.11395 -0.00610 3.14143 1.06840 -1.06892 -0.11947 1.99217 -2.22866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000081 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES 4.280156e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 23 29 29 29 33 34 34 34 2 6 14 3 15 4 16 5 17 6 7 11 28 8 18 19 9 13 20 10 11 21 22 12 27 33 13 23 29 24 25 26 38 30 31 32 34 35 36 37 1.3811 1.3985 1.0839 1.4038 1.0834 1.3939 1.3492 1.3986 1.0821 1.3936 1.5111 2.9273 1.0856 1.5741 1.0919 1.0931 1.4194 1.5286 1.5262 1.4009 1.4807 1.095 1.1032 2.5435 1.0868 1.2502 1.2086 1.3254 1.4213 1.0892 1.0912 1.0912 0.973 1.0877 1.0938 1.0936 1.4612 1.0877 1.087 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 6 10 10 10 12 12 27 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 30 30 31 11 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 29 29 29 29 29 29 33 34 34 34 34 34 34 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 28 11 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 33 12 27 33 27 33 33 13 12 23 23 29 24 25 26 25 26 26 38 30 31 32 31 32 32 34 35 36 37 36 37 37 120.3801 119.6773 119.9421 119.7878 121.7077 118.4948 120.0567 115.7268 124.2163 119.9369 120.8775 119.1686 119.7475 119.7194 120.468 120.0553 110.0772 120.1503 80.6037 119.7889 80.2731 113.6414 109.7302 109.1379 107.207 110.3797 106.4872 114.6479 109.5318 110.7411 108.6018 103.9098 109.186 124.2005 119.4873 108.8717 109.5803 106.5261 104.6377 107.0668 94.6284 119.2827 61.0428 114.4229 84.549 126.2707 115.6401 71.2418 120.2558 118.0262 97.5337 124.0624 112.3671 123.5581 117.8706 110.2958 108.5747 110.2318 109.1253 109.4592 109.1266 109.0668 105.8926 111.032 111.0277 109.5037 109.4959 109.8045 120.6969 109.348 105.9171 105.7888 112.1041 112.0494 111.233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 1 5 5 5 5 28 28 28 28 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 6 10 27 33 6 10 12 27 11 11 8 12 3 3 3 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 13 13 16 16 16 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 33 33 33 33 13 13 23 23 29 29 29 34 34 3 15 3 15 5 11 28 5 11 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 28 1 11 28 8 18 19 8 18 19 10 12 27 33 10 12 27 33 10 12 27 33 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 33 6 12 27 33 6 12 27 33 13 13 13 13 34 34 34 34 8 23 38 38 30 31 32 35 36 -1.2882 179.8627 178.4786 -0.3705 -0.2147 -90.8256 178.9295 -179.9809 89.4083 -0.8366 1.26 -178.8809 -179.8541 0.005 0.2709 178.7528 -179.5756 -1.0937 179.9772 -0.1703 -1.7682 175.3091 179.7239 -3.1988 1.7464 109.58 -177.4009 -175.3086 -67.475 5.544 -60.6231 59.3812 175.7149 116.4327 -123.5629 -7.2292 81.5567 167.8948 -149.1311 -39.3446 -37.1293 49.2088 92.1829 -158.0305 -159.7635 -73.4253 -30.4512 79.3353 -5.3509 -127.7063 111.8159 -126.7739 110.8707 -9.6071 117.6326 -4.7228 -125.2006 -61.2801 61.5778 177.7188 109.4138 -69.3444 -16.4805 164.7612 -129.1663 52.0754 57.5685 -61.9562 178.5557 -178.8447 61.6306 -57.8576 -63.1148 177.3604 57.8723 -5.0311 -127.6222 115.5841 73.4497 -45.5775 16.3431 -166.6172 -162.8137 78.1592 140.0797 -42.8806 -49.6165 -168.6436 -106.7231 70.3166 -19.8038 72.4556 -58.8469 -170.9568 -66.6184 -175.0555 85.8539 2.241 -36.7476 141.8744 178.416 -0.3496 179.9909 61.2148 -61.2447 -6.8442 114.1433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 475 A 456 A 456 760 475 71 71 1570.0165153650 38 38 38 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.381134 0.000000 2.409255 1.403785 0.000000 2.788185 2.423538 1.393871 0.000000 2.418652 2.794950 2.417601 1.398622 0.000000 1.398473 2.411823 2.785934 2.415025 1.393567 0.000000 3.805897 4.303743 3.798137 2.516983 1.511131 2.522127 0.000000 4.774878 5.091945 4.411906 3.142866 2.582436 3.630516 1.574082 0.000000 4.534212 4.619800 3.922360 2.934151 2.776430 3.710081 2.521137 1.419436 0.000000 3.971556 4.175349 3.861634 3.259111 2.963348 3.385466 3.161463 2.492543 1.400907 0.000000 3.651820 4.323795 4.414049 3.841471 3.029743 2.927347 3.159747 2.931850 2.489403 1.480706 0.000000 5.829346 6.456733 6.159797 5.132388 4.287280 4.724630 3.413629 2.422075 2.700986 2.818894 2.543461 0.000000 5.623449 6.192213 5.731148 4.534428 3.697706 4.391591 2.534372 1.528552 2.394887 3.017200 2.955644 1.208555 0.000000 1.083881 2.136514 3.391744 3.871994 3.399811 2.154914 4.674313 5.661916 5.428423 4.696576 4.130095 6.421464 6.338527 0.000000 2.157381 1.083432 2.143739 3.393780 3.878061 3.404869 5.386462 6.126743 5.544396 4.995041 5.161223 7.412556 7.218161 2.487305 0.000000 3.603653 2.331390 1.349236 2.424536 3.680196 4.132575 4.939880 5.363608 4.723775 4.742290 5.526441 7.194462 6.763864 4.466445 2.520136 0.000000 3.870222 3.410276 2.159174 1.082122 2.145324 3.390347 2.701009 2.992726 2.841336 3.566468 4.403219 5.234541 4.507183 4.954046 4.292105 2.714437 0.000000 4.457097 4.817928 4.142896 2.807290 2.142354 3.248565 1.091857 2.164888 3.249402 4.118748 4.246547 4.224132 3.167453 5.356855 5.882316 5.152986 2.714298 0.000000 3.981222 4.780355 4.552935 3.407608 2.135756 2.585431 1.093098 2.207030 3.228976 3.603587 3.136573 3.266335 2.502617 4.657318 5.848278 5.792516 3.751094 1.750559 0.000000 5.924966 6.010541 5.046466 3.723541 3.580974 4.845662 2.551189 1.526193 2.320692 3.686682 4.404984 3.497281 2.489792 6.898344 7.016076 5.740046 3.118113 2.476127 3.316532 0.000000 4.897343 5.029261 4.731038 4.242940 4.055624 4.425236 4.162975 3.233353 2.038138 1.095032 2.077021 2.970918 3.470543 5.533814 5.732929 5.448500 4.444973 5.092237 4.558494 4.252207 0.000000 3.321195 3.276880 3.018645 2.773271 2.800264 3.098396 3.496528 3.179521 2.053130 1.103162 2.057918 3.892708 3.984944 4.074600 4.001704 3.823990 3.244017 4.390623 4.047579 4.264034 1.767802 0.000000 6.466259 7.105699 6.614814 5.320753 4.414982 5.128699 2.994945 2.373833 3.559871 4.313307 4.139297 2.233436 1.325407 7.161943 8.168034 7.662313 5.206189 3.263488 2.748699 2.798547 4.792758 5.229152 0.000000 6.446334 6.645910 5.725443 4.346654 4.036291 5.257022 2.767001 2.160720 3.285924 4.581087 5.069496 3.905304 2.753960 7.387020 7.684799 6.473051 3.767461 2.368236 3.325903 1.089162 5.194464 5.185602 2.524691 0.000000 5.719562 5.578394 4.447163 3.187312 3.434246 4.804928 2.777779 2.140316 2.553465 3.904514 4.803545 