Gaussian 09 GINC-KIMIK2229 EGARCIAP S1 opt EM64L-G09RevD.01 15-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 40 40 (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=gd3 scf=maxcyc=512 232.19529999999992 0 2 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:.0045,.001,1.5223;.0396,-1.3006,.9281;.4166,-1.5861,-.412;-.2775,-2.4356,1.7242;.4371,-2.8765,-.9179;.7423,-.7806,-1.0603;-.2648,-3.7274,1.2291;-.5601,-2.2795,2.7634;.0922,-3.9947,-.1181;.7417,-3.0163,-1.9485;-.5364,-4.5383,1.8946;.0035,1.2978,.9164;.2739,2.4397,1.7196;-.3072,1.5729,-.4427;.2885,3.7272,1.2132;.4863,2.294,2.7769;-.2992,2.8588,-.9602;-.6144,.764,-1.0958;.0259,3.9813,-.158;-.5689,2.9917,-2.0013;-.4398,-6.3716,.1683;.2859,-5.4882,-2.0523;-1.5093,-6.2237,.3855;.0884,-6.4801,1.1228;-.5162,-5.0121,-2.6378;1.2446,-5.0862,-2.4006;.1249,-5.2865,-.6201;.0826,5.2633,-.6847;-.4155,5.5007,-2.0314;.1621,6.4002,.2208;-1.4873,5.2682,-2.1351;.1356,4.8983,-2.7623;-.7019,6.4612,.9013;1.0719,6.3524,.83;.5062,4.5452,1.8899;-.3265,-7.3091,-.3787;.2802,-6.5579,-2.267;.2056,7.3208,-.3636;-.2647,6.5504,-2.2893;-.0249,.0054,2.6118; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-257127.inp" -scrdir="/scratch/" nprocshared=36 mem=41GB chk=FLUOar2dmn2_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 36 37 38 39 40 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4313 1.4312 1.09 1.4211 1.4222 1.3861 1.0841 1.3835 1.0882 1.4174 1.0837 1.4191 1.0837 1.3863 1.4221 1.4211 1.3836 1.0882 1.3862 1.0841 1.4191 1.0837 1.4174 1.0837 1.3872 1.1013 1.0963 1.4553 1.0912 1.1013 1.0964 1.4552 1.0911 1.4553 1.4556 1.1016 1.0959 1.0914 1.1015 1.096 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 130.4087 114.7888 114.8024 125.4999 119.2051 115.2574 122.3508 119.6246 117.9728 122.8743 118.5535 118.5626 121.6619 118.1203 120.211 121.1935 118.4656 120.3408 116.6333 121.6735 121.6836 119.2309 125.4796 115.2308 122.8581 118.5772 118.5629 122.3683 119.5811 117.9682 121.2185 118.4223 120.3592 121.6488 118.0923 120.2488 116.5858 121.6545 121.7596 108.0313 112.5506 108.3602 111.0089 107.5401 109.1914 108.0294 112.5027 108.3833 111.0139 107.5484 109.2073 119.3069 119.2191 118.2107 119.2176 119.1995 117.8336 112.6888 110.8158 109.1653 108.0876 108.3757 107.5489 112.6272 110.9211 109.1402 108.0726 108.3807 107.5405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 40 40 2 2 40 40 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 38 16.8235 -165.5207 -163.0911 14.5648 -165.579 17.3478 14.3355 -162.7377 179.4844 2.1577 1.7467 -175.5799 -179.864 1.2837 -1.974 179.1737 -0.5775 -179.6306 176.7912 -2.2618 1.0205 -178.8838 179.8727 -0.0315 -0.4822 -179.3744 178.5513 -0.3409 0.2678 179.1598 -179.8297 -0.9377 -170.2124 -10.9688 10.9513 170.1949 -179.8268 0.6701 -2.4613 178.0355 179.4358 2.8054 2.2593 -174.3712 0.1949 -179.819 179.6981 -0.3157 0.2003 -178.645 176.8825 -1.9627 2.3121 -177.7823 -177.6738 2.2318 -2.5091 177.5854 176.3116 -3.5939 -169.5116 -11.7814 10.3891 168.1194 59.6321 -99.8197 -61.5998 138.9484 -179.992 20.5562 -59.0834 100.3868 62.1161 -138.4136 -179.4685 -19.9983 61.239 -60.0232 -178.2939 -96.7929 141.9449 23.6742 -59.9757 61.3 179.608 98.0603 -140.664 -22.356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 0.10000e-02 0.10000e-05 F 40 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= 466 RedAO= T EigKep= 1.26D-06 NBF= 466 NBsUse= 463 1.00D-06 EigRej= 8.80D-07 NBFU= 463 Berny optimization. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00620 0.00785 0.00974 0.01003 0.01251 0.01460 0.01662 0.01675 0.01708 0.01781 0.01792 0.01842 0.01857 0.01864 0.01872 0.01928 0.01976 0.01982 0.01994 0.02018 0.02056 0.02058 0.02065 0.02114 0.02124 0.02142 0.02145 0.02331 0.07226 0.07234 0.07268 0.07286 0.07534 0.07553 0.07571 0.07583 0.15816 0.15950 0.15977 0.15984 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16081 0.16146 0.16169 0.16793 0.17511 0.21826 0.21987 0.22835 0.22899 0.23087 0.23661 0.23981 0.24021 0.24160 0.24871 0.24925 0.25642 0.27218 0.33507 0.33515 0.33523 0.33620 0.33841 0.34039 0.34069 0.34099 0.34249 0.34659 0.34666 0.34677 0.34772 0.34921 0.35020 0.35121 0.35332 0.35503 0.35550 0.35555 0.35785 0.36985 0.37328 0.37531 0.37546 0.38265 0.39404 0.39706 0.39778 0.40799 0.40861 0.41585 0.42186 0.42500 0.42532 0.44809 0.45969 0.47575 0.48227 0.49034 0.52499 0.53069 0.56785 -2.20958558e-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 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.66694 2.66699 2.05765 2.72145 2.72088 2.59739 2.04338 2.58267 2.05329 2.68357 2.04690 2.70323 2.04638 2.60820 2.72032 2.72157 2.58288 2.05337 2.59759 2.04356 2.70342 2.04630 2.68328 2.04690 2.60958 2.07618 2.06625 2.74351 2.05797 2.07677 2.06662 2.74174 2.05789 2.74181 2.74345 2.07730 2.06588 2.05835 2.07677 2.06552 2.05819 2.27785 2.00267 2.00267 2.20267 2.08004 1.99912 2.13486 2.08868 2.05876 2.14961 2.06001 2.07347 2.13068 2.05859 2.09387 2.11798 2.06784 2.09735 2.03335 2.12902 2.12062 2.08039 2.20244 1.99865 2.14944 2.06020 2.07352 2.13492 2.08803 2.05882 2.11820 2.06724 2.09774 2.13063 2.05825 2.09415 2.03258 2.12092 2.12964 1.89104 1.95480 1.89320 1.93875 1.87873 1.90525 1.89013 1.95444 1.89383 1.93682 1.88003 1.90663 2.09065 2.08663 2.06070 2.08609 2.08974 2.05386 1.95657 1.93462 1.90604 1.89087 1.89356 1.88020 1.95655 1.93742 1.90432 1.89168 1.89312 1.87866 0.26192 -2.93876 -2.87971 0.20280 -2.94266 0.26545 0.19897 -2.87611 3.12036 0.02492 0.03547 -3.05997 -3.12521 0.03121 -0.03602 3.12040 -0.00792 -3.13867 3.08827 -0.04247 0.00870 -3.12656 3.13535 0.00009 -0.02112 -3.14149 3.10941 -0.01096 0.02075 3.14123 -3.12728 -0.00680 -2.97098 -0.15385 0.19289 3.01002 -3.13298 0.01681 -0.05038 3.09941 3.12654 0.04313 0.04876 -3.03465 0.00560 -3.13558 3.13894 -0.00225 -0.00267 -3.12531 3.08166 -0.04098 0.04232 -3.08902 -3.09968 0.05216 -0.04380 3.08749 3.07846 -0.07344 -2.98888 -0.20064 0.16354 2.95178 1.06483 -1.75705 -1.05241 2.40889 -3.12141 0.33988 -1.07255 1.75010 1.04192 -2.41862 3.11222 -0.34832 1.10326 -1.01207 -3.08088 -1.69215 2.47571 0.40690 -1.08468 1.03366 3.10119 1.70998 -2.45488 -0.38734 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00027 0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00004 -0.00029 0.00003 -0.00029 0.00003 -0.00030 0.00014 0.00047 0.00013 0.00046 0.00015 0.00048 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00007 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00009 0.00007 0.00014 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00014 0.00015 0.00010 0.00012 0.00001 0.00003 0.00004 0.00006 0.00022 0.00026 0.00020 0.00024 -0.00020 -0.00020 -0.00019 -0.00019 -0.00006 0.00000 -0.00010 -0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00011 -0.00022 -0.00017 -0.00027 0.00012 0.00023 0.00016 0.00026 -0.00054 0.00052 -0.00065 0.00041 0.00013 0.00011 0.00011 0.00009 -0.00012 -0.00014 -0.00011 -0.00012 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00005 0.00003 -0.00004 -0.00007 -0.00005 -0.00008 0.00004 0.00007 0.00006 0.00009 -0.00015 0.00011 -0.00018 0.00008 0.00008 -0.00095 0.00009 -0.00094 0.00007 -0.00097 0.00003 0.00106 0.00000 0.00104 0.00005 0.00109 0.00008 0.00009 0.00007 -0.00019 -0.00018 -0.00019 -0.00009 -0.00010 -0.00010 0.00016 0.00016 0.00016 2.66696 2.66701 2.05766 2.72147 2.72083 2.59738 2.04339 2.58267 2.05329 2.68358 2.04690 2.70325 2.04638 2.60813 2.72028 2.72158 2.58288 2.05338 2.59759 2.04356 2.70344 2.04630 2.68328 2.04691 2.60955 2.07616 2.06626 2.74350 2.05797 2.07676 2.06664 2.74173 2.05788 2.74181 2.74345 2.07730 2.06589 2.05835 2.07677 2.06553 2.05819 2.27783 2.00268 2.00268 2.20261 2.08008 1.99915 2.13485 2.08865 2.05880 2.14960 2.06001 2.07348 2.13066 2.05861 2.09386 2.11797 2.06786 2.09734 2.03336 2.12901 2.12062 2.08040 2.20240 1.99867 2.14944 2.06020 2.07352 2.13491 2.08802 2.05885 2.11820 2.06725 2.09774 2.13063 2.05826 2.09415 2.03258 2.12092 2.12963 1.89104 1.95477 1.89321 1.93877 1.87874 1.90525 1.89013 1.95440 1.89383 1.93684 1.88005 1.90664 2.09074 2.08670 2.06084 2.08610 2.08978 2.05389 1.95656 1.93462 1.90604 1.89087 1.89356 1.88021 1.95653 1.93742 1.90431 1.89168 1.89313 1.87866 0.26205 -2.93861 -2.87961 0.20292 -2.94265 0.26548 0.19901 -2.87605 3.12058 0.02518 0.03567 -3.05973 -3.12541 0.03102 -0.03621 3.12022 -0.00798 -3.13867 3.08818 -0.04251 0.00873 -3.12656 3.13538 0.00008 -0.02123 3.14148 3.10925 -0.01123 0.02087 3.14146 -3.12713 -0.00654 -2.97152 -0.15332 0.19224 3.01043 -3.13285 0.01692 -0.05027 3.09951 3.12641 0.04299 0.04865 -3.03477 0.00556 -3.13561 3.13891 -0.00226 -0.00263 -3.12529 3.08171 -0.04094 0.04229 -3.08908 -3.09973 0.05208 -0.04376 3.08756 3.07852 -0.07335 -2.98903 -0.20053 0.16335 2.95185 1.06492 -1.75801 -1.05231 2.40795 -3.12135 0.33891 -1.07252 1.75116 1.04192 -2.41758 3.11227 -0.34724 1.10333 -1.01198 -3.08081 -1.69233 2.47553 0.40670 -1.08477 1.03356 3.10109 1.71014 -2.45471 -0.38718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001526 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.117732e-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 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4113 1.4113 1.0889 1.4401 1.4398 1.3745 1.0813 1.3667 1.0866 1.4201 1.0832 1.4305 1.0829 1.3802 1.4395 1.4402 1.3668 1.0866 1.3746 1.0814 1.4306 1.0829 1.4199 1.0832 1.3809 1.0987 1.0934 1.4518 1.089 1.099 1.0936 1.4509 