Gaussian 16 GINC-N7072 ZW519 F-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 45 45 248 (5D, 7F) def2SVP 78 78 78 C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1067,-.0095,-.5892;-1.5323,-1.3882,-.171;-2.7353,-.8059,-.7813;-3.6911,.0037,.0462;-2.8297,.8302,1.0099;-1.5515,1.1954,.2465;-.8575,.1415,-1.6416;-1.5393,-1.5788,.9094;-1.0318,-2.1925,-.7194;-2.9902,-1.0798,-1.8074;-4.4207,-.6216,.5932;-4.2739,.6663,-.6141;-2.573,.2286,1.8964;-3.3546,1.7209,1.3856;-1.7491,2.0372,-.4366;-.7627,1.5293,.9355;.9341,.0013,-.2585;1.6479,1.0846,-.6807;1.4862,-.98,.5151;3.0019,1.2113,-.0287;1.3579,1.7088,-1.5321;.9491,-1.6799,1.1575;3.6422,-.184,-.0471;2.9187,1.5622,1.0157;3.6614,1.9151,-.5579;3.8415,-.4767,-1.094;4.5955,-.2023,.5013;2.8294,-1.1789,.5552; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630257.1.houk_pod_smp.q/Gau-8559.inp" -scrdir="/work/9630257.1.houk_pod_smp.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 F-TS-cyclohexadiene-O-1-fo_tight_redo 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -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 /u/local/apps/gaussian/G16_C02/g16_avx2/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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 23 23 23 2 3 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 28 23 24 25 26 27 28 1.5023 1.8231 1.5323 1.0921 2.0674 1.4693 1.0971 1.0946 1.5012 1.0921 1.5342 1.1058 1.1021 1.533 1.1016 1.1 1.102 1.0993 1.3644 1.3661 1.5081 1.0949 1.0913 1.3585 1.5353 1.1049 1.1002 1.1051 1.1 1.419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 6 6 7 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 20 20 20 26 26 27 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 28 6 7 17 6 7 17 7 17 17 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 28 28 23 24 25 24 25 25 26 27 28 27 28 28 23 119.1831 117.3755 103.8806 98.1476 99.3641 154.2836 118.8911 101.2557 85.8769 115.807 113.9098 118.2134 117.2207 111.6352 105.9621 114.6479 120.3965 118.816 120.3007 106.2219 112.8178 109.31 111.368 110.4463 106.7047 106.4778 110.0061 112.5093 109.6653 112.0299 106.1711 109.0438 108.3435 111.8684 109.9445 111.0082 106.5674 118.1084 119.0636 122.2833 113.745 123.6918 121.7464 126.5237 121.4356 112.0406 107.0332 111.5761 112.576 109.3551 108.9995 107.2583 109.106 111.7568 113.1549 108.1553 108.6456 105.8458 116.818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 17 17 6 6 7 7 17 17 2 2 2 3 3 3 7 7 7 17 17 17 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 22 18 18 18 24 24 24 25 25 25 20 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 23 23 23 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 28 28 23 23 23 23 23 23 23 23 23 28 28 28 8 9 8 9 8 9 4 10 4 10 4 10 5 15 16 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 18 19 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 28 22 28 23 24 25 23 24 25 23 23 26 27 28 26 27 28 26 27 28 19 19 19 -38.5602 -170.0413 165.6045 34.1234 73.0509 -58.4303 -4.7575 130.3653 -125.9741 9.1487 133.9787 -90.8984 -24.2315 -143.8766 98.9441 25.7668 -93.8783 148.9425 131.237 11.5919 -105.5874 -137.2679 103.087 -14.0923 173.0759 -15.1916 158.9556 -29.312 -62.7784 108.954 55.8779 -132.3897 24.3609 -147.6595 162.6475 -9.3729 -17.6043 -139.8865 101.5684 38.4623 -83.8199 157.635 -149.6362 88.0816 -30.4635 34.7972 -83.9646 157.8896 157.9947 39.2328 -78.9129 -83.6281 157.61 39.4643 -39.8623 78.7862 -163.5496 79.1225 -162.2289 -44.5648 -163.2542 -44.6057 73.0585 161.595 -28.6186 -9.8551 159.9314 -13.1229 166.9894 158.2485 -21.6392 45.116 -74.4809 164.8603 -124.8931 115.5099 -5.1488 10.8435 -169.0591 66.1186 -174.3239 -54.9551 -172.8663 -53.3087 66.0601 -55.8965 63.6611 -176.9701 28.2906 -93.043 151.0052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 260 A 248 A 412 260 699.4498516312 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. saddle point Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.09334 0.00042 0.00222 0.00360 0.00372 0.00461 0.00490 0.00784 0.00946 0.01198 0.01456 0.01721 0.01897 0.02134 0.02565 0.02915 0.03301 0.03534 0.03757 0.03922 0.03958 0.04004 0.04160 0.04333 0.04373 0.04761 0.05079 0.05246 0.06095 0.06133 0.06182 0.06370 0.06643 0.06842 0.06973 0.07471 0.08375 0.08866 0.09108 0.09613 0.10079 0.10769 0.11223 0.12106 0.12712 0.13587 0.15863 0.20102 0.21269 0.22430 0.23610 0.25201 0.25491 0.25585 0.27724 0.28508 0.28977 0.30826 0.32056 0.33029 0.33242 0.33601 0.33658 0.33800 0.34020 0.34416 0.34423 0.34536 0.34907 0.35012 0.35532 0.35694 0.35919 0.36381 0.36718 0.40070 0.43368 0.49255 3.465977505e-14 0.00000000e+00 Linear search 1 2 0.00001085 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 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 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 2.83894 3.44494 2.89557 2.06370 3.90671 2.77660 2.07312 2.06856 2.83688 2.06379 2.89926 2.08962 2.08273 2.89687 2.08181 2.07868 2.08243 2.07743 2.57827 2.58149 2.84986 2.06902 2.06233 2.56723 2.90124 2.08795 2.07911 2.08837 2.07862 2.68144 2.08009 2.04860 1.81306 1.71297 1.73421 2.69278 2.07509 1.76727 1.49880 2.02122 1.98811 2.06322 2.04590 1.94841 1.84946 2.00100 2.10136 2.07371 2.09961 1.85387 1.96908 1.90781 1.94376 1.92765 1.86235 1.85836 1.91996 1.96368 1.91402 1.95530 1.85305 1.90318 1.89095 1.95248 1.91889 1.93746 1.85995 2.06123 2.07823 2.13428 1.98525 2.15881 2.12486 2.20825 2.11944 1.95550 1.86813 1.94734 1.96482 1.90859 1.90240 1.87202 1.90426 1.95051 1.97494 1.88766 1.89623 1.84736 2.03887 -0.67295 -2.96776 2.89037 0.59556 1.27505 -1.01977 -0.08298 2.27538 -2.19865 0.15972 2.33850 -1.58632 -0.42297 -2.51117 1.72685 0.44971 -1.63849 2.59953 2.29049 0.20229 -1.84287 -2.39583 1.79916 -0.24600 3.02030 -0.26515 2.77375 -0.51171 -1.09617 1.90156 0.97481 -2.31064 0.42506 -2.57712 2.83867 -0.16351 -0.30732 -2.44157 1.77260 0.67130 -1.46295 2.75122 -2.61178 1.53716 -0.53186 0.60737 -1.46539 2.75574 2.75760 0.68484 -1.37721 -1.45950 2.75093 0.68887 -0.69575 1.37505 -2.85452 1.38089 -2.83148 -0.77787 -2.84936 -0.77855 1.27506 2.82095 -0.49898 -0.17188 2.79138 -0.22955 2.91407 2.76189 -0.37768 0.78727 -1.30008 2.87724 -2.17987 2.01597 -0.08991 0.18918 -2.95066 1.15409 -3.04244 -0.95906 -3.01701 -0.93035 1.15303 -0.97550 1.11116 -3.08865 0.49378 -1.62390 2.63554 -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 -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 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 2.83894 3.44494 2.89557 2.06370 3.90671 2.77660 2.07312 2.06856 2.83688 2.06379 2.89926 2.08962 2.08273 2.89687 2.08181 2.07868 2.08243 2.07743 2.57827 2.58149 2.84986 2.06902 2.06233 2.56723 2.90124 2.08795 2.07911 2.08837 2.07862 2.68144 2.08009 2.04860 1.81306 1.71297 1.73421 2.69278 2.07509 1.76728 1.49880 2.02122 1.98811 2.06322 2.04590 1.94842 1.84946 2.00100 2.10136 2.07371 2.09961 1.85387 1.96908 1.90781 1.94376 1.92765 1.86235 1.85836 1.91996 1.96368 1.91402 1.95530 1.85305 1.90318 1.89095 1.95248 1.91889 1.93746 1.85995 2.06123 2.07823 2.13428 1.98525 2.15881 2.12486 2.20825 2.11944 1.95550 1.86813 1.94734 1.96482 1.90859 1.90240 1.87202 1.90426 1.95051 1.97494 1.88766 1.89623 1.84736 2.03887 -0.67295 -2.96776 2.89037 0.59556 1.27505 -1.01977 -0.08299 2.27538 -2.19865 0.15972 2.33850 -1.58632 -0.42297 -2.51117 1.72686 0.44971 -1.63849 2.59953 2.29049 0.20229 -1.84287 -2.39583 1.79916 -0.24600 3.02032 -0.26513 2.77377 -0.51169 -1.09615 1.90158 0.97483 -2.31062 0.42506 -2.57712 2.83867 -0.16351 -0.30732 -2.44157 1.77260 0.67130 -1.46295 2.75122 -2.61178 1.53716 -0.53186 0.60737 -1.46539 2.75574 2.75760 0.68484 -1.37721 -1.45950 2.75093 0.68887 -0.69576 1.37505 -2.85452 1.38089 -2.83149 -0.77787 -2.84936 -0.77855 1.27506 2.82095 -0.49899 -0.17188 2.79137 -0.22954 2.91407 2.76189 -0.37768 0.78727 -1.30007 2.87724 -2.17987 2.01597 -0.08990 0.18919 -2.95065 1.15409 -3.04243 -0.95906 -3.01701 -0.93035 1.15303 -0.97550 1.11116 -3.08865 0.49377 -1.62391 2.63553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000044 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.512488e-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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 23 23 23 2 3 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 28 23 24 25 26 27 28 1.5023 1.823 1.5323 1.0921 2.0673 1.4693 1.097 1.0946 1.5012 1.0921 1.5342 1.1058 1.1021 1.533 1.1016 1.1 1.102 1.0993 1.3644 1.3661 1.5081 1.0949 1.0913 1.3585 1.5353 1.1049 1.1002 1.1051 1.1 1.419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 6 6 7 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 20 20 20 26 26 27 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 28 6 7 17 6 7 17 7 17 17 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 28 28 23 24 25 24 25 25 26 27 28 27 28 28 23 119.1804 117.3759 103.8805 98.1462 99.3631 154.285 118.8938 101.2574 85.8747 115.8073 113.9103 118.2139 117.2214 111.6359 105.966 114.6491 120.3988 118.8149 120.2986 106.2191 112.8203 109.3093 111.3693 110.4462 106.7046 106.4761 110.0055 112.5107 109.6652 112.0302 106.1718 109.0443 108.3435 111.8686 109.944 111.0081 106.5672 118.0999 119.0737 122.285 113.7462 123.6909 121.7453 126.5233 121.4349 112.0418 107.0359 111.5741 112.5758 109.354 108.9997 107.2586 109.1059 111.7559 113.1558 108.1552 108.6458 105.8457 116.8185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 17 17 6 6 7 7 17 17 2 2 2 3 3 3 7 7 7 17 17 17 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 22 18 18 18 24 24 24 25 25 25 20 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 23 23 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 28 28 23 23 23 23 23 23 23 23 23 28 28 8 9 8 9 8 9 4 10 4 10 4 10 5 15 16 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 18 19 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 28 22 28 23 24 25 23 24 25 23 23 26 27 28 26 27 28 26 27 28 19 19 -38.557 -170.04 165.606 34.123 73.0548 -58.4283 -4.7547 130.3699 -125.9733 9.1513 133.986 -90.8894 -24.2346 -143.8795 98.9415 25.7662 -93.8787 148.9422 131.2351 11.5902 -105.5888 -137.2708 103.0843 -14.0948 173.0506 -15.192 158.924 -29.3186 -62.8059 108.9514 55.8527 -132.39 24.3544 -147.6581 162.6439 -9.3685 -17.6081 -139.8914 101.5625 38.4625 -83.8208 157.6331 -149.644 88.0727 -30.4734 34.7997 -83.9608 157.8921 157.9991 39.2386 -78.9085 -83.6231 157.6164 39.4693 -39.8638 78.7848 -163.5517 79.1193 -162.2321 -44.5686 -163.2564 -44.6078 73.0557 161.6287 -28.5894 -9.8479 159.934 -13.152 166.9638 158.2447 -21.6396 45.1072 -74.489 164.8534 -124.8975 115.5063 -5.1513 10.8395 -169.0601 66.1245 -174.3188 -54.95 -172.8618 -53.305 66.0638 -55.8922 63.6646 -176.9666 28.2913 -93.0429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0198460150 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1068,-.0095,-.5892;-1.5323,-1.3882,-.171;-2.7353,-.8059,-.7813;-3.6911,.0037,.0462;-2.8297,.8302,1.0099;-1.5515,1.1954,.2465;-.8575,.1415,-1.6416;-1.5393,-1.5788,.9094;-1.0318,-2.1925,-.7194;-2.9902,-1.0798,-1.8074;-4.4207,-.6216,.5932;-4.2739,.6663,-.6141;-2.573,.2286,1.8964;-3.3546,1.7209,1.3856;-1.7491,2.0372,-.4366;-.7627,1.5293,.9355;.9341,.0013,-.2585;1.6479,1.0846,-.6807;1.4862,-.98,.5151;3.0019,1.2113,-.0287;1.3579,1.7088,-1.5321;.9491,-1.6799,1.1575;3.6422,-.1839,-.0471;2.9187,1.5622,1.0157;3.6614,1.9151,-.5579;3.8415,-.4766,-1.094;4.5955,-.2023,.5013;2.8294,-1.1789,.5552; 