4.382098 3.432681 6.759732 6.529712 4.963554 2.353730 2.533667 3.751078 1.091197 4.535183 4.214424 3.824243 1.776449 0.000000 6.709248 6.743830 5.762123 4.528894 4.469783 5.683379 3.505076 2.161469 2.546511 3.882302 4.741354 3.490432 2.710845 7.667521 7.706735 6.347437 3.883486 3.552977 4.189554 1.091240 4.173350 4.567946 3.075375 1.780159 1.778155 0.000000 3.615974 4.515440 4.634409 3.888685 2.760233 2.582611 2.614508 2.743418 2.849269 2.297299 1.086779 2.423324 2.598601 4.065685 5.443253 5.869989 4.471403 3.684244 2.274398 4.267668 3.034887 2.866496 3.553644 4.721053 4.757796 4.763823 0.000000 2.158525 3.393909 3.871243 3.398268 2.150267 1.085573 2.725168 3.874683 4.179298 3.805988 2.945170 4.540507 4.280653 2.484754 4.303862 5.217556 4.284451 3.483825 2.327283 5.193074 4.787635 3.760395 4.877177 5.463889 5.349046 6.021811 2.283278 0.000000 4.781564 3.638128 2.373488 2.799386 4.197338 5.010872 5.143962 5.333556 4.731988 5.099996 6.123943 7.371368 6.822452 5.736196 3.939376 1.421295 2.501002 5.161867 6.139757 5.327012 5.727915 4.352312 7.639790 6.056186 4.390176 5.839152 6.465226 6.074101 0.000000 5.601515 4.343106 3.245655 3.863375 5.256188 5.985536 6.231362 6.375967 5.695918 6.000938 7.066729 8.365453 7.855493 6.478633 4.404602 2.012401 3.580179 6.233235 7.224188 6.304658 6.530038 5.195007 8.691015 7.042965 5.337452 6.738963 7.473419 7.062460 1.087673 0.000000 5.011507 4.003073 2.695958 2.782421 4.114305 5.062222 4.869019 4.744539 3.995792 4.452565 5.647055 6.691295 6.195832 6.007781 4.431692 2.081427 2.284734 4.972676 5.906104 4.667803 4.961086 3.816336 7.073535 5.509518 3.770523 5.027724 6.081283 6.084941 1.093798 1.781523 0.000000 5.003026 4.002818 2.696001 2.784941 4.119906 5.055355 4.914515 5.262414 4.944666 5.518499 6.454901 7.493501 6.787705 5.993113 4.431218 2.081216 2.303978 4.709541 5.917646 5.086859 6.255036 4.900605 7.438424 5.653493 4.083330 5.714734 6.628176 6.068684 1.093593 1.781270 1.789662 0.000000 4.013595 4.723116 5.082377 4.787823 4.054182 3.627506 4.364813 4.164587 3.575268 2.314647 1.250208 3.352108 4.032177 4.213950 5.373777 6.128711 5.443980 5.455530 4.241239 5.614083 2.466184 2.625137 5.190126 6.299228 5.998569 5.862026 2.005229 3.552892 6.875231 7.733122 6.424920 7.333112 0.000000 4.386233 5.374600 5.995118 5.750504 4.805674 4.038144 5.079622 5.154754 4.842887 3.695346 2.358641 4.092619 4.798613 4.260757 5.959519 7.133193 6.518453 6.147217 4.663176 6.665113 3.903538 3.960653 5.747419 7.198168 7.119497 6.994918 2.524694 3.612252 8.014977 8.884389 7.679126 8.410247 1.461178 0.000000 4.346753 5.493840 6.072017 5.658796 4.521309 3.738816 4.602793 4.859128 4.854591 3.938245 2.463435 3.831580 4.392196 4.249456 6.193939 7.312063 6.416293 5.616138 3.992274 6.374604 4.338357 4.313385 5.154036 6.758950 6.895970 6.801172 2.138214 3.067215 8.156575 9.095470 7.863897 8.414618 2.090734 1.087679 0.000000 4.030846 5.009845 5.848658 5.846475 5.002128 4.021140 5.555993 5.812911 5.413400 4.189994 2.985926 5.059925 5.666909 3.682471 5.434319 6.940158 6.724586 6.599706 5.195736 7.322336 4.457048 4.174072 6.633037 7.887625 7.650600 7.722842 3.202521 