Gaussian 16 GINC-N7071 ZW519 B-TS-cyclooctyne-fo_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 42 42 244 (5D, 7F) def2SVP 81 81 81 81 81 81 81 81 81 C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5447,.4163,.1455;.088,1.7741,.1088;-.1825,-.7764,.2921;1.5792,1.7429,.445;-.065,2.2187,-.892;-.4308,2.4474,.8126;.7811,-1.871,.4475;2.475,.9335,-.5135;1.9313,2.7874,.4643;1.7012,1.3642,1.474;2.0438,-1.6761,-.4079;1.0647,-1.9487,1.5127;.3311,-2.8449,.1891;2.9291,-.4713,-.071;1.9937,.8661,-1.5053;3.3928,1.5206,-.6756;2.6551,-2.5885,-.3045;1.748,-1.624,-1.4698;3.1372,-.4617,1.0143;3.9029,-.6605,-.5518;-2.3373,.6709,-.1977;-2.9685,-.58,.3177;-4.1687,-.3216,-.4174;-2.6297,1.613,.2821;-2.2626,.7639,-1.2871;-3.0875,-.5548,1.4091;-2.2412,-1.411,.0603;-5.111,-.0609,.0724;-4.1966,-.4729,-1.4984; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525695.1.houk_pod_smp.q/Gau-21167.inp" -scrdir="/work/9525695.1.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 B-TS-cyclooctyne-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 29 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 23 26 27 28 29 1.4984 1.2551 1.8429 1.529 1.1057 1.1035 1.4666 1.5415 1.1024 1.1032 1.5375 1.105 1.1035 1.5413 1.1045 1.1015 1.5326 1.1031 1.1036 1.1051 1.1023 1.493 1.0969 1.0959 1.431 1.0982 1.1339 1.0935 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 23 23 26 22 22 28 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 23 26 27 26 27 27 28 29 29 137.9124 106.3166 115.7091 112.8256 109.1548 109.8028 110.0092 109.3097 105.4773 155.6813 116.1515 107.22 108.6572 108.8285 109.6027 105.8782 112.709 108.8572 111.4646 109.5394 108.4532 105.5621 118.1163 109.7043 107.2057 109.3066 106.412 105.2781 116.8562 107.345 108.7345 108.0232 109.224 106.1317 118.8926 109.2399 106.949 109.359 106.2281 105.2785 103.3658 107.2442 97.4978 117.1264 116.3033 112.3421 91.4839 111.6949 105.3338 114.5561 123.6181 108.1802 122.3872 120.3378 117.0281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 21 21 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 4 5 6 4 5 6 7 7 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 23 26 27 23 26 27 23 26 27 28 29 28 29 28 29 -5.9524 116.6766 -128.1521 177.1962 -60.1748 54.9965 -5.4284 171.2176 -160.7056 -36.341 79.9105 21.6361 146.0007 -97.7478 62.1757 -175.9137 -61.8992 -59.9742 61.9364 175.9509 -175.3479 -53.4374 60.5772 -37.7886 83.9511 -160.014 -101.7636 24.3602 138.1829 137.1805 -96.6956 17.127 21.822 147.9458 -98.2316 64.194 -174.3743 -59.9624 -57.1587 64.273 178.685 -171.9006 -50.4689 63.9431 88.9651 -37.4492 -150.9112 -37.3511 -163.7654 82.7727 -150.5703 83.0153 -30.4466 -76.3001 50.0577 163.2088 162.6245 -71.0178 42.1333 47.607 173.9647 -72.8842 -163.0821 79.6778 -37.5339 79.2672 -37.973 -155.1846 -57.5927 -174.8329 67.9555 -111.202 74.6783 3.5313 -170.5883 139.2326 -34.8871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 255 A 244 A 401 255 609.7513985570 29 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 8 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.34840 0.00087 0.00117 0.00162 0.00184 0.00315 0.00434 0.00485 0.01032 0.01287 0.01347 0.02234 0.02561 0.02915 0.03297 0.03475 0.03568 0.03703 0.03813 0.03825 0.03927 0.04166 0.04222 0.04421 0.04676 0.05036 0.06117 0.06200 0.06602 0.06862 0.07290 0.07549 0.07717 0.07858 0.08073 0.08195 0.08229 0.08518 0.09266 0.09789 0.09977 0.10271 0.10641 0.11208 0.11304 0.11922 0.12500 0.12890 0.15403 0.16346 0.17475 0.18310 0.20663 0.27008 0.27250 0.27961 0.28865 0.29263 0.31928 0.32785 0.33016 0.33053 0.33172 0.33187 0.33290 0.33408 0.33464 0.33531 0.33653 0.33802 0.33872 0.34191 0.34339 0.34971 0.35868 0.36133 0.36219 0.36331 0.36836 0.36990 0.82103 1.956768081e-14 0.00000000e+00 Linear search 1 2 0.00004021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.82328 2.35890 3.71940 2.89315 2.08880 2.08498 2.75946 2.91431 2.08349 2.08494 2.90737 2.08681 2.08637 2.91971 2.08728 2.08138 2.90031 2.08412 2.08515 2.08813 2.08240 2.80991 2.06710 2.06760 2.76813 2.07879 2.07620 2.06251 2.06283 2.40562 1.82242 2.05506 1.96196 1.90173 1.92598 1.91692 1.91089 1.84256 2.81068 2.03267 1.87056 1.89807 1.89425 1.91064 1.84871 1.94416 1.90535 1.94770 1.91220 1.90370 1.84813 2.07251 1.91269 1.86354 1.90850 1.85510 1.83580 2.02752 1.87711 1.89918 1.89373 1.90502 1.85350 2.07380 1.90940 1.86433 1.90970 1.85409 1.83694 1.89600 1.68538 1.70570 2.04517 2.04878 2.00017 1.50670 1.95788 1.96418 2.04727 2.03441 1.91958 2.10904 2.11134 2.05829 -0.20685 1.92222 -2.34550 2.94919 -1.20493 0.81055 -0.13643 2.98935 2.99951 -1.16130 0.86345 -0.13112 1.99126 -2.26719 1.06770 -3.09142 -1.10017 -1.05272 1.07135 3.06260 -3.06835 -0.94428 1.04697 -0.45021 1.66378 -2.58258 -1.71377 0.49592 2.47564 2.45788 -1.61561 0.36410 0.44765 2.65734 -1.64613 1.01546 3.14045 -1.14196 -1.09452 1.03047 3.03124 -3.11014 -0.98515 1.01563 1.62733 -0.58205 -2.56191 -0.58435 -2.79374 1.50959 -2.55775 1.51605 -0.46381 -1.39710 0.81214 2.78691 2.76991 -1.30403 0.67074 0.75729 2.96653 -1.34189 3.11634 1.05609 -1.11971 1.23165 -0.82861 -3.00440 -1.25495 2.96798 0.79218 -1.59689 1.64888 0.37731 -2.66010 2.70688 -0.33053 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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1.92222 -2.34549 2.94921 -1.20491 0.81056 -0.13644 2.98933 2.99959 -1.16122 0.86352 -0.13104 1.99134 -2.26710 1.06770 -3.09142 -1.10017 -1.05272 1.07135 3.06260 -3.06835 -0.94428 1.04697 -0.45020 1.66378 -2.58258 -1.71377 0.49592 2.47564 2.45788 -1.61561 0.36410 0.44764 2.65734 -1.64613 1.01546 3.14045 -1.14196 -1.09452 1.03047 3.03125 -3.11014 -0.98514 1.01563 1.62733 -0.58205 -2.56192 -0.58436 -2.79374 1.50958 -2.55776 1.51604 -0.46382 -1.39710 0.81214 2.78691 2.76992 -1.30403 0.67074 0.75729 2.96653 -1.34189 3.11636 1.05610 -1.11969 1.23166 -0.82860 -3.00439 -1.25494 2.96799 0.79219 -1.59690 1.64887 0.37729 -2.66011 2.70687 -0.33054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000205 0.000040 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.928430e-11 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 23 26 27 28 29 1.494 1.2483 1.9682 1.531 1.1053 1.1033 1.4602 1.5422 1.1025 1.1033 1.5385 1.1043 1.1041 1.545 1.1045 1.1014 1.5348 1.1029 1.1034 1.105 1.102 1.4869 1.0939 1.0941 1.4648 1.1 1.0987 1.0914 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 23 23 26 22 22 28 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 23 26 27 26 27 27 28 29 29 137.832 104.4172 117.7464 112.4119 108.961 110.3503 109.8315 109.4861 105.5712 161.0403 116.4636 107.1751 108.7516 108.5326 109.4718 105.9231 111.3923 109.1686 111.5952 109.5611 109.0737 105.8898 118.7462 109.589 106.7731 109.349 106.2894 105.1836 116.1684 107.5507 108.8151 108.5025 109.1494 106.1979 118.8201 109.4008 106.8184 109.4175 106.2316 105.2488 108.6328 96.5653 97.7293 117.1794 117.3864 114.6014 86.3274 112.1781 112.5391 117.3001 116.5633 109.9839 120.839 120.9707 117.