0.000000 1.502304 0.000000 1.823062 1.469308 0.000000 2.661291 2.577725 1.501219 0.000000 2.496115 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2.198114 3.392629 1.091338 3.739019 4.345674 0.000000 4.782830 5.314165 6.449492 7.336301 6.635898 5.381909 4.784490 5.450710 5.131239 6.919799 8.100341 7.981647 6.525503 7.391990 5.843989 4.827860 2.722710 2.447038 2.366098 1.535269 3.317577 3.307874 0.000000 4.609979 5.470720 6.388167 6.860452 5.795637 4.551223 4.830909 5.455083 5.719856 7.061542 7.669876 7.429496 5.720591 6.287068 4.911838 3.683194 2.828286 2.172671 2.960730 1.104898 2.991447 3.796261 2.168451 0.000000 5.141827 6.167255 6.954689 7.620869 6.765742 5.323732 4.973368 6.435069 6.238620 7.400351 8.548938 8.032938 6.909768 7.283361 5.413341 4.685954 3.345257 2.181456 3.776872 1.100217 2.509483 4.819114 2.160409 1.775554 0.000000 4.995512 5.527831 6.591962 7.633230 7.116170 5.803210 4.770410 5.846357 5.179531 6.894506 8.433816 8.209088 7.112539 7.922350 6.164929 5.417141 3.062667 2.724101 2.896602 2.165413 3.337295 3.857866 1.105117 3.075603 2.457676 0.000000 5.808711 6.277631 7.466513 8.301794 7.514311 6.309282 5.868617 6.300853 6.092204 7.977282 9.026810 8.981339 7.316339 8.227580 6.793434 5.648280 3.745003 3.426617 3.205164 2.195182 4.274336 3.988772 1.099959 2.487922 2.545247 1.785701 0.000000 4.262670 4.426774 5.735117 6.646519 6.022589 4.992596 4.490101 4.401465 4.190517 6.281534 7.271911 7.431637 5.741931 6.880667 5.682484 4.514926 2.376437 2.836741 1.358520 2.466533 3.855109 2.037004 1.418956 2.781000 3.391815 2.058500 2.018834 0.000000 C11H16O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1067,-.0094,-.589;-1.5323,-1.3882,-.171;-2.7351,-.8059,-.7816;-3.6911,.0036,.0458;-2.83,.83,1.0099;-1.5516,1.1953,.2468;-.8572,.1416,-1.6414;-1.5394,-1.5789,.9094;-1.0316,-2.1924,-.7194;-2.9898,-1.0796,-1.8077;-4.4209,-.6218,.5926;-4.2737,.6663,-.6145;-2.5734,.2282,1.8963;-3.355,1.7206,1.3856;-1.7492,2.0372,-.4362;-.763,1.5292,.936;.934,.0014,-.2581;1.6478,1.0846,-.6805;1.4862,-.9798,.5155;3.002,1.2113,-.0291;1.3575,1.7088,-1.532;.9493,-1.6796,1.1582;3.6422,-.184,-.0475;2.9192,1.5624,1.0153;3.6614,1.9149,-.5587;3.8412,-.4769,-1.0943;4.5957,-.2024,.5007;2.8295,-1.1788,.5553; 2.3632470 0.4677204 0.4307678 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 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 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 1 0.7202 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548598. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.01D+02 6.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 1.70D+01 7.35D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 6.57D-01 1.51D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.17D-02 2.10D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 1.13D-04 9.15D-04. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.16D-06 7.96D-05. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.13D-08 6.90D-06. 41 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 9.40D-11 6.29D-07. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 6.78D-13 5.24D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 4.95D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.322 14.162 111.147 6.175 -5.550 96.917 183.402 12.481 130.330 9.380 -11.753 118.383 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 C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.07280 -0.00771 -0.11274 0.01705 -0.00908 -0.01685 -0.01365 -0.00183 -0.00041 0.00575 -0.01128 -0.00166 0.00010 0.00031 0.00103 0.00245 -0.44532 0.10320 0.06495 -0.04281 -0.01021 -0.00899 0.02655 0.00772 -0.00041 0.00229 0.00288 0.02649 -40.92329 -4.33170 -63.36995 9.58635 -5.10319 -9.47136 -30.51528 -4.09021 -0.91449 12.85458 -25.21746 -3.70025 0.22684 0.70198 2.30805 5.47529 -250.31349 58.01033 36.50931 -24.06221 -22.82055 -20.08968 14.92357 17.24415 -0.91009 5.11688 6.44686 -8.02967 -14.60245 -1.54566 -22.61197 3.42065 -1.82094 -3.37962 -10.88861 -1.45949 -0.32631 4.58683 -8.99822 -1.32034 0.08094 0.25049 0.82357 1.95372 -89.31808 20.69953 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-0.4168 0.7205 -0.5541 0.8537 0.5196 0.0335 -0.3121 0.4591 0.8318 -0.0064 -0.0041 0.0105 -3.411 -2.194 5.604 -1.217 -0.783 2.0 -1.138 -0.732 1.869 7 H 1 0.2364 -0.3456 0.9081 0.2923 0.9166 0.2727 0.9267 -0.201 -0.3177 -0.0081 0.0023 0.0058 -4.344 1.247 3.097 -1.55 0.445 1.105 -1.449 0.416 1.033 8 H 1 -0.431 0.894 0.1229 0.6761 0.4101 -0.6122 0.5977 0.1808 0.7811 -0.0077 0.0012 0.0065 -4.107 0.623 3.484 -1.466 0.222 1.243 -1.37 0.208 1.162 9 H 1 0.2489 0.3201 0.9141 0.5626 0.7205 -0.4055 0.7884 -0.6152 7.0E-4 -0.0353 0.0027 0.0327 -18.853 1.416 17.437 -6.727 0.505 6.222 -6.289 0.472 5.816 10 H 1 0.7361 -0.1652 -0.6564 0.218 0.976 -0.0011 0.6408 -0.1422 0.7544 -0.0066 0.0023 0.0044 -3.532 1.202 2.33 -1.26 0.429 0.832 -1.178 0.401 0.777 11 H 1 0.7276 -0.669 -0.1522 0.635 0.7406 -0.2197 0.2597 0.0632 0.9636 -0.0085 0.0036 0.0049 -4.562 1.926 2.636 -1.628 0.687 0.94 -1.522 0.642 0.879 12 H 1 0.0905 0.2946 0.9513 0.0448 0.9531 -0.2994 0.9949 -0.0697 -0.073 -0.0045 0.002 0.0026 -2.427 1.047 1.38 -0.866 0.373 0.493 -0.81 0.349 0.46 13 H 1 -0.1357 0.7665 0.6278 0.6467 -0.4115 0.6422 0.7506 0.4932 -0.4398 -0.0037 0.0017 0.002 -1.964 0.895 1.069 -0.701 0.32 0.381 -0.655 0.299 0.356 14 H 1 0.1399 0.9879 0.0664 0.2953 -0.1056 0.9496 0.9451 -0.1132 -0.3065 -0.0048 0.0016 0.0032 -2.538 0.842 1.696 -0.906 0.301 0.605 -0.847 