3.676859 7.969931 8.774531 7.749862 8.416794 2.046413 1.087009 1.804002 0.000000 5.449377 6.380791 6.960425 6.694297 5.778311 5.098441 5.922215 5.796457 5.439690 4.283129 3.058911 4.328632 5.230665 5.304470 6.925050 8.048092 7.396290 6.993618 5.485183 7.265411 4.237705 4.664690 6.156442 7.804206 7.804423 7.463545 3.310464 4.657478 8.880551 9.728182 8.464500 9.318654 2.043986 1.085968 1.802559 1.793306 0.000000 7.090932 7.825577 7.433063 6.182467 5.202566 5.759966 3.838967 3.223828 4.264147 4.839481 4.489049 2.312991 1.883089 7.695056 8.872996 8.513631 6.127599 4.174459 3.418371 3.704156 5.187451 5.824344 0.973010 3.429864 4.756778 3.820706 3.891077 5.374686 8.542740 9.591186 7.952996 8.380680 5.388079 5.787578 5.160634 6.749270 6.049906 0.000000 C14H19O5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5096968 0.3035810 0.2296190 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. One-electron integral symmetry used in STVInt NBasis= 456 RedAO= T EigKep= 1.73D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -920.708164477996 -920.708164478 1 9.174077189417e+02 -5.270680030425e+03 1.862551566688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264837623 LenY= 40264611523 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 11493 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.09D+02 4.26D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 9.35D+00 5.31D-01. 114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.48D-01 4.69D-02. 114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.03D-03 2.28D-03. 114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 5.08D-06 1.80D-04. 114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.37D-08 1.15D-05. 72 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 8.72D-11 6.15D-07. 12 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 2.91D-13 4.60D-08. 3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.22D-15 3.58D-09. 3 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 4.71D-16 2.41D-09. 3 vectors produced by pass 10 Test12= 2.73D-14 1.00D-09 XBig12= 1.51D-15 4.44D-09. 1 vectors produced by pass 11 Test12= 2.73D-14 1.00D-09 XBig12= 2.73D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 778 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.298 -2.658 243.567 -21.407 8.887 170.102 216.160 -1.104 222.140 -20.849 4.103 171.345 (Enter /home/kwy/g16/l716.exe) PT19708.400S 2021-12-15T18:48:44.000 -19.77747 -19.69639 -19.66431 -19.66174 -19.64943 -10.73358 -10.70795 -10.64628 -10.64126 -10.63434 -10.62167 -10.58844 -10.57455 -10.56808 -10.56046 -10.55468 -10.55323 -10.55282 -10.54444 -1.32714 -1.27487 -1.20838 -1.20600 -1.17457 -0.98369 -0.95554 -0.92600 -0.88526 -0.86215 -0.83652 -0.81149 -0.78906 -0.77811 -0.76970 -0.70827 -0.69722 -0.68656 -0.66964 -0.64695 -0.63162 -0.61743 -0.61041 -0.60306 -0.58774 -0.57640 -0.57136 -0.56420 -0.55618 -0.54553 -0.53828 -0.52867 -0.51438 -0.50870 -0.49645 -0.49358 -0.48297 -0.47920 -0.47162 -0.46320 -0.45829 -0.45327 -0.44100 -0.43134 -0.42992 -0.41764 -0.40462 -0.39931 -0.39226 -0.36195 -0.32232 -0.29317 -0.07279 -0.00290 0.02122 0.02797 0.04510 