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 21 21 26 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 22 22 22 22 22 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 4 5 6 4 5 6 7 7 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 23 26 27 23 26 27 23 26 27 28 29 28 29 28 -11.8516 110.1349 -134.3871 168.9764 -69.0372 46.4408 -7.817 171.2769 171.8595 -66.5373 49.4718 -7.5125 114.0907 -129.9002 61.1747 -177.1252 -63.0351 -60.3163 61.3838 175.4739 -175.8034 -54.1034 59.9868 -25.7949 95.3277 -147.971 -98.1919 28.4143 141.8437 140.8261 -92.5677 20.8616 25.6482 152.2545 -94.3162 58.1815 179.9346 -65.4294 -62.7116 59.0415 173.6775 -178.1978 -56.4447 58.1913 93.2392 -33.349 -146.7869 -33.4811 -160.0693 86.4929 -146.5486 86.8632 -26.5746 -80.048 46.5322 159.678 158.7044 -74.7154 38.4304 43.3893 169.9696 -76.8847 178.5534 60.5093 -64.1546 70.5683 -47.4757 -172.1396 -71.9033 170.0526 45.3887 -91.4951 94.4741 21.6181 -152.4128 155.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0212726516 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 0 132.1177 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4.329389 4.678093 3.961680 5.773755 6.364758 5.809878 5.003692 4.673576 3.707026 5.902950 5.340652 6.840552 5.785750 4.747068 6.273591 6.844993 2.161136 1.098677 2.189109 3.119313 2.530523 1.800915 0.000000 4.465018 5.262739 4.973929 6.669927 5.484187 4.949887 6.160925 7.560512 7.288191 6.747503 7.402643 6.469391 6.175582 7.926344 7.381369 8.557295 8.256266 7.411562 7.980158 8.997446 2.621839 2.230716 1.091434 2.534364 3.157829 2.554540 3.137332 0.000000 4.510411 5.241134 5.069482 6.734664 5.097558 5.168947 6.262623 7.394299 7.322208 7.096048 7.274873 6.860332 6.176760 7.892894 6.948868 8.369647 8.166454 7.004992 8.200856 8.882886 2.650408 2.232268 1.091602 3.170223 2.591211 3.140052 2.538009 1.870550 0.000000 C11H18 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 0 132.1177 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 29 MxSgA2= 29. 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= 254 254 254 254 254 MxSgAt= 29 MxSgA2= 29. 1 0.6818 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254832. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D+02 7.30D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.16D+01 4.48D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 5.27D-01 1.35D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 8.58D-03 1.00D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 7.71D-05 8.08D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 6.54D-07 6.10D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 5.24D-09 6.69D-06. 38 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.91D-11 4.97D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.40D-13 4.04D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.68D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 654 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.988 6.713 120.963 7.795 1.794 92.874 167.534 11.881 136.309 9.308 4.144 111.756 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 C C C C H H C C H H C H H C H H H H H H C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 0.13363 -0.07101 -0.21700 0.01092 0.00210 0.00229 0.01408 -0.00004 0.00028 -0.00008 -0.03377 -0.00333 -0.01412 0.00103 -0.00005 -0.00037 -0.00100 0.00036 -0.00005 0.00000 0.04689 -0.04339 0.16709 0.00267 0.00567 0.00030 0.01245 -0.00980 -0.01064 75.11235 -39.91716 -121.97334 6.13654 4.69125 5.12601 7.91345 -0.02472 0.62712 -0.18235 -18.98428 -7.43895 -31.56346 0.58045 -0.11909 -0.82488 -2.24402 0.80048 -0.11526 0.00555 26.35473 -24.38928 93.91960 5.96791 12.67198 0.66919 27.82029 -21.89291 -23.78768 26.80195 -14.24343 -43.52312 2.18967 1.67396 1.82909 2.82372 -0.00882 0.22377 -0.06507 -6.77406 -2.65440 -11.26263 0.20712 -0.04250 -0.29434 -0.80072 0.28563 -0.04113 0.00198 9.40402 -8.70270 33.51285 2.12950 4.52168 0.23878 9.92697 -7.81194 -8.48804 25.05478 -13.31493 -40.68593 2.04693 1.56483 1.70985 2.63964 -0.00825 0.20919 -0.06083 -6.33247 -2.48137 -10.52844 0.19362 -0.03972 -0.27515 -0.74853 0.26701 -0.03844 0.00185 8.79099 -8.13539 31.32821 1.99068 4.22692 0.22322 9.27985 -7.30269 -7.93472 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 0.119948 0.019634 -0.444167 0.006340 0.004559 0.002972 -0.019981 -0.001096 0.000228 0.000723 -0.021910 -0.001245 0.006177 -0.004277 0.000462 -0.000547 -0.002202 -0.000217 -0.003361 -0.001933 -0.228280 0.004096 -0.285270 0.000392 0.009528 -0.005281 -0.023664 0.027883 -0.052317 -0.154760 -0.054025 0.172691 -0.006642 -0.002038 -0.003878 0.003754 -0.000627 -0.001094 -0.002340 0.020259 0.001843 -0.013728 0.001808 -0.000284 -0.000161 -0.000609 0.004302 0.001629 0.000785 0.144914 -0.004571 0.690541 -0.001962 0.006998 -0.002308 0.009904 0.002341 -0.004002 0.034812 0.034391 0.271476 0.000303 -0.002520 0.000906 0.016227 0.001723 0.000867 0.001616 0.001650 -0.000598 0.007551 0.002470 -0.000178 0.000708 0.002811 -0.004085 0.001732 0.001148 0.083366 0.000475 -0.405271 0.001570 -0.016527 0.007590 0.013760 -0.030223 0.056319 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 -0.004933 0.033789 0.461917 0.001348 -0.000320 -0.002244 -0.014063 0.002897 0.000832 0.002921 -0.002351 -0.005993 -0.006015 0.001169 0.001833 0.001197 -0.003822 -0.001709 0.001060 0.000529 -0.069290 -0.027889 -0.393648 -0.017276 -0.010662 -0.000525 0.008038 0.009506 -0.015137 0.010296 0.002212 -0.054133 0.001632 -0.000749 0.002433 -0.005953 0.001486 -0.000125 -0.001049 0.027669 -0.005393 0.000792 0.001478 0.001940 0.000481 0.001597 0.004731 -0.001326 0.000772 -0.107954 0.010481 -0.032357 0.004418 -0.009414 0.012537 -0.002086 -0.045412 -0.003092 -0.017208 -0.005654 0.047470 -0.000155 -0.003938 0.003223 -0.001091 -0.001038 0.000004 0.002179 0.001144 -0.005748 0.001286 -0.000640 -0.001954 -0.000407 -0.000030 0.001275 0.000426 -0.000034 0.004271 0.028497 0.076809 0.007177 0.003634 0.003190 0.003018 -0.011479 -0.014101 0.0145 0.9959 0.0889 -0.1248 -0.0864 0.9884 0.9921 -0.0254 0.1231 -0.1564 0.035 0.1214 -20.983 