0.281 0.566 15 H 1 -0.0206 0.7875 0.6159 0.8174 -0.3415 0.4639 -0.5757 -0.513 0.6367 -0.0065 8.0E-4 0.0058 -3.483 0.412 3.071 -1.243 0.147 1.096 -1.162 0.137 1.024 16 H 1 0.9698 0.0857 0.2284 -0.24 0.5024 0.8307 0.0435 0.8604 -0.5078 -0.4056 0.0405 0.3651 -54.433 5.436 48.997 -19.423 1.94 17.483 -18.157 1.813 16.344 17 C 13 0.6067 0.7634 -0.2219 0.6387 -0.302 0.7077 -0.4732 0.5711 0.6708 -0.3148 -0.2537 0.5685 -42.249 -34.038 76.287 -15.075 -12.146 27.221 -14.093 -11.354 25.447 18 C 13 -0.3473 0.7617 -0.547 0.9321 0.2161 -0.2908 0.1032 0.6109 0.785 -0.2916 -0.2477 0.5393 -39.131 -33.243 72.374 -13.963 -11.862 25.825 -13.053 -11.089 24.141 19 C 13 0.914 0.0527 0.4023 -0.207 0.9134 0.3506 -0.349 -0.4037 0.8457 -0.0294 0.0143 0.0151 -3.941 1.919 2.022 -1.406 0.685 0.721 -1.314 0.64 0.674 20 C 13 0.7992 0.6006 0.0226 -0.4796 0.6147 0.6263 0.3622 -0.5114 0.7793 -0.0393 0.0037 0.0356 -20.97 1.983 18.987 -7.483 0.708 6.775 -6.995 0.662 6.333 21 H 1 0.827 -0.4543 0.3313 0.0452 0.6411 0.7661 0.5604 0.6186 -0.5507 -0.0359 0.0026 0.0333 -19.147 1.393 17.753 -6.832 0.497 6.335 -6.387 0.465 5.922 22 H 1 0.5121 0.5045 0.6951 0.753 0.1255 -0.6459 -0.4131 0.8542 -0.3156 -0.0167 -0.0048 0.0215 -2.236 -0.644 2.88 -0.798 -0.23 1.028 -0.746 -0.215 0.961 23 C 13 -0.6509 0.0889 0.7539 0.1026 0.9943 -0.0286 0.7522 -0.0588 0.6564 -0.0044 0.0011 0.0033 -2.369 0.599 1.77 -0.845 0.214 0.632 -0.79 0.2 0.59 24 H 1 -0.0245 -0.4925 0.8699 -0.3519 0.8188 0.4537 0.9357 0.295 0.1934 -0.0044 -5.0E-4 0.005 -2.364 -0.279 2.642 -0.843 -0.099 0.943 -0.788 -0.093 0.881 25 H 1 0.8156 0.282 0.5052 0.0226 0.857 -0.5149 -0.5781 0.4314 0.6926 -0.0041 -3.0E-4 0.0044 -2.198 -0.159 2.358 -0.784 -0.057 0.841 -0.733 -0.053 0.786 26 H 1 -0.1329 -0.0881 0.9872 -0.3302 0.9431 0.0397 0.9345 0.3207 0.1545 -0.0025 -0.002 0.0045 -1.325 -1.08 2.405 -0.473 -0.385 0.858 -0.442 -0.36 0.802 27 H 1 -2.88728906e-01 3.59393946e-01 -1.42859545e-01 2.12321548e+02 1.41622686e+01 1.11146977e+02 6.17485923e+00 -5.54993822e+00 9.69173393e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 -0.000002659 -0.000001476 -0.000012753 0.000006873 -0.000000558 0.000003454 0.000011168 0.000017768 0.000009054 -0.000003865 -0.000003710 -0.000003920 -0.000002671 0.000000828 0.000003165 -0.000001374 -0.000003982 -0.000000309 0.000000343 -0.000003402 -0.000000939 -0.000001894 0.000000143 0.000000792 0.000000661 -0.000000686 0.000000405 -0.000001671 -0.000000201 -0.000000388 -0.000003133 0.000001514 0.000000761 0.000000754 -0.000000204 -0.000000419 0.000000340 -0.000000639 -0.000001341 0.000000200 0.000000553 -0.000000080 0.000000241 0.000000463 -0.000000639 -0.000001403 0.000000240 -0.000001243 0.000004661 0.000003353 0.000000763 -0.000013919 0.000001621 0.000006862 -0.000001797 -0.000006130 0.000001709 0.000003862 -0.000000020 -0.000009770 0.000001956 -0.000001903 0.000000457 -0.000001225 0.000001858 0.000002238 0.000003000 -0.000001176 0.000003210 -0.000001668 -0.000001537 -0.000000564 -0.000000014 -0.000000855 -0.000000734 0.000000629 0.000000009 0.000000717 -0.000000162 -0.000000339 0.000001094 0.000002765 -0.000001532 -0.000001584 0.000017768 0.000004032 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -503.131087689183 -503.202694243709 -0.071606554526 -503.288318907729 -0.085624664020 -503.304093825880 -0.015774918151 -503.306247394078 -0.002153568198 -503.307523102137 -0.001275708059 -503.307800646341 -0.000277544204 -503.307892422520 -0.000091776179 -503.307926172696 -0.000033750176 -503.307940715807 -0.000014543111 -503.307947167264 -0.000006451457 -503.307948485202 -0.000001317938 -503.307948780715 -0.000000295513 -503.307948898060 -0.000000117345 -503.307948928391 -0.000000030331 -503.307948933082 -0.000000004691 -503.307948933762 -0.000000000680 -503.307948933912 -0.000000000150 -503.307948933942 -0.000000000030 -503.307948933953 -0.000000000011 -503.307948933956 -0.000000000003 -503.307948934 21 0.7203 4.976280000447e+02 -2.565371645923e+03 8.650053797494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083490 LenY= 3221015449 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. 0.7203 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548598. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.01D+02 6.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 1.70D+01 7.35D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 6.57D-01 1.51D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.17D-02 2.09D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 1.13D-04 9.14D-04. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.16D-06 7.96D-05. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.13D-08 6.89D-06. 41 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 9.40D-11 6.29D-07. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 6.78D-13 5.23D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 4.95D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.310 14.156 111.143 6.177 -5.551 96.921 183.388 12.472 130.325 9.384 -11.754 118.387 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 C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.07280 -0.00772 -0.11277 0.01705 -0.00908 -0.01686 -0.01366 -0.00183 -0.00041 0.00575 -0.01128 -0.00166 0.00010 0.00031 0.00103 0.00245 -0.44536 0.10322 0.06497 -0.04280 -0.01021 -0.00899 0.02654 0.00772 -0.00041 0.00229 0.00288 0.02650 -40.91801 -4.33927 -63.39010 9.58465 -5.10160 -9.47607 -30.52254 -4.08898 -0.91316 12.85238 -25.21756 -3.70091 0.22669 0.70199 2.30826 5.47400 -250.33355 58.02046 36.51720 -24.05968 -22.81912 -20.09337 14.91805 17.24491 -0.90922 5.11650 6.44532 -8.03249 -14.60056 -1.54836 -22.61916 3.42004 -1.82038 -3.38130 -10.89120 -1.45905 -0.32584 4.58605 -8.99825 -1.32058 0.08089 0.25049 0.82364 1.95326 -89.32523 20.70314 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-0.001187 -0.013271 -0.004659 -0.011238 -0.000458 0.001985 0.000865 0.000363 0.318249 -0.0882 0.9955 0.034 -0.325 -0.061 0.9438 0.9416 0.0722 0.3289 -0.1001 -0.0806 0.1807 -13.434 -10.816 24.25 -4.794 -3.859 8.653 -4.481 -3.608 8.089 1 C 13 0.5025 0.834 -0.2279 0.7243 -0.5501 -0.4157 0.472 -0.0438 0.8805 -0.0617 0.0305 0.0312 -8.283 4.096 4.187 -2.956 1.462 1.494 -2.763 1.366 1.397 2 C 13 0.605 0.7589 -0.2408 0.1138 0.2169 0.9695 0.788 -0.614 0.0448 -0.5117 0.2533 0.2583 -68.659 33.995 34.664 -24.499 12.13 12.369 -22.902 11.34 11.563 3 C 13 -0.674 0.2411 0.6983 0.4924 0.8513 0.1814 0.5507 -0.4661 0.6925 -0.0085 0.0039 0.0046 -1.138 0.525 0.613 -0.406 0.187 0.219 -0.38 0.175 0.204 4 C 13 0.3666 0.5992 0.7117 0.7364 -0.6544 0.1716 -0.5686 -0.4612 0.6812 -0.0167 0.0063 0.0104 -2.243 0.841 1.402 -0.8 0.3 0.5 -0.748 0.281 0.468 5 C 13 -0.5997 0.7264 0.3357 0.7703 0.4104 0.4881 -0.2168 -0.5513 0.8057 -0.0122 0.0014 0.0107 -1.633 0.191 1.442 -0.583 0.068 0.515 -0.545 0.064 0.481 6 C 13 -0.4165 0.7206 -0.5543 0.8538 0.5195 0.0338 -0.3123 0.4592 0.8316 -0.0064 -0.0041 0.0105 -3.411 -2.192 5.603 -1.217 -0.782 1.999 -1.138 -0.731 1.869 7 H 1 0.2361 -0.3458 0.9081 0.2925 0.9165 0.2729 0.9267 -0.2012 -0.3175 -0.0081 0.0023 0.0058 -4.345 1.247 3.098 -1.55 0.445 1.106 -1.449 0.416 1.034 8 H 1 -0.4308 0.894 0.1229 0.6761 0.41 -0.6122 0.5977 0.1806 0.7811 -0.0077 0.0012 0.0065 -4.109 0.624 3.485 -1.466 0.223 1.243 -1.371 0.208 1.162 9 H 1 0.2487 0.3201 0.9142 0.5626 0.7205 -0.4054 0.7884 -0.6152 9.0E-4 -0.0353 0.0027 0.0327 -18.853 1.417 17.436 -6.727 0.506 6.222 -6.289 0.473 5.816 10 H 1 0.7363 -0.165 -0.6562 0.218 0.976 -8.0E-4 0.6405 -0.1424 0.7546 -0.0066 0.0023 0.0044 -3.532 1.202 2.33 -1.26 0.429 0.832 -1.178 0.401 0.777 11 H 1 0.7276 -0.6689 -0.1521 0.635 0.7407 -0.2193 0.2593 0.063 0.9637 -0.0086 0.0036 0.0049 -4.562 1.926 2.636 -1.628 0.687 0.941 -1.522 0.643 0.879 12 H 1 0.0901 0.2945 0.9514 0.0453 0.9531 -0.2993 0.9949 -0.0701 -0.0726 -0.0045 0.002 0.0026 -2.427 1.047 1.38 -0.866 0.374 0.492 -0.81 0.349 0.46 13 H 1 -0.136 0.7663 0.6279 0.6472 -0.4112 0.642 0.7501 0.4936 -0.4401 -0.0037 0.0017 0.002 -1.964 0.896 1.069 -0.701 0.32 0.381 -0.655 0.299 0.356 14 H 1 0.1397 0.988 0.0664 0.2958 -0.1057 0.9494 0.945 -0.113 -0.307 -0.0048 0.0016 0.0032 -2.538 0.842 1.696 -0.906 0.301 0.605 -0.847 0.281 0.566 15 H 1 -0.0207 0.7875 0.616 0.8177 -0.3412 0.4636 -0.5753 -0.5133 0.6368 -0.0065 8.0E-4 0.0058 -3.483 0.412 3.071 -1.243 0.147 1.096 -1.162 0.137 1.024 16 H 1 0.9699 0.0857 0.2281 -0.2398 0.5025 0.8307 0.0434 0.8603 -0.5079 -0.4057 0.0405 0.3652 -54.436 5.436 49.0 -19.424 1.94 17.484 -18.158 1.813 16.345 17 C 13 0.6066 0.7633 -0.2222 0.639 -0.3019 0.7075 -0.4729 0.5711 0.6709 -0.3148 -0.2536 0.5685 -42.246 -34.036 76.281 -15.074 -12.145 27.219 -14.092 -11.353 25.445 18 C 13 -0.3473 0.7616 -0.5471 0.932 0.216 -0.291 0.1035 0.611 0.7849 -0.2917 -0.2478 0.5395 -39.14 -33.251 72.391 -13.966 -11.865 25.831 -13.056 -11.091 24.147 19 C 13 0.9142 0.0526 0.4019 -0.2071 0.9131 0.3514 -0.3485 -0.4044 0.8456 -0.0294 0.0143 0.0151 -3.941 1.919 2.022 -1.406 0.685 0.721 -1.314 0.64 0.674 20 C 13 0.7993 0.6005 0.0222 -0.4793 0.6148 0.6263 0.3625 -0.5113 0.7792 -0.0393 0.0037 0.0356 -20.97 1.983 18.986 -7.482 0.708 6.775 -6.995 0.662 6.333 21 H 1 0.827 -0.4543 0.3312 0.0455 0.6413 0.766 0.5603 0.6184 -0.5511 -0.0359 0.0026 0.0333 -19.151 1.393 17.758 -6.833 0.497 6.336 -6.388 0.465 5.923 22 H 1 0.5123 0.5045 0.695 0.7529 0.1254 -0.6461 -0.4131 0.8542 -0.3156 -0.0167 -0.0048 0.0215 -2.236 -0.643 2.879 -0.798 -0.23 1.027 -0.746 -0.215 0.96 23 C 13 -0.6506 0.089 0.7542 0.1026 0.9943 -0.0288 0.7524 -0.0586 0.656 -0.0044 0.0011 0.0033 -2.369 0.599 1.77 -0.845 0.214 0.632 -0.79 0.2 0.59 24 H 1 -0.0242 -0.4924 0.8701 -0.3516 0.8189 0.4536 0.9358 0.2949 0.1929 -0.0044 -5.0E-4 0.005 -2.363 -0.278 2.642 -0.843 -0.099 0.943 -0.788 -0.093 0.881 25 H 1 0.8158 0.2818 0.5051 0.0226 0.8571 -0.5147 -0.5779 0.4313 0.6928 -0.0041 -3.0E-4 0.0044 -2.198 -0.159 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587.35 669.84 736.14 795.29 804.84 880.78 962.56 1057.21 1071.96 1096.97 1172.89 1219.85 1252.20 1280.95 1302.42 1361.33 1373.03 1412.08 1436.81 1450.58 1477.77 1501.23 1530.68 1547.19 1598.32 1602.83 1624.25 1677.05 1696.66 1722.07 1753.89 1770.59 1772.75 1808.05 1841.88 1881.76 1905.08 1926.52 1943.89 1958.70 1979.26 2006.30 2016.32 2083.43 2100.99 2109.09 2123.97 2128.91 2148.09 2154.49 2254.41 4359.47 4372.62 4381.93 4417.72 4424.54 4454.14 4475.45 4497.57 4501.26 4501.92 4513.39 4572.24 4595.26 4605.25 4628.29 4649.31 0.244056 0.255605 0.256550 0.205359 -503.063893 -503.052344 -503.051399 -503.102590 160.395 44.703 107.739 0.000 0.000 0.000 0.889 2.981 41.195 0.889 2.981 30.891 158.617 38.742 35.653 1 0.593 1.986 6.573 2 0.596 1.977 4.733 3 0.602 1.955 3.621 4 0.616 1.910 2.763 5 0.627 1.874 2.388 6 0.638 1.838 2.120 7 0.654 1.788 1.844 8 0.667 1.748 1.671 9 0.686 1.692 1.472 10 0.726 1.578 1.173 11 0.773 1.452 0.933 12 0.823 1.326 0.750 13 0.867 1.224 0.630 14 0.908 1.134 0.538 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -503.3079489 0.720293 0. 