Gaussian 09 GINC-KIMIK2228 EGARCIAP S1 opt EM64L-G09RevD.01 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (6D, 7F) 6-31+G(d,p) UCAM-B3LYP TD-FC 6-31+G(d,p) FOpt #p opt td=(root=1,nstates=15) cam-b3lyp 6-31+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3scf=maxcyc=512 240.21399999999988 0 2 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0014,-.002,-.0939;-.0367,-1.1644,-.9596;-.0255,-.7268,-2.3207;-.1421,-2.535,-.674;-.0814,-1.6435,-3.3634;-.1936,-3.4482,-1.7299;-.198,-2.8858,.3515;-.1575,-3.0113,-3.062;-.0738,-1.3091,-4.3977;-.2701,-4.5105,-1.5153;-.0024,-.0052,1.3611;-.7379,.9512,2.096;.7285,-.966,2.0934;-.7408,.9408,3.4866;-1.3441,1.6786,1.5656;.7257,-.963,3.4849;1.3309,-1.6958,1.5619;-.0063,-.0114,4.2106;-1.3314,1.6798,4.0233;1.3079,-1.7096,4.0199;.036,1.1652,-.953;.1399,2.5343,-.6594;.0286,.7352,-2.3165;.194,3.4534,-1.7101;.1924,2.8793,.3682;.0873,1.6578,-3.3539;.1619,3.0239,-3.0447;.0827,1.3292,-4.3901;.2693,4.5145,-1.4893;.0153,.0075,5.7195;.7721,.7111,6.0917;-.9495,.3248,6.1297;.2564,-.9783,6.1301;.2065,3.755,-3.8471;-.2,-3.7378,-3.8686; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-339505.inp" -scrdir="/scratch/" nprocshared=36 mem=41GB chk=FLUOfl_rad_MeButa.chk #p opt td=(root=1,nstates=15) cam-b3lyp 6-31+g(d,p) scrf=(solvent=meth 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=2203,71=1,72=132,74=-40,124=31/1,2,8,3 4//1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,107=1,108=15/1 9/8=1,15=2,41=15,42=1,70=2/14 10/5=4,31=1/2 6/7=2,8=2,9=2,10=2/1 7/12=6,13=5,14=1,30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=2205,71=1,72=132,74=-40,124=31/1,2,8,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,107=1,108=15/1 9/8=1,15=2,41=15,42=1,49=4,70=2/14 10/5=4,31=1/2 7/12=6,13=5,14=1,30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2/1 99//99 S1 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4498 1.4549 1.4498 1.4297 1.404 1.3895 1.463 1.3969 1.0852 1.4026 1.0871 1.4024 1.0865 1.0864 1.4127 1.412 1.3907 1.0853 1.3915 1.0853 1.4037 1.0876 1.4028 1.0875 1.5091 1.404 1.4297 1.3969 1.0853 1.3895 1.4024 1.0865 1.4026 1.087 1.0864 1.0983 1.0954 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.537 106.9925 126.4705 108.836 131.5347 119.5394 120.805 107.6659 131.5217 119.1548 120.7684 120.0707 118.9666 120.7163 120.3156 120.8882 119.5017 119.6086 120.6167 119.6531 119.7265 121.2714 121.3187 117.4096 121.079 119.362 119.5059 121.074 119.3983 119.49 121.3132 119.3048 119.3796 121.3207 119.2982 119.38 117.8011 120.9723 121.2154 131.5303 108.8385 119.5418 119.1537 120.7693 120.0711 107.6642 131.5242 120.8045 120.888 119.5018 119.6086 118.9668 120.7163 120.3155 120.6163 119.727 119.6532 110.9027 111.4349 111.5203 107.1242 107.3416 108.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 179.8667 3.4236 -0.1611 -176.6042 -140.7359 39.1028 39.2972 -140.8641 -176.6478 -0.1949 3.3244 179.7773 -178.6723 0.4462 -1.7321 177.3863 178.0295 -1.0713 1.8994 -177.2015 0.37 179.9343 -178.508 1.0563 -0.5634 178.4411 178.4253 -2.5703 -0.7584 179.6904 178.3489 -1.2023 0.7994 -179.8946 -178.7667 0.5393 -0.6143 -179.9198 178.9364 -0.3691 179.7155 2.3786 -0.1293 -177.4661 179.8943 2.1401 -0.261 -178.0152 0.5133 -178.918 177.8464 -1.5849 0.2793 -179.3181 178.0315 -1.5659 -0.4893 178.3134 178.9416 -2.2556 0.0964 -178.7033 179.6934 0.8938 -84.061 35.1842 156.3633 94.7007 -146.0541 -24.875 178.0313 -1.0856 1.8904 -177.2265 0.4672 -178.665 177.4156 -1.7166 -0.7619 179.686 178.3612 -1.1909 -178.5346 1.0353 0.3609 179.9309 -0.6042 -179.9161 178.9474 -0.3645 0.7957 -179.8918 -178.776 0.5365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 210 0.10000e-02 0.10000e-05 F 35 1.00e+00 60 F IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 455 RedAO= T EigKep= 1.11D-06 NBF= 455 NBsUse= 448 1.00D-06 EigRej= 9.76D-07 NBFU= 448 Berny optimization. local minimum Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.01132 0.01413 0.01466 0.01647 0.01689 0.01717 0.01767 0.01810 0.01876 0.01958 0.01971 0.01996 0.02056 0.02060 0.02065 0.02070 0.02070 0.02085 0.02089 0.02098 0.02101 0.02102 0.02109 0.02117 0.02137 0.02141 0.02150 0.02203 0.02845 0.07073 0.07162 0.13727 0.14506 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16018 0.16038 0.16118 0.21168 0.22000 0.22000 0.22563 0.22628 0.22850 0.23052 0.24147 0.24471 0.24759 0.24989 0.25000 0.25370 0.25965 0.31435 0.33029 0.33874 0.34195 0.34261 0.34476 0.35091 0.35102 0.35156 0.35214 0.35222 0.35233 0.35252 0.35282 0.35346 0.35363 0.35377 0.35411 0.36598 0.37748 0.38545 0.40728 0.40987 0.41230 0.41364 0.41856 0.43524 0.44272 0.44321 0.45073 0.45101 0.45546 0.45583 0.46029 0.46956 0.46959 0.48942 0.54026 -9.20468329e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.66294 2.77821 2.66287 2.79241 2.67643 2.70379 2.60644 2.59000 2.04889 2.57201 2.05154 2.72886 2.05183 2.04929 2.64857 2.64755 2.62727 2.05149 2.62824 2.05146 2.63968 2.05406 2.63872 2.05392 2.84714 2.67644 2.79234 2.58999 2.04892 2.70378 2.72888 2.05183 2.57202 2.05154 2.04929 2.07048 2.06601 2.06560 2.21511 1.85402 2.21406 1.91401 2.30052 2.06821 2.09728 1.87135 2.31452 2.07900 2.10068 2.10346 2.07939 2.09202 2.11178 2.13948 2.08084 2.06286 2.10276 2.10681 2.07360 2.11654 2.11723 2.04941 2.11507 2.08260 2.08524 2.11505 2.08295 2.08505 2.11662 2.08227 2.08423 2.11665 2.08209 2.08440 2.05351 2.11363 2.11584 2.30039 1.91408 2.06829 2.07898 2.10064 2.10352 1.87132 2.31459 2.09724 2.13945 2.08087 2.06286 2.07939 2.09202 2.11177 2.10278 2.07359 2.10678 1.93578 1.94351 1.94400 1.87407 1.87535 1.88812 -3.14020 0.03445 0.00140 -3.10713 -2.34208 0.79618 0.79950 -2.34542 -3.10826 0.00057 0.03334 -3.14101 -3.13614 -0.00296 -0.02258 3.11059 3.12331 -0.00813 0.01714 -3.11430 0.00949 -3.13514 -3.12119 0.01738 0.00318 3.13527 3.13488 -0.01620 0.00064 -3.13636 3.13206 -0.00493 0.00855 -3.14116 -3.12998 0.00350 -0.01434 3.13521 3.12270 -0.01093 -3.13887 0.02764 0.00592 -3.11075 -3.13541 0.02400 0.00298 -3.12080 -0.00698 -3.13502 3.10965 -0.01838 -0.01112 3.14034 3.11263 -0.01910 -0.00101 3.11904 3.12701 -0.03613 0.00993 -3.11009 -3.14153 0.02163 -1.51426 0.57169 2.68103 1.60502 -2.59221 -0.48287 3.12339 -0.00824 0.01691 -3.11473 -0.00244 -3.13595 3.11136 -0.02215 0.00051 -3.13646 3.13213 -0.00484 -3.12189 0.01679 0.00921 -3.13530 -0.01403 3.13538 3.12298 -0.01079 0.00845 -3.14111 -3.13019 0.00344 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 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0.00005 0.00016 0.00010 0.00021 0.00000 -0.00011 -0.00005 -0.00016 0.00006 0.00007 0.00004 0.00005 -0.00001 0.00008 -0.00012 -0.00003 -0.00004 -0.00013 -0.00005 -0.00014 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00037 -0.00036 -0.00036 -0.00034 -0.00034 -0.00034 -0.00011 -0.00010 -0.00003 -0.00003 -0.00006 0.00003 -0.00012 -0.00003 0.00008 0.00007 0.00008 0.00007 0.00016 0.00025 0.00005 0.00014 -0.00006 -0.00014 -0.00005 -0.00013 0.00000 0.00008 -0.00009 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 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-0.00001 -0.00002 -0.00001 -0.00022 -0.00021 -0.00022 -0.00023 -0.00022 -0.00023 0.00001 0.00004 -0.00001 0.00002 -0.00015 -0.00005 -0.00013 -0.00004 0.00004 0.00006 0.00001 0.00003 0.00018 0.00011 0.00006 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00006 0.00004 0.00002 0.00004 -0.00002 0.00005 -0.00001 -0.00009 0.00003 0.00001 0.00006 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00001 0.00005 0.00000 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00003 -0.00008 0.00011 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00008 0.00011 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00014 -0.00007 0.00010 -0.00003 -0.00006 0.00003 0.00000 0.00022 0.00017 0.00017 0.00012 0.00007 -0.00005 -0.00007 -0.00020 -0.00021 -0.00016 -0.00003 0.00002 0.00011 0.00015 0.00027 0.00031 0.00015 -0.00006 0.00001 -0.00021 0.00009 0.00012 0.00004 0.00007 -0.00005 0.00002 -0.00008 -0.00002 -0.00006 -0.00012 -0.00009 -0.00015 -0.00003 0.00003 0.00001 0.00006 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00059 -0.00057 -0.00058 -0.00058 -0.00056 -0.00057 -0.00010 -0.00007 -0.00005 -0.00001 -0.00021 -0.00002 -0.00025 -0.00007 0.00012 0.00013 0.00009 0.00009 0.00035 0.00036 0.00011 0.00012 -0.00008 -0.00013 -0.00009 -0.00014 -0.00004 0.00002 -0.00005 0.00000 2.66298 2.77819 2.66292 2.79240 2.67634 2.70383 2.60646 2.59006 2.04889 2.57199 2.05153 2.72882 2.05182 2.04930 2.64856 2.64756 2.62729 2.05148 2.62823 2.05145 2.63966 2.05406 2.63873 2.05393 2.84714 2.67634 2.79233 2.59005 2.04891 2.70382 2.72884 2.05182 2.57201 2.05153 2.04929 2.07048 2.06601 2.06560 2.21511 1.85400 2.21408 1.91401 2.30052 2.06822 2.09730 1.87136 2.31449 2.07901 2.10070 2.10343 2.07936 2.09193 2.11188 2.13948 2.08084 2.06285 2.10276 2.10684 2.07355 2.11656 2.11722 2.04940 2.11508 2.08262 2.08522 2.11505 2.08296 2.08504 2.11662 2.08225 2.08423 2.11666 2.08209 2.08440 2.05350 2.11366 2.11582 2.30039 1.91407 2.06829 2.07899 2.10067 2.10348 1.87133 2.31456 2.09726 2.13945 2.08087 2.06286 2.07937 2.09193 2.11188 2.10279 2.07355 2.10682 1.93580 1.94351 1.94399 1.87407 1.87534 1.88812 -3.14023 0.03459 0.00133 -3.10704 -2.34211 0.79613 0.79953 -2.34542 -3.10804 0.00074 0.03351 -3.14089 -3.13607 -0.00302 -0.02266 3.11039 3.12310 -0.00829 0.01711 -3.11428 0.00960 -3.13499 -3.12091 0.01768 0.00333 3.13521 3.13489 -0.01641 0.00073 -3.13623 3.13211 -0.00486 0.00850 -3.14115 -3.13006 0.00348 -0.01440 3.13509 3.12261 -0.01108 -3.13890 0.02766 0.00593 -3.11069 -3.13541 0.02404 0.00295 -3.12079 -0.00697 -3.13501 3.10961 -0.01842 -0.01108 3.14037 3.11263 -0.01910 -0.00102 3.11905 3.12700 -0.03612 0.00992 -3.11012 -3.14155 0.02160 -1.51485 0.57112 2.68045 1.60444 -2.59277 -0.48344 3.12329 -0.00831 0.01686 -3.11474 -0.00265 -3.13597 3.11111 -0.02221 0.00063 -3.13633 3.13221 -0.00475 -3.12154 0.01715 0.00932 -3.13518 -0.01411 3.13524 3.12289 -0.01093 0.00842 -3.14109 -3.13024 0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001042 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.639197e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4092 1.4702 1.4091 1.4777 1.4163 1.4308 1.3793 1.3706 1.0842 1.361 1.0856 1.4441 1.0858 1.0844 1.4016 1.401 1.3903 1.0856 1.3908 1.0856 1.3969 1.087 1.3964 1.0869 1.5066 1.4163 1.4776 1.3706 1.0842 1.4308 1.4441 1.0858 1.3611 1.0856 1.0844 1.0957 1.0933 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.9165 106.2273 126.8563 109.6647 131.8103 118.4999 120.1654 107.2204 132.612 119.1181 120.3601 120.5192 119.1403 119.8637 120.9958 122.5831 119.2234 118.193 120.479 120.7111 118.8083 121.2689 121.3083 117.4225 121.1848 119.3244 119.4755 121.1834 119.3444 119.4644 121.2731 119.3051 119.4173 121.2749 119.2951 119.4276 117.6575 121.1019 121.2289 131.8025 109.6687 118.5042 119.1169 120.358 120.5226 107.2186 132.6162 120.163 122.5812 119.2249 118.1934 119.1405 119.8636 120.9957 120.4805 118.8081 120.7098 110.9118 111.3549 111.3828 107.3764 107.4498 108.1815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 -179.9202 1.9738 0.0803 -178.0256 -134.1913 45.6179 45.808 -134.3827 -178.0904 0.0327 1.9102 -179.9668 -179.6877 -0.1698 -1.294 178.2239 178.9525 -0.4659 0.9821 -178.4364 0.5435 -179.6301 -178.8308 0.9956 0.182 179.6379 179.6157 -0.9284 0.0366 -179.6999 179.4541 -0.2824 0.4897 -179.9753 -179.3347 0.2003 -0.8217 179.6345 178.9174 -0.6264 -179.8443 1.5834 0.3394 -178.2329 -179.6458 1.3753 0.1705 -178.8084 -0.4002 -179.6231 178.17 -1.0529 -0.637 179.9281 178.3407 -1.0942 -0.0578 178.708 179.1643 -2.0699 0.5692 -178.1949 -179.9966 1.2393 -86.7607 32.7555 153.6119 91.9608 -148.5229 -27.6665 178.9573 -0.472 0.9687 -178.4607 -0.1398 -179.6767 178.268 -1.2688 0.0292 -179.7058 179.4576 -0.2774 -178.8709 0.9618 0.5279 -179.6393 -0.8041 179.6439 178.9335 -0.6185 0.4844 -179.9722 -179.3465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0213440446 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 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4.88496 4.98505 4.99072 0.0349 0.0459 1.5262 1.5273 -123.8252 -105.7693 -95.6261 -2.7860 0.1692 0.2494 -15.4183 2.6376 12.7808 -2.7860 0.1692 0.2494 -0.3534 -0.4150 23.3702 0.4840 0.5765 17.6437 1.0589 1.3017 -9.1758 -13.2510 -272.9187 -2442.8911 -4997.3520 -15.9478 -1.9822 14.4178 -2.5882 4.5659 6.6701 -540.9419 -1034.5312 -1288.5900 3.4185 2.6911 -29.7782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 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0.000000 1.409165 0.000000 2.360239 1.477679 0.000000 2.579292 1.416306 2.487307 0.000000 3.702368 2.521009 1.430786 2.872594 0.000000 3.766735 2.402823 2.790248 1.370571 2.435477 0.000000 2.906032 2.175718 3.480834 1.084227 3.956395 2.136184 0.000000 4.224967 2.837491 2.407517 2.468888 1.361048 