4.699 16.284 -7.487 1.677 5.811 -6.999 1.567 5.432 1 C 13 -0.3621 0.9302 0.0595 0.9318 0.363 -0.0055 0.0267 -0.0534 0.9982 -0.0675 0.0328 0.0348 -9.063 4.4 4.663 -3.234 1.57 1.664 -3.023 1.468 1.556 2 C 13 0.879 -0.4712 0.0723 -0.1161 -0.0646 0.9911 0.4624 0.8796 0.1115 -0.6962 0.2747 0.4215 -93.429 36.866 56.564 -33.338 13.155 20.183 -31.165 12.297 18.868 3 C 13 -0.1077 0.9931 0.0464 -0.2319 -0.0705 0.9702 0.9668 0.0937 0.2379 -0.0068 -1.0E-4 0.0069 -0.912 -0.01 0.922 -0.325 -0.004 0.329 -0.304 -0.003 0.308 4 C 13 0.0705 0.6816 0.7283 -0.0932 0.7314 -0.6755 0.9931 0.0202 -0.1151 -0.0063 0.0016 0.0046 -3.35 0.875 2.475 -1.195 0.312 0.883 -1.117 0.292 0.826 5 H 1 0.3143 0.8291 -0.4624 -0.4412 0.5589 0.7022 0.8406 -0.0167 0.5414 -0.0065 0.0019 0.0046 -3.482 1.036 2.446 -1.243 0.37 0.873 -1.162 0.346 0.816 6 H 1 0.901 0.4127 0.1336 -0.382 0.9008 -0.2063 -0.2055 0.1349 0.9693 -0.0273 0.01 0.0173 -3.664 1.337 2.327 -1.307 0.477 0.83 -1.222 0.446 0.776 7 C 13 0.7118 -0.6415 -0.286 0.4496 0.729 -0.5162 0.5396 0.2389 0.8073 -0.0043 0.0019 0.0024 -0.578 0.254 0.323 -0.206 0.091 0.115 -0.193 0.085 0.108 8 C 13 -0.4359 0.8997 -0.0248 0.8335 0.4139 0.366 -0.3395 -0.1389 0.9303 -0.0015 6.0E-4 9.0E-4 -0.799 0.313 0.486 -0.285 0.112 0.174 -0.267 0.104 0.162 9 H 1 -0.4771 0.8092 -0.3429 0.7357 0.1544 -0.6594 0.4807 0.5669 0.669 -0.005 0.0023 0.0027 -2.66 1.215 1.445 -0.949 0.433 0.516 -0.887 0.405 0.482 10 H 1 0.8336 0.0428 -0.5508 0.465 0.4839 0.7413 -0.2982 0.8741 -0.3835 -0.0403 0.0198 0.0206 -5.41 2.651 2.759 -1.93 0.946 0.984 -1.804 0.884 0.92 11 C 13 0.6163 0.5286 0.5838 -0.6967 0.0202 0.7171 -0.3673 0.8487 -0.3807 -0.0115 0.0045 0.007 -6.133 2.39 3.743 -2.188 0.853 1.336 -2.046 0.797 1.248 12 H 1 0.269 0.9611 -0.0629 -0.5779 0.2133 0.7877 0.7705 -0.1756 0.6128 -0.0155 0.0073 0.0082 -8.268 3.905 4.363 -2.95 1.393 1.557 -2.758 1.302 1.455 13 H 1 0.9591 -0.1892 -0.2107 0.2544 0.9024 0.3478 0.1244 -0.3871 0.9136 -0.0048 0.0019 0.0029 -0.648 0.254 0.395 -0.231 0.091 0.141 -0.216 0.085 0.132 14 C 13 -0.527 0.6015 0.6003 0.1857 0.7708 -0.6094 0.8293 0.2097 0.5179 -0.0038 0.0017 0.0021 -2.049 0.908 1.141 -0.731 0.324 0.407 -0.683 0.303 0.38 15 H 1 0.7373 -0.6275 -0.2502 0.6073 0.7779 -0.1615 0.296 -0.0328 0.9546 -0.0017 9.0E-4 9.0E-4 -0.923 0.458 0.465 -0.329 0.163 0.166 -0.308 0.153 0.155 16 H 1 0.7793 0.6091 -0.1477 -0.4128 0.6762 0.6102 0.4715 -0.4146 0.7783 -0.0055 0.0017 0.0038 -2.93 0.906 2.025 -1.046 0.323 0.722 -0.977 0.302 0.675 17 H 1 -0.5589 -0.1672 0.8122 0.7433 0.3331 0.5801 -0.3675 0.928 -0.0619 -0.0076 0.0027 0.0049 -4.056 1.445 2.611 -1.447 0.516 0.932 -1.353 0.482 0.871 18 H 1 0.9504 -0.1999 0.2382 0.2878 0.8558 -0.4298 -0.118 0.4771 0.8709 -0.0039 0.0018 0.0021 -2.089 0.945 1.145 -0.746 0.337 0.408 -0.697 0.315 0.382 19 H 1 0.9596 -0.1722 -0.2226 0.1236 0.9684 -0.2164 0.2528 0.1802 0.9506 -0.0022 9.0E-4 0.0013 -1.177 0.459 0.718 -0.42 0.164 0.256 -0.393 0.153 0.24 20 H 1 0.9459 0.1542 0.2854 -0.1947 -0.4338 0.8797 -0.2595 0.8877 0.3803 -0.2721 0.1052 0.167 -36.52 14.11 22.409 -13.031 5.035 7.996 -12.182 4.707 7.475 21 C 13 0.492 0.6904 -0.5304 0.6979 0.0514 0.7143 -0.5204 0.7216 0.4565 -0.0463 0.0128 0.0336 -6.218 1.713 4.505 -2.219 0.611 1.607 -2.074 0.571 1.503 22 C 13 0.9029 0.297 0.3107 -0.2724 -0.1637 0.9482 -0.3325 0.9407 0.0669 -0.4259 -0.4092 0.8351 -57.15 -54.916 112.065 -20.392 -19.595 39.988 -19.063 -18.318 37.381 23 C 13 0.63 0.6967 -0.3431 0.3271 0.1626 0.9309 0.7044 -0.6987 -0.1254 -0.0211 0.0044 0.0167 -11.267 2.335 8.933 -4.021 0.833 3.187 -3.758 0.779 2.98 24 H 1 0.3052 -0.0078 0.9523 0.5888 0.7874 -0.1823 0.7484 -0.6163 -0.2449 -0.0196 -0.0018 0.0214 -10.443 -0.969 11.412 -3.726 -0.346 4.072 -3.484 -0.323 3.807 25 H 1 0.829 0.1913 -0.5255 -0.2346 0.972 -0.0163 0.5077 0.1368 0.8506 -0.0133 -0.0022 0.0156 -7.123 -1.193 8.315 -2.542 -0.426 2.967 -2.376 -0.398 2.774 26 H 1 0.9719 -0.2254 0.0686 0.226 0.8092 -0.5423 0.0667 0.5426 0.8374 -0.0257 0.0101 0.0156 -13.699 5.402 8.297 -4.888 1.928 2.96 -4.57 1.802 2.767 27 H 1 0.4669 0.0975 0.8789 -0.2659 0.9634 0.0344 0.8434 0.2497 -0.4757 -0.0556 -7.0E-4 0.0563 -29.676 -0.369 30.046 -10.589 -0.132 10.721 -9.899 -0.123 10.022 28 H 1 -3.09394987e-01 1.31183110e-01 1.51035150e-02 1.86987686e+02 6.71332945e+00 1.20962906e+02 7.79549755e+00 1.79444632e+00 9.28738721e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 -0.040115501 0.039749597 -0.009291745 0.008869289 -0.003577589 0.001425778 0.011755016 -0.026551755 0.003606253 0.000337808 0.002244653 -0.000202503 -0.000219147 -0.000676350 0.000019170 -0.000288257 -0.001022941 0.000080455 0.002746429 0.002945357 0.001044997 0.000106734 0.000152352 -0.000051114 0.000672014 -0.000243662 0.000261519 0.000129821 0.000009460 0.000179966 0.000361831 -0.000605142 -0.000251673 0.000209498 -0.000347892 -0.000030712 -0.001149236 0.000463539 -0.000344157 0.000194962 0.000004309 0.000085233 0.000007157 -0.000008014 -0.000089507 -0.000031780 -0.000157162 -0.000076148 -0.000015462 0.000129767 -0.000046097 0.000011872 -0.000003331 -0.000011921 0.000025341 -0.000016160 -0.000012395 -0.000062591 -0.000047761 0.000023365 0.054926292 -0.001727568 0.013088193 0.012024363 0.001921209 -0.000226344 -0.032731255 -0.014458306 -0.008251948 -0.000734661 -0.000334011 -0.000295685 -0.004037102 -0.000162200 -0.000297141 0.000154541 0.000022540 -0.000039580 -0.012501055 0.002548876 0.000020772 -0.000115408 -0.000049643 -0.000165003 -0.000531513 -0.000202172 -0.000152028 0.054926292 0.010239054 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4183 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8748 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254846. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.15D+02 8.35D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.79D+01 6.49D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 8.57D-01 2.32D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.58D-02 1.67D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.49D-04 9.56D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.32D-06 9.12D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.11D-08 7.89D-06. 37 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 7.43D-11 7.15D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 4.79D-13 4.11D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 3.49D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 654 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4372 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8748 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254846. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.20D+02 8.40D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.86D+01 7.01D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 9.26D-01 2.40D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.70D-02 1.94D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.64D-04 1.02D-03. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.39D-06 8.36D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.17D-08 6.97D-06. 36 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 7.88D-11 6.56D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 5.14D-13 4.70D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 3.76D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 652 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4509 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8748 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254846. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.19D+02 8.41D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.83D+01 6.97D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 9.14D-01 2.38D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.65D-02 1.96D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.56D-04 1.06D-03. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.30D-06 7.67D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D-08 7.64D-06. 35 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 7.76D-11 6.40D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 4.94D-13 5.71D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 3.56D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 651 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4528 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254832. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.20D+02 8.47D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.85D+01 6.99D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 9.11D-01 2.37D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.64D-02 1.97D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.55D-04 9.26D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.30D-06 7.90D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D-08 7.41D-06. 35 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 8.03D-11 6.49D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 5.02D-13 6.56D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 3.59D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 651 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4525 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254832. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.20D+02 8.47D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.85D+01 6.98D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 9.05D-01 2.35D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.62D-02 1.94D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.53D-04 9.73D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.30D-06 7.56D-05. 86 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D-08 7.22D-06. 36 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 7.77D-11 6.59D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 4.92D-13 6.37D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 3.55D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 651 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4529 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254832. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.20D+02 8.46D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.84D+01 6.98D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 9.05D-01 2.35D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.62D-02 1.95D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.53D-04 9.57D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.30D-06 7.63D-05. 86 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D-08 7.11D-06. 36 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 7.82D-11 6.63D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 4.95D-13 6.46D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 3.57D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 651 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -429.262900144763 -429.310524080404 -0.047623935641 -429.366343287859 -0.055819207455 -429.372166697701 -0.005823409842 -429.373671101944 -0.001504404242 -429.374399770803 -0.000728668860 -429.374897820566 -0.000498049763 -429.375093190728 -0.000195370162 -429.375152709371 -0.000059518644 -429.375188659688 -0.000035950316 -429.375198111502 -0.000009451814 -429.375201428384 -0.000003316882 -429.375202203710 -0.000000775326 -429.375202347130 -0.000000143420 -429.375202372015 -0.000000024884 -429.375202374449 -0.000000002434 -429.375202374930 -0.000000000481 -429.375202374989 -0.000000000060 -429.375202374994 -0.000000000005 -429.375202375 19 0.4529 4.240117120634e+02 -2.197690382624e+03 7.411016101679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221088736 LenY= 3221023270 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. 0.4529 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254832. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.20D+02 8.46D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.84D+01 6.98D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 9.05D-01 2.35D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.62D-02 1.95D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.53D-04 9.58D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.30D-06 7.62D-05. 86 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D-08 7.11D-06. 