0.233477 5.451E-9 3.118E-7 0.2440562 0.2556054 -503.0523436 -503.0513994 -503.1025896 C01 [X(C11H16O1)] -0.2887347 0.3593504 -0.1431275 -0.8226406 -0.0788997 -0.0054609 -0.4423699 -0.0909256 0.0087302 -0.1596084 0.0395749 0.032457 0.4300148 0.1204422 0.0313618 0.2735204 0.0766488 0.0167509 0.0948499 -0.0413528 0.0407485 -0.2459329 -0.2038291 -0.0757419 0.3544584 -0.0421148 0.0510506 -0.4037281 -0.0477227 0.0683079 0.1136611 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AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1067,-.0094,-.5889;-1.5323,-1.3882,-.1709;-2.7351,-.8058,-.7815;-3.6911,.0037,.0458;-2.8299,.83,1.0099;-1.5516,1.1953,.2468;-.8572,.1417,-1.6413;-1.5394,-1.5788,.9094;-1.0316,-2.1924,-.7194;-2.9898,-1.0796,-1.8076;-4.4209,-.6217,.5926;-4.2737,.6664,-.6145;-2.5734,.2283,1.8963;-3.3549,1.7206,1.3857;-1.7491,2.0373,-.4362;-.763,1.5293,.9361;.934,.0014,-.258;1.6478,1.0846,-.6805;1.4862,-.9798,.5156;3.002,1.2112,-.029;1.3576,1.7088,-1.5319;.9493,-1.6796,1.1582;3.6422,-.1841,-.0474;2.9192,1.5624,1.0153;3.6614,1.9149,-.5587;3.8412,-.477,-1.0943;4.5957,-.2025,.5008;2.8295,-1.1789,.5554; Gaussian 16 GINC-N7072 ZW519 F-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 78 C1[X(C11H16O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1067,-.0094,-.5889;-1.5323,-1.3882,-.1709;-2.7351,-.8058,-.7815;-3.6911,.0037,.0458;-2.8299,.83,1.0099;-1.5516,1.1953,.2468;-.8572,.1417,-1.6413;-1.5394,-1.5788,.9094;-1.0316,-2.1924,-.7194;-2.9898,-1.0796,-1.8076;-4.4209,-.6217,.5926;-4.2737,.6664,-.6145;-2.5734,.2283,1.8963;-3.3549,1.7206,1.3857;-1.7491,2.0373,-.4362;-.763,1.5293,.9361;.934,.0014,-.258;1.6478,1.0846,-.6805;1.4862,-.9798,.5156;3.002,1.2112,-.029;1.3576,1.7088,-1.5319;.9493,-1.6796,1.1582;3.6422,-.1841,-.0474;2.9192,1.5624,1.0153;3.6614,1.9149,-.5587;3.8412,-.477,-1.0943;4.5957,-.2025,.5008;2.8295,-1.1789,.5554; F-TS-cyclohexadiene-O-1-fo_tight_redo 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9630257.1.houk_pod_smp.q/Gau-8560.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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 23 23 23 2 3 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 28 23 24 25 26 27 28 1.5023 1.823 1.5323 1.0921 2.0673 1.4693 1.097 1.0946 1.5012 1.0921 1.5342 1.1058 1.1021 1.533 1.1016 1.1 1.102 1.0993 1.3644 1.3661 1.5081 1.0949 1.0913 1.3585 1.5353 1.1049 1.1002 1.1051 1.1 1.419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 6 6 7 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 20 20 20 26 26 27 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 28 6 7 17 6 7 17 7 17 17 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 28 28 23 24 25 24 25 25 26 27 28 27 28 28 23 119.1804 117.3759 103.8805 98.1462 99.3631 154.285 118.8938 101.2574 85.8747 115.8073 113.9103 118.2139 117.2214 111.6359 105.966 114.6491 120.3988 118.8149 120.2986 106.2191 112.8203 109.3093 111.3693 110.4462 106.7046 106.4761 110.0055 112.5107 109.6652 112.0302 106.1718 109.0443 108.3435 111.8686 109.944 111.0081 106.5672 118.0999 119.0737 122.285 113.7462 123.6909 121.7453 126.5233 121.4349 112.0418 107.0359 111.5741 112.5758 109.354 108.9997 107.2586 109.1059 111.7559 113.1558 108.1552 108.6458 105.8457 116.8185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 17 17 6 6 7 7 17 17 2 2 2 3 3 3 7 7 7 17 17 17 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 22 18 18 18 24 24 24 25 25 25 20 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 23 23 23 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 28 28 23 23 23 23 23 23 23 23 23 28 28 28 8 9 8 9 8 9 4 10 4 10 4 10 5 15 16 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 18 19 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 28 22 28 23 24 25 23 24 25 23 23 26 27 28 26 27 28 26 27 28 19 19 19 -38.557 -170.04 165.606 34.123 73.0548 -58.4283 -4.7547 130.3699 -125.9733 9.1513 133.986 -90.8894 -24.2346 -143.8795 98.9415 25.7662 -93.8787 148.9422 131.2351 11.5902 -105.5888 -137.2708 103.0843 -14.0948 173.0506 -15.192 158.924 -29.3186 -62.8059 108.9514 55.8527 -132.39 24.3544 -147.6581 162.6439 -9.3685 -17.6081 -139.8914 101.5625 38.4625 -83.8208 157.6331 -149.644 88.0727 -30.4734 34.7997 -83.9608 157.8921 157.9991 39.2386 -78.9085 -83.6231 157.6164 39.4693 -39.8638 78.7848 -163.5517 79.1193 -162.2321 -44.5686 -163.2564 -44.6078 73.0557 161.6287 -28.5894 -9.8479 159.934 -13.152 166.9638 158.2447 -21.6396 45.1072 -74.489 164.8534 -124.8975 115.5063 -5.1513 10.8395 -169.0601 66.1245 -174.3188 -54.95 -172.8618 -53.305 66.0638 -55.8922 63.6646 -176.9666 28.2913 -93.0429 151.0053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.09334 0.00042 0.00222 0.00360 0.00372 0.00461 0.00490 0.00784 0.00946 0.01198 0.01456 0.01721 0.01897 0.02134 0.02565 0.02915 0.03301 0.03534 0.03757 0.03922 0.03958 0.04004 0.04160 0.04333 0.04373 0.04761 0.05079 0.05246 0.06095 0.06133 0.06182 0.06370 0.06643 0.06842 0.06973 0.07471 0.08375 0.08866 0.09108 0.09613 0.10079 0.10769 0.11223 0.12106 0.12712 0.13587 0.15863 0.20102 0.21269 0.22430 0.23610 0.25201 0.25491 0.25585 0.27724 0.28508 0.28977 0.30826 0.32056 0.33029 0.33242 0.33601 0.33658 0.33800 0.34020 0.34416 0.34423 0.34536 0.34907 0.35012 0.35532 0.35694 0.35919 0.36381 0.36718 0.40070 0.43368 0.49255 R5 R2 D1 D4 D13 1 0.70262 -0.46093 0.15105 -0.13711 -0.13352 D15 D14 D33 D20 D21 Angle between quadratic step and forces= 75.13 degrees. 