1.444051 3.451007 0.000000 4.544873 3.505609 2.184636 3.958212 1.085628 3.430321 5.041982 2.133750 0.000000 4.684004 3.388378 3.875401 2.123783 3.397767 1.085781 2.451309 2.178465 4.302612 0.000000 1.470163 2.576017 3.790809 3.238865 5.060102 4.593028 3.044785 5.368167 5.966273 5.313233 0.000000 2.502963 3.721887 4.786597 4.422825 6.106114 5.757527 4.170764 6.497282 6.946122 6.457574 1.401565 0.000000 2.502979 3.175734 4.539268 3.357720 5.635877 4.683317 2.831568 5.686066 6.617952 5.199577 1.401025 2.394984 0.000000 3.782007 4.924097 6.101551 5.402774 7.384656 6.758897 4.916965 7.654149 8.268890 7.324784 2.432127 1.390290 2.767238 0.000000 2.714281 3.936496 4.742674 4.819454 6.080676 6.068220 4.750502 6.626483 6.813738 6.849526 2.152504 1.085600 3.382890 2.144001 0.000000 3.782386 4.524832 5.909475 4.570022 7.000302 5.868804 3.844056 6.977382 7.994978 6.241322 2.432088 2.767178 1.390806 2.389941 3.852394 0.000000 2.714844 2.972529 4.291585 2.928558 5.216730 4.122480 2.447579 5.141653 6.209649 4.581585 2.152221 3.383187 1.085586 3.852580 4.286920 2.144334 0.000000 4.311336 5.279250 6.604866 5.491153 7.800246 6.833049 4.807520 7.890320 8.758859 7.254743 2.841173 2.429079 2.429107 1.396861 3.405067 1.396353 3.404945 0.000000 4.645217 5.822497 6.915001 6.349875 8.216208 7.686083 5.885669 8.539956 9.057196 8.256698 3.408997 2.143296 3.854102 1.086960 2.456548 3.379154 4.939501 2.150398 0.000000 4.645509 5.211386 6.609958 5.048036 7.591039 6.244514 4.224763 7.432143 8.606298 6.474089 3.408749 3.853998 2.143595 3.379277 4.939221 1.086890 2.456680 2.149994 4.283681 0.000000 1.409129 2.254149 2.300528 3.653311 3.719076 4.595551 4.203511 4.636156 4.276910 5.623750 2.575309 3.175270 3.722153 4.524293 2.973267 4.924841 3.939111 5.278492 5.212198 5.824574 0.000000 2.579183 3.653308 3.622945 5.031563 4.993919 6.011274 5.482304 6.008514 5.391266 7.034560 3.237468 3.356871 4.423013 4.569418 2.931520 5.403565 4.823343 5.489369 5.050589 6.353440 1.416309 0.000000 2.360238 2.300584 1.379270 3.622947 2.573265 4.144265 4.475603 3.744513 2.906151 5.229242 3.790518 4.538717 4.787056 5.908708 4.290916 6.102410 4.744890 6.604492 6.609696 6.916685 1.477644 2.487334 0.000000 3.766647 4.595590 4.144309 6.011297 5.339705 6.808440 6.606229 6.533703 5.467854 7.876307 4.591696 4.682329 5.757847 5.868041 4.125035 6.759841 6.072594 6.831095 6.247080 7.690228 2.402805 1.370565 2.790297 0.000000 2.905845 4.203433 4.475563 5.482243 5.889601 6.606162 5.739893 6.792481 6.379950 7.570642 3.042985 2.830587 4.170737 3.843556 2.452397 4.917584 4.754531 4.805107 4.228708 5.889664 2.175710 1.084240 3.480848 2.136226 0.000000 3.702332 3.719138 2.573302 4.993926 3.316759 5.339672 5.889634 4.651110 3.164115 6.417835 5.059529 5.635132 6.106596 6.999426 5.216662 7.385621 6.083691 7.799428 7.591326 8.218764 2.520945 2.872595 1.430781 2.435511 3.956413 0.000000 4.224887 4.636195 3.744544 6.008514 4.651119 6.533671 6.792513 5.963844 4.520520 7.619133 5.367165 5.685149 6.497689 6.976508 5.142864 7.655137 6.630400 7.888835 7.433603 8.543544 2.837423 2.468869 2.407523 1.444061 3.451032 1.361057 0.000000 4.544867 4.277000 2.906216 5.391294 3.164141 5.467840 6.379990 4.520529 2.663205 6.504870 5.965899 6.617241 6.946678 7.994054 6.209034 8.269900 6.816432 8.758287 8.606077 9.059470 3.505551 3.958213 2.184630 3.430350 5.042001 1.085627 2.133756 0.000000 4.683914 5.623793 5.229292 7.034592 6.417878 7.876320 7.570722 7.619177 6.504893 8.938590 5.311721 5.198505 6.457887 6.240595 4.584975 7.325772 6.854402 7.252333 6.477617 8.261599 3.388375 2.123794 3.875451 1.085781 2.451390 3.397800 2.178478 4.302638 0.000000 5.817709 6.762711 8.106640 6.874172 9.282193 8.184256 6.094806 9.310514 10.253515 8.505567 4.347573 3.812247 3.813317 2.528928 4.672276 2.530069 4.673227 1.506644 2.730965 2.733046 6.753594 6.853747 8.101990 8.161031 6.068268 9.272327 9.292719 10.246382 8.476135 0.000000 6.277025 7.324165 8.601872 7.559190 9.833907 8.889204 6.845490 9.952749 10.767158 9.268530 4.834495 4.286031 4.310572 3.033210 5.102633 3.070826 5.129098 2.156117 3.131383 3.192187 7.075232 7.002637 8.473649 8.249485 6.127987 9.561133 9.460599 10.568871 8.453555 1.095651 0.000000 6.306071 7.270151 8.590542 7.396226 9.773637 8.698445 6.623019 9.815890 10.733695 9.014978 4.860152 4.072244 4.553655 2.704904 4.759169 3.383245 5.488876 2.159834 2.509190 3.703272 7.191205 7.231321 8.549471 8.508510 6.418583 9.688291 9.665425 10.670310 8.777650 1.093287 1.763860 0.000000 6.306688 7.084888 8.495569 6.989258 9.572194 8.230314 6.102576 9.453469 10.586478 8.420690 4.860575 4.563459 4.062310 3.398142 5.499352 2.687237 4.748093 2.160014 3.725328 2.477471 7.375279 7.626881 8.645568 8.963816 6.916597 9.889222 10.022018 10.818331 9.350957 1.093068 1.764515 1.770831 0.000000 5.309258 5.676381 4.678909 7.025633 5.415750 7.460966 7.843718 6.764532 5.101805 8.541981 6.436631 6.694861 7.565251 7.958112 6.095881 8.705219 7.688821 8.903629 8.352414 9.591531 3.920503 3.427339 3.403194 2.184159 4.315032 2.129793 1.084437 2.473940 2.479634 10.281013 10.404460 10.633377 11.039452 0.000000 5.309339 3.920569 3.403199 3.427354 2.129799 2.184153 4.314990 1.084438 2.473955 2.479621 6.437677 7.564819 6.695828 8.704174 7.684646 7.959021 6.094526 8.905276 9.587565 8.350735 5.676341 7.025637 4.678879 7.461005 7.843694 5.415746 6.764540 5.101819 8.542034 10.301166 10.964749 10.804957 10.391748 7.475538 0.000000 0.5432490 0.2477734 0.1754705 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 445 445 450 450 450 MxSgAt= 35 MxSgA2= 35. 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. NBasis= 455 RedAO= T EigKep= 1.04D-06 NBF= 455 NBsUse= 449 1.00D-06 EigRej= 8.10D-07 NBFU= 449 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 445 446 450 450 450 MxSgAt= 35 MxSgA2= 35. 1 0.7999 1 2.268-?Sym 2.0428 606.93 0.0014 1.036 -770.705671352 2 2.483-?Sym 2.9516 420.06 0.0762 1.292 3 2.232-?Sym 3.1411 394.72 0.0708 0.996 4 2.291-?Sym 3.2976 375.98 0.0309 1.062 5 3.224-?Sym 3.4552 358.83 0.0206 2.348 6 2.731-?Sym 3.6927 335.75 0.2745 1.615 7 2.292-?Sym 3.7576 329.96 0.0027 1.063 8 2.759-?Sym 3.8856 319.09 0.0894 1.654 9 2.262-?Sym 4.0357 307.22 0.1655 1.029 10 2.593-?Sym 4.1075 301.85 0.1303 1.431 11 2.503-?Sym 4.1716 297.21 0.0575 1.316 12 3.044-?Sym 4.3499 285.03 0.0507 2.066 13 3.369-?Sym 4.5460 272.73 0.0000 2.588 14 2.768-?Sym 4.5623 271.76 0.0520 1.665 15 2.379-?Sym 4.8182 257.33 1.0286 1.165 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925638 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.51D-03 Max=6.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=8.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.00D-04 Max=3.78D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.87D-04 Max=2.45D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.47D-04 Max=1.08D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.39D-05 Max=6.65D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.95D-05 Max=1.74D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.43D-05 Max=1.32D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-05 Max=9.87D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.41D-06 Max=3.06D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.58D-06 Max=2.04D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.97D-06 Max=9.83D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.13D-06 Max=5.44D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.12D-07 Max=2.78D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.55D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.05D-07 Max=4.93D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.80D-08 Max=2.14D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.52D-08 Max=2.49D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.20D-09 Max=6.00D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.74D-09 Max=2.70D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.45D-09 Max=8.32D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=4.45D-10 Max=3.05D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=2.56D-10 Max=1.17D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.17D-10 Max=5.70D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.30D-11 Max=3.04D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=3.96D-11 Max=2.40D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=2.38D-11 Max=8.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 1 1 0.00718 0.01785 -0.00106 -0.01204 0.00211 0.01944 0.00046 -0.00426 -0.00074 -0.00318 -0.00741 0.00469 0.00476 -0.00244 -0.00038 -0.00245 -0.00039 0.00354 0.00028 0.00028 0.01783 -0.01204 -0.00106 0.01943 0.00046 0.00210 -0.00425 -0.00074 -0.00318 -0.00087 0.00082 0.00027 0.00017 -0.00014 -0.00013 8.07288 20.06160 -1.19364 -13.53256 2.37382 21.85373 2.07408 -4.78798 -3.32765 -14.20732 -8.33290 5.27331 5.35262 -2.74423 -1.70761 -2.75333 -1.74179 3.98344 1.23355 1.23098 20.04852 -13.53004 -1.18682 21.83919 2.07323 2.36631 -4.77923 -3.32395 -14.19881 -0.98317 3.64585 1.19927 0.74798 -0.60584 -0.60282 2.88060 7.15848 -0.42592 -4.82875 0.84704 7.79795 0.74008 -1.70847 -1.18739 -5.06953 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-0.0422 0.0156 0.0266 -5.658 2.092 3.567 -2.019 0.746 1.273 -1.887 0.698 1.19 22 C 13 0.0196 0.9814 0.1908 -0.0079 -0.1907 0.9816 0.9998 -0.0207 0.004 -0.0311 -0.0245 0.0556 -4.172 -3.291 7.464 -1.489 -1.174 2.663 -1.392 -1.098 2.49 23 C 13 0.004 -0.0613 0.9981 0.0721 0.9955 0.0608 0.9974 -0.0717 -0.0084 -0.1114 -0.1043 0.2158 -14.95 -14.002 28.952 -5.334 -4.996 10.331 -4.987 -4.671 9.657 24 C 13 0.9947 -0.076 -0.0694 0.0433 -0.3034 0.9519 0.0934 0.9498 0.2985 -0.0047 0.0 0.0047 -2.514 0.014 2.5 -0.897 0.005 0.892 -0.839 0.005 0.834 25 H 1 0.0653 0.9794 0.1911 -0.0328 -0.1893 0.9814 0.9973 -0.0704 0.0198 -0.0226 -0.0143 0.0369 -3.031 -1.915 4.946 -1.082 -0.683 1.765 -1.011 -0.639 1.65 26 C 13 0.0795 0.9847 -0.155 -0.1183 0.1637 0.9794 0.9898 -0.0596 0.1296 -0.007 -0.0024 0.0094 -0.939 -0.323 1.263 -0.335 -0.115 0.451 -0.313 -0.108 0.421 27 C 13 0.0274 0.9994 0.0227 0.9996 -0.0274 -0.0016 0.001 -0.0227 0.9997 -0.0038 -0.0027 0.0065 -2.022 -1.458 3.481 -0.722 -0.52 1.242 -0.675 -0.486 1.161 28 H 1 -0.011 -0.2486 0.9685 0.9971 -0.0762 -0.0082 0.0758 0.9656 0.2487 -0.0152 -0.0019 0.0171 -8.118 -0.991 9.11 -2.897 -0.354 3.251 -2.708 -0.331 3.039 29 H 1 0.742 -0.6704 -0.0063 0.6702 0.742 -0.0142 0.0142 0.0063 0.9999 -7.0E-4 -2.0E-4 9.0E-4 -0.095 -0.03 0.125 -0.034 -0.011 0.045 -0.032 -0.01 0.042 30 C 13 0.7309 -0.6823 -0.0161 0.6584 0.711 -0.2469 0.1799 0.1698 0.9689 -6.0E-4 -4.0E-4 9.0E-4 -0.298 -0.205 0.502 -0.106 -0.073 0.179 -0.099 -0.068 0.168 31 H 1 0.9701 0.0689 0.2327 -0.0372 0.9898 -0.1378 -0.2398 0.125 0.9627 -5.0E-4 -4.0E-4 9.0E-4 -0.253 -0.231 0.484 -0.09 -0.082 0.173 -0.084 -0.077 0.161 32 H 1 0.9944 0.0052 -0.1053 0.0225 0.9654 0.2598 0.103 -0.2607 0.9599 -5.0E-4 -4.0E-4 9.0E-4 -0.246 -0.233 0.478 -0.088 -0.083 0.171 -0.082 -0.078 0.16 33 H 1 0.0413 0.9601 0.2765 0.999 -0.0449 0.0066 -0.0187 -0.2759 0.961 -0.0036 -0.0032 0.0068 -1.905 -1.713 3.618 -0.68 -0.611 1.291 -0.635 -0.572 1.207 34 H 1 1.34456377e-02 1.97122029e-02 -6.50127497e-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 30 31 32 33 34 35 6 6 6 6 6 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 6 1 1 6 1 1 1 1 1 0.000002741 0.000086979 -0.020613243 -0.001598205 0.025914183 0.039000581 0.002883098 0.059070369 -0.014837137 -0.000631774 -0.017886631 -0.006366970 -0.001745204 -0.034386374 -0.012408145 0.000194296 0.009082329 0.032698038 0.000354198 0.000523738 -0.001480653 0.001912046 0.026880625 -0.031231953 0.000086737 -0.000836758 0.001038871 -0.000241532 0.000986392 0.000159737 0.000121323 -0.000112734 0.009261369 0.003071122 -0.006981871 -0.000567564 -0.003146901 0.007077748 -0.000693260 0.003808119 -0.003580738 0.001195979 0.000176626 -0.000359440 0.000284608 -0.003776271 0.003629536 0.001317281 -0.000176419 0.000362360 0.000281768 -0.000188504 -0.000261471 -0.003166731 0.000336192 -0.000274298 0.000002779 -0.000384084 0.000242756 -0.000026429 0.001499243 -0.026167540 0.038876991 0.000631840 0.017941741 -0.006261641 -0.002842290 -0.058989183 -0.015193596 -0.000285524 -0.009262807 0.032652879 -0.000343652 -0.000517817 -0.001485227 0.001765710 0.034441862 -0.012206258 -0.001808637 -0.026700896 -0.031380068 -0.000090453 0.000829418 0.001042847 0.000240336 -0.000987262 0.000154196 0.000802426 0.000959098 0.000050180 -0.000990910 -0.001000514 -0.000491928 0.000911492 -0.000689957 -0.000555104 -0.000545986 0.000972072 -0.000580796 -0.000105726 -0.001120479 0.000761338 0.000104528 0.001115566 0.000767263 0.059070369 0.014361541 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7944 1 2.175-?Sym 1.3653 908.10 0.0001 0.932 -770.719809843 2 2.400-?Sym 2.9322 422.83 0.1270 1.190 