1.089 1.4509 1.4518 1.0993 1.0932 1.0892 1.099 1.093 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 130.511 114.7443 114.7447 126.2038 119.1776 114.5412 122.3183 119.6728 117.9582 123.1638 118.0297 118.8012 122.0789 117.9485 119.9697 121.3511 118.4785 120.1694 116.5022 121.9837 121.5026 119.1973 126.1905 114.5141 123.1539 118.0405 118.804 122.3222 119.6353 117.9618 121.3642 118.444 120.1918 122.0758 117.929 119.9862 116.4582 121.5196 122.0195 108.3488 112.0016 108.4726 111.0824 107.6431 109.1628 108.2967 111.9811 108.5085 110.9717 107.7176 109.2418 119.7855 119.5552 118.0693 119.5241 119.7334 117.6778 112.1032 110.8458 109.2081 108.3386 108.4929 107.7273 112.1018 111.0059 109.1093 108.3852 108.4678 107.6392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 40 40 2 2 40 40 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 15.0067 -168.3785 -164.9954 11.6194 -168.6021 15.2091 11.4 -164.7888 178.7833 1.4276 2.0323 -175.3233 -179.0614 1.7885 -2.0639 178.786 -0.4538 -179.8324 176.9451 -2.4335 0.4986 -179.1388 179.6425 0.0051 -1.2101 180.0058 178.1563 -0.6279 1.1886 179.9791 -179.1801 -0.3896 -170.2244 -8.8149 11.0517 172.4613 -179.5064 0.9634 -2.8864 177.5834 179.1373 2.4713 2.7936 -173.8724 0.321 -179.6557 179.8478 -0.1288 -0.1529 -179.0669 176.5662 -2.3477 2.4249 -176.9877 -177.5988 2.9886 -2.5094 176.9 176.3828 -4.2078 -171.2502 -11.496 9.37 169.1243 61.0105 -100.6718 -60.2986 138.0192 -178.8439 19.4738 -61.4525 100.2731 59.6974 -138.5769 178.317 -19.9574 63.2121 -57.9874 -176.5216 -96.9528 141.8477 23.3135 -62.1475 59.2241 177.685 97.9744 -140.654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0236365156 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 0 0 0 0 0 232.19529999999992 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12.860766 12.366637 12.733503 12.957837 12.054056 12.162571 11.877064 2.125087 3.081929 1.098980 3.328568 4.051583 0.000000 6.436726 7.677092 8.061691 8.892454 9.410235 7.415588 10.126671 8.927623 10.416094 9.796381 11.000729 5.149170 4.054078 5.115792 2.747819 4.504819 4.147976 6.125692 2.760458 4.682553 12.799547 12.223742 12.820435 12.817231 12.036983 11.884532 11.748421 2.107129 3.325336 1.093029 4.046387 3.976132 1.777697 0.000000 4.568543 5.914209 6.566509 6.998262 7.940572 6.140213 8.296825 6.911836 8.771213 8.507032 9.095474 3.432487 2.109646 3.872725 1.082855 2.406103 3.416156 4.951304 2.185695 4.332033 11.065637 10.793149 11.032444 11.015392 10.664006 10.569804 10.140477 2.708412 4.141888 2.525768 4.555333 4.671420 2.502784 2.153187 0.000000 7.539636 6.160226 5.760096 5.291724 4.526911 6.634992 3.927262 5.921905 3.343888 4.688144 3.591890 8.682200 9.975314 8.887068 11.147096 10.109366 10.189504 8.132048 11.296800 10.451754 1.089032 2.534537 1.775182 1.761632 3.202432 3.381203 2.081275 12.583339 12.935875 13.724447 12.793149 12.458912 13.837924 13.757720 12.072856 0.000000 7.564685 6.160092 5.297276 5.752507 3.924019 5.905569 4.532168 6.645142 3.342030 3.586072 4.694578 8.463988 9.846874 8.359697 10.862361 10.183487 9.538721 7.480719 10.768053 9.616957 2.537047 1.088986 3.211608 3.377307 1.775802 1.762593 2.081416 11.950037 12.112931 13.211900 11.999422 11.497508 13.452174 13.306924 11.862177 2.107024 0.000000 7.541150 8.688011 8.903093 9.975645 10.207539 8.153532 11.151210 10.101634 11.309694 10.475463 12.072879 6.161795 5.291823 5.761120 3.926096 5.921626 4.527205 6.634610 3.343537 4.688036 13.709920 12.935929 13.681045 13.847975 12.619075 12.603754 12.601861 2.080661 2.534362 1.089146 3.180947 3.396710 1.775476 1.761371 3.589575 14.632281 14.023574 0.000000 7.565196 8.464992 8.362499 9.845983 9.542968 7.480701 10.863348 10.178461 10.773288 9.620448 11.860793 6.160698 5.753643 5.296706 4.533104 6.646728 3.922856 5.904122 3.341893 3.584040 13.169526 12.079739 13.151421 13.460070 11.646270 11.719655 11.964427 2.081211 1.089233 2.539749 1.776055 1.762585 3.203043 3.388233 4.696576 14.005887 13.149156 2.113861 0.000000 1.088863 2.112764 3.454566 2.592799 4.568295 3.855992 3.955021 2.328205 4.825599 5.517209 4.594431 2.112793 2.592701 3.454249 3.955644 2.326591 4.568724 3.853740 4.827132 5.516504 6.813099 7.194898 6.755783 6.618089 7.278769 7.223056 6.176385 6.180037 7.191200 6.807363 7.255591 7.230753 6.728314 6.625880 4.594007 7.876425 8.158652 7.873475 8.158586 0.000000 1.2783349 0.1204724 0.1111687 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= 453 453 453 453 453 MxSgAt= 40 MxSgA2= 40. 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= 466 RedAO= T EigKep= 1.04D-06 NBF= 466 NBsUse= 463 1.00D-06 EigRej= 7.90D-07 NBFU= 463 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= 453 453 453 453 453 MxSgAt= 40 MxSgA2= 40. 1 0.8150 1 2.242-?Sym 2.6114 474.79 0.1156 1.006 -769.452408568 2 2.335-?Sym 3.0256 409.78 0.0322 1.113 3 2.351-?Sym 3.0921 400.97 0.0143 1.132 4 2.184-?Sym 3.2765 378.41 1.2379 0.942 5 2.654-?Sym 3.4265 361.84 0.0056 1.511 6 2.162-?Sym 3.8336 323.42 0.0161 0.918 7 3.022-?Sym 4.0618 305.25 0.0393 2.033 8 2.323-?Sym 4.1869 296.12 0.0022 1.099 9 2.692-?Sym 4.2271 293.31 0.0017 1.562 10 2.716-?Sym 4.2562 291.30 0.0040 1.595 11 2.492-?Sym 4.2787 289.77 0.0027 1.303 12 3.113-?Sym 4.3645 284.08 0.0478 2.173 13 2.350-?Sym 4.4853 276.42 0.0376 1.130 14 2.277-?Sym 4.6014 269.45 0.0141 1.046 15 2.758-?Sym 4.6596 266.08 0.0452 1.652 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=6.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.53D-04 Max=1.16D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=1.74D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.75D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.81D-05 Max=5.81D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.77D-05 Max=3.37D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.03D-05 Max=1.47D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-05 Max=5.65D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.48D-06 Max=2.88D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.91D-06 Max=1.59D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-06 Max=9.84D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.69D-07 Max=1.80D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-07 Max=5.89D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.28D-08 Max=2.15D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.55D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.15D-08 Max=1.22D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.08D-08 Max=7.49D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.54D-09 Max=3.41D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.29D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.09D-09 Max=4.14D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=5.40D-10 Max=2.97D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.38D-10 Max=9.29D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.55D-11 Max=4.69D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.18D-11 Max=1.99D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=2.83D-11 Max=8.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 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 36 37 38 39 40 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 0.00091 0.02449 -0.01037 -0.01072 0.00827 0.00044 0.01027 0.00050 -0.00541 -0.00145 -0.00174 0.02432 -0.01062 -0.01019 0.01023 0.00050 0.00804 0.00042 -0.00496 -0.00141 -0.00273 -0.00272 0.00280 0.00183 0.00281 0.00188 0.02463 0.02541 -0.00262 -0.00255 0.00281 0.00168 0.00271 0.00174 -0.00172 0.00008 0.00007 0.00006 0.00009 0.00103 1.01801 27.53306 -11.65641 -12.05030 9.30024 1.96412 11.54641 2.25574 -6.07836 -6.46346 -7.78854 27.34492 -11.93936 -11.45228 11.50137 2.21887 9.03812 1.85514 -5.57279 -6.28649 -3.07222 -3.06224 12.52536 8.16936 12.54762 8.38408 7.95871 8.21035 -2.94353 -2.86783 12.56277 7.52419 12.10984 7.77627 -7.69906 0.34223 0.31708 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-18.508 38.368 -7.086 -6.604 13.691 -6.624 -6.174 12.798 12 C 13 0.9751 -0.0155 -0.2212 0.2079 -0.2826 0.9364 0.0771 0.9591 0.2723 -0.0394 0.0126 0.0268 -5.284 1.689 3.596 -1.886 0.603 1.283 -1.763 0.563 1.199 13 C 13 0.9445 -0.1883 -0.2691 0.2942 0.849 0.4388 0.1458 -0.4937 0.8573 -0.0345 0.011 0.0235 -4.625 1.472 3.153 -1.65 0.525 1.125 -1.543 0.491 1.052 14 C 13 0.1283 -0.4635 0.8767 0.1902 0.8791 0.4369 0.9733 -0.1107 -0.201 -0.0559 -0.0514 0.1074 -7.508 -6.903 14.411 -2.679 -2.463 5.142 -2.504 -2.303 4.807 15 C 13 0.9872 -0.1364 -0.0822 -0.0137 -0.5866 0.8098 0.1587 0.7983 0.581 -0.0045 -0.002 0.0064 -2.387 -1.041 3.428 -0.852 -0.371 1.223 -0.796 -0.347 1.143 16 H 1 0.1989 0.9196 0.3389 0.19 -0.3754 0.9072 0.9614 -0.116 -0.2494 -0.0448 -0.0413 0.0861 -6.016 -5.536 11.552 -2.147 -1.975 4.122 -2.007 -1.846 3.853 17 C 13 0.9814 0.1003 -0.1638 -0.0452 0.9496 0.3103 0.1866 -0.2971 0.9364 -0.0048 -0.0013 0.0061 -2.565 -0.715 3.28 -0.915 -0.255 1.17 -0.856 -0.239 1.094 18 H 1 0.2955 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0.0025 -1.024 -0.33 1.354 -0.365 -0.118 0.483 -0.342 -0.11 0.452 25 H 1 0.8763 -0.1013 0.471 0.1934 0.9694 -0.1512 -0.4413 0.2236 0.869 -0.0022 -8.0E-4 0.003 -1.173 -0.422 1.595 -0.419 -0.151 0.569 -0.391 -0.141 0.532 26 H 1 -0.2926 -0.3696 0.8819 0.0784 0.9099 0.4074 0.953 -0.1884 0.2372 -0.1279 -0.1253 0.2533 -4.935 -4.834 9.768 -1.761 -1.725 3.486 -1.646 -1.612 3.258 27 N 14 