1 2 0.00000958 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 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 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 2.83894 3.44494 2.89557 2.06370 3.90671 2.77660 2.07312 2.06856 2.83688 2.06379 2.89926 2.08962 2.08273 2.89687 2.08181 2.07868 2.08243 2.07743 2.57827 2.58149 2.84986 2.06902 2.06233 2.56723 2.90124 2.08795 2.07911 2.08837 2.07862 2.68144 2.08009 2.04860 1.81306 1.71297 1.73421 2.69278 2.07509 1.76727 1.49880 2.02122 1.98811 2.06322 2.04590 1.94841 1.84946 2.00100 2.10136 2.07371 2.09961 1.85387 1.96908 1.90781 1.94376 1.92765 1.86235 1.85836 1.91996 1.96368 1.91402 1.95530 1.85305 1.90318 1.89095 1.95248 1.91889 1.93746 1.85995 2.06123 2.07823 2.13428 1.98525 2.15881 2.12486 2.20825 2.11944 1.95550 1.86813 1.94734 1.96482 1.90859 1.90240 1.87202 1.90426 1.95051 1.97494 1.88766 1.89623 1.84736 2.03887 -0.67295 -2.96776 2.89037 0.59556 1.27505 -1.01977 -0.08298 2.27538 -2.19865 0.15972 2.33850 -1.58632 -0.42297 -2.51117 1.72685 0.44971 -1.63849 2.59953 2.29049 0.20229 -1.84287 -2.39583 1.79916 -0.24600 3.02030 -0.26515 2.77375 -0.51171 -1.09617 1.90156 0.97481 -2.31064 0.42506 -2.57712 2.83867 -0.16351 -0.30732 -2.44157 1.77260 0.67130 -1.46295 2.75122 -2.61178 1.53716 -0.53186 0.60737 -1.46539 2.75574 2.75760 0.68484 -1.37721 -1.45950 2.75093 0.68887 -0.69575 1.37505 -2.85452 1.38089 -2.83148 -0.77787 -2.84936 -0.77855 1.27506 2.82095 -0.49898 -0.17188 2.79138 -0.22955 2.91407 2.76189 -0.37768 0.78727 -1.30008 2.87724 -2.17987 2.01597 -0.08991 0.18918 -2.95066 1.15409 -3.04244 -0.95906 -3.01701 -0.93035 1.15303 -0.97550 1.11116 -3.08865 0.49378 -1.62390 2.63554 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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 2.83894 3.44494 2.89557 2.06370 3.90671 2.77660 2.07312 2.06856 2.83688 2.06379 2.89926 2.08962 2.08273 2.89687 2.08181 2.07868 2.08243 2.07743 2.57827 2.58149 2.84986 2.06902 2.06233 2.56723 2.90124 2.08795 2.07911 2.08837 2.07862 2.68144 2.08009 2.04860 1.81306 1.71297 1.73421 2.69278 2.07509 1.76728 1.49880 2.02122 1.98811 2.06322 2.04590 1.94842 1.84946 2.00100 2.10136 2.07371 2.09961 1.85387 1.96908 1.90781 1.94376 1.92765 1.86235 1.85836 1.91996 1.96368 1.91402 1.95530 1.85305 1.90318 1.89095 1.95248 1.91889 1.93746 1.85995 2.06123 2.07823 2.13428 1.98525 2.15881 2.12486 2.20825 2.11944 1.95550 1.86813 1.94734 1.96482 1.90859 1.90240 1.87202 1.90426 1.95051 1.97494 1.88766 1.89623 1.84736 2.03887 -0.67295 -2.96776 2.89037 0.59556 1.27505 -1.01977 -0.08299 2.27538 -2.19865 0.15972 2.33850 -1.58632 -0.42297 -2.51117 1.72686 0.44971 -1.63849 2.59953 2.29049 0.20229 -1.84287 -2.39583 1.79916 -0.24600 3.02032 -0.26514 2.77377 -0.51169 -1.09615 1.90158 0.97483 -2.31063 0.42506 -2.57712 2.83867 -0.16351 -0.30732 -2.44157 1.77260 0.67130 -1.46295 2.75122 -2.61178 1.53716 -0.53186 0.60737 -1.46539 2.75574 2.75760 0.68484 -1.37721 -1.45950 2.75092 0.68887 -0.69576 1.37505 -2.85452 1.38089 -2.83149 -0.77787 -2.84936 -0.77855 1.27506 2.82095 -0.49899 -0.17188 2.79137 -0.22954 2.91407 2.76189 -0.37768 0.78727 -1.30007 2.87724 -2.17987 2.01597 -0.08990 0.18919 -2.95065 1.15409 -3.04243 -0.95906 -3.01701 -0.93035 1.15303 -0.97550 1.11116 -3.08865 0.49377 -1.62391 2.63553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000039 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.269793e-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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 23 23 23 2 3 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 28 23 24 25 26 27 28 1.5023 1.823 1.5323 1.0921 2.0673 1.4693 1.097 1.0946 1.5012 1.0921 1.5342 1.1058 1.1021 1.533 1.1016 1.1 1.102 1.0993 1.3644 1.3661 1.5081 1.0949 1.0913 1.3585 1.5353 1.1049 1.1002 1.1051 1.1 1.419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 6 6 7 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 20 20 20 26 26 27 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 28 6 7 17 6 7 17 7 17 17 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 28 28 23 24 25 24 25 25 26 27 28 27 28 28 23 119.1804 117.3759 103.8805 98.1462 99.3631 154.285 118.8938 101.2574 85.8747 115.8073 113.9103 118.2139 117.2214 111.6359 105.966 114.6491 120.3988 118.8149 120.2986 106.2191 112.8203 109.3093 111.3693 110.4462 106.7046 106.4761 110.0055 112.5107 109.6652 112.0302 106.1718 109.0443 108.3435 111.8686 109.944 111.0081 106.5672 118.0999 119.0737 122.285 113.7462 123.6909 121.7453 126.5233 121.4349 112.0418 107.0359 111.5741 112.5758 109.354 108.9997 107.2586 109.1059 111.7559 113.1558 108.1552 108.6458 105.8457 116.8185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 17 17 6 6 7 7 17 17 2 2 2 3 3 3 7 7 7 17 17 17 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 22 18 18 18 24 24 24 25 25 25 20 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 23 23 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 28 28 23 23 23 23 23 23 23 23 23 28 28 8 9 8 9 8 9 4 10 4 10 4 10 5 15 16 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 18 19 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 28 22 28 23 24 25 23 24 25 23 23 26 27 28 26 27 28 26 27 28 19 19 -38.557 -170.04 165.606 34.123 73.0548 -58.4283 -4.7547 130.3699 -125.9733 9.1513 133.986 -90.8894 -24.2346 -143.8795 98.9415 25.7662 -93.8787 148.9422 131.2351 11.5902 -105.5888 -137.2708 103.0843 -14.0948 173.0506 -15.192 158.924 -29.3186 -62.8059 108.9514 55.8527 -132.39 24.3544 -147.6581 162.6439 -9.3685 -17.6081 -139.8914 101.5625 38.4625 -83.8208 157.6331 -149.644 88.0727 -30.4734 34.7997 -83.9608 157.8921 157.9991 39.2386 -78.9085 -83.6231 157.6164 39.4693 -39.8638 78.7848 -163.5517 79.1193 -162.2321 -44.5686 -163.2564 -44.6078 73.0557 161.6287 -28.5894 -9.8479 159.934 -13.152 166.9638 158.2447 -21.6396 45.1072 -74.489 164.8534 -124.8975 115.5063 -5.1513 10.8395 -169.0601 66.1245 -174.3188 -54.95 -172.8618 -53.305 66.0638 -55.8922 63.6646 -176.9666 28.2913 -93.0429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 248 A 248 412 260 45 45 699.4501631109 