3 2.126-?Sym 2.9766 416.54 0.1029 0.880 4 3.343-?Sym 3.2181 385.28 0.0004 2.544 5 2.271-?Sym 3.3355 371.72 0.0541 1.040 6 2.954-?Sym 3.6584 338.90 0.0923 1.931 7 2.230-?Sym 3.6892 336.07 0.0031 0.993 8 2.641-?Sym 3.7198 333.31 0.0623 1.493 9 2.234-?Sym 4.0036 309.68 0.1893 0.998 10 2.591-?Sym 4.1317 300.08 0.0154 1.429 11 2.582-?Sym 4.3008 288.28 0.0058 1.417 12 3.028-?Sym 4.3574 284.54 0.0778 2.043 13 2.422-?Sym 4.4193 280.55 0.7387 1.217 14 3.342-?Sym 4.5309 273.64 0.0352 2.543 15 2.938-?Sym 4.7639 260.26 0.4134 1.908 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925638 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.37D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.94D-04 Max=3.55D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.11D-04 Max=2.51D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.56D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.51D-05 Max=5.67D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.07D-05 Max=2.26D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.30D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.01D-06 Max=3.68D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.10D-06 Max=2.60D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.42D-06 Max=1.27D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-06 Max=7.26D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.29D-07 Max=3.15D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.17D-07 Max=1.35D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.23D-07 Max=6.08D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.10D-08 Max=1.79D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.83D-08 Max=2.77D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=9.10D-09 Max=7.57D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.22D-09 Max=3.66D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.78D-09 Max=9.88D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=7.27D-10 Max=6.63D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.96D-10 Max=4.07D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.65D-10 Max=1.98D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.05D-10 Max=7.43D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.26D-11 Max=3.27D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=2.86D-11 Max=9.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7911 1 2.143-?Sym 1.1260 1101.07 0.0000 0.898 -770.721731810 2 2.118-?Sym 2.8971 427.96 0.1073 0.872 3 2.354-?Sym 2.9009 427.40 0.1456 1.135 4 3.359-?Sym 3.1551 392.97 0.0034 2.570 5 2.278-?Sym 3.3527 369.80 0.0520 1.048 6 2.789-?Sym 3.6007 344.33 0.0402 1.695 7 2.203-?Sym 3.6581 338.93 0.0032 0.964 8 2.830-?Sym 3.6807 336.85 0.0633 1.752 9 2.342-?Sym 3.9682 312.45 0.1248 1.121 10 2.529-?Sym 4.1322 300.04 0.0055 1.349 11 2.556-?Sym 4.3491 285.08 0.3233 1.384 12 3.043-?Sym 4.3748 283.41 0.1122 2.065 13 2.654-?Sym 4.3816 282.97 0.4612 1.511 14 3.201-?Sym 4.5165 274.51 0.0943 2.312 15 2.289-?Sym 4.7663 260.13 0.0597 1.060 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.83D-04 Max=3.26D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.14D-04 Max=2.65D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.52D-05 Max=5.44D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.10D-05 Max=2.38D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.17D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-05 Max=9.31D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.71D-06 Max=3.88D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.02D-06 Max=2.74D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.45D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.75D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.61D-07 Max=3.19D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.29D-07 Max=1.39D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.31D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.98D-08 Max=1.81D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.77D-08 Max=2.58D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=9.07D-09 Max=7.61D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.30D-09 Max=3.46D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.30D-09 Max=2.44D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.09D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.77D-10 Max=3.76D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.14D-10 Max=1.81D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.17D-10 Max=8.35D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.96D-11 Max=3.44D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.16D-11 Max=9.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7908 1 2.141-?Sym 1.1071 1119.95 0.0000 0.896 -770.721851858 2 2.116-?Sym 2.8969 427.99 0.1068 0.869 3 2.361-?Sym 2.9094 426.15 0.1441 1.143 4 3.359-?Sym 3.1503 393.56 0.0039 2.570 5 2.278-?Sym 3.3545 369.60 0.0491 1.047 6 2.781-?Sym 3.5860 345.75 0.0370 1.683 7 2.347-?Sym 3.6686 337.96 0.0146 1.127 8 2.728-?Sym 3.6736 337.50 0.0465 1.610 9 2.359-?Sym 3.9549 313.49 0.1094 1.141 10 2.520-?Sym 4.1312 300.12 0.0095 1.338 11 2.531-?Sym 4.3507 284.98 0.5242 1.352 12 3.053-?Sym 4.3796 283.09 0.0954 2.081 13 2.728-?Sym 4.3870 282.62 0.2682 1.610 14 3.176-?Sym 4.5159 274.55 0.1038 2.273 15 2.254-?Sym 4.7452 261.28 0.0528 1.020 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.84D-04 Max=3.13D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.67D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.57D-05 Max=5.49D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.12D-05 Max=2.42D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.15D-05 Max=1.38D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=9.02D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.56D-06 Max=3.80D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.91D-06 Max=2.68D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.11D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.65D-07 Max=3.18D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.32D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-07 Max=6.56D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.94D-08 Max=1.87D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.76D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=9.07D-09 Max=7.75D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.30D-09 Max=3.62D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.24D-09 Max=2.31D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.07D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.79D-10 Max=4.10D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.20D-10 Max=1.81D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.19D-10 Max=8.16D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=7.04D-11 Max=3.46D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.14D-11 Max=9.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7905 1 2.141-?Sym 1.1022 1124.89 0.0000 0.896 -770.721866721 2 2.116-?Sym 2.8956 428.18 0.1069 0.869 3 2.363-?Sym 2.9146 425.40 0.1427 1.145 4 3.358-?Sym 3.1498 393.62 0.0042 2.570 5 2.278-?Sym 3.3539 369.67 0.0477 1.047 6 2.780-?Sym 3.5858 345.77 0.0369 1.681 7 2.825-?Sym 3.6691 337.92 0.0537 1.745 8 2.233-?Sym 3.6786 337.04 0.0052 0.996 9 2.363-?Sym 3.9505 313.85 0.1016 1.146 10 2.519-?Sym 4.1311 300.12 0.0111 1.337 11 2.529-?Sym 4.3502 285.01 0.5732 1.349 12 3.038-?Sym 4.3831 282.87 0.0969 2.058 13 2.765-?Sym 4.3895 282.46 0.2133 1.661 14 3.172-?Sym 4.5182 274.41 0.1053 2.265 15 2.234-?Sym 4.7414 261.49 0.0493 0.998 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-04 Max=3.08D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.69D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=5.49D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-05 Max=2.43D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=8.98D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.54D-06 Max=3.81D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.90D-06 Max=2.67D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.63D-07 Max=3.16D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.60D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.90D-08 Max=1.87D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.95D-09 Max=7.85D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.16D-09 Max=3.77D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.06D-09 Max=1.84D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.67D-10 Max=1.06D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.48D-10 Max=4.78D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.15D-10 Max=1.71D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.19D-10 Max=8.08D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=7.13D-11 Max=3.47D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.21D-11 Max=9.17D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7904 1 2.141-?Sym 1.1059 1121.14 0.0000 0.896 -770.721867924 2 2.116-?Sym 2.8969 427.99 0.1070 0.869 3 2.364-?Sym 2.9173 425.00 0.1420 1.147 4 3.358-?Sym 3.1521 393.33 0.0042 2.570 5 2.278-?Sym 3.3543 369.62 0.0472 1.048 6 2.782-?Sym 3.5872 345.63 0.0373 1.685 7 2.837-?Sym 3.6689 337.93 0.0544 1.762 8 2.214-?Sym 3.6822 336.71 0.0039 0.976 9 2.362-?Sym 3.9498 313.90 0.1000 1.145 10 2.522-?Sym 4.1319 300.06 0.0102 1.341 11 2.528-?Sym 4.3511 284.95 0.5693 1.348 12 3.033-?Sym 4.3844 282.78 0.1001 2.049 13 2.770-?Sym 4.3905 282.39 0.2135 1.668 14 3.174-?Sym 4.5191 274.36 0.1045 2.268 15 2.238-?Sym 4.7453 261.28 0.0510 1.003 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-04 Max=3.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.71D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=5.50D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-05 Max=2.43D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-05 Max=1.36D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=9.02D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.55D-06 Max=3.81D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.90D-06 Max=2.67D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-07 Max=3.15D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.60D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.89D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.97D-09 Max=7.83D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.18D-09 Max=3.70D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.12D-09 Max=2.02D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.00D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.58D-10 Max=4.50D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.17D-10 Max=1.76D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.19D-10 Max=8.09D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=7.08D-11 Max=3.46D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.19D-11 Max=9.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7905 1 2.141-?Sym 1.1069 1120.10 0.0000 0.896 -770.721868161 2 2.116-?Sym 2.8973 427.94 0.1070 0.869 3 2.364-?Sym 2.9174 424.99 0.1420 1.147 4 3.358-?Sym 3.1529 393.24 0.0041 2.570 5 2.278-?Sym 3.3543 369.63 0.0472 1.048 6 2.783-?Sym 3.5876 345.59 0.0373 1.686 7 2.836-?Sym 3.6692 337.90 0.0545 1.761 8 2.214-?Sym 3.6823 336.70 0.0039 0.976 9 2.362-?Sym 3.9502 313.87 0.1004 1.145 10 2.523-?Sym 4.1319 300.06 0.0098 1.342 11 2.529-?Sym 4.3512 284.94 0.5628 1.349 12 3.026-?Sym 4.3844 282.79 0.1051 2.039 13 2.774-?Sym 4.3902 282.41 0.2156 1.673 14 3.175-?Sym 4.5191 274.35 0.1039 2.270 15 2.239-?Sym 4.7468 261.20 0.0513 1.003 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-04 Max=3.08D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.70D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=5.51D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-05 Max=2.43D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=9.03D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.56D-06 Max=3.81D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.90D-06 Max=2.67D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-07 Max=3.15D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.60D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.89D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.95D-09 Max=7.84D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.16D-09 Max=3.74D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.07D-09 Max=1.89D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.75D-10 Max=1.07D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.47D-10 Max=4.66D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.15D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.18D-10 Max=8.05D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=7.04D-11 Max=3.44D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.21D-11 Max=9.