0.2309 0.393 0.8901 -0.0694 0.9191 -0.3878 0.9705 -0.0277 -0.2395 -0.1241 -0.1215 0.2456 -4.788 -4.684 9.472 -1.708 -1.671 3.38 -1.597 -1.562 3.16 28 N 14 0.7561 -0.2808 -0.5911 0.4165 0.9032 0.1037 0.5048 -0.3246 0.7999 -0.0027 -0.0018 0.0045 -0.357 -0.247 0.604 -0.128 -0.088 0.216 -0.119 -0.082 0.202 29 C 13 0.9835 0.1008 0.1505 -0.0792 -0.5077 0.8579 -0.1629 0.8556 0.4913 -0.0028 -0.0019 0.0047 -0.376 -0.255 0.631 -0.134 -0.091 0.225 -0.126 -0.085 0.211 30 C 13 -0.6079 0.3631 0.7061 0.5296 0.848 0.0199 0.5915 -0.3861 0.7078 -0.0018 -7.0E-4 0.0025 -0.959 -0.357 1.316 -0.342 -0.127 0.47 -0.32 -0.119 0.439 31 H 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-0.0016 0.0033 -0.902 -0.837 1.739 -0.322 -0.299 0.621 -0.301 -0.279 0.58 38 H 1 -0.2843 0.6618 0.6937 0.9409 0.3314 0.0694 0.1839 -0.6725 0.7169 -0.0017 -0.0016 0.0032 -0.883 -0.842 1.726 -0.315 -0.301 0.616 -0.295 -0.281 0.576 39 H 1 -2.66103164e-01 -2.31237647e-02 -1.31512481e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 6 6 1 1 1 1 7 7 6 6 1 1 1 1 1 1 1 1 1 1 0.000433138 -0.000123246 -0.007510474 -0.002963292 0.024642725 0.009998829 0.004110487 -0.010990961 -0.017077395 -0.002769057 -0.022039752 0.003201772 0.001226958 0.011951211 0.001942036 -0.000671643 -0.001022273 0.000371045 -0.000747698 0.012502220 0.011604303 0.000159242 -0.000242844 -0.001324837 0.000878629 -0.005913318 -0.006350022 -0.000133516 0.000387160 0.000584678 0.000206728 0.000809081 -0.000052848 0.002637407 -0.024414914 0.010415230 0.002131847 0.021944147 0.003134796 -0.003436825 0.010802703 -0.017323547 0.001229149 -0.012485806 0.011561172 -0.000225389 0.000223009 -0.001274736 -0.000482518 -0.011840243 0.001849868 0.000463438 0.001041257 0.000421321 -0.001527336 0.005997690 -0.006425650 0.000372479 -0.000384736 0.000507343 0.000751248 -0.000940073 0.000082948 0.000970873 -0.000906520 0.000084142 0.001611622 0.000548730 -0.001175666 -0.000579820 0.000459036 -0.001729062 0.000574346 -0.000545072 0.001881471 -0.001448779 -0.000555831 0.000996187 -0.002783213 0.002109114 0.000073422 -0.002568230 -0.001454896 0.001401958 0.001219024 0.000576951 -0.000340833 0.001071505 0.000647575 -0.000392839 0.001495497 0.000238448 0.001392134 -0.000648015 0.000797676 0.001397127 0.000742395 -0.000846218 -0.001750266 -0.001368302 -0.000171158 -0.001194383 0.000108673 -0.000828256 -0.000139371 0.000017891 0.001318275 0.000489145 -0.000012557 0.001264989 0.000545234 -0.000031673 -0.001294671 0.000499079 -0.000063352 -0.001272018 0.000597537 0.000048641 0.000010812 -0.000970850 0.024642725 0.006089477 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.8224 1 2.192-?Sym 2.4843 499.07 0.0953 0.951 -769.454673787 2 2.297-?Sym 2.9746 416.81 0.0345 1.069 3 2.270-?Sym 3.0657 404.42 0.2266 1.038 4 2.209-?Sym 3.1577 392.64 1.0890 0.970 5 2.673-?Sym 3.4078 363.82 0.0045 1.536 6 2.156-?Sym 3.7434 331.21 0.0137 0.912 7 2.337-?Sym 4.0789 303.96 0.0159 1.115 8 2.843-?Sym 4.1040 302.10 0.0411 1.771 9 2.226-?Sym 4.1829 296.41 0.0101 0.989 10 2.728-?Sym 4.2567 291.27 0.0037 1.610 11 2.750-?Sym 4.2929 288.81 0.0044 1.640 12 2.426-?Sym 4.4316 279.77 0.0226 1.222 13 3.274-?Sym 4.4551 278.30 0.0151 2.430 14 2.258-?Sym 4.5064 275.13 0.0163 1.025 15 2.303-?Sym 4.6338 267.56 0.0058 1.076 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.04D-03 Max=6.03D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.53D-04 Max=9.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.93D-04 Max=1.56D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=1.88D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.25D-05 Max=5.45D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=3.06D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.00D-05 Max=1.59D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.83D-06 Max=3.98D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.25D-06 Max=2.90D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.63D-06 Max=1.52D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.54D-07 Max=1.52D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.47D-07 Max=4.55D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.04D-08 Max=2.19D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.67D-08 Max=1.73D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.95D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.78D-09 Max=6.68D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.92D-09 Max=2.10D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.94D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.03D-09 Max=4.34D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.41D-10 Max=2.50D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.34D-10 Max=9.26D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.67D-11 Max=3.79D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.91D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=2.89D-11 Max=8.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8253 1 2.183-?Sym 2.4462 506.84 0.0717 0.942 -769.454312876 2 2.301-?Sym 2.9998 413.31 0.0380 1.073 3 2.204-?Sym 3.0285 409.39 0.5326 0.965 4 2.245-?Sym 3.1189 397.52 0.8502 1.010 5 2.698-?Sym 3.3887 365.87 0.0028 1.570 6 2.153-?Sym 3.7054 334.61 0.0192 0.909 7 2.267-?Sym 4.0407 306.84 0.0092 1.034 8 2.823-?Sym 4.1128 301.46 0.0470 1.743 9 2.230-?Sym 4.1671 297.53 0.0152 0.993 10 2.746-?Sym 4.2843 289.39 0.0032 1.635 11 2.755-?Sym 4.2993 288.38 0.0033 1.648 12 2.371-?Sym 4.4092 281.20 0.0175 1.155 13 2.287-?Sym 4.4686 277.46 0.0140 1.058 14 3.288-?Sym 4.4930 275.95 0.0115 2.452 15 2.237-?Sym 4.6107 268.90 0.0018 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.03D-03 Max=5.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.69D-04 Max=7.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.75D-04 Max=1.58D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=1.71D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.91D-05 Max=5.10D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.90D-05 Max=2.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.96D-05 Max=1.59D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.92D-06 Max=3.43D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.91D-06 Max=2.82D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.30D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-06 Max=9.48D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.51D-07 Max=1.60D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-07 Max=3.74D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.27D-08 Max=2.08D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.88D-08 Max=1.61D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.90D-08 Max=8.39D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.21D-09 Max=6.62D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.60D-09 Max=1.83D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.06D-09 Max=1.23D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.22D-09 Max=6.48D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=6.36D-10 Max=3.19D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.66D-10 Max=1.37D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.27D-11 Max=5.36D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.92D-11 Max=3.19D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.16D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.64D-11 Max=3.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8235 1 2.189-?Sym 2.4705 501.86 0.0861 0.948 -769.454921908 2 2.299-?Sym 2.9842 415.47 0.0354 1.071 3 2.245-?Sym 3.0518 406.26 0.3288 1.010 4 2.222-?Sym 3.1420 394.60 1.0141 0.984 5 2.682-?Sym 3.4011 364.54 0.0038 1.549 6 2.155-?Sym 3.7285 332.54 0.0155 0.911 7 2.287-?Sym 4.0646 305.04 0.0110 1.057 8 2.857-?Sym 4.1076 301.84 0.0459 1.790 9 2.222-?Sym 4.1767 296.85 0.0121 0.984 10 2.738-?Sym 4.2676 290.52 0.0034 1.624 11 2.752-?Sym 4.2953 288.65 0.0039 1.643 12 2.383-?Sym 4.4237 280.27 0.0209 1.170 13 3.275-?Sym 4.4682 277.48 0.0122 2.431 14 2.301-?Sym 4.4931 275.95 0.0164 1.074 15 2.255-?Sym 4.6253 268.06 0.0024 1.021 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.04D-03 Max=5.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.21D-04 Max=8.88D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.86D-04 Max=1.57D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.56D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.10D-05 Max=5.30D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.13D-05 Max=3.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.98D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.49D-06 Max=3.86D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.13D-06 Max=2.89D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.50D-06 Max=1.47D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.20D-06 Max=9.88D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.52D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-07 Max=3.51D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.08D-08 Max=2.39D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.74D-08 Max=1.70D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.93D-08 Max=8.08D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.62D-09 Max=6.77D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.19D-09 Max=1.71D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.01D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.10D-09 Max=5.03D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=5.21D-10 Max=2.29D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.47D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.81D-11 Max=4.52D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.32D-11 Max=2.29D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.13D-11 Max=1.01D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.69D-11 Max=3.