36 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 7.81D-11 6.62D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 4.95D-13 6.46D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 3.57D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.25D-15 Solved reduced A of dimension 651 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.240 9.917 122.488 5.359 1.940 91.545 188.644 16.591 138.375 7.549 4.322 110.262 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 C C C C H H C C H H C H H C H H H H H H C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 0.16324 -0.05667 -0.13966 0.01219 0.00179 0.00209 0.01827 -0.00019 0.00048 -0.00009 -0.03437 -0.00188 -0.01030 0.00015 -0.00007 -0.00039 -0.00102 0.00036 -0.00004 0.00005 0.01787 -0.01016 0.12162 0.00614 0.00563 0.00245 0.00174 -0.00807 -0.00803 91.75552 -31.85184 -78.50487 6.84928 3.99745 4.67506 10.26989 -0.10654 1.06901 -0.19096 -19.31871 -4.19957 -23.02172 0.08533 -0.15244 -0.88149 -2.27215 0.79982 -0.08268 0.10187 10.04614 -5.70921 68.36154 13.72264 12.57161 5.48603 3.89362 -18.03750 -17.94925 32.74065 -11.36553 -28.01249 2.44399 1.42639 1.66818 3.66455 -0.03802 0.38145 -0.06814 -6.89340 -1.49851 -8.21472 0.03045 -0.05439 -0.31454 -0.81076 0.28540 -0.02950 0.03635 3.58471 -2.03719 24.39310 4.89658 4.48586 1.95755 1.38934 -6.43623 -6.40474 30.60635 -10.62463 -26.18641 2.28467 1.33341 1.55943 3.42567 -0.03554 0.35658 -0.06370 -6.44403 -1.40083 -7.67922 0.02846 -0.05085 -0.29403 -0.75791 0.26679 -0.02758 0.03398 3.35103 -1.90439 22.80295 4.57738 4.19344 1.82994 1.29877 -6.01666 -5.98723 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 0.176033 0.016671 -0.331120 0.008028 0.002882 0.001107 -0.012198 -0.000266 0.000290 0.001115 -0.022651 -0.000947 0.003803 -0.003690 0.000586 -0.000227 -0.002117 -0.000128 -0.002682 -0.001555 -0.301357 -0.006932 -0.049470 0.006144 0.007911 -0.004917 -0.000519 -0.013551 -0.019629 -0.163659 -0.040686 0.128326 -0.006835 -0.000595 -0.001851 0.003475 -0.001010 -0.000661 -0.002530 0.018309 0.000278 -0.008933 0.001497 -0.000455 -0.000290 -0.000351 0.003668 0.001388 0.000559 0.156432 0.022945 0.368350 0.007311 0.005781 0.002138 0.001198 -0.009021 -0.007752 -0.012374 0.024015 0.202794 -0.001193 -0.002287 0.000745 0.008724 0.001276 0.000371 0.001415 0.004342 0.000669 0.005130 0.002194 -0.000131 0.000517 0.002467 -0.003540 0.001294 0.000996 0.144926 -0.016013 -0.318880 -0.013456 -0.013692 0.002779 -0.000679 0.022572 0.027381 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 -0.017389 0.019592 0.366568 -0.001188 -0.000505 -0.001621 -0.006290 0.002416 0.000319 0.001659 0.000983 -0.004526 -0.004571 0.001273 0.001435 0.000992 -0.003109 -0.001013 0.001182 0.000622 -0.109409 -0.013647 -0.445542 -0.011736 -0.009964 0.006547 0.006100 -0.010257 -0.010609 0.008703 0.002638 0.003776 0.002678 -0.000607 0.001811 -0.001893 0.000954 -0.000030 -0.000091 0.023622 -0.003884 0.000933 0.000874 0.001168 0.000269 0.001057 0.003713 -0.001414 0.000410 -0.029861 0.001098 0.020698 0.008388 -0.004707 0.006807 -0.008720 -0.034841 0.030964 -0.017235 -0.008274 0.012290 -0.000763 -0.002056 0.001834 0.000388 -0.000827 0.000016 0.001576 -0.000495 -0.004674 0.002120 -0.000403 -0.001651 -0.000332 -0.000289 0.000565 0.000561 0.000004 -0.008713 -0.002802 -0.034015 0.009914 -0.013480 0.001936 -0.001425 -0.016066 0.016536 0.0477 0.993 0.1084 -0.056 -0.1057 0.9928 0.9973 -0.0534 0.0506 -0.1664 -0.011 0.1774 -22.326 -1.48 23.806 -7.966 -0.528 8.495 -7.447 -0.494 7.941 1 C 13 -0.2932 0.9485 0.1201 0.9537 0.299 -0.0329 0.0671 -0.1049 0.9922 -0.0478 0.0227 0.0251 -6.413 3.049 3.364 -2.288 1.088 1.2 -2.139 1.017 1.122 2 C 13 0.8749 -0.4843 0.0036 -0.0499 -0.0828 0.9953 0.4817 0.871 0.0966 -0.534 0.2016 0.3324 -71.659 27.05 44.608 -25.57 9.652 15.917 -23.903 9.023 14.88 3 C 13 0.0602 0.9929 0.1029 -0.2693 -0.0831 0.9595 0.9612 -0.0855 0.2624 -0.007 -0.0019 0.0089 -0.937 -0.252 1.19 -0.334 -0.09 0.424 -0.313 -0.084 0.397 4 C 13 0.1175 0.5544 0.8239 0.0363 0.8267 -0.5615 0.9924 -0.0959 -0.077 -0.0038 8.0E-4 0.003 -2.004 0.416 1.589 -0.715 0.148 0.567 -0.669 0.139 0.53 5 H 1 0.4241 0.772 -0.4736 -0.5263 0.6356 0.5648 0.737 0.0097 0.6758 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -429.3752024 0.452935 0. 0.047973 9.974E-9 3.237E-7 0.2600524 0.2724201 -429.1027822 -429.101838 -429.1541574 C01 [X(C11H18)] 0.3263484 0.078744 -0.0407483 0.2727668 0.2945354 -0.0088141 -0.2570957 -0.1743224 -0.051859 0.1012788 -0.0046342 -0.1533681 0.1063603 -0.0651981 0.0085775 0.1161201 0.3334185 -0.0077477 -0.0208087 -0.0264958 0.1785255 0.0469208 -0.3564845 0.0820941 0.4890876 -0.1410376 0.0328875 -0.1640495 -0.0039496 -0.158285 0.1582271 0.0352592 -0.0101797 -0.0305386 0.0358359 0.0103408 0.0322239 0.0402421 0.0965191 -0.0005324 -0.0376973 -0.0259611 -0.063614 -0.0196448 0.025925 -0.0254432 0.0878132 -0.1100291 -0.0596301 0.0767978 0.0562781 -0.0000958 -0.0727392 -0.0407919 0.0466907 -0.0963023 0.0178571 -0.0593449 0.0169925 -0.001902 -0.3376202 0.2816378 -0.0191341 0.2012869 -0.0402578 0.1678403 0.0646516 -0.010292 -0.0217762 0.0000463 0.0584952 -0.0130371 -0.0468226 -0.0111146 0.0761163 -0.0681735 -0.0805461 0.0080265 -0.0579435 -0.1826302 -0.0027419 0.0233681 0.0222477 0.0582402 -0.0011536 0.0169534 -0.0127195 0.0486228 0.0511378 0.061677 -0.0253112 -0.009862 -0.1316842 0.152952 -0.0020314 -0.0147984 0.1760755 0.0170699 0.0205769 -0.1956959 0.0705617 0.1038531 -0.0349275 0.0839722 -0.0472689 0.052837 0.0140142 -0.0007221 -0.0360297 0.0553349 -0.1053277 -0.0557389 -0.0426743 -0.0126594 0.0499597 -0.1468806 -0.0064211 -0.0084126 -0.0620831 0.0610848 0.0989524 -0.0011656 0.0324558 0.0143929 0.0875188 -0.0017648 0.0677344 -0.0105479 0.0938112 0.0339393 0.0290418 -0.084721 0.0304124 0.0098048 -0.0437752 -0.0477125 -0.0171801 -0.1193288 -0.1464653 -0.0744004 0.0500061 -0.0857667 -0.0593541 0.0252514 0.032682 0.0153889 0.0572273 -0.1639678 0.1258593 -0.0034603 0.0937581 -0.1376455 0.0233564 0.0302046 0.0268126 0.0573201 0.0162178 -0.0453203 -0.0394232 -0.0363775 0.0410137 0.0268611 0.0098649 -0.0309954 -0.138561 0.0757858 -0.0123994 0.0098655 -0.0182814 -0.0118259 -0.0221929 -0.0565304 -0.0077536 -0.1551038 -0.1849178 0.03821 0.0451922 0.0148434 -0.0127533 -0.0006585 0.0802784 -0.0048899 0.0465705 -0.1477717 -0.1963527 0.0173834 -0.3243734 -0.0084088 -0.0153342 0.0272724 -0.0059297 0.0785074 0.216015 -0.0470168 0.0200574 0.2722659 0.0595004 0.0162413 0.0034762 -0.0014863 0.0573624 -0.6316316 0.0151358 -0.0584699 0.1126512 -0.213813 0.0289979 -0.0669118 0.0165986 0.0836528 0.120741 0.0089324 0.0253302 -0.0661004 -0.0144559 -0.0431976 0.0006216 -0.0452441 -0.0039073 0.137099 0.0055614 -0.0058888 -0.0723102 -0.0071676 0.0310314 0.0223141 0.0490716 -0.0200465 0.0565007 0.0649113 -0.0496201 -0.047331 -0.0082943 0.0505039 -0.0206424 0.078375 -0.044216 0.0530194 0.067145 0.049273 -0.0281562 -0.0150745 -0.0599586 0.033123 -0.072827 -0.0254616 -0.0284448 0.049612 0.0110928 -0.0144848 0.1164179 -0.0282132 0.0467156 -0.0347547 -0.0290809 -0.0274491 0.0426594 -0.0179703 -0.0309836 0.1201828 0.0038993 -0.0447651 0.0238616 -0.0400881 207.7399896|-10.9370803|122.4117274|7.2757609|-4.3247512|92.1210884 -0.000000130 -0.000000040 0.000000046 -0.000000227 0.000000001 0.000000228 0.000000174 -0.000000095 -0.000000078 -0.000000254 0.000000214 0.000000171 -0.000000386 0.000000141 0.000000268 -0.000000380 -0.000000161 0.000000350 0.000000354 0.000000054 -0.000000314 -0.000000191 0.000000498 -0.000000010 -0.000000460 0.000000258 0.000000301 -0.000000193 0.000000089 0.000000116 0.000000247 0.000000360 -0.000000309 0.000000429 -0.000000038 -0.000000308 0.000000477 0.000000008 -0.000000427 0.000000089 0.000000484 -0.000000225 -0.000000181 0.000000540 -0.000000011 -0.000000288 0.000000633 0.000000021 0.000000430 0.000000454 -0.000000481 0.000000219 0.000000492 -0.000000354 0.000000121 0.000000329 -0.000000186 0.000000103 0.000000672 -0.000000293 -0.000000138 -0.000000391 0.000000165 0.000000118 -0.000000533 0.000000107 0.000000070 -0.000000623 0.000000204 -0.000000151 -0.000000549 0.000000220 -0.000000225 -0.000000280 0.000000265 0.000000257 -0.000000603 -0.000000007 0.000000175 -0.000000336 -0.000000002 0.000000023 -0.000000888 0.000000270 -0.000000081 -0.000000693 0.000000271 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4756,.3522,.1064;.0799,1.7227,-.1061;-.0435,-.7951,.3417;1.5616,1.8164,.2677;-.0582,2.0059,-1.1656;-.4941,2.4638,.4758;.8786,-1.9104,.5369;2.5291,.9158,-.5268;1.8666,2.8667,.1288;1.669,1.6101,1.3462;2.189,-1.6979,-.2408;1.1003,-2.0134,1.6138;.4273,-2.8695,.2281;2.9773,-.425,.0965;2.1192,.7315,-1.5358;3.4468,1.5023,-.691;2.835,-2.5708,-.0488;1.9674,-1.7107,-1.3216;3.0455,-.315,1.1939;4.0108,-.6041,-.2416;-2.4214,.5767,-.0867;-3.0569,-.7676,-.0889;-4.3343,-.0598,-.2027;-2.5649,1.1958,.8036;-2.4127,1.1307,-1.0302;-2.8666,-1.3184,.8442;-2.7534,-1.3755,-.9523;-4.9006,.2191,.6876;-4.7932,.1178,-1.1771; Gaussian 16 GINC-N7071 ZW519 B-TS-cyclooctyne-fo_tight_redo ES64L-G16RevC.02 81 C1[X(C11H18)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4756,.3522,.1064;.0799,1.7227,-.1061;-.0435,-.7951,.3417;1.5616,1.8164,.2677;-.0582,2.0059,-1.1656;-.4941,2.4638,.4758;.8786,-1.9104,.5369;2.5291,.9158,-.5268;1.8666,2.8667,.1288;1.669,1.6101,1.3462;2.189,-1.6979,-.2408;1.1003,-2.0134,1.6138;.4273,-2.8695,.2281;2.9773,-.425,.0965;2.1192,.7315,-1.5358;3.4468,1.5023,-.691;2.835,-2.5708,-.0488;1.9674,-1.7107,-1.3216;3.0455,-.315,1.1939;4.0108,-.6041,-.2416;-2.4214,.5767,-.0867;-3.0569,-.7676,-.0889;-4.3343,-.0598,-.2027;-2.5649,1.1958,.8036;-2.4127,1.1307,-1.0302;-2.8666,-1.3184,.8442;-2.7534,-1.3755,-.9523;-4.9006,.2191,.6876;-4.7932,.1178,-1.1771; B-TS-cyclooctyne-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 29 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9525695.1.houk_pod_smp.q/Gau-21168.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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 23 26 27 28 29 1.494 1.2483 1.9682 1.531 1.1053 1.1033 1.4602 1.5422 1.1025 1.1033 1.5385 1.1043 1.1041 1.545 1.1045 1.1014 1.5348 1.1029 1.1034 1.105 1.102 1.4869 1.0939 1.0941 1.4648 1.1 1.0987 1.0914 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 23 23 26 22 22 28 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 23 26 27 26 27 27 28 29 29 137.832 104.4172 117.7464 112.4119 108.961 110.3503 109.8315 109.4861 105.5712 161.0403 116.4636 107.1751 108.7516 108.5326 109.4718 105.9231 111.3923 109.1686 111.5952 109.5611 109.0737 105.8898 118.7462 109.589 106.7731 109.349 106.2894 105.1836 116.1684 107.5507 108.8151 108.5025 109.1494 106.1979 118.8201 109.4008 106.8184 109.4175 106.2316 105.2488 108.6328 96.5653 97.7293 117.1794 117.3864 114.6014 86.3274 112.1781 112.5391 117.3001 116.5633 109.9839 120.839 120.9707 117.9311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 21 21 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 4 5 6 4 5 6 7 7 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 23 26 27 23 26 27 23 26 27 28 29 28 29 28 29 -11.8516 110.1349 -134.3871 168.9764 -69.0372 46.4408 -7.817 171.2769 171.8595 -66.5373 49.4718 -7.5125 114.0907 -129.9002 61.1747 -177.1252 -63.0351 -60.3163 61.3838 175.4739 -175.8034 -54.1034 59.9868 -25.7949 95.3277 -147.971 -98.1919 28.4143 141.8437 140.8261 -92.5677 20.8616 25.6482 152.2545 -94.3162 58.1815 179.9346 -65.4294 -62.7116 59.0415 173.6775 -178.1978 -56.4447 58.1913 93.2392 -33.349 -146.7869 -33.4811 -160.0693 86.4929 -146.5486 86.8632 -26.5746 -80.048 46.5322 159.678 158.7044 -74.7154 38.4304 43.3893 169.9696 -76.8847 178.5534 60.5093 -64.1546 70.5683 -47.4757 -172.1396 -71.9033 170.0526 45.3887 -91.4951 94.4741 21.6181 -152.4128 155.0927 -18.9381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.34840 0.00087 0.00117 0.00162 0.00184 0.00315 0.00434 0.00485 0.01032 0.01287 0.01347 0.02234 0.02561 0.02915 0.03297 0.03475 0.03568 0.03703 0.03813 0.03825 0.03927 0.04166 0.04222 0.04421 0.04676 0.05036 0.06117 0.06200 0.06602 0.06862 0.07290 0.07549 0.07717 0.07858 0.08073 0.08195 0.08229 0.08518 0.09266 0.09789 0.09977 0.10271 0.10641 0.11208 0.11304 0.11922 0.12500 0.12890 0.15403 0.16346 0.17475 0.18310 0.20663 0.27008 0.27250 0.27961 0.28865 0.29263 0.31928 0.32785 0.33016 0.33053 0.33172 0.33187 0.33290 0.33408 0.33464 0.33531 0.33653 0.33802 0.33872 0.34191 0.34339 0.34971 0.35868 0.36133 0.36219 0.36331 0.36836 0.36990 0.82103 A47 R3 R2 A48 A49 1 -0.59652 0.54114 -0.17310 0.16223 0.15778 A50 A51 R22 R25 D71 Angle between quadratic step and forces= 50.41 degrees. 1 2 0.00003998 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.82328 2.35890 3.71940 2.89315 2.08880 2.08498 2.75946 2.91431 2.08349 2.08494 2.90737 2.08681 2.08637 2.91971 2.08728 2.08138 2.90031 2.08412 2.08515 2.08813 2.08240 2.80991 2.06710 2.06760 2.76813 2.07879 2.07620 2.06251 2.06283 2.40562 1.82242 2.05506 1.96196 1.90173 1.92598 1.91692 1.91089 1.84256 2.81068 2.03267 1.87056 1.89807 1.89425 1.91064 1.84871 1.94416 1.90535 1.94770 1.91220 1.90370 1.84813 2.07251 1.91269 1.86354 1.90850 1.85510 1.83580 2.02752 1.87711 1.89918 1.89373 1.90502 1.85350 2.07380 1.90940 1.86433 1.90970 1.85409 1.83694 1.89600 1.68538 1.70570 2.04517 2.04878 2.00017 1.50670 1.95788 1.96418 2.04727 2.03441 1.91958 2.10904 2.11134 2.05829 -0.20685 1.92222 -2.34550 2.94919 -1.20493 0.81055 -0.13643 2.98935 2.99951 -1.16130 0.86345 -0.13112 1.99126 -2.26719 1.06770 -3.09142 -1.10017 -1.05272 1.07135 3.06260 -3.06835 -0.94428 1.04697 -0.45021 1.66378 -2.58258 -1.71377 0.49592 2.47564 2.45788 -1.61561 0.36410 0.44765 2.65734 -1.64613 1.01546 3.14045 -1.14196 -1.09452 1.03047 3.03124 -3.11014 -0.98515 1.01563 1.62733 -0.58205 -2.56191 -0.58435 -2.79374 1.50959 -2.55775 1.51605 -0.46381 -1.39710 0.81214 2.78691 2.76991 -1.30403 