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7905 1 2.141-?Sym 1.1068 1120.22 0.0000 0.896 -770.721868300 2 2.116-?Sym 2.8970 427.98 0.1070 0.869 3 2.364-?Sym 2.9173 425.00 0.1420 1.147 4 3.358-?Sym 3.1531 393.22 0.0041 2.570 5 2.279-?Sym 3.3543 369.62 0.0472 1.048 6 2.783-?Sym 3.5877 345.58 0.0374 1.686 7 2.837-?Sym 3.6692 337.91 0.0544 1.762 8 2.214-?Sym 3.6823 336.70 0.0039 0.975 9 2.362-?Sym 3.9501 313.88 0.1004 1.144 10 2.524-?Sym 4.1318 300.07 0.0097 1.342 11 2.528-?Sym 4.3513 284.94 0.5631 1.348 12 3.028-?Sym 4.3844 282.78 0.1034 2.043 13 2.771-?Sym 4.3902 282.41 0.2170 1.670 14 3.175-?Sym 4.5192 274.35 0.1040 2.270 15 2.239-?Sym 4.7468 261.19 0.0513 1.003 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-04 Max=3.08D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.70D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=5.51D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-05 Max=2.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=9.03D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.56D-06 Max=3.82D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.90D-06 Max=2.68D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-07 Max=3.15D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.60D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.89D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.96D-09 Max=7.83D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.17D-09 Max=3.72D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.09D-09 Max=1.95D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.87D-10 Max=1.07D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.49D-10 Max=4.56D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.15D-10 Max=1.74D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.18D-10 Max=8.04D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.99D-11 Max=3.40D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.17D-11 Max=9.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7905 1 2.141-?Sym 1.1066 1120.43 0.0000 0.896 -770.721868469 2 2.116-?Sym 2.8966 428.04 0.1070 0.869 3 2.364-?Sym 2.9171 425.03 0.1421 1.147 4 3.358-?Sym 3.1535 393.16 0.0041 2.570 5 2.279-?Sym 3.3546 369.60 0.0471 1.048 6 2.783-?Sym 3.5878 345.58 0.0374 1.687 7 2.838-?Sym 3.6692 337.90 0.0545 1.764 8 2.211-?Sym 3.6823 336.71 0.0037 0.972 9 2.362-?Sym 3.9500 313.88 0.1005 1.144 10 2.524-?Sym 4.1318 300.08 0.0095 1.343 11 2.528-?Sym 4.3514 284.93 0.5631 1.347 12 3.035-?Sym 4.3846 282.77 0.0986 2.052 13 2.764-?Sym 4.3901 282.42 0.2221 1.660 14 3.175-?Sym 4.5193 274.35 0.1041 2.270 15 2.239-?Sym 4.7469 261.19 0.0512 1.003 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-04 Max=3.11D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.70D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=5.51D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-05 Max=2.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=9.03D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.56D-06 Max=3.82D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.91D-06 Max=2.68D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-07 Max=3.14D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.60D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.89D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.96D-09 Max=7.83D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.17D-09 Max=3.71D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.10D-09 Max=1.98D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.86D-10 Max=1.07D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.42D-10 Max=4.45D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.13D-10 Max=1.73D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.16D-10 Max=7.97D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.85D-11 Max=3.28D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.20D-11 Max=9.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7905 1 2.141-?Sym 1.1062 1120.77 0.0000 0.895 -770.721868714 2 2.115-?Sym 2.8963 428.08 0.1071 0.869 3 2.364-?Sym 2.9171 425.02 0.1421 1.147 4 3.358-?Sym 3.1539 393.12 0.0041 2.570 5 2.279-?Sym 3.3548 369.58 0.0470 1.048 6 2.784-?Sym 3.5876 345.59 0.0374 1.687 7 2.841-?Sym 3.6692 337.91 0.0546 1.768 8 2.207-?Sym 3.6824 336.70 0.0034 0.968 9 2.362-?Sym 3.9497 313.90 0.1003 1.145 10 2.525-?Sym 4.1317 300.08 0.0094 1.343 11 2.527-?Sym 4.3515 284.92 0.5647 1.347 12 3.047-?Sym 4.3850 282.75 0.0891 2.072 13 2.750-?Sym 4.3901 282.42 0.2300 1.641 14 3.175-?Sym 4.5193 274.34 0.1043 2.270 15 2.238-?Sym 4.7468 261.20 0.0511 1.002 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-04 Max=3.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.70D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=5.51D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-05 Max=2.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=9.03D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.56D-06 Max=3.82D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.90D-06 Max=2.68D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-07 Max=3.14D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.60D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.89D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=9.00D-09 Max=7.78D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.22D-09 Max=3.60D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.21D-09 Max=2.25D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.03D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.44D-10 Max=3.96D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.11D-10 Max=1.76D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.13D-10 Max=7.88D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.49D-11 Max=3.01D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.16D-11 Max=9.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 0.7905 1 2.141-?Sym 1.1060 1120.97 0.0000 0.895 -770.721869076 2 2.115-?Sym 2.8962 428.09 0.1071 0.869 3 2.364-?Sym 2.9173 425.00 0.1420 1.147 4 3.358-?Sym 3.1538 393.12 0.0041 2.570 5 2.279-?Sym 3.3548 369.57 0.0470 1.048 6 2.784-?Sym 3.5875 345.60 0.0374 1.687 7 2.845-?Sym 3.6692 337.91 0.0549 1.774 8 2.202-?Sym 3.6824 336.69 0.0031 0.962 9 2.362-?Sym 3.9496 313.92 0.1001 1.145 10 2.524-?Sym 4.1317 300.08 0.0094 1.343 11 2.527-?Sym 4.3516 284.92 0.5666 1.346 12 3.067-?Sym 4.3853 282.73 0.0749 2.102 13 2.729-?Sym 4.3898 282.43 0.2423 1.613 14 3.175-?Sym 4.5193 274.34 0.1044 2.270 15 2.238-?Sym 4.7465 261.21 0.0510 1.002 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-04 Max=3.26D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.70D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=5.51D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-05 Max=2.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-05 Max=1.38D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=9.03D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.55D-06 Max=3.82D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.90D-06 Max=2.68D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.13D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-07 Max=3.14D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.61D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.89D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=9.00D-09 Max=7.77D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.22D-09 Max=3.58D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.22D-09 Max=2.29D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.03D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.25D-10 Max=3.75D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.05D-10 Max=1.73D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.06D-10 Max=7.65D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=5.83D-11 Max=2.52D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.20D-11 Max=8.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -770.762513293221 -770.762523444896 -0.000010151674 -770.762523949152 -0.000000504256 -770.762523956501 -0.000000007349 -770.762523962341 -0.000000005840 -770.762523962419 -0.000000000078 -770.762523962575 -0.000000000156 -770.762523962574 0.000000000001 -770.762523962609 -0.000000000035 -770.762523962583 0.000000000026 -770.762523962594 -0.000000000011 -770.762523962641 -0.000000000048 -770.762523962611 0.000000000030 -770.762523963 13 0.7905 7.635996301432e+02 -4.489191089551e+03 1.602361092828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 906485 IEndB= 906485 NGot= 5502926848 MDV= 5502491012 LenX= 5502491012 LenY= 5502283532 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7905 1 2.141-?Sym 1.1063 1120.74 0.0000 0.896 -770.721869250 2 2.116-?Sym 2.8966 428.03 0.1070 0.869 3 2.364-?Sym 2.9174 424.99 0.1420 1.147 4 3.358-?Sym 3.1533 393.19 0.0041 2.570 5 2.279-?Sym 3.3546 369.60 0.0471 1.048 6 2.783-?Sym 3.5875 345.60 0.0373 1.686 7 2.847-?Sym 3.6693 337.90 0.0552 1.776 8 2.200-?Sym 3.6823 336.71 0.0030 0.960 9 2.362-?Sym 3.9498 313.90 0.1001 1.145 10 2.524-?Sym 4.1318 300.07 0.0097 1.342 11 2.527-?Sym 4.3514 284.93 0.5663 1.347 12 3.075-?Sym 4.3853 282.73 0.0691 2.115 13 2.720-?Sym 4.3896 282.45 0.2482 1.600 14 3.175-?Sym 4.5192 274.35 0.1043 2.270 15 2.238-?Sym 4.7464 261.22 0.0511 1.002 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925636 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=9.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.85D-04 Max=3.30D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-04 Max=2.70D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=5.51D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-05 Max=2.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-05 Max=1.38D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=9.03D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.55D-06 Max=3.81D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.90D-06 Max=2.67D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-06 Max=7.67D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-07 Max=3.15D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.60D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.89D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=9.04D-09 Max=7.74D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.27D-09 Max=3.50D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.30D-09 Max=2.46D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.06D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.25D-10 Max=3.46D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.03D-10 Max=1.74D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.04D-10 Max=7.57D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=5.43D-11 Max=2.36D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=3.38D-11 Max=8.06D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. (Enter /mnt/data/applications/G09/g09/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 1 1 -0.00367 0.02710 -0.00383 -0.01744 0.00509 0.02525 0.00106 -0.00808 -0.00112 -0.00390 -0.00345 0.00205 0.00207 -0.00083 -0.00012 -0.00084 -0.00012 0.00134 0.00011 0.00011 0.02709 -0.01743 -0.00382 0.02523 0.00106 0.00508 -0.00807 -0.00112 -0.00390 -0.00032 0.00031 0.00008 0.00008 0.00030 0.00030 -4.12469 30.47080 -4.30884 -19.60642 5.72543 28.38359 4.71996 -9.08554 -5.01417 -17.44872 -3.87978 2.30044 2.32402 -0.93662 -0.51931 -0.94130 -0.52231 1.50445 0.48778 0.48797 30.45326 -19.60025 -4.29766 28.36660 4.71731 5.71378 -9.07445 -5.00858 -17.43976 -0.35825 1.37670 0.37978 0.34419 1.35779 1.36207 -1.47179 10.87274 -1.53750 -6.99606 2.04297 10.12797 1.68420 -3.24195 -1.78918 -6.22614 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Gaussian 09 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 UCAM-B3LYP TD-FC 6-311+G(d,p) SP #p td=(nstates=66) cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0008,-.0017,-.0899;-.0649,-1.1246,-.9388;-.0366,-.6842,-2.349;-.1812,-2.5095,-.6655;-.0978,-1.6481,-3.4046;-.2429,-3.3928,-1.7116;-.2303,-2.8638,.358;-.1932,-2.9691,-3.0912;-.0706,-1.3195,-4.4389;-.337,-4.4544,-1.5041;-.0019,-.0049,1.3803;-.812,.8766,2.1091;.8034,-.8915,2.1071;-.8094,.8743,3.4993;-1.4699,1.5571,1.5773;.7949,-.8972,3.4978;1.4577,-1.5746,1.5743;-.0061,-.0114,4.2215;-1.4545,1.567,4.0338;1.4312,-1.599,4.0307;.0647,1.1258,-.9326;.1794,2.5091,-.6515;.0399,.6929,-2.3452;.2431,3.3982,-1.6926;.2256,2.8579,.3741;.1033,1.6626,-3.3954;.1973,2.9819,-3.0746;.0789,1.3395,-4.4316;.3359,4.4588,-1.4791;.0154,.0088,5.7278;.7475,.7346,6.0988;-.959,.29,6.1361;.2869,-.9683,6.1357;.2464,3.7383,-3.8501;-.2408,-3.7213,-3.8709; nprocshared=36 mem=41GB chk=FLUOfl_rad_MeButa.chk #p td=(nstates=66) cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoat 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-40,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 8/6=1,10=2,108=66/1 9/41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Fluorescence