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8237 1 2.184-?Sym 2.4670 502.58 0.0907 0.943 -769.455000652 2 2.295-?Sym 2.9790 416.19 0.0358 1.067 3 2.238-?Sym 3.0560 405.71 0.3738 1.003 4 2.233-?Sym 3.1461 394.08 0.9772 0.997 5 2.681-?Sym 3.4084 363.76 0.0041 1.546 6 2.154-?Sym 3.7318 332.24 0.0151 0.910 7 2.289-?Sym 4.0645 305.04 0.0109 1.060 8 2.868-?Sym 4.1046 302.06 0.0432 1.806 9 2.220-?Sym 4.1763 296.87 0.0110 0.982 10 2.719-?Sym 4.2578 291.19 0.0033 1.598 11 2.740-?Sym 4.2921 288.87 0.0051 1.627 12 2.383-?Sym 4.4255 280.16 0.0209 1.170 13 3.287-?Sym 4.4619 277.88 0.0128 2.450 14 2.273-?Sym 4.4941 275.88 0.0170 1.042 15 2.254-?Sym 4.6265 267.99 0.0025 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.04D-03 Max=5.88D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.28D-04 Max=8.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.87D-04 Max=1.58D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.58D-04 Max=1.87D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.12D-05 Max=5.31D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.15D-05 Max=3.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.98D-05 Max=1.59D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.54D-06 Max=3.92D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.12D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.53D-06 Max=1.49D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.00D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.52D-07 Max=1.55D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-07 Max=4.18D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.99D-08 Max=2.35D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.59D-08 Max=1.50D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.80D-08 Max=8.98D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.65D-09 Max=6.10D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.77D-09 Max=1.66D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.87D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.07D-09 Max=5.06D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=5.07D-10 Max=2.70D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.45D-10 Max=1.14D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.92D-11 Max=4.63D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.36D-11 Max=2.30D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.94D-11 Max=1.06D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.81D-11 Max=4.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8237 1 2.183-?Sym 2.4664 502.69 0.0925 0.942 -769.455010944 2 2.294-?Sym 2.9766 416.53 0.0360 1.065 3 2.237-?Sym 3.0580 405.44 0.3878 1.001 4 2.237-?Sym 3.1487 393.77 0.9674 1.001 5 2.679-?Sym 3.4104 363.54 0.0042 1.544 6 2.154-?Sym 3.7310 332.31 0.0148 0.909 7 2.286-?Sym 4.0629 305.16 0.0102 1.056 8 2.871-?Sym 4.1045 302.07 0.0431 1.810 9 2.217-?Sym 4.1741 297.03 0.0106 0.979 10 2.718-?Sym 4.2558 291.33 0.0033 1.597 11 2.741-?Sym 4.2932 288.79 0.0054 1.628 12 2.382-?Sym 4.4245 280.22 0.0205 1.168 13 3.284-?Sym 4.4615 277.90 0.0125 2.447 14 2.276-?Sym 4.4929 275.96 0.0174 1.045 15 2.249-?Sym 4.6253 268.06 0.0022 1.014 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=5.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.32D-04 Max=9.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.88D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-04 Max=1.89D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.12D-05 Max=5.31D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.15D-05 Max=3.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.56D-06 Max=3.94D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.12D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.54D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.00D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.51D-07 Max=1.54D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-07 Max=4.25D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.94D-08 Max=2.29D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.53D-08 Max=1.44D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.75D-08 Max=8.44D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.24D-09 Max=5.77D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.58D-09 Max=1.66D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.80D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.04D-09 Max=4.88D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.89D-10 Max=2.67D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.41D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.81D-11 Max=4.55D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.23D-11 Max=2.26D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.01D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.09D-11 Max=4.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8237 1 2.183-?Sym 2.4666 502.65 0.0937 0.941 -769.455014112 2 2.293-?Sym 2.9735 416.96 0.0361 1.064 3 2.237-?Sym 3.0591 405.29 0.3874 1.001 4 2.238-?Sym 3.1502 393.57 0.9699 1.002 5 2.677-?Sym 3.4120 363.38 0.0042 1.542 6 2.153-?Sym 3.7301 332.38 0.0147 0.909 7 2.284-?Sym 4.0614 305.27 0.0098 1.054 8 2.873-?Sym 4.1040 302.11 0.0429 1.813 9 2.215-?Sym 4.1722 297.17 0.0102 0.977 10 2.719-?Sym 4.2540 291.46 0.0034 1.598 11 2.743-?Sym 4.2939 288.75 0.0056 1.631 12 2.382-?Sym 4.4233 280.30 0.0203 1.168 13 3.283-?Sym 4.4602 277.98 0.0123 2.445 14 2.276-?Sym 4.4917 276.03 0.0177 1.045 15 2.245-?Sym 4.6238 268.14 0.0021 1.011 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=5.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.35D-04 Max=9.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.88D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-04 Max=1.90D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=5.30D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=3.10D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.57D-06 Max=3.94D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.12D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.55D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.50D-07 Max=1.54D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-07 Max=4.31D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.91D-08 Max=2.26D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.50D-08 Max=1.42D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.74D-08 Max=8.34D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.16D-09 Max=5.74D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.53D-09 Max=1.69D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.79D-09 Max=1.16D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.03D-09 Max=4.62D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.74D-10 Max=2.62D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.37D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.71D-11 Max=4.33D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.11D-11 Max=2.17D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=3.04D-11 Max=9.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8237 1 2.183-?Sym 2.4668 502.62 0.0941 0.941 -769.455014605 2 2.293-?Sym 2.9730 417.03 0.0361 1.064 3 2.238-?Sym 3.0596 405.24 0.3856 1.002 4 2.238-?Sym 3.1505 393.53 0.9719 1.002 5 2.677-?Sym 3.4122 363.36 0.0042 1.542 6 2.153-?Sym 3.7304 332.36 0.0146 0.909 7 2.284-?Sym 4.0616 305.26 0.0098 1.055 8 2.873-?Sym 4.1036 302.13 0.0427 1.814 9 2.215-?Sym 4.1721 297.17 0.0101 0.976 10 2.718-?Sym 4.2534 291.49 0.0034 1.598 11 2.743-?Sym 4.2937 288.76 0.0056 1.631 12 2.383-?Sym 4.4233 280.30 0.0203 1.169 13 3.284-?Sym 4.4596 278.01 0.0123 2.446 14 2.275-?Sym 4.4919 276.02 0.0177 1.044 15 2.246-?Sym 4.6239 268.14 0.0021 1.011 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=5.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.36D-04 Max=9.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.88D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-04 Max=1.90D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=5.30D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=3.10D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.58D-06 Max=3.93D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.13D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.55D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.50D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-07 Max=4.33D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.92D-08 Max=2.25D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.52D-08 Max=1.44D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.75D-08 Max=8.41D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.23D-09 Max=5.81D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.58D-09 Max=1.74D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.81D-09 Max=1.16D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.03D-09 Max=4.52D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.72D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.36D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.68D-11 Max=4.21D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.09D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=2.93D-11 Max=9.71D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8237 1 2.182-?Sym 2.4668 502.60 0.0942 0.941 -769.455014814 2 2.293-?Sym 2.9729 417.05 0.0360 1.064 3 2.238-?Sym 3.0597 405.21 0.3845 1.002 4 2.238-?Sym 3.1506 393.52 0.9729 1.002 5 2.677-?Sym 3.4123 363.35 0.0042 1.541 6 2.153-?Sym 3.7304 332.36 0.0146 0.909 7 2.284-?Sym 4.0616 305.26 0.0098 1.055 8 2.874-?Sym 4.1035 302.14 0.0426 1.814 9 2.215-?Sym 4.1721 297.17 0.0100 0.976 10 2.718-?Sym 4.2532 291.51 0.0034 1.597 11 2.743-?Sym 4.2937 288.76 0.0057 1.631 12 2.383-?Sym 4.4233 280.30 0.0203 1.170 13 3.284-?Sym 4.4595 278.02 0.0124 2.446 14 2.274-?Sym 4.4919 276.02 0.0177 1.043 15 2.246-?Sym 4.6239 268.14 0.0021 1.011 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=5.