0.67074 0.75729 2.96653 -1.34189 3.11634 1.05609 -1.11971 1.23165 -0.82861 -3.00440 -1.25495 2.96798 0.79218 -1.59689 1.64888 0.37731 -2.66010 2.70688 -0.33053 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 0.00000 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 0.00001 -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 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00007 0.00008 0.00008 0.00008 0.00008 0.00008 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 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 -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 0.00001 -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 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00007 0.00008 0.00008 0.00008 0.00008 0.00008 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 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.82328 2.35890 3.71940 2.89315 2.08880 2.08498 2.75946 2.91431 2.08349 2.08494 2.90737 2.08681 2.08637 2.91971 2.08728 2.08138 2.90031 2.08412 2.08515 2.08813 2.08240 2.80991 2.06710 2.06760 2.76813 2.07879 2.07620 2.06251 2.06283 2.40562 1.82243 2.05506 1.96196 1.90173 1.92598 1.91692 1.91089 1.84256 2.81068 2.03267 1.87056 1.89807 1.89425 1.91064 1.84871 1.94416 1.90535 1.94770 1.91220 1.90370 1.84813 2.07251 1.91269 1.86354 1.90850 1.85510 1.83580 2.02752 1.87711 1.89918 1.89373 1.90502 1.85350 2.07380 1.90940 1.86433 1.90970 1.85409 1.83694 1.89600 1.68539 1.70569 2.04517 2.04878 2.00017 1.50670 1.95788 1.96418 2.04727 2.03442 1.91958 2.10904 2.11134 2.05829 -0.20684 1.92222 -2.34549 2.94921 -1.20491 0.81056 -0.13644 2.98933 2.99959 -1.16122 0.86352 -0.13104 1.99134 -2.26710 1.06770 -3.09142 -1.10017 -1.05272 1.07135 3.06260 -3.06835 -0.94428 1.04697 -0.45020 1.66379 -2.58258 -1.71377 0.49592 2.47564 2.45788 -1.61561 0.36410 0.44764 2.65734 -1.64613 1.01546 3.14045 -1.14196 -1.09452 1.03047 3.03125 -3.11014 -0.98514 1.01563 1.62733 -0.58205 -2.56192 -0.58436 -2.79374 1.50958 -2.55776 1.51604 -0.46382 -1.39710 0.81214 2.78691 2.76992 -1.30403 0.67074 0.75729 2.96653 -1.34189 3.11636 1.05610 -1.11969 1.23166 -0.82860 -3.00439 -1.25494 2.96799 0.79219 -1.59690 1.64887 0.37729 -2.66011 2.70687 -0.33054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000204 0.000040 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.901259e-11 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 23 26 27 28 29 1.494 1.2483 1.9682 1.531 1.1053 1.1033 1.4602 1.5422 1.1025 1.1033 1.5385 1.1043 1.1041 1.545 1.1045 1.1014 1.5348 1.1029 1.1034 1.105 1.102 1.4869 1.0939 1.0941 1.4648 1.1 1.0987 1.0914 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 23 23 26 22 22 28 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 23 26 27 26 27 27 28 29 29 137.832 104.4172 117.7464 112.4119 108.961 110.3503 109.8315 109.4861 105.5712 161.0403 116.4636 107.1751 108.7516 108.5326 109.4718 105.9231 111.3923 109.1686 111.5952 109.5611 109.0737 105.8898 118.7462 109.589 106.7731 109.349 106.2894 105.1836 116.1684 107.5507 108.8151 108.5025 109.1494 106.1979 118.8201 109.4008 106.8184 109.4175 106.2316 105.2488 108.6328 96.5653 97.7293 117.1794 117.3864 114.6014 86.3274 112.1781 112.5391 117.3001 116.5633 109.9839 120.839 120.9707 117.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 21 21 26 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 22 22 22 22 22 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 4 5 6 4 5 6 7 7 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 23 26 27 23 26 27 23 26 27 28 29 28 29 28 -11.8516 110.1349 -134.3871 168.9764 -69.0372 46.4408 -7.817 171.2769 171.8595 -66.5373 49.4718 -7.5125 114.0907 -129.9002 61.1747 -177.1252 -63.0351 -60.3163 61.3838 175.4739 -175.8034 -54.1034 59.9868 -25.7949 95.3277 -147.971 -98.1919 28.4143 141.8437 140.8261 -92.5677 20.8616 25.6482 152.2545 -94.3162 58.1815 179.9346 -65.4294 -62.7116 59.0415 173.6775 -178.1978 -56.4447 58.1913 93.2392 -33.349 -146.7869 -33.4811 -160.0693 86.4929 -146.5486 86.8632 -26.5746 -80.048 46.5322 159.678 158.7044 -74.7154 38.4304 43.3893 169.9696 -76.8847 178.5534 60.5093 -64.1546 70.5683 -47.4757 -172.1396 -71.9033 170.0526 45.3887 -91.4951 94.4741 21.6181 -152.4128 155.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 244 A 244 401 255 42 42 603.2228818767 29 29 29 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 -0.0210238585 0.000000 1.494013 0.000000 1.248275 2.560231 0.000000 2.513989 1.530989 3.066178 0.000000 2.127682 1.105347 3.180787 2.171162 0.000000 2.143798 1.103321 3.292610 2.165223 1.758936 0.000000 2.671759 3.774993 1.460244 3.798402 4.371851 4.584941 0.000000 3.122021 2.612775 3.209335 1.542186 2.879279 3.541328 3.441404 0.000000 3.436510 2.134572 4.135537 1.102535 2.474153 2.419816 4.895283 2.162126 0.000000 2.778285 2.155739 3.118728 1.103303 3.073936 2.483032 3.697784 2.174852 1.760768 0.000000 3.379798 4.020738 2.477547 3.605839 4.429724 5.003165 1.538512 2.651211 4.590874 3.705595 0.000000 3.217357 4.237614 2.100172 4.085563 5.022088 4.886963 1.104291 3.899225 5.158296 3.677578 2.173510 0.000000 3.348034 4.617441 2.130256 4.821412 5.093874 5.418015 1.104060 4.395056 5.914925 4.781112 2.167055 1.762389 0.000000 3.539338 3.612287 3.053300 2.656569 4.088542 4.532074 2.608689 1.545043 3.474216 2.723063 1.534778 2.889397 3.534964 0.000000 3.094173 2.680539 3.245425 2.177280 2.549933 3.725138 3.579765 1.104540 2.719194 3.046401 2.753837 4.300267 4.352159 2.176696 0.000000 4.164638 3.424447 4.304280 2.138185 3.572660 4.220953 4.444114 1.101421 2.242946 2.705992 3.467861 4.814383 5.392158 2.134227 1.752256 0.000000 4.419053 5.101776 3.404637 4.579250 5.528465 6.058515 2.146313 3.532573 5.526006 4.559139 1.102868 2.466573 2.441882 2.155500 3.691737 4.168635 0.000000 3.501854 4.102212 2.765661 3.889852 4.235564 5.168754 2.163227 2.801051 4.802795 4.270137 1.103414 3.075749 2.473172 2.164280 2.456239 3.593029 1.764306 0.000000 3.745125 3.825832 3.240160 2.757291 4.537231 4.556997 2.769921 2.177701 3.556366 2.371496 2.168909 2.616235 3.783298 1.104993 3.066616 2.648840 2.584047 3.072138 0.000000 4.600320 4.569870 4.100460 3.480861 4.921552 5.497271 3.481820 2.141662 4.096474 3.592693 2.124933 3.728199 4.265464 1.101958 2.652627 2.226383 2.299547 2.562496 1.753806 0.000000 1.968224 2.751411 2.778443 4.186508 2.965026 2.755430 4.179056 4.981602 4.866004 4.455664 5.143231 4.690704 4.482264 5.493953 4.768767 5.971449 6.126832 5.100855 5.685285 6.541482 0.000000 2.820467 4.005160 3.044108 5.304201 4.224194 