transitions Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 1.00e+00 60 F IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0213591899 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.409165 0.000000 2.360239 1.477679 0.000000 2.579292 1.416306 2.487307 0.000000 3.702368 2.521009 1.430786 2.872594 0.000000 3.766735 2.402823 2.790248 1.370571 2.435477 0.000000 2.906032 2.175718 3.480834 1.084227 3.956395 2.136184 0.000000 4.224967 2.837491 2.407517 2.468888 1.361048 1.444051 3.451007 0.000000 4.544873 3.505609 2.184636 3.958212 1.085628 3.430321 5.041982 2.133750 0.000000 4.684004 3.388378 3.875401 2.123783 3.397767 1.085781 2.451309 2.178465 4.302612 0.000000 1.470163 2.576017 3.790809 3.238865 5.060102 4.593028 3.044785 5.368167 5.966273 5.313233 0.000000 2.502963 3.721887 4.786597 4.422825 6.106114 5.757527 4.170764 6.497282 6.946122 6.457574 1.401565 0.000000 2.502979 3.175734 4.539268 3.357720 5.635877 4.683317 2.831568 5.686066 6.617952 5.199577 1.401025 2.394984 0.000000 3.782007 4.924097 6.101551 5.402774 7.384656 6.758897 4.916965 7.654149 8.268890 7.324784 2.432127 1.390290 2.767238 0.000000 2.714281 3.936496 4.742674 4.819454 6.080676 6.068220 4.750502 6.626483 6.813738 6.849526 2.152504 1.085600 3.382890 2.144001 0.000000 3.782386 4.524832 5.909475 4.570022 7.000302 5.868804 3.844056 6.977382 7.994978 6.241322 2.432088 2.767178 1.390806 2.389941 3.852394 0.000000 2.714844 2.972529 4.291585 2.928558 5.216730 4.122480 2.447579 5.141653 6.209649 4.581585 2.152221 3.383187 1.085586 3.852580 4.286920 2.144334 0.000000 4.311336 5.279250 6.604866 5.491153 7.800246 6.833049 4.807520 7.890320 8.758859 7.254743 2.841173 2.429079 2.429107 1.396861 3.405067 1.396353 3.404945 0.000000 4.645217 5.822497 6.915001 6.349875 8.216208 7.686083 5.885669 8.539956 9.057196 8.256698 3.408997 2.143296 3.854102 1.086960 2.456548 3.379154 4.939501 2.150398 0.000000 4.645509 5.211386 6.609958 5.048036 7.591039 6.244514 4.224763 7.432143 8.606298 6.474089 3.408749 3.853998 2.143595 3.379277 4.939221 1.086890 2.456680 2.149994 4.283681 0.000000 1.409129 2.254149 2.300528 3.653311 3.719076 4.595551 4.203511 4.636156 4.276910 5.623750 2.575309 3.175270 3.722153 4.524293 2.973267 4.924841 3.939111 5.278492 5.212198 5.824574 0.000000 2.579183 3.653308 3.622945 5.031563 4.993919 6.011274 5.482304 6.008514 5.391266 7.034560 3.237468 3.356871 4.423013 4.569418 2.931520 5.403565 4.823343 5.489369 5.050589 6.353440 1.416309 0.000000 2.360238 2.300584 1.379270 3.622947 2.573265 4.144265 4.475603 3.744513 2.906151 5.229242 3.790518 4.538717 4.787056 5.908708 4.290916 6.102410 4.744890 6.604492 6.609696 6.916685 1.477644 2.487334 0.000000 3.766647 4.595590 4.144309 6.011297 5.339705 6.808440 6.606229 6.533703 5.467854 7.876307 4.591696 4.682329 5.757847 5.868041 4.125035 6.759841 6.072594 6.831095 6.247080 7.690228 2.402805 1.370565 2.790297 0.000000 2.905845 4.203433 4.475563 5.482243 5.889601 6.606162 5.739893 6.792481 6.379950 7.570642 3.042985 2.830587 4.170737 3.843556 2.452397 4.917584 4.754531 4.805107 4.228708 5.889664 2.175710 1.084240 3.480848 2.136226 0.000000 3.702332 3.719138 2.573302 4.993926 3.316759 5.339672 5.889634 4.651110 3.164115 6.417835 5.059529 5.635132 6.106596 6.999426 5.216662 7.385621 6.083691 7.799428 7.591326 8.218764 2.520945 2.872595 1.430781 2.435511 3.956413 0.000000 4.224887 4.636195 3.744544 6.008514 4.651119 6.533671 6.792513 5.963844 4.520520 7.619133 5.367165 5.685149 6.497689 6.976508 5.142864 7.655137 6.630400 7.888835 7.433603 8.543544 2.837423 2.468869 2.407523 1.444061 3.451032 1.361057 0.000000 4.544867 4.277000 2.906216 5.391294 3.164141 5.467840 6.379990 4.520529 2.663205 6.504870 5.965899 6.617241 6.946678 7.994054 6.209034 8.269900 6.816432 8.758287 8.606077 9.059470 3.505551 3.958213 2.184630 3.430350 5.042001 1.085627 2.133756 0.000000 4.683914 5.623793 5.229292 7.034592 6.417878 7.876320 7.570722 7.619177 6.504893 8.938590 5.311721 5.198505 6.457887 6.240595 4.584975 7.325772 6.854402 7.252333 6.477617 8.261599 3.388375 2.123794 3.875451 1.085781 2.451390 3.397800 2.178478 4.302638 0.000000 5.817709 6.762711 8.106640 6.874172 9.282193 8.184256 6.094806 9.310514 10.253515 8.505567 4.347573 3.812247 3.813317 2.528928 4.672276 2.530069 4.673227 1.506644 2.730965 2.733046 6.753594 6.853747 8.101990 8.161031 6.068268 9.272327 9.292719 10.246382 8.476135 0.000000 6.277025 7.324165 8.601872 7.559190 9.833907 8.889204 6.845490 9.952749 10.767158 9.268530 4.834495 4.286031 4.310572 3.033210 5.102633 3.070826 5.129098 2.156117 3.131383 3.192187 7.075232 7.002637 8.473649 8.249485 6.127987 9.561133 9.460599 10.568871 8.453555 1.095651 0.000000 6.306071 7.270151 8.590542 7.396226 9.773637 8.698445 6.623019 9.815890 10.733695 9.014978 4.860152 4.072244 4.553655 2.704904 4.759169 3.383245 5.488876 2.159834 2.509190 3.703272 7.191205 7.231321 8.549471 8.508510 6.418583 9.688291 9.665425 10.670310 8.777650 1.093287 1.763860 0.000000 6.306688 7.084888 8.495569 6.989258 9.572194 8.230314 6.102576 9.453469 10.586478 8.420690 4.860575 4.563459 4.062310 3.398142 5.499352 2.687237 4.748093 2.160014 3.725328 2.477471 7.375279 7.626881 8.645568 8.963816 6.916597 9.889222 10.022018 10.818331 9.350957 1.093068 1.764515 1.770831 0.000000 5.309258 5.676381 4.678909 7.025633 5.415750 7.460966 7.843718 6.764532 5.101805 8.541981 6.436631 6.694861 7.565251 7.958112 6.095881 8.705219 7.688821 8.903629 8.352414 9.591531 3.920503 3.427339 3.403194 2.184159 4.315032 2.129793 1.084437 2.473940 2.479634 10.281013 10.404460 10.633377 11.039452 0.000000 5.309339 3.920569 3.403199 3.427354 2.129799 2.184153 4.314990 1.084438 2.473955 2.479621 6.437677 7.564819 6.695828 8.704174 7.684646 7.959021 6.094526 8.905276 9.587565 8.350735 5.676341 7.025637 4.678879 7.461005 7.843694 5.415746 6.764540 5.101819 8.542034 10.301166 10.964749 10.804957 10.391748 7.475538 0.000000 0.5432490 0.2477734 0.1754705 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. NBasis= 530 RedAO= T EigKep= 1.16D-06 NBF= 530 NBsUse= 522 1.00D-06 EigRej= 7.69D-07 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 544 545 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -770.830179493427 -770.900622134569 -0.070442641142 -770.901039340287 -0.000417205718 -770.901058103906 -0.000018763619 -770.901070981268 -0.000012877362 -770.901072340085 -0.000001358817 -770.901072494021 -0.000000153937 -770.901072512529 -0.000000018508 -770.901072519308 -0.000000006779 -770.901072524230 -0.000000004922 -770.901072525929 -0.000000001699 -770.901072526412 -0.000000000482 -770.901072526536 -0.000000000125 -770.901072526645 -0.000000000109 -770.901072526592 0.000000000053 -770.901072526606 -0.000000000015 -770.901072526616 -0.000000000010 -770.901072527 17 0.7900 7.677805788643e+02 -4.494068468338e+03 1.602918974329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1196900 IEndB= 1196900 NGot= 5502926848 MDV= 5502296167 LenX= 5502296167 LenY= 5501993117 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7900 1 2.137-?Sym 1.0963 1130.92 0.0000 0.892 -770.860783928 2 2.119-?Sym 2.9037 426.99 0.0685 0.873 3 2.376-?Sym 2.9252 423.85 0.1078 1.162 4 3.362-?Sym 3.1289 396.26 0.0029 2.576 5 2.261-?Sym 3.3365 371.60 0.0330 1.028 6 2.779-?Sym 3.5829 346.04 0.0233 1.681 7 2.833-?Sym 3.6653 338.27 0.0491 1.756 8 2.247-?Sym 3.6697 337.86 0.0048 1.012 9 2.371-?Sym 3.9495 313.92 0.0857 1.155 10 2.529-?Sym 4.1027 302.20 0.0048 1.348 11 2.707-?Sym 4.3484 285.12 0.0204 1.583 12 3.105-?Sym 4.3692 283.77 0.0411 2.161 13 2.680-?Sym 4.4259 280.13 0.4573 1.546 14 3.176-?Sym 4.5063 275.13 0.0829 2.272 15 2.210-?Sym 4.7410 261.51 0.0389 0.971 16 3.072-?Sym 4.7954 258.55 0.2047 2.110 17 2.938-?Sym 4.8359 256.38 0.0468 1.907 18 2.112-?Sym 4.8718 254.49 0.0021 0.865 19 2.828-?Sym 4.9757 249.18 0.5364 1.749 20 2.851-?Sym 4.9975 248.09 0.0463 1.782 21 2.832-?Sym 5.0900 243.59 0.0021 1.755 22 2.495-?Sym 5.2100 237.98 0.0029 1.307 23 2.708-?Sym 5.2321 236.97 0.1332 1.583 24 3.107-?Sym 5.3728 230.76 0.0094 2.163 25 2.257-?Sym 5.3951 229.81 0.0285 1.024 26 3.045-?Sym 5.4397 227.92 0.0050 2.068 27 2.970-?Sym 5.5154 224.79 0.1124 1.956 28 2.545-?Sym 5.5275 224.30 0.0372 1.369 29 2.181-?Sym 5.6103 221.00 0.0010 0.939 30 2.349-?Sym 5.6109 220.97 0.0009 1.129 31 2.155-?Sym 5.7064 217.27 0.0029 0.911 32 2.197-?Sym 5.7229 216.64 0.0059 0.957 33 2.240-?Sym 5.7264 216.51 0.0055 1.004 34 2.880-?Sym 5.7420 215.92 0.0036 1.823 35 2.720-?Sym 5.7948 213.96 0.0387 1.599 36 2.678-?Sym 5.8277 212.75 0.0086 1.544 37 2.615-?Sym 5.8324 212.58 0.0502 1.459 38 2.167-?Sym 5.9350 208.90 0.0016 0.924 39 3.316-?Sym 6.0012 206.60 0.0013 2.499 40 2.192-?Sym 6.0230 205.85 0.0007 0.952 41 2.233-?Sym 6.0281 205.68 0.0145 0.996 42 2.570-?Sym 6.0631 204.49 0.0004 1.401 43 2.214-?Sym 6.0841 203.78 0.0130 0.975 44 2.160-?Sym 6.0886 203.63 0.0053 0.916 45 2.621-?Sym 6.1390 201.96 0.0000 1.467 46 2.919-?Sym 6.1556 201.42 0.0004 1.880 47 2.193-?Sym 6.1740 200.82 0.0010 0.953 48 2.931-?Sym 6.2037 199.86 0.0008 1.898 49 2.714-?Sym 6.2191 199.36 0.0029 1.591 50 2.330-?Sym 6.2282 199.07 0.0018 1.108 51 2.339-?Sym 6.2382 198.75 0.0081 1.118 52 2.426-?Sym 6.3128 196.40 0.0298 1.222 53 3.245-?Sym 6.3211 196.14 0.0127 2.382 54 3.046-?Sym 6.3571 195.03 0.0377 2.070 55 2.888-?Sym 6.3939 193.91 0.0102 1.835 56 2.600-?Sym 6.4099 193.43 0.0001 1.440 57 2.266-?Sym 6.4584 191.97 0.1309 1.033 58 2.225-?Sym 6.4615 191.88 0.0844 0.988 59 2.206-?Sym 6.4780 191.39 0.0334 0.967 60 2.213-?Sym 6.5065 190.55 0.0455 0.974 61 3.289-?Sym 6.5520 189.23 0.0050 2.455 62 2.382-?Sym 6.6198 187.29 0.0782 1.168 63 2.328-?Sym 6.6334 186.91 0.0512 1.105 64 2.375-?Sym 6.6510 186.41 0.0101 1.161 65 3.043-?Sym 6.6696 185.89 0.0017 2.065 66 2.245-?Sym 6.6756 185.73 0.0238 1.010 PT127073.300S 2024-07-31T20:06:54.000 -10.25774 -10.25772 -10.25722 -10.25721 -10.25684 -10.25684 -10.25594 -10.25594 -10.25501 -10.25498 -10.25181 -10.25176 -10.25024 -10.25023 -10.24181 -0.99126 -0.95617 -0.93084 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1.99484 1.99707 2.00243 2.01880 2.01990 2.02792 2.02925 2.03914 2.04831 2.05112 2.06442 2.07030 2.08199 2.08711 2.09419 2.12042 2.13853 2.15645 2.16756 2.17576 2.17988 2.18906 2.20457 2.21454 2.21817 2.24738 2.27258 2.28850 2.30377 2.32739 2.33645 2.33901 2.39558 2.39734 2.41852 2.44078 2.44763 2.45084 2.48103 2.49122 2.49335 2.50123 2.51099 2.51531 2.52286 2.52785 2.52911 2.55895 2.59295 2.60987 2.62754 2.66483 2.66690 2.68071 2.69524 2.71560 2.72518 2.72631 2.74479 2.75003 2.76427 2.77117 2.77619 2.78619 2.79162 2.80189 2.80841 2.81610 2.82197 2.83512 2.84025 2.84251 2.84615 2.85262 2.86250 2.87243 2.87586 2.89017 2.89949 2.91102 2.91411 2.92778 2.93086 2.93326 2.93573 2.94760 2.95680 2.96783 2.97003 2.99861 3.01683 3.02085 3.02394 3.04268 3.04723 3.08614 3.09631 3.12397 3.15507 3.16687 3.18116 3.18894 3.23927 3.28074 3.28587 3.31167 3.32853 3.34911 3.37203 3.41424 3.43311 3.44470 3.50308 3.52384 3.53839 3.54556 3.58506 3.61309 3.61480 3.65043 3.65182 3.66348 3.69289 3.73332 3.74987 3.78836 3.87297 3.88056 3.89940 4.01595 4.06004 4.09919 4.10223 4.11849 4.15871 4.21006 4.22267 4.27941 4.31943 4.39567 4.55449 4.62164 4.84685 4.85845 4.92246 4.93105 23.54993 23.74483 23.82966 23.88888 23.94752 23.95721 23.97187 23.99770 24.01858 24.04390 24.06860 24.11655 24.16728 24.16998 24.20887 24.21270 24.22250 24.25059 24.26323 24.26458 0.0319 0.0380 1.7434 1.7441 -123.1914 -107.1954 -94.3530 -2.8312 0.1550 0.2014 -14.9448 1.0512 13.8936 -2.8312 0.1550 0.2014 -0.4975 -0.4186 23.3059 0.5586 0.5332 20.2294 0.9394 1.0661 -10.3000 -13.8310 -289.6457 -2384.0669 -5003.1784 -35.3128 -2.6879 6.5706 -2.4488 3.9478 5.6220 -527.0628 -1038.4913 -1278.7688 3.4021 3.2286 -34.9955 GINC-KIMIK2228 EGARCIAP 2024-07-31T00:00:00.000 0 Fluorescence transitions 0 2 Version=EM64L-G09RevD.01 HF=-770.9010725 S2=0.789995 S2-1=0. S2A=0.751476 RMSD=5.811e-09 PG=C01 [X(C20H15)] 0 -0.0007540609 -0.001693865 -0.089857595 0 -0.0648495552 -1.1246436457 -0.9387514055 0 -0.0365978264 -0.6841973126 -2.3489798563 0 -0.1811982578 -2.509454271 -0.6654651395 0 -0.0977844615 -1.6480787386 -3.4046018462 0 -0.2428920911 -3.3928188899 -1.7115652119 0 -0.2302844474 -2.8638121891 0.358042629 0 -0.1932127599 -2.9691003829 -3.0911584707 0 -0.070617881 -1.319450341 -4.4389390724 0 -0.3370445676 -4.4544224725 -1.5040731853 0 -0.001924521 -0.0048692022 1.3803018868 0 -0.8120438453 0.8766149995 2.1090527776 0 0.8034430591 -0.8914759887 2.1070629064 0 -0.8093897795 0.8742941869 3.4993383223 0 -1.4698538604 1.5570716796 1.5772710926 0 0.794863421 -0.8971988411 3.4978311281 0 1.4576841661 -1.5745718288 1.5742917385 0 -0.0061381737 -0.0114490542 4.2214644887 0 -1.454454225 1.5669531743 4.0337505499 0 1.4311541655 -1.598987072 4.0307068916 