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.36D-04 Max=9.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.89D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-04 Max=1.90D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=5.30D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=3.10D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.58D-06 Max=3.93D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.13D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.55D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.50D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-07 Max=4.34D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.93D-08 Max=2.25D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.53D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.76D-08 Max=8.61D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.38D-09 Max=5.93D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.63D-09 Max=1.75D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.83D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.03D-09 Max=4.48D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.71D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.36D-10 Max=1.04D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.66D-11 Max=4.21D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.03D-11 Max=2.09D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=2.89D-11 Max=9.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8237 1 2.182-?Sym 2.4669 502.60 0.0944 0.941 -769.455015008 2 2.293-?Sym 2.9727 417.07 0.0360 1.064 3 2.238-?Sym 3.0599 405.20 0.3835 1.002 4 2.238-?Sym 3.1506 393.52 0.9739 1.002 5 2.677-?Sym 3.4124 363.33 0.0042 1.541 6 2.153-?Sym 3.7304 332.37 0.0146 0.909 7 2.284-?Sym 4.0614 305.28 0.0097 1.054 8 2.874-?Sym 4.1035 302.15 0.0427 1.815 9 2.214-?Sym 4.1720 297.18 0.0100 0.976 10 2.718-?Sym 4.2532 291.51 0.0034 1.597 11 2.743-?Sym 4.2937 288.76 0.0057 1.631 12 2.383-?Sym 4.4232 280.30 0.0202 1.169 13 3.284-?Sym 4.4595 278.02 0.0124 2.446 14 2.275-?Sym 4.4918 276.02 0.0177 1.043 15 2.245-?Sym 4.6238 268.15 0.0021 1.010 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=5.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.37D-04 Max=9.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.89D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.60D-04 Max=1.90D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=5.31D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=3.10D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=3.92D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.13D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.55D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.51D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-07 Max=4.36D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.95D-08 Max=2.24D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.56D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.80D-08 Max=8.99D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.65D-09 Max=6.13D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.71D-09 Max=1.76D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.85D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.03D-09 Max=4.45D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.69D-10 Max=2.60D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.35D-10 Max=1.03D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.64D-11 Max=4.22D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.01D-11 Max=2.06D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=2.90D-11 Max=9.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8236 1 2.182-?Sym 2.4668 502.62 0.0944 0.941 -769.455015199 2 2.293-?Sym 2.9728 417.07 0.0360 1.064 3 2.238-?Sym 3.0598 405.21 0.3835 1.002 4 2.238-?Sym 3.1506 393.53 0.9739 1.002 5 2.677-?Sym 3.4124 363.33 0.0043 1.541 6 2.153-?Sym 3.7301 332.38 0.0146 0.909 7 2.284-?Sym 4.0610 305.31 0.0096 1.054 8 2.875-?Sym 4.1034 302.15 0.0427 1.816 9 2.214-?Sym 4.1719 297.19 0.0100 0.976 10 2.718-?Sym 4.2531 291.51 0.0034 1.598 11 2.743-?Sym 4.2936 288.76 0.0056 1.631 12 2.382-?Sym 4.4232 280.31 0.0202 1.168 13 3.284-?Sym 4.4595 278.02 0.0124 2.446 14 2.275-?Sym 4.4915 276.04 0.0177 1.044 15 2.245-?Sym 4.6235 268.16 0.0020 1.010 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=5.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.37D-04 Max=9.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.89D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.60D-04 Max=1.91D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=5.31D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=3.11D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=3.92D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.13D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.55D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.51D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-07 Max=4.37D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.98D-08 Max=2.24D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.61D-08 Max=1.61D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.85D-08 Max=9.46D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.98D-09 Max=6.31D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.78D-09 Max=1.75D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.88D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.03D-09 Max=4.46D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.69D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.35D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.64D-11 Max=4.22D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.99D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=2.91D-11 Max=9.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8236 1 2.182-?Sym 2.4667 502.63 0.0944 0.941 -769.455015286 2 2.293-?Sym 2.9727 417.08 0.0360 1.064 3 2.238-?Sym 3.0594 405.25 0.3829 1.003 4 2.238-?Sym 3.1505 393.53 0.9744 1.002 5 2.677-?Sym 3.4123 363.34 0.0043 1.541 6 2.153-?Sym 3.7297 332.42 0.0146 0.909 7 2.283-?Sym 4.0604 305.35 0.0095 1.053 8 2.875-?Sym 4.1034 302.15 0.0429 1.816 9 2.214-?Sym 4.1716 297.21 0.0101 0.976 10 2.719-?Sym 4.2532 291.51 0.0034 1.598 11 2.744-?Sym 4.2936 288.76 0.0056 1.632 12 2.381-?Sym 4.4230 280.32 0.0202 1.167 13 3.283-?Sym 4.4596 278.02 0.0123 2.445 14 2.276-?Sym 4.4910 276.07 0.0178 1.045 15 2.244-?Sym 4.6231 268.18 0.0020 1.009 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=5.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.37D-04 Max=9.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.89D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.60D-04 Max=1.91D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=5.31D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=3.11D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=3.92D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.13D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.55D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.51D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-07 Max=4.37D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.99D-08 Max=2.24D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.64D-08 Max=1.66D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.88D-08 Max=9.73D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.14D-09 Max=6.37D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.80D-09 Max=1.72D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.88D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.03D-09 Max=4.50D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.69D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.36D-10 Max=1.03D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.66D-11 Max=4.21D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.01D-11 Max=2.04D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=2.89D-11 Max=9.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -769.545663292787 -769.545664412063 -0.000001119277 -769.545664458730 -0.000000046666 -769.545664461615 -0.000000002886 -769.545664463167 -0.000000001552 -769.545664463193 -0.000000000026 -769.545664463184 0.000000000010 -769.545664463225 -0.000000000041 -769.545664463180 0.000000000045 -769.545664463186 -0.000000000005 -769.545664463240 -0.000000000055 -769.545664463229 0.000000000011 -769.545664463 12 0.8236 7.622422741798e+02 -4.359564908980e+03 1.539367815281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 937350 IEndB= 937350 NGot= 5502926848 MDV= 5502470289 LenX= 5502470289 LenY= 5502252667 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. 