4.162824 4.145524 5.850562 6.123461 5.481522 5.329840 4.661868 4.081412 6.046787 5.579696 6.914724 6.161747 5.258558 6.252160 7.071176 1.486943 0.000000 3.892910 4.761487 4.387234 6.205070 4.845560 4.645046 5.580831 6.939973 6.864830 6.420858 6.725875 6.053980 5.545514 7.326861 6.637115 7.951390 7.597849 6.609743 7.515123 8.362867 2.019328 1.464829 0.000000 2.358550 2.846059 3.245615 4.207149 3.289004 2.450248 4.645081 5.272287 4.783890 4.288587 5.662394 4.938472 5.080439 5.817478 5.256338 6.202285 6.638697 5.788399 5.823342 6.897158 1.093860 2.212112 2.391632 0.000000 2.377031 2.723463 3.347200 4.236678 2.515521 2.779589 4.747265 4.971996 4.761227 4.747342 5.458850 5.405269 5.064658 5.722049 4.577462 5.881064 6.496355 5.229107 6.068641 6.700131 1.094128 2.214685 2.407240 1.841230 0.000000 3.008619 4.339683 2.914824 5.455991 4.793429 4.479905 3.804124 5.998744 6.358469 5.422145 5.184578 4.100194 3.692619 5.958939 5.892763 7.083245 5.905427 5.311525 6.006841 6.999088 2.157783 1.100050 2.198628 2.532484 3.117268 0.000000 3.048620 4.282815 3.058571 5.504165 4.329389 4.678093 3.961680 5.773755 6.364758 5.809878 5.003692 4.673576 3.707026 5.902950 5.340652 6.840552 5.785750 4.747068 6.273591 6.844993 2.161136 1.098677 2.189109 3.119313 2.530523 1.800915 0.000000 4.465018 5.262739 4.973929 6.669927 5.484187 4.949887 6.160925 7.560512 7.288191 6.747503 7.402643 6.469391 6.175582 7.926344 7.381369 8.557295 8.256266 7.411562 7.980158 8.997446 2.621839 2.230716 1.091434 2.534364 3.157829 2.554540 3.137332 0.000000 4.510411 5.241134 5.069482 6.734664 5.097558 5.168947 6.262623 7.394299 7.322208 7.096048 7.274873 6.860332 6.176760 7.892894 6.948868 8.369647 8.166454 7.004992 8.200856 8.882886 2.650408 2.232268 1.091602 3.170223 2.591211 3.140052 2.538009 1.870550 0.000000 C11H18 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4917,.3415,-.1394;-.0378,1.7333,-.0186;.0374,-.8115,-.2889;-1.5218,1.827,-.3832;.117,2.0878,1.0169;.5422,2.4213,-.657;-.9058,-1.9211,-.3956;-2.4956,1.002,.4825;-1.8072,2.8898,-.3157;-1.6449,1.5473,-1.4433;-2.2035,-1.631,.3782;-1.1413,-2.0956,-1.4603;-.4676,-2.8641,-.0245;-2.9737,-.3711,-.0401;-2.0776,.8818,1.4978;-3.4013,1.6149,.614;-2.8665,-2.5037,.2547;-1.9701,-1.5717,1.455;-3.0523,-.3374,-1.1418;-4.0062,-.5075,.3201;2.4431,.5443,.018;3.0554,-.8077,.1086;4.346,-.1166,.1594;2.5871,1.0965,-.9152;2.4545,1.1634,.92;2.8453,-1.4192,-.7814;2.7513,-1.3478,1.0157;4.907,.0889,-.754;4.8188,.121,1.1142; 1.8939542 0.5910774 0.4733696 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= 254 254 254 254 254 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -429.375202375000 -429.375202375 1 0.4529 4.240117122890e+02 -2.197690383008e+03 7.411016103262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221088736 LenY= 3221023270 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. 0.4529 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254832. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.20D+02 8.46D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.84D+01 6.98D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 9.05D-01 2.35D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.62D-02 1.95D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.53D-04 9.58D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.30D-06 7.62D-05. 86 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D-08 7.11D-06. 36 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 7.81D-11 6.62D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 4.95D-13 6.46D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 3.57D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 651 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.240 9.917 122.488 5.359 1.940 91.545 188.644 16.591 138.375 7.549 4.322 110.262 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 C C C C H H C C H H C H H C H H H H H H C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 0.16324 -0.05667 -0.13966 0.01219 0.00179 0.00209 0.01827 -0.00019 0.00048 -0.00009 -0.03437 -0.00188 -0.01030 0.00015 -0.00007 -0.00039 -0.00102 0.00036 -0.00004 0.00005 0.01787 -0.01016 0.12162 0.00614 0.00563 0.00245 0.00174 -0.00807 -0.00803 91.75529 -31.85186 -78.50482 6.84927 3.99749 4.67508 10.26987 -0.10654 1.06901 -0.19096 -19.31868 -4.19959 -23.02171 0.08532 -0.15244 -0.88149 -2.27214 0.79982 -0.08268 0.10187 10.04611 -5.70922 68.36170 13.72265 12.57162 5.48603 3.89361 -18.03757 -17.94932 32.74057 -11.36554 -28.01247 2.44399 1.42640 1.66819 3.66455 -0.03802 0.38145 -0.06814 -6.89339 -1.49852 -8.21472 0.03045 -0.05439 -0.31454 -0.81076 0.28540 -0.02950 0.03635 3.58470 -2.03719 24.39315 4.89658 4.48587 1.95755 1.38934 -6.43625 -6.40476 30.60627 -10.62464 -26.18639 2.28467 1.33342 1.55944 3.42566 -0.03554 0.35658 -0.06370 -6.44402 -1.40083 -7.67921 0.02846 -0.05085 -0.29403 -0.75790 0.26679 -0.02758 0.03398 3.35102 -1.90439 22.80301 4.57738 4.19344 1.82994 1.29877 -6.01669 -5.98725 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 0.176033 0.016671 -0.331119 0.008028 0.002882 0.001107 -0.012198 -0.000266 0.000290 0.001115 -0.022651 -0.000947 0.003803 -0.003690 0.000586 -0.000227 -0.002117 -0.000128 -0.002682 -0.001555 -0.301358 -0.006932 -0.049470 0.006144 0.007911 -0.004917 -0.000519 -0.013551 -0.019629 -0.163659 -0.040686 0.128326 -0.006835 -0.000595 -0.001851 0.003475 -0.001010 -0.000661 -0.002530 0.018309 0.000278 -0.008933 0.001497 -0.000455 -0.000290 -0.000351 0.003668 0.001388 0.000559 0.156432 0.022945 0.368350 0.007311 0.005781 0.002138 0.001198 -0.009021 -0.007752 -0.012374 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -429.3752024 0.452935 0. 0.047973 2.747E-9 3.235E-7 0.2600524 0.2724201 -429.1027822 -429.101838 -429.1541574 -1.1724685,1.0208129,0.1516556,-1.2465019,0.1316337,-0.3980912 C01 [X(C11H18)] 0.3263481 0.0787434 -0.0407483 0.2727677 0.2945355 -0.008814 -0.257097 -0.1743225 -0.0518591 0.1012792 -0.0046343 -0.1533682 0.1063607 -0.0651981 0.0085776 0.1161203 0.3334187 -0.0077477 -0.0208086 -0.0264957 0.1785256 0.0469206 -0.3564845 0.0820941 0.4890889 -0.1410377 0.0328876 -0.1640498 -0.0039495 -0.158285 0.1582264 0.0352591 -0.0101797 -0.0305386 0.0358354 0.0103407 0.0322238 0.040242 0.0965186 -0.0005324 -0.0376973 -0.0259611 -0.063614 -0.0196448 0.025925 -0.0254431 0.0878132 -0.1100291 -0.0596301 0.0767978 0.0562781 -0.0000958 -0.0727392 -0.0407919 0.0466906 -0.0963023 0.0178571 -0.059345 0.0169924 -0.0019021 -0.3376205 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