0 0.0647251727 1.1257695486 -0.9325816673 0 0.1794337747 2.5091487378 -0.6514522611 0 0.0399471502 0.6929421969 -2.3451952556 0 0.2430891843 3.398228387 -1.6925737752 0 0.2255686538 2.8579275792 0.3741217197 0 0.1033183231 1.6625648805 -3.3954101152 0 0.1972579431 2.9819245063 -3.0745656177 0 0.0788537819 1.339546299 -4.4315796372 0 0.3358927387 4.4587660007 -1.479107352 0 0.0153779085 0.0087832622 5.7278191809 0 0.7474886249 0.7346405447 6.0987597373 0 -0.9590108393 0.2900461107 6.1361494165 0 0.2869356626 -0.9683101406 6.1356706834 0 0.2464338376 3.7383306 -3.8500887382 0 -0.2408478349 -3.7212797581 -3.8708785369 Gaussian 09 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 UB3LYP TD-FC 6-311+G(d,p) SP #p td=(root=1,nstates=66) b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0008,-.0017,-.0899;-.0649,-1.1246,-.9388;-.0366,-.6842,-2.349;-.1812,-2.5095,-.6655;-.0978,-1.6481,-3.4046;-.2429,-3.3928,-1.7116;-.2303,-2.8638,.358;-.1932,-2.9691,-3.0912;-.0706,-1.3195,-4.4389;-.337,-4.4544,-1.5041;-.0019,-.0049,1.3803;-.812,.8766,2.1091;.8034,-.8915,2.1071;-.8094,.8743,3.4993;-1.4699,1.5571,1.5773;.7949,-.8972,3.4978;1.4577,-1.5746,1.5743;-.0061,-.0114,4.2215;-1.4545,1.567,4.0338;1.4312,-1.599,4.0307;.0647,1.1258,-.9326;.1794,2.5091,-.6515;.0399,.6929,-2.3452;.2431,3.3982,-1.6926;.2256,2.8579,.3741;.1033,1.6626,-3.3954;.1973,2.9819,-3.0746;.0789,1.3395,-4.4316;.3359,4.4588,-1.4791;.0154,.0088,5.7278;.7475,.7346,6.0988;-.959,.29,6.1361;.2869,-.9683,6.1357;.2464,3.7383,-3.8501;-.2408,-3.7213,-3.8709; nprocshared=36 mem=41GB chk=FLUOfl_rad_MeButa.chk #p td=(root=1,nstates=66) b3lyp 6-311+g(d,p) scrf=(solvent=methylbutan 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-5,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 8/6=1,10=2,107=1,108=66/1 9/8=1,41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Energy of S1 with B3LYP Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307773421 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.409165 0.000000 2.360239 1.477679 0.000000 2.579292 1.416306 2.487307 0.000000 3.702368 2.521009 1.430786 2.872594 0.000000 3.766735 2.402823 2.790248 1.370571 2.435477 0.000000 2.906032 2.175718 3.480834 1.084227 3.956395 2.136184 0.000000 4.224967 2.837491 2.407517 2.468888 1.361048 1.444051 3.451007 0.000000 4.544873 3.505609 2.184636 3.958212 1.085628 3.430321 5.041982 2.133750 0.000000 4.684004 3.388378 3.875401 2.123783 3.397767 1.085781 2.451309 2.178465 4.302612 0.000000 1.470163 2.576017 3.790809 3.238865 5.060102 4.593028 3.044785 5.368167 5.966273 5.313233 0.000000 2.502963 3.721887 4.786597 4.422825 6.106114 5.757527 4.170764 6.497282 6.946122 6.457574 1.401565 0.000000 2.502979 3.175734 4.539268 3.357720 5.635877 4.683317 2.831568 5.686066 6.617952 5.199577 1.401025 2.394984 0.000000 3.782007 4.924097 6.101551 5.402774 7.384656 6.758897 4.916965 7.654149 8.268890 7.324784 2.432127 1.390290 2.767238 0.000000 2.714281 3.936496 4.742674 4.819454 6.080676 6.068220 4.750502 6.626483 6.813738 6.849526 2.152504 1.085600 3.382890 2.144001 0.000000 3.782386 4.524832 5.909475 4.570022 7.000302 5.868804 3.844056 6.977382 7.994978 6.241322 2.432088 2.767178 1.390806 2.389941 3.852394 0.000000 2.714844 2.972529 4.291585 2.928558 5.216730 4.122480 2.447579 5.141653 6.209649 4.581585 2.152221 3.383187 1.085586 3.852580 4.286920 2.144334 0.000000 4.311336 5.279250 6.604866 5.491153 7.800246 6.833049 4.807520 7.890320 8.758859 7.254743 2.841173 2.429079 2.429107 1.396861 3.405067 1.396353 3.404945 0.000000 4.645217 5.822497 6.915001 6.349875 8.216208 7.686083 5.885669 8.539956 9.057196 8.256698 3.408997 2.143296 3.854102 1.086960 2.456548 3.379154 4.939501 2.150398 0.000000 4.645509 5.211386 6.609958 5.048036 7.591039 6.244514 4.224763 7.432143 8.606298 6.474089 3.408749 3.853998 2.143595 3.379277 4.939221 1.086890 2.456680 2.149994 4.283681 0.000000 1.409129 2.254149 2.300528 3.653311 3.719076 4.595551 4.203511 4.636156 4.276910 5.623750 2.575309 3.175270 3.722153 4.524293 2.973267 4.924841 3.939111 5.278492 5.212198 5.824574 0.000000 2.579183 3.653308 3.622945 5.031563 4.993919 6.011274 5.482304 6.008514 5.391266 7.034560 3.237468 3.356871 4.423013 4.569418 2.931520 5.403565 4.823343 5.489369 5.050589 6.353440 1.416309 0.000000 2.360238 2.300584 1.379270 3.622947 2.573265 4.144265 4.475603 3.744513 2.906151 5.229242 3.790518 4.538717 4.787056 5.908708 4.290916 6.102410 4.744890 6.604492 6.609696 6.916685 1.477644 2.487334 0.000000 3.766647 4.595590 4.144309 6.011297 5.339705 6.808440 6.606229 6.533703 5.467854 7.876307 4.591696 4.682329 5.757847 5.868041 4.125035 6.759841 6.072594 6.831095 6.247080 7.690228 2.402805 1.370565 2.790297 0.000000 2.905845 4.203433 4.475563 5.482243 5.889601 6.606162 5.739893 6.792481 6.379950 7.570642 3.042985 2.830587 4.170737 3.843556 2.452397 4.917584 4.754531 4.805107 4.228708 5.889664 2.175710 1.084240 3.480848 2.136226 0.000000 3.702332 3.719138 2.573302 4.993926 3.316759 5.339672 5.889634 4.651110 3.164115 6.417835 5.059529 5.635132 6.106596 6.999426 5.216662 7.385621 6.083691 7.799428 7.591326 8.218764 2.520945 2.872595 1.430781 2.435511 3.956413 0.000000 4.224887 4.636195 3.744544 6.008514 4.651119 6.533671 6.792513 5.963844 4.520520 7.619133 5.367165 5.685149 6.497689 6.976508 5.142864 7.655137 6.630400 7.888835 7.433603 8.543544 2.837423 2.468869 2.407523 1.444061 3.451032 1.361057 0.000000 4.544867 4.277000 2.906216 5.391294 3.164141 5.467840 6.379990 4.520529 2.663205 6.504870 5.965899 6.617241 6.946678 7.994054 6.209034 8.269900 6.816432 8.758287 8.606077 9.059470 3.505551 3.958213 2.184630 3.430350 5.042001 1.085627 2.133756 0.000000 4.683914 5.623793 5.229292 7.034592 6.417878 7.876320 7.570722 7.619177 6.504893 8.938590 5.311721 5.198505 6.457887 6.240595 4.584975 7.325772 6.854402 7.252333 6.477617 8.261599 3.388375 2.123794 3.875451 1.085781 2.451390 3.397800 2.178478 4.302638 0.000000 5.817709 6.762711 8.106640 6.874172 9.282193 8.184256 6.094806 9.310514 10.253515 8.505567 4.347573 3.812247 3.813317 2.528928 4.672276 2.530069 4.673227 1.506644 2.730965 2.733046 6.753594 6.853747 8.101990 8.161031 6.068268 9.272327 9.292719 10.246382 8.476135 0.000000 6.277025 7.324165 8.601872 7.559190 9.833907 8.889204 6.845490 9.952749 10.767158 9.268530 4.834495 4.286031 4.310572 3.033210 5.102633 3.070826 5.129098 2.156117 3.131383 3.192187 7.075232 7.002637 8.473649 8.249485 6.127987 9.561133 9.460599 10.568871 8.453555 1.095651 0.000000 6.306071 7.270151 8.590542 7.396226 9.773637 8.698445 6.623019 9.815890 10.733695 9.014978 4.860152 4.072244 4.553655 2.704904 4.759169 3.383245 5.488876 2.159834 2.509190 3.703272 7.191205 7.231321 8.549471 8.508510 6.418583 9.688291 9.665425 10.670310 8.777650 1.093287 1.763860 0.000000 6.306688 7.084888 8.495569 6.989258 9.572194 8.230314 6.102576 9.453469 10.586478 8.420690 4.860575 4.563459 4.062310 3.398142 5.499352 2.687237 4.748093 2.160014 3.725328 2.477471 7.375279 7.626881 8.645568 8.963816 6.916597 9.889222 10.022018 10.818331 9.350957 1.093068 1.764515 1.770831 0.000000 5.309258 5.676381 4.678909 7.025633 5.415750 7.460966 7.843718 6.764532 5.101805 8.541981 6.436631 6.694861 7.565251 7.958112 6.095881 8.705219 7.688821 8.903629 8.352414 9.591531 3.920503 3.427339 3.403194 2.184159 4.315032 2.129793 1.084437 2.473940 2.479634 10.281013 10.404460 10.633377 11.039452 0.000000 5.309339 3.920569 3.403199 3.427354 2.129799 2.184153 4.314990 1.084438 2.473955 2.479621 6.437677 7.564819 6.695828 8.704174 7.684646 7.959021 6.094526 8.905276 9.587565 8.350735 5.676341 7.025637 4.678879 7.461005 7.843694 5.415746 6.764540 5.101819 8.542034 10.301166 10.964749 10.804957 10.391748 7.475538 0.000000 0.5432490 0.2477734 0.1754705 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. NBasis= 530 RedAO= T EigKep= 1.16D-06 NBF= 530 NBsUse= 522 1.00D-06 EigRej= 7.69D-07 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 544 545 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -771.366397923401 -771.367849973631 -0.001452050230 -771.369486349147 -0.001636375516 -771.369525319126 -0.000038969979 -771.369544902028 -0.000019582902 -771.369553713955 -0.000008811927 -771.369557167695 -0.000003453740 -771.369557702576 -0.000000534881 -771.369557899627 -0.000000197051 -771.369557931952 -0.000000032326 -771.369557941458 -0.000000009506 -771.369557942764 -0.000000001306 -771.369557943242 -0.000000000478 -771.369557943360 -0.000000000118 -771.369557943406 -0.000000000045 -771.369557943476 -0.000000000070 -771.369557943498 -0.000000000022 -771.369557943 17 0.7675 7.678359541041e+02 -4.494307343088e+03 1.602643406575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1196900 IEndB= 1196900 NGot= 5502926848 MDV= 5502296167 LenX= 5502296167 LenY= 5501993117 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7675 1 2.060-?Sym 1.0062 1232.17 0.0001 0.811 -771.332579686 2 2.072-?Sym 2.5279 490.46 0.1327 0.823 3 2.046-?Sym 2.5859 479.46 0.0592 0.797 4 2.042-?Sym 2.8588 433.70 0.0006 0.793 5 2.069-?Sym 3.0009 413.16 0.0156 0.820 6 3.417-?Sym 3.0547 405.88 0.0010 2.668 7 2.184-?Sym 3.3237 373.03 0.0129 0.942 8 2.358-?Sym 3.5918 345.19 0.0894 1.140 9 2.606-?Sym 3.6183 342.66 0.0797 1.448 10 2.198-?Sym 3.8052 325.83 0.0050 0.958 11 2.215-?Sym 3.8277 323.91 0.0089 0.977 12 3.171-?Sym 4.1225 300.75 0.0283 2.264 13 3.147-?Sym 4.1618 297.91 0.0578 2.226 14 3.257-?Sym 4.2299 293.11 0.0877 2.401 15 2.770-?Sym 4.2571 291.24 0.4128 1.668 16 2.071-?Sym 4.3089 287.74 0.0006 0.823 17 2.039-?Sym 4.4343 279.61 0.0002 0.790 18 2.186-?Sym 4.4604 277.96 0.0001 0.945 19 3.161-?Sym 4.4865 276.35 0.0007 2.248 20 2.449-?Sym 4.5225 274.15 0.0019 1.250 21 3.358-?Sym 4.5569 272.08 0.0011 2.568 22 2.678-?Sym 4.5803 270.69 0.5194 1.543 23 2.116-?Sym 4.6747 265.23 0.0080 0.870 24 3.274-?Sym 4.6924 264.22 0.0007 2.430 25 3.331-?Sym 4.7954 258.55 0.0031 2.524 26 2.582-?Sym 4.8440 255.96 0.0761 1.417 27 2.515-?Sym 4.9656 249.68 0.0377 1.331 28 2.846-?Sym 4.9665 249.64 0.0600 1.775 29 2.305-?Sym 4.9933 248.30 0.0000 1.079 30 2.059-?Sym 5.0302 246.48 0.0032 0.810 31 2.055-?Sym 5.0447 245.77 0.0036 0.806 32 3.448-?Sym 5.0855 243.80 0.0002 2.722 33 3.359-?Sym 5.1069 242.78 0.0048 2.571 34 2.375-?Sym 5.1085 242.70 0.0793 1.160 35 2.117-?Sym 5.1238 241.98 0.0000 0.871 36 2.194-?Sym 5.1893 238.92 0.0158 0.953 37 2.063-?Sym 5.2461 236.34 0.0136 0.814 38 2.077-?Sym 5.2961 234.10 0.0009 0.828 39 2.047-?Sym 5.3221 232.96 0.0007 0.798 40 2.065-?Sym 5.3599 231.32 0.0043 0.816 41 2.321-?Sym 5.3699 230.89 0.1936 1.097 42 2.725-?Sym 5.4002 229.59 0.0056 1.606 43 2.959-?Sym 5.4191 228.79 0.0027 1.940 44 3.086-?Sym 5.4303 228.32 0.0035 2.131 45 2.478-?Sym 5.4537 227.34 0.0051 1.285 46 2.510-?Sym 5.4558 227.25 0.0162 1.325 47 2.813-?Sym 5.4581 227.15 0.0044 1.728 48 3.070-?Sym 5.4849 226.05 0.0002 2.106 49 2.584-?Sym 5.4997 225.44 0.0011 1.419 50 2.058-?Sym 5.5108 224.98 0.0008 0.809 51 2.903-?Sym 5.5501 223.39 0.0001 1.857 52 2.734-?Sym 5.5631 222.87 0.0022 1.619 53 3.066-?Sym 5.6241 220.45 0.0026 2.100 54 3.318-?Sym 5.6471 219.55 0.0031 2.502 55 2.095-?Sym 5.6885 217.95 0.0001 0.847 56 2.156-?Sym 5.7057 217.30 0.0002 0.912 57 2.252-?Sym 5.7357 216.16 0.0336 1.018 58 2.166-?Sym 5.7658 215.03 0.0119 0.923 59 2.076-?Sym 5.8045 213.60 0.0121 0.828 60 3.402-?Sym 5.8128 213.29 0.0003 2.644 61 2.070-?Sym 5.8298 212.67 0.0274 0.822 62 2.134-?Sym 5.8318 212.60 0.0001 0.888 63 3.369-?Sym 5.8766 210.98 0.0003 2.588 64 2.096-?Sym 5.8854 210.66 0.0208 0.848 65 2.839-?Sym 5.8992 210.17 0.0086 1.765 66 2.841-?Sym 5.9048 209.97 0.0173 1.768 PT96087.300S 2024-07-31T20:51:42.000 -10.18516 -10.18515 -10.18421 -10.18420 -10.18385 -10.18385 -10.18322 -10.18322 -10.18273 -10.18271 -10.18011 -10.18005 -10.17790 -10.17789 -10.17098 -0.90627 -0.87313 -0.84777 -0.82142 -0.79418 -0.77279 -0.76095 -0.75499 -0.71881 -0.70877 -0.68066 -0.63853 -0.62206 -0.60570 -0.59452 -0.57594 -0.56998 -0.52853 -0.51452 -0.50386 -0.47827 -0.47823 -0.46400 -0.45133 -0.45090 -0.43739 -0.43058 -0.42936 -0.42680 -0.42038 -0.41782 -0.40732 -0.39263 -0.37781 -0.37616 -0.36498 -0.36148 -0.36122 -0.34944 -0.33820 -0.33262 -0.32155 -0.29990 -0.27063 -0.26726 -0.25898 -0.21146 -0.19521 -0.04791 -0.02723 -0.02547 -0.01306 0.00063 0.01005 0.01218 0.01847 0.02233 0.02539 0.02589 0.03106 0.03870 0.04076 0.04454 0.04729 0.04978 0.05335 0.06086 0.06482 0.06587 0.07028 0.07298 0.07972 0.08709 0.08865 0.09294 0.09898 0.10190 0.10599 0.11369 0.11858 0.12065 0.12346 0.12775 0.12836 0.13183 0.13376 0.14213 0.14388 0.14773 0.15095 0.15449 0.15669 0.16088 0.16117 0.16478 0.16840 0.17314 0.17469 0.17795 0.18102 0.18529 0.18671 0.18791 0.18954 0.19380 0.19573 0.19721 0.20006 0.20245 0.20689 0.21069 0.21088 0.21283 0.22553 0.22699 0.22917 0.23400 0.23491 0.23715 0.23830 0.24030 0.24184 0.24334 0.24919 