0.8236 1 2.182-?Sym 2.4667 502.63 0.0944 0.941 -769.455015331 2 2.293-?Sym 2.9726 417.09 0.0360 1.064 3 2.238-?Sym 3.0592 405.29 0.3822 1.003 4 2.238-?Sym 3.1505 393.53 0.9750 1.002 5 2.677-?Sym 3.4122 363.35 0.0043 1.541 6 2.153-?Sym 3.7294 332.45 0.0146 0.909 7 2.282-?Sym 4.0601 305.38 0.0094 1.052 8 2.875-?Sym 4.1033 302.15 0.0430 1.817 9 2.214-?Sym 4.1713 297.23 0.0101 0.976 10 2.720-?Sym 4.2532 291.51 0.0034 1.599 11 2.744-?Sym 4.2936 288.77 0.0056 1.632 12 2.380-?Sym 4.4229 280.33 0.0202 1.166 13 3.283-?Sym 4.4596 278.02 0.0123 2.445 14 2.277-?Sym 4.4906 276.10 0.0178 1.046 15 2.244-?Sym 4.6228 268.20 0.0020 1.009 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=1111111111111111111111111111111111111111 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= 5502925556 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=1.05D-03 Max=5.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.37D-04 Max=9.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.89D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.60D-04 Max=1.91D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=5.30D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=3.11D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=3.93D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.13D-06 Max=2.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.55D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.51D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-07 Max=4.36D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.00D-08 Max=2.24D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.65D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.90D-08 Max=9.85D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.20D-09 Max=6.38D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.79D-09 Max=1.69D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.88D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.03D-09 Max=4.53D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.69D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.36D-10 Max=1.03D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.68D-11 Max=4.19D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.04D-11 Max=2.06D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=2.91D-11 Max=9.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 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 36 37 38 39 40 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 -0.00558 0.02897 -0.01086 -0.01240 0.00758 0.00042 0.01105 0.00061 -0.00467 -0.00139 -0.00190 0.02887 -0.01232 -0.01070 0.01104 0.00060 0.00738 0.00040 -0.00429 -0.00136 -0.00252 -0.00258 0.00259 0.00173 0.00268 0.00172 0.02158 0.02251 -0.00250 -0.00238 0.00268 0.00155 0.00257 0.00159 -0.00189 0.00007 0.00008 0.00007 0.00010 0.00119 -6.27653 32.56550 -12.20812 -13.93516 8.52035 1.87202 12.42729 2.72692 -5.24445 -6.21792 -8.51009 32.45170 -13.85417 -12.03246 12.41091 2.67592 8.29862 1.77894 -4.82265 -6.07250 -2.83507 -2.89485 11.59464 7.73383 11.98382 7.67345 6.97211 7.27253 -2.80718 -2.68088 11.99067 6.90875 11.50022 7.08847 -8.44723 0.30215 0.37923 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AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:.0069,.0001,1.4893;.0287,-1.2828,.9016;.3566,-1.5858,-.4676;-.2288,-2.4362,1.7241;.3763,-2.8722,-.9511;.6395,-.7872,-1.1396;-.2097,-3.7158,1.2445;-.4621,-2.2736,2.7728;.0832,-3.9918,-.1282;.6354,-3.0192,-1.9926;-.4285,-4.5267,1.928;.0059,1.2805,.8957;.2294,2.4378,1.7221;-.2773,1.5777,-.4848;.2356,3.7146,1.2344;.4084,2.2815,2.7824;-.2727,2.8614,-.9761;-.5561,.7782,-1.1575;.0093,3.9831,-.1524;-.5108,3.0048,-2.023;-.4062,-6.3701,.2001;.2424,-5.5069,-2.0425;-1.4698,-6.239,.4423;.1522,-6.4546,1.1363;-.5907,-5.0697,-2.6105;1.1759,-5.0778,-2.4172;.1038,-5.2829,-.6158;.0755,5.2658,-.6596;-.3457,5.5174,-2.025;.1303,6.3972,.2485;-1.4133,5.3027,-2.1748;.2294,4.9088,-2.7279;-.7691,6.4678,.8759;1.0032,6.3322,.9032;.4172,4.5293,1.9242;-.2884,-7.3082,-.3404;.2687,-6.5781,-2.2367;.2199,7.3152,-.3307;-.1663,6.5638,-2.2684;-.0124,.0024,2.578; Gaussian 09 15-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 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:.0069,.0001,1.4893;.0287,-1.2828,.9016;.3566,-1.5858,-.4676;-.2288,-2.4362,1.7241;.3763,-2.8722,-.9511;.6395,-.7872,-1.1396;-.2097,-3.7158,1.2445;-.4621,-2.2736,2.7728;.0832,-3.9918,-.1282;.6354,-3.0192,-1.9926;-.4285,-4.5267,1.928;.0059,1.2805,.8957;.2294,2.4378,1.7221;-.2773,1.5777,-.4848;.2356,3.7146,1.2344;.4084,2.2815,2.7824;-.2727,2.8614,-.9761;-.5561,.7782,-1.1575;.0093,3.9831,-.1524;-.5108,3.0048,-2.023;-.4062,-6.3701,.2001;.2424,-5.5069,-2.0425;-1.4698,-6.239,.4423;.1522,-6.4546,1.1363;-.5907,-5.0697,-2.6105;1.1759,-5.0778,-2.4172;.1038,-5.2829,-.6158;.0755,5.2658,-.6596;-.3457,5.5174,-2.025;.1303,6.3972,.2485;-1.4133,5.3027,-2.1748;.2294,4.9088,-2.7279;-.7691,6.4678,.8759;1.0032,6.3322,.9032;.4172,4.5293,1.9242;-.2884,-7.3082,-.3404;.2687,-6.5781,-2.2367;.2199,7.3152,-.3307;-.1663,6.5638,-2.2684;-.0124,.0024,2.578; nprocshared=36 mem=41GB chk=FLUOar2dmn2_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 36 37 38 39 40 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 -3.6000000 -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 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -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 40 40 40 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 -0.0235926602 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.411283 0.000000 2.542961 1.440131 0.000000 2.458880 1.439825 2.422715 0.000000 3.787136 2.465699 1.374481 2.777288 0.000000 2.816195 2.187468 1.081312 3.416682 2.109981 0.000000 3.730241 2.468570 2.790894 1.366689 2.424024 3.870600 0.000000 2.652767 2.173488 3.412286 1.086552 3.863814 4.327774 2.116431 0.000000 4.307836 2.898643 2.445213 2.438947 1.420083 3.406140 1.430487 3.415461 0.000000 4.651284 3.429169 2.111395 3.860104 1.083170 2.389433 3.417300 4.946617 2.174092 0.000000 4.568833 3.433016 3.873589 2.109955 3.416816 4.953247 1.082898 2.406517 2.185397 4.333043 0.000000 1.411311 2.563434 3.193282 3.815114 4.559962 2.969720 5.013109 4.046535 5.371387 5.217841 5.914262 0.000000 2.458899 3.815313 4.582599 4.895473 5.946801 4.331089 6.187717 4.876445 6.692175 6.613834 6.998580 1.439532 0.000000 2.542893 3.193430 3.226363 4.581745 4.521777 2.619549 5.569178 5.047601 5.592532 4.923208 6.565676 1.440195 2.422154 0.000000 3.730289 5.012795 5.568287 6.187719 6.941427 5.105472 7.443772 6.221941 7.827483 7.477845 8.297122 2.468291 1.366800 2.790212 0.000000 2.652943 4.047939 5.051806 4.876705 6.364038 4.985196 6.222101 4.637552 6.923262 7.137855 6.912466 2.173382 1.086599 3.411720 2.116598 0.000000 3.787291 4.559757 4.520173 5.946238 5.770326 3.764481 6.942264 6.360744 6.914668 6.036531 7.939976 2.465893 2.777052 1.374586 2.423407 3.863515 0.000000 2.815665 2.971514 2.626310 4.329358 3.773341 1.969895 5.107453 4.976952 4.921564 4.066673 6.138365 2.187198 3.415178 1.081406 3.869192 4.325849 2.110190 0.000000 4.308065 5.370392 5.588565 6.692163 6.911454 4.911974 7.827664 6.922835 7.975298 7.267085 8.771379 2.898707 2.439290 2.445136 1.430590 3.415820 1.419933 3.406040 0.000000 4.651078 5.218058 4.923917 6.612469 6.039504 4.059942 7.478895 7.131903 7.272967 6.132186 8.505381 3.429159 3.859461 2.111280 3.416439 4.945734 1.083174 2.389295 2.174136 0.000000 6.512448 5.153800 4.890551 4.222547 3.764665 5.835801 2.859145 4.837677 2.450197 4.137739 2.526701 7.693209 8.961014 7.978261 10.157931 9.065410 9.307108 7.277656 10.367522 9.635448 0.000000 6.546466 5.153293 4.227151 4.882524 2.854925 4.821663 3.770546 5.842760 2.446525 2.519036 4.144391 7.399874 8.791547 7.272426 9.786496 9.163315 8.451722 6.397201 9.679213 8.545008 2.488981 0.000000 6.496416 5.198129 5.081005 4.200564 4.084772 6.055887 2.932228 4.708606 2.790572 4.552771 2.494685 7.676386 8.933799 7.961317 10.129728 9.033427 9.287825 7.255108 10.345711 9.614900 1.098666 3.105186 0.000000 6.466020 5.178630 5.130352 4.079072 4.152286 6.126742 2.764777 4.531711 2.769353 4.671783 2.163521 7.740282 8.912067 8.205525 10.170099 8.893538 9.562022 7.620908 10.517975 9.995120 1.093412 3.318351 1.777344 0.000000 6.547344 5.201785 4.198443 5.084767 2.918451 4.692165 4.103512 6.067451 2.788824 2.467708 4.573694 7.278340 8.706691 6.986023 9.624479 9.171744 8.104014 6.025844 9.399752 8.096249 3.102268 1.098981 3.385211 4.063042 0.000000 6.512473 5.170337 4.082474 5.109018 2.766445 4.508784 4.145262 6.122320 2.759160 2.170307 4.664634 7.264452 8.632167 7.081075 9.566904 9.043436 8.197948 6.235394 9.412225 8.266137 3.320148 1.093611 4.065137 3.946065 1.777177 0.000000 5.687736 4.278835 3.708703 3.699915 2.449067 4.557652 2.452469 4.567081 1.380201 2.702266 2.706636 6.735876 8.067863 6.872369 9.186716 8.298172 8.160948 6.120951 9.278024 8.428737 1.451805 1.450869 2.123656 2.108390 2.122829 2.106366 0.000000 5.687717 6.732310 6.860017 8.068160 8.148817 6.098165 9.185654 8.301412 9.272874 8.410230 10.141188 4.278598 3.700515 3.709096 2.453397 4.567758 2.449996 4.559073 1.380933 2.704601 11.677558 10.862408 11.660354 