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198459163 0.000000 1.502301 0.000000 1.822981 1.469315 0.000000 2.661288 2.577756 1.501214 0.000000 2.496138 2.828208 2.427776 1.534222 0.000000 1.532270 2.617141 2.542190 2.457207 1.532957 0.000000 1.092066 2.226726 2.272365 3.301003 3.375610 2.271020 0.000000 2.212558 1.097050 2.210547 2.807089 2.734599 2.852211 3.151490 0.000000 2.188189 1.094637 2.197396 3.532879 3.919120 3.560999 2.515636 1.813089 0.000000 2.485281 2.213240 1.092113 2.258456 3.407434 3.385893 2.463127 3.120117 2.501440 0.000000 3.571477 3.084618 2.182667 1.105779 2.193839 3.413847 4.274757 3.052787 3.959276 2.831777 0.000000 3.238463 3.454515 2.136012 1.102133 2.179427 2.903702 3.605880 3.852231 4.323788 2.473968 1.771455 0.000000 2.895583 2.823191 2.875108 2.173455 1.101644 2.167995 3.932936 2.304060 3.883127 3.950069 2.415672 3.063842 0.000000 3.456421 3.925528 3.385805 2.203646 1.099991 2.196575 4.230204 3.795942 5.014065 4.262817 2.692936 2.440530 1.760290 0.000000 2.150581 3.442541 3.028929 2.852882 2.171805 1.101974 2.416878 3.864020 4.299448 3.624179 3.907302 2.878265 3.064703 2.449067 0.000000 2.193455 3.213821 3.505993 3.419621 2.183299 1.099331 2.928709 3.203694 4.082082 4.392328 4.257391 3.933709 2.427416 2.637620 1.764576 0.000000 2.067341 2.832127 3.793168 4.635064 4.057282 2.803308 2.267528 3.158757 2.981484 4.354982 5.457759 5.262090 4.122446 4.904319 3.372809 2.576792 0.000000 2.965205 4.060474 4.774329 5.495454 4.792980 3.332925 2.843859 4.447510 4.233200 5.240381 6.431346 5.936645 5.019177 5.449857 3.536463 2.936461 1.364360 0.000000 2.980725 3.122402 4.419578 5.290808 4.706300 3.745918 3.376640 3.109428 3.055332 5.044007 5.918516 6.096236 4.454961 5.611259 4.525073 3.395739 1.366068 2.391371 0.000000 4.322580 5.228467 6.127773 6.801586 5.936037 4.561991 4.317074 5.412005 5.322747 6.656799 7.671142 7.319553 5.979853 6.532349 4.839599 3.899695 2.406843 1.508081 2.719353 0.000000 3.148608 4.449115 4.861721 5.557478 4.976777 3.448286 2.715318 5.016074 4.646267 5.172067 6.582995 5.799942 5.421928 5.542560 3.310612 3.258808 2.171982 1.094878 3.381924 2.282667 0.000000 3.173189 2.830142 4.254546 5.060056 4.539053 3.917974 3.797113 2.503163 2.777097 4.967163 5.502592 5.993850 4.073623 5.489970 4.861993 3.643901 2.198114 3.392629 1.091338 3.739019 4.345674 0.000000 4.782830 5.314165 6.449492 7.336301 6.635898 5.381909 4.784490 5.450710 5.131239 6.919799 8.100341 7.981647 6.525503 7.391990 5.843989 4.827860 2.722710 2.447038 2.366098 1.535269 3.317577 3.307874 0.000000 4.609979 5.470720 6.388167 6.860452 5.795637 4.551223 4.830909 5.455083 5.719856 7.061542 7.669876 7.429496 5.720591 6.287068 4.911838 3.683194 2.828286 2.172671 2.960730 1.104898 2.991447 3.796261 2.168451 0.000000 5.141827 6.167255 6.954689 7.620869 6.765742 5.323732 4.973368 6.435069 6.238620 7.400351 8.548938 8.032938 6.909768 7.283361 5.413341 4.685954 3.345257 2.181456 3.776872 1.100217 2.509483 4.819114 2.160409 1.775554 0.000000 4.995512 5.527831 6.591962 7.633230 7.116170 5.803210 4.770410 5.846357 5.179531 6.894506 8.433816 8.209088 7.112539 7.922350 6.164929 5.417141 3.062667 2.724101 2.896602 2.165413 3.337295 3.857866 1.105117 3.075603 2.457676 0.000000 5.808711 6.277631 7.466513 8.301794 7.514311 6.309282 5.868617 6.300853 6.092204 7.977282 9.026810 8.981339 7.316339 8.227580 6.793434 5.648280 3.745003 3.426617 3.205164 2.195182 4.274336 3.988772 1.099959 2.487922 2.545247 1.785701 0.000000 4.262670 4.426774 5.735117 6.646519 6.022589 4.992596 4.490101 4.401465 4.190517 6.281534 7.271911 7.431637 5.741931 6.880667 5.682484 4.514926 2.376437 2.836741 1.358520 2.466533 3.855109 2.037004 1.418956 2.781000 3.391815 2.058500 2.018834 0.000000 C11H16O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1067,-.0094,-.589;-1.5323,-1.3882,-.171;-2.7351,-.8059,-.7816;-3.6911,.0036,.0458;-2.83,.83,1.0099;-1.5516,1.1953,.2468;-.8572,.1416,-1.6414;-1.5394,-1.5789,.9094;-1.0316,-2.1924,-.7194;-2.9898,-1.0796,-1.8077;-4.4209,-.6218,.5926;-4.2737,.6663,-.6145;-2.5734,.2282,1.8963;-3.355,1.7206,1.3856;-1.7492,2.0372,-.4362;-.763,1.5292,.936;.934,.0014,-.2581;1.6478,1.0846,-.6805;1.4862,-.9798,.5155;3.002,1.2113,-.0291;1.3575,1.7088,-1.532;.9493,-1.6796,1.1582;3.6422,-.184,-.0475;2.9192,1.5624,1.0153;3.6614,1.9149,-.5587;3.8412,-.4769,-1.0943;4.5957,-.2024,.5007;2.8295,-1.1788,.5553; 2.3632470 0.4677204 0.4307678 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 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -503.307948933963 -503.307948934 1 0.7203 4.976280008298e+02 -2.565371643630e+03 8.650053766712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083490 LenY= 3221015449 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. 0.7203 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548598. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.01D+02 6.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 1.70D+01 7.35D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 6.57D-01 1.51D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.17D-02 2.09D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 1.13D-04 9.14D-04. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.16D-06 7.96D-05. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.13D-08 6.89D-06. 41 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 9.40D-11 6.29D-07. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 6.78D-13 5.23D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 4.95D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.12 Bohr**3. 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