0.06570 0.06744 0.07915 0.08405 0.09931 0.10201 0.10682 0.12187 0.12763 0.13126 0.13265 0.13629 0.13969 0.14687 0.15641 0.16011 0.16537 0.16689 0.17118 0.18743 0.19372 0.21044 0.22063 0.22876 0.24547 0.26098 0.26740 0.28115 0.28786 0.28975 0.29695 0.30564 0.30909 0.32518 0.34209 0.34663 0.35282 0.35345 0.36446 0.36591 0.37747 0.38149 0.38534 0.39967 0.40512 0.42076 0.42704 0.43411 0.43853 0.45162 0.45800 0.45917 0.47318 0.47956 0.48294 0.49275 0.49857 0.51251 0.51847 0.52299 0.52846 0.53988 0.55079 0.55245 0.55665 0.56333 0.56891 0.57580 0.58092 0.58262 0.59278 0.59515 0.60441 0.61153 0.61651 0.62564 0.63005 0.63140 0.63642 0.63941 0.64615 0.64937 0.65895 0.65990 0.67054 0.67940 0.68412 0.68799 0.69392 0.69946 0.70641 0.71391 0.72095 0.74589 0.75765 0.76607 0.77468 0.77611 0.79374 0.80962 0.82089 0.83708 0.84406 0.84706 0.86428 0.88498 0.89439 0.91437 0.92720 0.93237 0.93976 0.94980 0.96864 0.97703 0.99441 1.00904 1.02069 1.02764 1.03320 1.06245 1.06708 1.08371 1.09298 1.10382 1.12855 1.14250 1.15755 1.16275 1.18098 1.18625 1.21493 1.22303 1.24064 1.24441 1.25335 1.26946 1.28777 1.29734 1.31207 1.34374 1.35574 1.36020 1.38865 1.40308 1.40835 1.41329 1.42822 1.43512 1.45204 1.45292 1.45809 1.46288 1.47074 1.48488 1.48690 1.48850 1.49635 1.50486 1.51064 1.51474 1.52218 1.52926 1.53418 1.55107 1.56140 1.56831 1.58215 1.58718 1.59786 1.60403 1.61133 1.61631 1.62324 1.63236 1.63771 1.65179 1.65270 1.66305 1.67048 1.67883 1.68590 1.70232 1.70898 1.71087 1.71677 1.72832 1.73947 1.74670 1.76213 1.77456 1.78468 1.78882 1.79860 1.80082 1.80830 1.82818 1.84021 1.85829 1.86762 1.88072 1.89977 1.90465 1.91899 1.92091 1.92914 1.93239 1.95406 1.95914 1.97160 1.98063 1.99002 1.99801 2.00210 2.01231 2.03701 2.05458 2.06417 2.06933 2.07434 2.09523 2.11101 2.11771 2.12772 2.15972 2.16380 2.18051 2.18606 2.19520 2.21343 2.23460 2.24770 2.29454 2.29813 2.31280 2.34343 2.35412 2.36171 2.37792 2.39523 2.40046 2.41404 2.43471 2.44350 2.44656 2.45308 2.46574 2.46994 2.47705 2.49289 2.50236 2.50995 2.51895 2.52512 2.54491 2.55726 2.57866 2.58738 2.59223 2.60253 2.61382 2.62813 2.63390 2.64032 2.65265 2.65980 2.67035 2.67605 2.68330 2.71351 2.72701 2.75039 2.76841 2.78698 2.80591 2.80713 2.82753 2.83601 2.84832 2.86566 2.86827 2.89366 2.90350 2.90804 2.93703 2.95521 2.96719 2.97620 3.00148 3.01505 3.02794 3.03533 3.05179 3.06936 3.08434 3.10435 3.11080 3.13056 3.13843 3.15066 3.16615 3.17520 3.18090 3.21917 3.24403 3.25283 3.29733 3.30223 3.31350 3.35639 3.37753 3.39288 3.40577 3.43756 3.45277 3.46242 3.48803 3.55393 3.60987 3.64537 3.66401 3.67401 3.73945 3.78767 3.79524 3.80452 3.80868 3.82260 3.83718 3.84805 3.85302 3.86505 3.88889 3.94584 3.98465 4.03318 4.04618 4.10046 4.13184 4.15470 4.17332 4.19939 4.21527 4.22609 4.35177 4.39764 4.85266 4.94515 4.96372 5.01728 5.05774 5.17077 5.19524 5.27281 5.31460 5.37488 5.39659 5.63778 5.73571 5.85936 5.86045 5.90269 23.61276 23.76076 23.80345 23.86305 23.89565 23.90409 23.95281 23.96616 23.99061 24.01631 24.02836 24.14300 24.16539 24.24814 49.92194 49.93886 50.02858 50.05507 50.09729 1-A. 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