11.857504 10.539098 10.549419 10.548807 0.000000 6.550952 7.412676 7.305689 8.793663 8.488812 6.442233 9.795900 9.150534 9.706008 8.592840 10.794322 5.158029 4.884211 4.230639 3.769872 5.843896 2.856494 4.822463 2.446795 2.517981 12.094067 11.039968 12.065018 12.392388 10.606076 10.711047 10.901057 1.450905 0.000000 6.517500 7.708408 8.018203 8.962979 9.349970 7.334970 10.167619 9.050218 10.395955 9.692586 11.066416 5.158964 4.225896 4.891997 2.859959 4.841209 3.763479 5.832729 2.450150 4.132692 12.778656 12.123082 12.738631 12.882500 11.839904 11.826856 11.712029 1.451771 2.483865 0.000000 6.599955 7.410262 7.314184 8.746077 8.457492 6.509401 9.719708 9.098533 9.634084 8.572300 10.696716 5.255450 5.107989 4.245259 4.106512 6.084397 2.949154 4.715926 2.802725 2.473395 11.954392 10.936454 11.834841 12.314574 10.414065 10.701263 10.806736 2.124561 1.099261 3.074587 0.000000 6.475331 7.179833 6.877842 8.601134 7.982688 5.927549 9.505631 9.073240 9.273692 7.972415 10.542308 5.132760 5.090068 4.047855 4.138421 6.107265 2.740930 4.488311 2.745674 2.161047 11.670092 10.438266 11.713780 12.002785 10.012858 10.036177 10.409007 2.104550 1.093218 3.329274 1.777557 0.000000 6.542868 7.791583 8.242065 8.960550 9.585716 7.660375 10.205578 8.950096 10.542193 10.010192 11.049978 5.244878 4.237160 5.099646 2.952566 4.748286 4.084407 6.045743 2.799486 4.523588 12.860766 12.366637 12.733503 12.957837 12.054056 12.162571 11.877064 2.125087 3.081929 1.098980 3.328568 4.051583 0.000000 6.436726 7.677092 8.061691 8.892454 9.410235 7.415588 10.126671 8.927623 10.416094 9.796381 11.000729 5.149170 4.054078 5.115792 2.747819 4.504819 4.147976 6.125692 2.760458 4.682553 12.799547 12.223742 12.820435 12.817231 12.036983 11.884532 11.748421 2.107129 3.325336 1.093029 4.046387 3.976132 1.777697 0.000000 4.568543 5.914209 6.566509 6.998262 7.940572 6.140213 8.296825 6.911836 8.771213 8.507032 9.095474 3.432487 2.109646 3.872725 1.082855 2.406103 3.416156 4.951304 2.185695 4.332033 11.065637 10.793149 11.032444 11.015392 10.664006 10.569804 10.140477 2.708412 4.141888 2.525768 4.555333 4.671420 2.502784 2.153187 0.000000 7.539636 6.160226 5.760096 5.291724 4.526911 6.634992 3.927262 5.921905 3.343888 4.688144 3.591890 8.682200 9.975314 8.887068 11.147096 10.109366 10.189504 8.132048 11.296800 10.451754 1.089032 2.534537 1.775182 1.761632 3.202432 3.381203 2.081275 12.583339 12.935875 13.724447 12.793149 12.458912 13.837924 13.757720 12.072856 0.000000 7.564685 6.160092 5.297276 5.752507 3.924019 5.905569 4.532168 6.645142 3.342030 3.586072 4.694578 8.463988 9.846874 8.359697 10.862361 10.183487 9.538721 7.480719 10.768053 9.616957 2.537047 1.088986 3.211608 3.377307 1.775802 1.762593 2.081416 11.950037 12.112931 13.211900 11.999422 11.497508 13.452174 13.306924 11.862177 2.107024 0.000000 7.541150 8.688011 8.903093 9.975645 10.207539 8.153532 11.151210 10.101634 11.309694 10.475463 12.072879 6.161795 5.291823 5.761120 3.926096 5.921626 4.527205 6.634610 3.343537 4.688036 13.709920 12.935929 13.681045 13.847975 12.619075 12.603754 12.601861 2.080661 2.534362 1.089146 3.180947 3.396710 1.775476 1.761371 3.589575 14.632281 14.023574 0.000000 7.565196 8.464992 8.362499 9.845983 9.542968 7.480701 10.863348 10.178461 10.773288 9.620448 11.860793 6.160698 5.753643 5.296706 4.533104 6.646728 3.922856 5.904122 3.341893 3.584040 13.169526 12.079739 13.151421 13.460070 11.646270 11.719655 11.964427 2.081211 1.089233 2.539749 1.776055 1.762585 3.203043 3.388233 4.696576 14.005887 13.149156 2.113861 0.000000 1.088863 2.112764 3.454566 2.592799 4.568295 3.855992 3.955021 2.328205 4.825599 5.517209 4.594431 2.112793 2.592701 3.454249 3.955644 2.326591 4.568724 3.853740 4.827132 5.516504 6.813099 7.194898 6.755783 6.618089 7.278769 7.223056 6.176385 6.180037 7.191200 6.807363 7.255591 7.230753 6.728314 6.625880 4.594007 7.876425 8.158652 7.873475 8.158586 0.000000 1.2783349 0.1204724 0.1111687 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= 544 RedAO= T EigKep= 1.05D-06 NBF= 544 NBsUse= 539 1.00D-06 EigRej= 7.84D-07 NBFU= 539 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= 550 550 550 550 550 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -769.624407520742 -769.657790894266 -0.033383373524 -769.691969320920 -0.034178426654 -769.692006188560 -0.000036867640 -769.692077846662 -0.000071658102 -769.692078844960 -0.000000998297 -769.692079007568 -0.000000162608 -769.692079041517 -0.000000033950 -769.692079048073 -0.000000006556 -769.692079051001 -0.000000002928 -769.692079052050 -0.000000001048 -769.692079052197 -0.000000000147 -769.692079052235 -0.000000000038 -769.692079052227 0.000000000007 -769.692079052227 0.000000000000 -769.692079052231 -0.000000000004 -769.692079052 16 0.8232 7.664804175073e+02 -4.364548389507e+03 1.539966737892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1240863 IEndB= 1240863 NGot= 5502926848 MDV= 5502266686 LenX= 5502266686 LenY= 5501949154 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. 0.8232 1 2.184-?Sym 2.4568 504.65 0.0565 0.942 -769.601792312 2 2.294-?Sym 2.9515 420.08 0.0236 1.065 3 2.308-?Sym 3.0539 405.99 0.0800 1.081 4 2.163-?Sym 3.2167 385.43 1.1791 0.920 5 2.692-?Sym 3.4033 364.31 0.0025 1.562 6 2.151-?Sym 3.7254 332.80 0.0139 0.907 7 2.267-?Sym 4.0683 304.76 0.0051 1.035 8 2.926-?Sym 4.1222 300.77 0.0279 1.890 9 2.236-?Sym 4.1776 296.78 0.0076 1.000 10 2.714-?Sym 4.2326 292.93 0.0046 1.591 11 2.776-?Sym 4.2746 290.05 0.0035 1.677 12 2.525-?Sym 4.4371 279.43 0.0131 1.344 13 3.158-?Sym 4.4500 278.62 0.0158 2.243 14 2.236-?Sym 4.5022 275.39 0.0127 0.999 15 2.475-?Sym 4.6451 266.91 0.0226 1.282 16 2.319-?Sym 4.6663 265.70 0.0140 1.095 17 2.861-?Sym 4.7209 262.63 0.0227 1.796 18 2.475-?Sym 4.7481 261.12 0.0244 1.281 19 2.691-?Sym 4.8728 254.44 0.0475 1.560 20 2.873-?Sym 4.9287 251.55 0.0032 1.813 21 2.266-?Sym 4.9655 249.69 0.0099 1.033 22 2.229-?Sym 4.9785 249.04 0.0110 0.993 23 2.577-?Sym 5.0361 246.19 0.0298 1.410 24 2.581-?Sym 5.0844 243.85 0.0253 1.415 25 2.466-?Sym 5.0964 243.28 0.0411 1.270 26 2.305-?Sym 5.1168 242.31 0.0524 1.078 27 2.781-?Sym 5.1646 240.07 0.0012 1.683 28 2.287-?Sym 5.2144 237.77 0.0291 1.058 29 2.688-?Sym 5.2354 236.82 0.0259 1.557 30 2.366-?Sym 5.3383 232.25 0.0012 1.150 31 2.238-?Sym 5.4092 229.21 0.0119 1.002 32 2.291-?Sym 5.4699 226.67 0.0032 1.063 33 2.240-?Sym 5.5107 224.99 0.0009 1.005 34 2.208-?Sym 5.5317 224.13 0.0009 0.969 35 2.282-?Sym 5.5622 222.91 0.0040 1.052 36 2.698-?Sym 5.6475 219.54 0.0002 1.570 37 2.865-?Sym 5.6972 217.62 0.0005 1.802 38 2.881-?Sym 5.7310 216.34 0.0012 1.825 39 2.771-?Sym 5.7894 214.16 0.0144 1.670 40 2.458-?Sym 5.8605 211.56 0.0176 1.260 41 2.415-?Sym 5.8681 211.28 0.0123 1.208 42 2.861-?Sym 5.8884 210.56 0.0015 1.796 43 2.430-?Sym 5.9159 209.58 0.0010 1.226 44 2.382-?Sym 5.9386 208.78 0.0017 1.168 45 2.632-?Sym 5.9877 207.06 0.0113 1.482 46 2.533-?Sym 6.0177 206.03 0.0013 1.354 47 2.513-?Sym 6.0331 205.51 0.0015 1.329 48 2.807-?Sym 6.0390 205.31 0.0069 1.719 49 2.623-?Sym 6.0781 203.99 0.0032 1.469 50 2.741-?Sym 6.1425 201.85 0.0048 1.628 51 2.858-?Sym 6.1495 201.62 0.0027 1.792 52 2.667-?Sym 6.1614 201.23 0.0020 1.528 53 2.298-?Sym 6.2227 199.24 0.0164 1.070 54 2.802-?Sym 6.2345 198.87 0.0037 1.713 55 2.496-?Sym 6.2388 198.73 0.0085 1.308 56 3.007-?Sym 6.2603 198.05 0.0212 2.011 57 3.205-?Sym 6.2756 197.57 0.0285 2.319 58 2.755-?Sym 6.3038 196.68 0.0077 1.647 59 2.789-?Sym 6.3054 196.63 0.0028 1.694 60 2.549-?Sym 6.3214 196.13 0.0056 1.374 61 3.011-?Sym 6.3400 195.56 0.0223 2.016 62 2.925-?Sym 6.3521 195.19 0.0060 1.889 63 2.728-?Sym 6.3660 194.76 0.0020 1.611 64 2.849-?Sym 6.4068 193.52 0.0031 1.779 65 2.646-?Sym 6.4853 191.18 0.0339 1.500 66 2.504-?Sym 6.5194 190.18 0.0197 1.318 PT100443.900S 2024-07-15T20:12:33.000 -10.27025 -10.27022 -10.27008 -10.24719 -10.24712 -10.24550 -10.24548 -10.24528 -10.24525 -10.23951 -10.23948 -10.23945 -10.23936 -10.23928 -1.03717 -1.03713 -0.93905 -0.92542 -0.86644 -0.83545 -0.83363 -0.82395 -0.80269 -0.80132 -0.77961 -0.73997 -0.70082 -0.68067 -0.67080 -0.65445 -0.63609 -0.60195 -0.59379 -0.56390 -0.55670 -0.54192 -0.54085 -0.53946 -0.52593 -0.51087 -0.50889 -0.49194 -0.48677 -0.48588 -0.48077 -0.47376 -0.47303 -0.46092 -0.45710 -0.44997 -0.44684 -0.44361 -0.44203 -0.43487 -0.42577 -0.38920 -0.38850 -0.38338 -0.35131 -0.31769 -0.31645 -0.30081 -0.24640 -0.18540 0.02680 0.02938 0.02974 0.03381 0.03760 0.04382 0.04601 0.05006 0.05854 0.06082 0.06252 0.06648 0.06824 0.07156 0.07518 0.07758 0.08072 0.08832 0.09184 0.09829 0.09907 0.09995 0.10551 0.10850 0.11174 0.12014 0.12481 0.12531 0.13123 0.13215 0.13368 0.13864 0.14709 0.15689 0.15819 0.15945 0.16113 0.16559 0.17522 0.17917 0.18039 0.18459 0.18706 0.19185 0.19284 0.20133 0.20294 0.20680 0.21130 0.21475 0.21941 0.22427 0.22614 0.22845 0.23139 0.23290 0.23631 0.23984 0.24050 0.24301 0.24440 0.24729 0.24893 0.25386 0.25519 0.25681 0.26049 0.26299 0.26843 0.27092 0.27514 0.27642 0.28158 0.28253 0.28519 0.28816 0.29010 0.29310 0.29579 0.29877 0.30213 0.30299 0.30836 0.31547 0.31681 0.31877 0.32112 0.32218 0.32684 0.32967 0.33609 0.34206 0.34559 0.35409 0.35735 0.36022 0.36133 0.36972 0.37199 0.37367 0.38105 0.38276 0.38649 0.39724 0.40247 0.40834 0.41035 0.42846 0.43457 0.44245 0.45581 0.47509 0.47978 0.48625 0.48903 0.49126 0.51179 0.52013 0.54191 0.54700 