0.25003 0.25532 0.25703 0.26129 0.26388 0.26613 0.26678 0.27663 0.27682 0.28422 0.28689 0.29056 0.29155 0.29386 0.29443 0.29976 0.30370 0.30671 0.31206 0.31657 0.32428 0.33060 0.33333 0.33782 0.33964 0.34253 0.34691 0.35239 0.36049 0.36530 0.38090 0.38665 0.39461 0.41170 0.42060 0.43499 0.44783 0.45347 0.46928 0.47441 0.48919 0.49944 0.51305 0.52420 0.52651 0.53121 0.53729 0.54091 0.54822 0.55066 0.56034 0.56218 0.56452 0.56515 0.57107 0.57507 0.58355 0.58752 0.58929 0.59268 0.59623 0.59996 0.60365 0.61366 0.61845 0.62148 0.62883 0.63748 0.64215 0.64797 0.65294 0.66151 0.66203 0.67019 0.67453 0.67992 0.68193 0.69096 0.69399 0.70020 0.70444 0.70625 0.70660 0.71263 0.72095 0.72438 0.73247 0.73371 0.74239 0.74517 0.74996 0.75425 0.76771 0.77256 0.77973 0.78463 0.79033 0.80282 0.80946 0.82154 0.82420 0.82615 0.83513 0.84401 0.84976 0.85692 0.86832 0.87206 0.88917 0.89250 0.89446 0.90234 0.91301 0.92060 0.92928 0.93828 0.94557 0.94911 0.95277 0.96130 0.96624 0.97572 0.98514 0.99581 1.00657 1.01974 1.02269 1.02462 1.03466 1.03526 1.03734 1.04947 1.05758 1.06214 1.07064 1.07922 1.09100 1.09482 1.11537 1.12030 1.12787 1.13007 1.14309 1.15276 1.16149 1.17616 1.20750 1.23559 1.23976 1.27632 1.31693 1.32269 1.33258 1.34066 1.35439 1.36414 1.40252 1.44494 1.44579 1.45575 1.45796 1.48129 1.48546 1.50687 1.51124 1.51855 1.51978 1.53637 1.54228 1.54560 1.55095 1.55329 1.56211 1.56612 1.56712 1.57622 1.58084 1.59015 1.60011 1.61394 1.62528 1.63297 1.64443 1.65781 1.67379 1.67735 1.67993 1.68611 1.70949 1.71255 1.72091 1.73097 1.73650 1.73876 1.75237 1.75958 1.76810 1.77401 1.77904 1.78889 1.81366 1.81795 1.82676 1.83290 1.84922 1.85494 1.85984 1.87105 1.88347 1.88597 1.90863 1.91141 1.92202 1.92372 1.92917 1.94506 1.94745 1.95608 1.95812 1.96487 1.97478 1.97921 1.98974 1.99752 2.00976 2.01370 2.02082 2.04721 2.06482 2.08113 2.09112 2.10253 2.10587 2.11230 2.13191 2.13802 2.14636 2.17385 2.19922 2.21503 2.22956 2.25164 2.26306 2.26479 2.32124 2.32323 2.34275 2.36411 2.37201 2.37353 2.40393 2.41486 2.41818 2.42664 2.43592 2.43975 2.44763 2.45245 2.45409 2.48509 2.51857 2.53454 2.55415 2.59046 2.59262 2.60834 2.62107 2.64139 2.65097 2.65233 2.67030 2.67547 2.69142 2.69822 2.70458 2.71360 2.71772 2.72907 2.73667 2.74307 2.75016 2.76063 2.76505 2.76933 2.77457 2.78067 2.79081 2.79822 2.80267 2.81645 2.82508 2.83684 2.83941 2.85342 2.85788 2.85813 2.86127 2.87314 2.88401 2.89338 2.89543 2.92306 2.94233 2.94564 2.94911 2.96732 2.97203 3.01063 3.01845 3.04516 3.07678 3.09075 3.09702 3.11466 3.16606 3.20691 3.21205 3.23773 3.25515 3.27493 3.29760 3.34041 3.35924 3.37055 3.42910 3.44937 3.46207 3.47052 3.51002 3.53819 3.53946 3.57605 3.57667 3.58684 3.61809 3.65891 3.67363 3.71339 3.79750 3.80438 3.82345 3.94013 3.98401 4.02289 4.02604 4.04169 4.08224 4.13391 4.14678 4.20335 4.24306 4.31874 4.47651 4.54203 4.76827 4.78164 4.84503 4.85339 23.48562 23.68064 23.76571 23.82428 23.88255 23.89319 23.90683 23.93278 23.95419 23.98000 24.00607 24.05181 24.10278 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1.91399 1.92389 1.92544 1.93091 1.94686 1.95006 1.95771 1.95966 1.96684 1.97742 1.98056 1.99403 1.99987 2.01128 2.01653 2.02223 2.04862 2.06641 2.08432 2.09644 2.10423 2.10856 2.11604 2.13327 2.14204 2.14707 2.17475 2.20066 2.21605 2.23069 2.25419 2.26435 2.26640 2.32308 2.32452 2.34530 2.36762 2.37435 2.37731 2.40746 2.41745 2.41951 2.42798 2.43652 2.44164 2.45029 2.45438 2.45666 2.48610 2.51967 2.53619 2.55454 2.59097 2.59327 2.60866 2.62288 2.64365 2.65279 2.65489 2.67121 2.67934 2.69243 2.69918 2.70515 2.71472 2.71891 2.72968 2.73727 2.74346 2.75048 2.76380 2.76958 2.77073 2.77514 2.78118 2.79149 2.80032 2.80311 2.81733 2.82805 2.83890 2.84149 2.85631 2.85925 2.86113 2.86179 2.87440 2.88509 2.89511 2.89846 2.92628 2.94480 2.94668 2.95121 2.96931 2.97457 3.01209 3.02466 3.05110 3.08297 3.09517 3.10932 3.11665 3.16689 3.20735 3.21246 3.23846 3.25600 3.27659 3.29926 3.34157 3.36018 3.37162 3.42983 3.45069 3.46354 3.47163 3.51041 3.53933 3.54088 3.57695 3.57731 3.58730 3.61950 3.65907 3.67630 3.71525 3.79943 3.80497 3.82352 3.94179 3.98455 4.02428 4.02725 4.04372 4.08438 4.13522 4.14750 4.20441 4.24492 4.32038 4.48025 4.54731 4.77215 4.78358 4.84735 4.85582 23.48702 23.68116 23.76646 23.82592 23.88456 23.89391 23.90862 23.93308 23.95459 23.97972 24.00524 24.05254 24.10315 24.10672 24.14573 24.14923 24.15941 24.18650 24.19979 24.20122 0.0322 0.0379 1.8618 1.8625 -122.7872 -107.5530 -94.5858 -2.7524 0.1566 0.2023 -14.4785 0.7556 13.7229 -2.7524 0.1566 0.2023 -0.4794 -0.4089 25.8641 0.5377 0.5136 19.8351 0.9350 1.0659 -9.0706 -13.3092 -288.4633 -2393.4125 -5009.9025 -34.8061 -2.5863 5.5420 -2.3405 3.8948 5.5544 -525.4101 -1035.7093 -1282.1400 3.2834 3.1134 -34.0315 GINC-KIMIK2228 EGARCIAP 2024-07-31T00:00:00.000 0 Energy of S1 with B3LYP 0 2 Version=EM64L-G09RevD.01 HF=-771.3695579 S2=0.767517 S2-1=0. S2A=0.75028 RMSD=9.987e-09 PG=C01 [X(C20H15)] 0 -0.0007540609 -0.001693865 -0.089857595 0 -0.0648495552 -1.1246436457 -0.9387514055 0 -0.0365978264 -0.6841973126 -2.3489798563 0 -0.1811982578 -2.509454271 -0.6654651395 0 -0.0977844615 -1.6480787386 -3.4046018462 0 -0.2428920911 -3.3928188899 -1.7115652119 0 -0.2302844474 -2.8638121891 0.358042629 0 -0.1932127599 -2.9691003829 -3.0911584707 0 -0.070617881 -1.319450341 -4.4389390724 0 -0.3370445676 -4.4544224725 -1.5040731853 0 -0.001924521 -0.0048692022 1.3803018868 0 -0.8120438453 0.8766149995 2.1090527776 0 0.8034430591 -0.8914759887 2.1070629064 0 -0.8093897795 0.8742941869 3.4993383223 0 -1.4698538604 1.5570716796 1.5772710926 0 0.794863421 -0.8971988411 3.4978311281 0 1.4576841661 -1.5745718288 1.5742917385 0 -0.0061381737 -0.0114490542 4.2214644887 0 -1.454454225 1.5669531743 4.0337505499 0 1.4311541655 -1.598987072 4.0307068916 0 0.0647251727 1.1257695486 -0.9325816673 0 0.1794337747 2.5091487378 -0.6514522611 0 0.0399471502 0.6929421969 -2.3451952556 0 0.2430891843 3.398228387 -1.6925737752 0 0.2255686538 2.8579275792 0.3741217197 0 0.1033183231 1.6625648805 -3.3954101152 0 0.1972579431 2.9819245063 -3.0745656177 0 0.0788537819 1.339546299 -4.4315796372 0 0.3358927387 4.4587660007 -1.479107352 0 0.0153779085 0.0087832622 5.7278191809 0 0.7474886249 0.7346405447 6.0987597373 0 -0.9590108393 0.2900461107 6.1361494165 0 0.2869356626 -0.9683101406 6.1356706834 0 0.2464338376 3.7383306 -3.8500887382 0 -0.2408478349 -3.7212797581 -3.8708785369 Gaussian 09 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0008,-.0017,-.0899;-.0649,-1.1246,-.9388;-.0366,-.6842,-2.349;-.1812,-2.5095,-.6655;-.0978,-1.6481,-3.4046;-.2429,-3.3928,-1.7116;-.2303,-2.8638,.358;-.1932,-2.9691,-3.0912;-.0706,-1.3195,-4.4389;-.337,-4.4544,-1.5041;-.0019,-.0049,1.3803;-.812,.8766,2.1091;.8034,-.8915,2.1071;-.8094,.8743,3.4993;-1.4699,1.5571,1.5773;.7949,-.8972,3.4978;1.4577,-1.5746,1.5743;-.0061,-.0114,4.2215;-1.4545,1.567,4.0338;1.4312,-1.599,4.0307;.0647,1.1258,-.9326;.1794,2.5091,-.6515;.0399,.6929,-2.3452;.2431,3.3982,-1.6926;.2256,2.8579,.3741;.1033,1.6626,-3.3954;.1973,2.9819,-3.0746;.0789,1.3395,-4.4316;.3359,4.4588,-1.4791;.0154,.0088,5.7278;.7475,.7346,6.0988;-.959,.29,6.1361;.2869,-.9683,6.1357;.2464,3.7383,-3.8501;-.2408,-3.7213,-3.8709; nprocshared=36 mem=41GB chk=FLUOfl_rad_MeButa.chk #p b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm e 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Ground state with non equilibrium solvation Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307773421 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.409165 0.000000 2.360239 1.477679 0.000000 2.579292 1.416306 2.487307 0.000000 3.702368 2.521009 1.430786 2.872594 0.000000 3.766735 2.402823 2.790248 1.370571 2.435477 0.000000 2.906032 2.175718 3.480834 1.084227 3.956395 2.136184 0.000000 4.224967 2.837491 2.407517 2.468888 1.361048 1.444051 3.451007 0.000000 4.544873 3.505609 2.184636 3.958212 1.085628 3.430321 5.041982 2.133750 0.000000 4.684004 3.388378 3.875401 2.123783 3.397767 1.085781 2.451309 2.178465 4.302612 0.000000 1.470163 2.576017 3.790809 3.238865 5.060102 4.593028 3.044785 5.368167 5.966273 5.313233 0.000000 2.502963 3.721887 4.786597 4.422825 6.106114 5.757527 4.170764 6.497282 6.946122 6.457574 1.401565 0.000000 2.502979 3.175734 4.539268 3.357720 5.635877 4.683317 2.831568 5.686066 6.617952 5.199577 1.401025 2.394984 0.000000 3.782007 4.924097 6.101551 5.402774 7.384656 6.758897 4.916965 7.654149 8.268890 7.324784 2.432127 1.390290 2.767238 0.000000 2.714281 3.936496 4.742674 4.819454 6.080676 6.068220 4.750502 6.626483 6.813738 6.849526 2.152504 1.085600 3.382890 2.144001 0.000000 3.782386 4.524832 5.909475 4.570022 7.000302 5.868804 3.844056 6.977382 7.994978 6.241322 2.432088 2.767178 1.390806 2.389941 3.852394 0.000000 2.714844 2.972529 4.291585 2.928558 5.216730 4.122480 2.447579 5.141653 6.209649 4.581585 2.152221 3.383187 1.085586 3.852580 4.286920 2.144334 0.000000 4.311336 5.279250 6.604866 5.491153 7.800246 6.833049 4.807520 7.890320 8.758859 7.254743 2.841173 2.429079 2.429107 1.396861 3.405067 1.396353 3.404945 0.000000 4.645217 5.822497 6.915001 6.349875 8.216208 7.686083 5.885669 8.539956 9.057196 8.256698 3.408997 2.143296 3.854102 1.086960 2.456548 3.379154 4.939501 2.150398 0.000000 4.645509 5.211386 6.609958 5.048036 7.591039 6.244514 4.224763 7.432143 8.606298 6.474089 3.408749 3.853998 2.143595 3.379277 4.939221 1.086890 2.456680 2.149994 4.283681 0.000000 1.409129 2.254149 2.300528 3.653311 3.719076 4.595551 4.203511 4.636156 4.276910 5.623750 2.575309 3.175270 3.722153 4.524293 2.973267 4.924841 3.939111 5.278492 5.212198 5.824574 0.000000 2.579183 3.653308 3.622945 5.031563 4.993919 6.011274 5.482304 6.008514 5.391266 7.034560 3.237468 3.356871 4.423013 4.569418 2.931520 5.403565 4.823343 5.489369 5.050589 6.353440 1.416309 0.000000 2.360238 2.300584 1.379270 3.622947 2.573265 4.144265 4.475603 3.744513 2.906151 5.229242 3.790518 4.538717 4.787056 5.908708 4.290916 6.102410 4.744890 6.604492 6.609696 6.916685 1.477644 2.487334 0.000000 3.766647 4.595590 4.144309 6.011297 5.339705 6.808440 6.606229 6.533703 5.467854 7.876307 4.591696 4.682329 5.757847 5.868041 4.125035 6.759841 6.072594 6.831095 6.247080 7.690228 2.402805 1.370565 2.790297 0.000000 2.905845 4.203433 4.475563 5.482243 5.889601 6.606162 5.739893 6.792481 6.379950 7.570642 3.042985 2.830587 4.170737 3.843556 2.452397 4.917584 4.754531 4.805107 4.228708 5.889664 2.175710 1.084240 3.480848 2.136226 0.000000 3.702332 3.719138 2.573302 4.993926 3.316759 5.339672 5.889634 4.651110 3.164115 6.417835 5.059529 5.635132 6.106596 6.999426 5.216662 7.385621 6.083691 7.799428 7.591326 8.218764 2.520945 2.872595 1.430781 2.435511 3.956413 0.000000 4.224887 4.636195 3.744544 6.008514 4.651119 6.533671 6.792513 5.963844 4.520520 7.619133 5.367165 5.685149 6.497689 6.976508 5.142864 7.655137 6.630400 7.888835 7.433603 8.543544 2.837423 2.468869 2.407523 1.444061 3.451032 1.361057 0.000000 4.544867 4.277000 2.906216 5.391294 3.164141 5.467840 6.379990 4.520529 2.663205 6.504870 5.965899 6.617241 6.946678 7.994054 6.209034 8.269900 6.816432 8.758287 8.606077 9.059470 3.505551 3.958213 2.184630 3.430350 5.042001 1.085627 2.133756 0.000000 4.683914 5.623793 5.229292 7.034592 6.417878 7.876320 7.570722 7.619177 6.504893 8.938590 5.311721 5.198505 6.457887 6.240595 4.584975 7.325772 6.854402 7.252333 6.477617 8.261599 3.388375 2.123794 3.875451 1.085781 2.451390 3.397800 2.178478 4.302638 0.000000 5.817709 6.762711 8.106640 6.874172 9.282193 8.184256 6.094806 9.310514 10.253515 8.505567 4.347573 3.812247 3.813317 2.528928 4.672276 2.530069 4.673227 1.506644 2.730965 2.733046 6.753594 6.853747 8.101990 8.161031 6.068268 9.272327 9.292719 10.246382 8.476135 0.000000 6.277025 7.324165 8.601872 7.559190 9.833907 8.889204 6.845490 9.952749 10.767158 9.268530 4.834495 4.286031 4.310572 3.033210 5.102633 3.070826 5.129098 2.156117 3.131383 3.192187 7.075232 7.002637 8.473649 8.249485 6.127987 9.561133 9.460599 10.568871 8.453555 1.095651 0.000000 6.306071 7.270151 8.590542 7.396226 9.773637 8.698445 6.623019 9.815890 10.733695 9.014978 4.860152 4.072244 4.553655 2.704904 4.759169 3.383245 5.488876 2.159834 2.509190 3.703272 7.191205 7.231321 8.549471 8.508510 6.418583 9.688291 9.665425 10.670310 8.777650 1.093287 1.763860 0.000000 6.306688 7.084888 8.495569 6.989258 9.572194 8.230314 6.102576 9.453469 10.586478 8.420690 4.860575 4.563459 4.062310 3.398142 5.499352 2.687237 4.748093 2.160014 3.725328 2.477471 7.375279 7.626881 8.645568 8.963816 6.916597 9.889222 10.022018 10.818331 9.350957 1.093068 1.764515 1.770831 0.000000 5.309258 5.676381 4.678909 7.025633 5.415750 7.460966 7.843718 6.764532 5.101805 8.541981 6.436631 6.694861 7.565251 7.958112 6.095881 8.705219 7.688821 8.903629 8.352414 9.591531 3.920503 3.427339 3.403194 2.184159 4.315032 2.129793 1.084437 2.473940 2.479634 10.281013 10.404460 10.633377 11.039452 0.000000 5.309339 3.920569 3.403199 3.427354 2.129799 2.184153 4.314990 1.084438 2.473955 2.479621 6.437677 7.564819 6.695828 8.704174 7.684646 7.959021 6.094526 8.905276 9.587565 8.350735 5.676341 7.025637 4.678879 7.461005 7.843694 5.415746 6.764540 5.101819 8.542034 10.301166 10.964749 10.804957 10.391748 7.475538 0.000000 0.5432490 0.2477734 0.1754705 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. NBasis= 530 RedAO= T EigKep= 1.16D-06 NBF= 530 NBsUse= 522 1.00D-06 EigRej= 7.69D-07 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 544 545 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -771.369557943483 -771.369557943488 -0.000000000004 -771.369557943 2 0.7675 7.678359544846e+02 -4.494307346543e+03 1.602643409649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1196900 IEndB= 1196900 NGot= 5502926848 MDV= 5502296167 LenX= 5502296167 LenY= 5501993117 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 1 1 0.02864 -0.02161 0.00502 0.00785 -0.00811 -0.00861 -0.00178 0.00852 0.00026 0.00044 -0.01764 0.01338 0.01349 -0.00345 -0.00095 -0.00349 -0.00096 0.00468 0.00055 0.00056 -0.02160 0.00785 0.00501 -0.00861 -0.00178 -0.00811 0.00851 0.00026 0.00044 -0.00212 0.00219 0.00055 0.00057 -0.00214 -0.00214 32.20085 -24.29308 5.64026 8.82772 -9.12037 -9.68386 -7.96840 9.57467 1.15072 1.98885 -19.83118 15.04371 15.16131 -3.87617 -4.25164 -3.91781 -4.28946 5.26286 2.45680 2.48101 -24.28436 8.81947 5.63084 -9.67809 -7.96496 -9.11585 9.56932 1.14997 1.98680 -2.38208 9.77018 2.43937 2.54640 -9.56301 -9.56809 11.49006 -8.66838 2.01258 3.14995 -3.25437 -3.45544 -2.84332 3.41648 0.41061 0.70967 -7.07626 5.36797 5.40993 -1.38311 -1.51709 -1.39797 -1.53058 1.87792 0.87665 0.88529 -8.66526 3.14701 2.00922 -3.45338 -2.84209 -3.25276 3.41457 0.41034 0.70894 -0.84999 3.48624 0.87043 0.90862 -3.41232 -3.41413 10.74105 -8.10330 1.88139 2.94461 -3.04223 -3.23019 -2.65797 3.19376 0.38384 0.66341 -6.61497 5.01804 5.05727 -1.29295 -1.41820 -1.30684 -1.43081 1.75550 0.81950 0.82758 -8.10039 2.94186 1.87824 -3.22826 -2.65682 -3.04072 3.19198 0.38359 0.66272 -0.79458 3.25898 0.81369 0.84939 -3.18988 -3.19157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.554853 -0.065312 0.163006 0.131118 -0.020449 -0.037049 -0.002920 0.161969 -0.003438 -0.002664 -0.010504 -0.007364 -0.006858 -0.011070 -0.001437 -0.011782 -0.001451 0.026832 -0.000950 -0.000925 -0.065256 0.131119 0.162930 -0.037036 -0.002923 -0.020446 0.161909 -0.003437 -0.002662 -0.000753 -0.000671 -0.000583 -0.000740 -0.001110 -0.001114 -0.276662 0.039334 -0.079134 -0.063519 0.014470 0.016397 -0.003551 -0.079873 0.001844 0.001348 -0.013709 0.034423 0.034634 -0.006768 0.002267 -0.005968 0.002297 0.008351 -0.001005 -0.001007 0.039390 -0.063517 -0.079075 0.016419 -0.003605 0.014500 -0.079820 0.001848 0.001363 -0.000307 -0.000703 -0.000709 -0.000531 0.001949 0.001821 -0.278191 0.025978 -0.083872 -0.067599 0.005980 0.020653 0.006471 -0.082096 0.001594 0.001316 0.024213 -0.027059 -0.027776 0.017838 -0.000830 0.017749 -0.000846 -0.035183 0.001955 0.001932 0.025866 -0.067602 -0.083855 0.020617 0.006528 0.005946 -0.082089 0.001589 0.001299 0.001061 0.001374 0.001292 0.001271 -0.000839 -0.000707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.042487 0.005335 -0.013014 -0.020028 0.002599 0.004421 0.000204 -0.017962 0.000337 0.000223 -0.029867 0.044640 0.045520 -0.020523 -0.004051 -0.020419 -0.004038 0.056669 -0.000717 -0.000733 0.005284 -0.019790 -0.012915 0.004375 0.000181 0.002586 -0.017799 0.000336 0.000225 0.001378 0.000378 -0.000182 -0.000199 0.000167 0.000134 0.000769 -0.001442 -0.000250 0.009150 -0.000312 -0.001235 -0.001382 0.001023 0.000015 0.000097 -0.000035 0.008934 -0.008757 0.001556 -0.000533 -0.001575 0.000482 -0.001041 0.000243 -0.000236 0.001270 -0.008710 0.000801 0.001109 0.001351 0.000254 -0.000498 -0.000026 -0.000104 0.000038 0.000518 -0.000687 0.000308 -0.000823 0.000830 -0.000051 0.007925 0.002418 -0.000702 0.003066 0.002432 -0.005280 0.002852 0.000420 0.001421 -0.000148 0.021131 -0.020659 0.001256 0.000126 -0.001507 -0.000093 -0.000886 -0.000164 0.000139 -0.007843 0.000661 -0.002427 -0.002441 0.005228 -0.003013 -0.002885 -0.000419 -0.001420 0.000032 0.000516 0.000310 -0.000724 -0.011854 0.011874 0.0509 0.9985 0.0189 -0.0019 -0.0188 0.9998 0.9987 -0.0509 9.0E-4 -0.2788 -0.2782 0.557 -37.416 -37.331 74.747 -13.351 -13.321 26.671 -12.481 -12.452 24.933 1 C 13 0.9984 -0.0523 0.0202 -0.0401 -0.4138 0.9095 0.0392 0.9088 0.4153 -0.0656 0.0224 0.0432 -8.806 3.011 5.795 -3.142 1.074 2.068 -2.937 1.004 1.933 2 C 13 -0.0212 -0.4214 0.9066 0.0492 0.9053 0.422 0.9986 -0.0535 -0.0015 -0.085 -0.0787 0.1637 -11.405 -10.563 21.968 -4.07 -3.769 7.839 -3.804 -3.523 7.328 3 C 13 -0.0544 -0.0867 0.9947 0.0967 0.9911 0.0916 0.9938 -0.1012 0.0456 -0.068 -0.0655 0.1336 -9.13 -8.794 17.925 -3.258 -3.138 6.396 -3.045 -2.934 5.979 4 C 13 0.9969 -0.0755 0.0204 -0.0421 -0.2983 0.9535 0.066 0.9515 0.3006 -0.0207 0.005 0.0156 -2.771 0.676 2.096 -0.989 0.241 0.748 -0.924 0.225 0.699 5 C 13 0.9963 -0.0829 0.0246 0.0856 0.9032 -0.4206 0.0126 0.4212 0.9069 -0.0374 0.0157 0.0218 -5.025 2.104 2.921 -1.793 0.751 1.042 -1.676 0.702 0.974 6 C 13 0.126 0.9068 0.4022 0.9855 -0.1609 0.0539 -0.1136 -0.3896 0.9139 -0.0059 -0.003 0.0089 -3.129 -1.616 4.745 -1.117 -0.577 1.693 -1.044 -0.539 1.583 7 H 1 -0.0504 -0.6491 0.759 0.0537 0.7571 0.6511 0.9973 -0.0736 0.0033 -0.0846 -0.0787 0.1633 -11.353 -10.56 21.913 -4.051 -3.768 7.819 -3.787 -3.522 7.309 8 C 13 0.998 -0.0636 0.0022 -0.0392 -0.587 0.8086 0.0501 0.8071 0.5883 -0.0035 0.0013 0.0022 -1.846 0.687 1.158 -0.659 0.245 0.413 -0.616 0.229 0.386 9 H 1 0.9986 -0.0536 -0.0051 -0.034 -0.7009 0.7125 0.0418 0.7113 0.7017 -0.0027 -1.0E-4 0.0028 -1.428 -0.046 1.474 -0.51 -0.016 0.526 -0.476 -0.015 0.492 10 H 1 0.6879 0.7258 0.002 0.7258 -0.6878 -0.0119 0.0073 -0.0096 0.9999 -0.042 0.0178 0.0242 -5.638 2.389 3.249 -2.012 0.852 1.159 -1.881 0.797 1.084 11 C 13 0.6449 -0.5509 0.5298 -0.5647 0.1236 0.816 0.515 0.8254 0.2314 -0.0382 -0.03 0.0682 -5.12 -4.031 9.152 -1.827 -1.438 3.265 -1.708 -1.345 3.053 12 C 13 0.6433 -0.5504 -0.5322 0.5614 -0.1335 0.8167 0.5205 0.8242 -0.2231 -0.0386 -0.0304 0.069 -5.174 -4.082 9.256 -1.846 -1.457 3.303 -1.726 -1.362 3.087 13 C 13 0.7425 0.6686 -0.042 -0.6685 0.7435 0.0174 0.0429 0.0151 0.999 -0.0296 0.0117 0.0179 -3.977 1.572 2.405 -1.419 0.561 0.858 -1.327 0.524 0.802 14 C 13 0.8384 0.5324 0.1165 -0.0609 -0.1209 0.9908 -0.5416 0.8378 0.0689 -0.0041 -8.0E-4 0.0049 -2.179 -0.434 2.613 -0.778 -0.155 0.932 -0.727 -0.145 0.871 15 H 1 0.7544 0.6548 0.0459 -0.656 0.7546 0.0173 -0.0233 -0.0432 0.9988 -0.0296 0.0117 0.0179 -3.972 1.577 2.395 -1.417 0.563 0.855 -1.325 0.526 0.799 16 C 13 0.84 0.5312 -0.1104 0.0615 0.1089 0.9921 -0.5391 0.8402 -0.0588 -0.0041 -8.0E-4 0.0049 -2.17 -0.441 2.611 -0.774 -0.157 0.932 -0.724 -0.147 0.871 17 H 1 -0.6477 0.7619 2.0E-4 0.0096 0.0078 0.9999 0.7618 0.6477 -0.0124 -0.0398 -0.0352 0.075 -5.344 -4.723 10.068 -1.907 -1.685 3.592 -1.783 -1.576 3.358 18 C 13 0.6953 0.7186 -0.014 0.7116 -0.691 -0.1271 0.1011 -0.0784 0.9918 -0.0017 -3.0E-4 0.002 -0.905 -0.158 1.063 -0.323 -0.057 0.379 -0.302 -0.053 0.355 19 H 1 0.6891 0.7245 0.0171 0.7179 -0.6857 0.1204 -0.0989 0.0707 0.9926 -0.0017 -3.0E-4 0.002 -0.908 -0.141 1.049 -0.324 -0.05 0.374 -0.303 -0.047 0.35 20 H 1 0.9985 -0.0516 -0.0183 0.0379 0.4091 0.9117 0.0396 0.911 -0.4104 -0.0656 0.0224 0.0432 -8.796 3.006 5.791 -3.139 1.073 2.066 -2.934 1.003 1.932 21 C 13 0.0516 0.0811 0.9954 0.096 0.9917 -0.0858 0.994 -0.1 -0.0434 -0.068 -0.0655 0.1335 -9.125 -8.788 17.913 -3.256 -3.136 6.392 -3.044 -2.931 5.975 22 C 13 0.0188 0.4166 0.9089 0.0499 0.9075 -0.417 0.9986 -0.0532 0.0038 -0.085 -0.0787 0.1636 -11.4 -10.557 21.956 -4.068 -3.767 7.835 -3.802 -3.521 7.324 23 C 13 0.9964 -0.082 -0.0225 0.0837 0.9009 0.4259 -0.0147 -0.4262 0.9045 -0.0374 0.0157 0.0217 -5.022 2.103 2.918 -1.792 0.75 1.041 -1.675 0.701 0.973 24 C 13 0.1265 0.909 -0.3972 0.9858 -0.1599 -0.0519 0.1107 0.385 0.9162 -0.0059 -0.003 0.0089 -3.129 -1.613 4.742 -1.117 -0.576 1.692 -1.044 -0.538 1.582 25 H 1 0.997 -0.0749 -0.018 0.0393 0.2932 0.9552 0.0663 0.9531 -0.2953 -0.0206 0.005 0.0156 -2.77 0.675 2.095 -0.989 0.241 0.748 -0.924 0.225 0.699 26 C 13 0.0481 0.645 0.7627 0.0549 0.7607 -0.6468 0.9973 -0.073 -0.0012 -0.0846 -0.0787 0.1632 -11.347 -10.555 21.902 -4.049 -3.766 7.815 -3.785 -3.521 7.306 27 C 13 0.998 -0.0633 -2.0E-4 0.0371 0.5833 0.8114 0.0512 0.8098 -0.5845 -0.0035 0.0013 0.0022 -1.845 0.686 1.159 -0.658 0.245 0.413 -0.616 0.229 0.387 28 H 1 0.9986 -0.0531 0.0072 0.0319 0.6968 0.7165 0.0431 0.7153 -0.6975 -0.0027 -1.0E-4 0.0028 -1.427 -0.046 1.473 -0.509 -0.016 0.526 -0.476 -0.015 0.491 29 H 1 0.7615 -0.6481 -0.0027 0.6304 0.7416 -0.2294 0.1507 0.173 0.9733 -0.0019 9.0E-4 0.0011 -0.258 0.115 0.144 -0.092 0.041 0.051 -0.086 0.038 0.048 30 C 13 -0.6861 0.7275 -0.0082 0.6834 0.6406 -0.3502 0.2496 0.2459 0.9366 -0.0011 -6.0E-4 0.0016 -0.569 -0.31 0.879 -0.203 -0.111 0.314 -0.19 -0.104 0.293 31 H 1 0.7878 0.5933 0.1657 -0.531 0.7904 -0.3054 -0.3122 0.1526 0.9377 -9.0E-4 -7.0E-4 0.0016 -0.461 -0.377 0.838 -0.165 -0.135 0.299 -0.154 -0.126 0.28 32 H 1 0.7172 0.685 0.1282 0.6801 -0.6478 -0.3433 0.1522 -0.3334 0.9304 -9.0E-4 -7.0E-4 0.0016 -0.467 -0.377 0.844 -0.167 -0.134 0.301 -0.156 -0.126 0.281 33 H 1 0.049 0.6627 0.7473 0.9976 -0.0694 -0.0039 0.0492 0.7457 -0.6645 -0.0114 -0.0011 0.0125 -6.085 -0.597 6.682 -2.171 -0.213 2.384 -2.03 -0.199 2.229 34 H 1 PT712.600S 2024-07-31T20:52:06.000 -10.18516 -10.18515 -10.18421 -10.18420 -10.18385 -10.18385 -10.18322 -10.18322 -10.18273 -10.18271 -10.18011 -10.18006 -10.17790 -10.17789 -10.17098 -0.90627 -0.87313 -0.84777 -0.82142 -0.79418 -0.77279 -0.76095 -0.75499 -0.71881 -0.70877 -0.68066 -0.63853 -0.62206 -0.60570 -0.59452 -0.57594 -0.56998 -0.52853 -0.51452 -0.50386 -0.47827 -0.47823 -0.46400 -0.45133 -0.45090 -0.43739 -0.43058 -0.42936 -0.42680 -0.42038 -0.41782 -0.40732 -0.39263 -0.37781 -0.37616 -0.36498 -0.36148 -0.36122 -0.34944 -0.33820 -0.33262 -0.32155 -0.29990 -0.27063 -0.26726 -0.25898 -0.21146 -0.19521 -0.04791 -0.02723 -0.02547 -0.01306 0.00063 0.01005 0.01218 0.01847 0.02233 0.02539 0.02589 0.03106 0.03870 0.04076 0.04454 0.04729 0.04978 0.05335 0.06086 0.06482 0.06587 0.07028 0.07298 0.07972 0.08709 0.08865 0.09294 0.09898 0.10190 0.10599 0.11369 0.11858 0.12065 0.12346 0.12775 0.12836 0.13183 0.13376 0.14213 0.14388 0.14773 0.15095 0.15449 0.15669 0.16088 0.16117 0.16478 0.16840 0.17314 0.17469 0.17795 0.18102 0.18529 0.18671 0.18791 0.18954 0.19380 0.19573 0.19721 0.20006 0.20245 0.20689 0.21069 0.21088 0.21283 0.22553 0.22699 0.22917 0.23400 0.23491 0.23715 0.23830 0.24030 0.24184 0.24334 0.24919 0.25003 0.25532 0.25703 0.26129 0.26388 0.26613 0.26678 0.27663 0.27682 0.28422 0.28689 0.29056 0.29155 0.29386 0.29443 0.29976 0.30370 0.30671 0.31206 0.31657 0.32428 0.33060 0.33333 0.33782 0.33964 0.34253 0.34691 0.35239 0.36049 0.36530 0.38090 0.38665 0.39461 0.41170 0.42060 0.43499 0.44783 0.45347 0.46928 0.47441 0.48919 0.49944 0.51305 0.52420 0.52651 0.53121 0.53729 0.54091 0.54822 0.55066 0.56034 0.56218 0.56452 0.56515 0.57107 0.57507 0.58355 0.58752 0.58929 0.59268 0.59623 0.59996 0.60365 0.61366 0.61845 0.62148 0.62883 0.63748 0.64215 0.64797 0.65294 0.66151 0.66203 0.67019 0.67453 0.67992 0.68193 0.69096 0.69399 0.70020 0.70444 0.70625 0.70660 0.71263 0.72095 0.72438 0.73247 0.73371 0.74239 0.74517 0.74996 0.75425 0.76771 0.77256 0.77973 0.78463 0.79033 0.80282 0.80946 0.82154 0.82420 0.82615 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3.21246 3.23846 3.25600 3.27659 3.29926 3.34157 3.36018 3.37162 3.42983 3.45069 3.46354 3.47163 3.51041 3.53933 3.54088 3.57695 3.57731 3.58730 3.61950 3.65907 3.67630 3.71525 3.79943 3.80497 3.82352 3.94179 3.98455 4.02428 4.02725 4.04372 4.08438 4.13522 4.14750 4.20441 4.24492 4.32038 4.48025 4.54731 4.77215 4.78358 4.84735 4.85582 23.48702 23.68116 23.76646 23.82592 23.88456 23.89391 23.90862 23.93308 23.95459 23.97972 24.00524 24.05254 24.10315 24.10672 24.14573 24.14923 24.15941 24.18650 24.19979 24.20122 0.0322 0.0379 1.8618 1.8625 -122.7872 -107.5530 -94.5858 -2.7524 0.1566 0.2023 -14.4785 0.7556 13.7229 -2.7524 0.1566 0.2023 -0.4794 -0.4089 25.8641 0.5377 0.5136 19.8351 0.9350 1.0659 -9.0706 -13.3092 -288.4633 -2393.4126 -5009.9024 -34.8061 -2.5863 5.5420 -2.3405 3.8948 5.5544 -525.4101 -1035.7093 -1282.1400 3.2834 3.1134 -34.0315 GINC-KIMIK2228 EGARCIAP 2024-07-31T00:00:00.000 0 Ground state with non equilibrium solvation 0 2 Version=EM64L-G09RevD.01 HF=-771.3695579 S2=0.767517 S2-1=0. 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