0.55996 0.56546 0.57087 0.57542 0.58008 0.58478 0.58653 0.59218 0.59964 0.60124 0.60989 0.61102 0.61680 0.62239 0.63732 0.64042 0.65299 0.65825 0.66225 0.66790 0.67892 0.68092 0.68545 0.69262 0.69365 0.69650 0.69926 0.70348 0.70389 0.71560 0.72100 0.72275 0.72664 0.72784 0.73629 0.73895 0.74780 0.75471 0.75993 0.76246 0.76865 0.77212 0.77504 0.77906 0.78966 0.79165 0.79652 0.80288 0.80495 0.80687 0.81030 0.81848 0.82839 0.83696 0.84319 0.86138 0.86322 0.88426 0.89437 0.89614 0.90661 0.91480 0.92238 0.92407 0.93013 0.93804 0.94320 0.94599 0.94878 0.96596 0.96699 0.97481 0.97635 0.98217 0.98983 1.00165 1.01144 1.02825 1.03127 1.03841 1.04559 1.05120 1.06234 1.09088 1.09307 1.10563 1.10899 1.11175 1.12251 1.13063 1.14838 1.16143 1.16954 1.17086 1.18627 1.19672 1.20992 1.21266 1.22173 1.23210 1.23519 1.24754 1.30317 1.32628 1.34025 1.34544 1.36893 1.43304 1.43819 1.45213 1.45384 1.45572 1.45942 1.48911 1.51162 1.53310 1.53500 1.54492 1.55261 1.55811 1.56447 1.57216 1.57662 1.58953 1.59166 1.59528 1.60937 1.61293 1.62189 1.62330 1.62541 1.62842 1.63034 1.63319 1.64221 1.64554 1.64723 1.64948 1.65636 1.66707 1.67597 1.68921 1.70638 1.70976 1.73289 1.73674 1.74040 1.74766 1.75633 1.77524 1.77965 1.78381 1.78514 1.80130 1.80434 1.80484 1.82056 1.82164 1.84477 1.84633 1.85202 1.86619 1.87674 1.88041 1.88185 1.90605 1.90716 1.90874 1.94159 1.94588 1.95563 1.97226 1.97813 1.98591 1.99491 2.01585 2.02614 2.03371 2.03940 2.04564 2.04910 2.05891 2.07613 2.07625 2.08468 2.09254 2.10622 2.11281 2.12617 2.13142 2.15408 2.16316 2.16919 2.17803 2.17889 2.18503 2.22763 2.23466 2.25106 2.25949 2.26088 2.27069 2.29169 2.29918 2.30222 2.31335 2.33462 2.36397 2.37818 2.39526 2.41942 2.42817 2.46475 2.47332 2.48101 2.48928 2.49950 2.50427 2.51114 2.52079 2.53082 2.53500 2.55538 2.55858 2.56456 2.57704 2.58163 2.58559 2.59036 2.59633 2.60582 2.61175 2.64486 2.68076 2.68877 2.70133 2.70682 2.71237 2.71470 2.72259 2.73489 2.75166 2.75558 2.75985 2.76816 2.77251 2.78127 2.78949 2.79479 2.79859 2.81706 2.82636 2.82877 2.83422 2.83756 2.84478 2.86434 2.87101 2.87566 2.89040 2.89356 2.90159 2.90900 2.91710 2.92667 2.94163 2.98061 2.98753 3.00688 3.01200 3.01806 3.02694 3.02907 3.03554 3.04593 3.05764 3.07546 3.10106 3.13348 3.13484 3.16272 3.16710 3.18292 3.22981 3.25228 3.28827 3.29526 3.35768 3.41407 3.42289 3.43655 3.45918 3.49633 3.58301 3.58959 3.60863 3.61042 3.62549 3.63153 3.71770 3.72347 3.73531 3.74945 3.75189 3.76245 3.82817 3.83527 3.87048 3.87277 3.88760 3.88785 3.91734 3.91990 4.02906 4.03327 4.09338 4.10761 4.11179 4.11656 4.19954 4.23667 4.25340 4.29274 4.33550 4.71014 4.88653 4.90383 4.99248 4.99530 5.14067 5.16772 23.68469 23.78436 23.95114 23.95610 23.95991 23.97683 23.98338 24.02734 24.02960 24.03130 24.03267 24.04972 24.17120 24.21398 24.21874 24.27166 24.27299 35.66794 35.67253 -14.40495 -14.40482 -10.28802 -10.28800 -10.27054 -10.27035 -10.27032 -10.27018 -10.24981 -10.24973 -10.24286 -10.24284 -10.24244 -10.24241 -10.24099 -10.24095 -10.24073 -10.24064 -10.23115 -1.03383 -1.03377 -0.93565 -0.92326 -0.86027 -0.83409 -0.83241 -0.82170 -0.80160 -0.80024 -0.77309 -0.74104 -0.69448 -0.67821 -0.66826 -0.65200 -0.63418 -0.60089 -0.59139 -0.56262 -0.55524 -0.54030 -0.53659 -0.53597 -0.52473 -0.50886 -0.50733 -0.49127 -0.48621 -0.48461 -0.47983 -0.47324 -0.47252 -0.45920 -0.45562 -0.44593 -0.44446 -0.44095 -0.43816 -0.42995 -0.42360 -0.38755 -0.38478 -0.36953 -0.33996 -0.31156 -0.31124 -0.27603 -0.23661 -0.03637 0.02737 0.03133 0.03746 0.04087 0.04364 0.04622 0.04833 0.05029 0.05904 0.06103 0.06284 0.06648 0.06871 0.07218 0.07588 0.07771 0.08130 0.08861 0.09209 0.09867 0.09921 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0.70009 0.70462 0.70534 0.71703 0.72082 0.72341 0.72781 0.73165 0.73719 0.74093 0.74886 0.75729 0.76120 0.76406 0.77050 0.77487 0.77607 0.78122 0.79162 0.79229 0.79694 0.80430 0.80560 0.80771 0.81224 0.81979 0.82962 0.83819 0.84499 0.86230 0.86346 0.88528 0.89613 0.89848 0.90816 0.91584 0.92380 0.92585 0.93064 0.93945 0.94491 0.94881 0.95151 0.96743 0.96775 0.97630 0.97822 0.98419 0.99350 1.00544 1.01373 1.02949 1.03350 1.03945 1.04745 1.05209 1.06449 1.09253 1.09485 1.10788 1.11042 1.11360 1.12415 1.13357 1.15052 1.16282 1.17159 1.17380 1.18837 1.19905 1.21201 1.21561 1.22312 1.23444 1.23979 1.25243 1.30488 1.32789 1.34397 1.34728 1.36993 1.43471 1.43956 1.45305 1.45486 1.45691 1.46066 1.49306 1.51319 1.53372 1.53541 1.55176 1.55359 1.55963 1.56513 1.57319 1.57746 1.59060 1.59276 1.59627 1.61176 1.61516 1.62270 1.62422 1.62598 1.63005 1.63210 1.63466 1.64355 1.64670 1.64874 1.65089 1.65974 1.66858 1.67861 1.69049 1.70635 1.71061 1.73373 1.73841 1.74196 1.75068 1.75777 1.77621 1.78039 1.78456 1.78626 1.80285 1.80651 1.80819 1.82266 1.82433 1.84489 1.84769 1.85167 1.86894 1.87816 1.88275 1.88368 1.90642 1.90826 1.91095 1.94445 1.94905 1.95816 1.97312 1.98013 1.98865 1.99610 2.01734 2.02943 2.03625 2.04210 2.04764 2.05023 2.05975 2.07803 2.08022 2.08962 2.09356 2.10775 2.11482 2.12752 2.13271 2.15527 2.16406 2.17025 2.17913 2.18017 2.18747 2.22947 2.23587 2.25361 2.26023 2.26148 2.27196 2.29387 2.30124 2.30437 2.31404 2.33741 2.36648 2.37935 2.39665 2.42262 2.43176 2.46676 2.47537 2.48212 2.49237 2.50036 2.50517 2.51258 2.52141 2.53138 2.53555 2.55642 2.55940 2.56707 2.57872 2.58213 2.58606 2.59164 2.59809 2.60652 2.61203 2.64619 2.68154 2.69005 2.70223 2.70771 2.71401 2.71598 2.72422 2.73614 2.75256 2.75647 2.76202 2.77025 2.77495 2.78324 2.79006 2.79703 2.79996 2.81820 2.82761 2.82943 2.83532 2.84002 2.84672 2.86985 2.87414 2.87718 2.89137 2.89714 2.90259 2.91086 2.91902 2.92746 2.94289 2.98054 2.99134 3.01003 3.01786 3.01977 3.02975 3.03138 3.03727 3.04907 3.05999 3.08134 3.11045 3.13453 3.13565 3.16549 3.16913 3.18504 3.23033 3.25317 3.28884 3.29601 3.35959 3.41492 3.42378 3.43749 3.46053 3.49827 3.58486 3.59031 3.60906 3.61044 3.62709 3.63152 3.71834 3.72418 3.73939 3.75050 3.75322 3.76803 3.82897 3.83611 3.87089 3.87319 3.88767 3.88792 3.91758 3.92015 4.03162 4.03579 4.09472 4.10899 4.11617 4.12119 4.20274 4.23800 4.25516 4.29486 4.33894 4.71489 4.88839 4.90562 4.99400 4.99683 5.14308 5.17026 23.68594 23.78536 23.95246 23.95706 23.96055 23.97676 23.98387 24.02974 24.03073 24.03176 24.03356 24.04738 24.17644 24.21479 24.21942 24.27220 24.27360 35.66986 35.67446 -0.5641 -0.0016 -2.1489 2.2217 -124.3253 -60.1292 -104.3849 1.4578 -0.0308 0.6824 -28.0455 36.1506 -8.1051 1.4578 -0.0308 0.6824 -0.1010 1.9129 -7.1945 -15.6652 -0.4730 -6.8130 1.4404 -0.5398 -53.2396 14.4139 -228.0338 -8823.6592 -1166.3878 0.9089 -0.0070 74.1471 13.8448 -4.4572 -7.5204 -2069.8780 -255.1880 -1927.1526 4.3864 6.1356 -1.3780 GINC-KIMIK2229 EGARCIAP 2024-07-15T00:00:00.000 0 Fluorescence transitions 0 2 Version=EM64L-G09RevD.01 HF=-769.6920791 S2=0.823244 S2-1=0. S2A=0.754515 RMSD=8.493e-09 PG=C01 [X(C17H21N2)] 0 0.0068575391 0.0000984251 1.4892676691 0 0.0287001584 -1.2828138209 0.9015771382 0 0.3565624747 -1.5857555198 -0.4676231924 0 -0.228832332 -2.436168382 1.7241022331 0 0.3763431132 -2.8722293505 -0.9511439634 0 0.6394624672 -0.7872177219 -1.1395916093 0 -0.2097271582 -3.7157960593 1.2444903366 0 -0.4621337124 -2.2736197588 2.7727892197 0 0.0832112206 -3.9918191027 -0.1282044082 0 0.6354049096 -3.0192182757 -1.9925561081 0 -0.4285092081 -4.5267337639 1.9279981977 0 0.0059158608 1.280511719 0.8956847583 0 0.2293621594 2.4378149614 1.7221066659 0 -0.2773251774 1.5776779146 -0.4847602946 0 0.2355598227 3.7146386515 1.2344344215 0 0.408427385 2.2814783056 2.7823858113 0 -0.2726714978 2.8614275255 -0.976139084 0 -0.5561487653 0.7782465085 -1.1575193464 0 0.0093491335 3.9830996615 -0.1524131171 0 -0.5108481977 3.0048071479 -2.0230293918 0 -0.4061956563 -6.3700924564 0.2000669052 0 0.24243246 -5.5069111736 -2.0425262615 0 -1.4697751304 -6.2390435532 0.4423295211 0 0.1522095281 -6.4546456718 1.1363275467 0 -0.5906754263 -5.069708733 -2.610455402 0 1.1759461635 -5.0777890908 -2.4172141103 0 0.1037674709 -5.2828653681 -0.6157831903 0 0.0755006651 5.2658123805 -0.6596081738 0 -0.3457043484 5.5173657691 -2.0250499723 0 0.1303497762 6.3972030111 0.248459431 0 -1.4133466246 5.3026649985 -2.1747761477 0 0.2293956998 4.9088186607 -2.7279418575 0 -0.769120435 6.4677723686 0.8759386326 0 1.0031888228 6.3321787535 0.9031620487 0 0.4172315313 4.5293337144 1.9242479436 0 -0.2884402765 -7.3082101371 -0.3403594398 0 0.2686694337 -6.5781230604 -2.2367112216 0 0.2198754141 7.3152355666 -0.3307132355 0 -0.16629003 6.563798422 -2.2683986999 0 -0.0124419333 0.0024203641 2.5779573473 Gaussian 09 15-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 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:.0069,.0001,1.4893;.0287,-1.2828,.9016;.3566,-1.5858,-.4676;-.2288,-2.4362,1.7241;.3763,-2.8722,-.9511;.6395,-.7872,-1.1396;-.2097,-3.7158,1.2445;-.4621,-2.2736,2.7728;.0832,-3.9918,-.1282;.6354,-3.0192,-1.9926;-.4285,-4.5267,1.928;.0059,1.2805,.8957;.2294,2.4378,1.7221;-.2773,1.5777,-.4848;.2356,3.7146,1.2344;.4084,2.2815,2.7824;-.2727,2.8614,-.9761;-.5561,.7782,-1.1575;.0093,3.9831,-.1524;-.5108,3.0048,-2.023;-.4062,-6.3701,.2001;.2424,-5.5069,-2.0425;-1.4698,-6.239,.4423;.1522,-6.4546,1.1363;-.5907,-5.0697,-2.6105;1.1759,-5.0778,-2.4172;.1038,-5.2829,-.6158;.0755,5.2658,-.6596;-.3457,5.5174,-2.025;.1303,6.3972,.2485;-1.4133,5.3027,-2.1748;.2294,4.9088,-2.7279;-.7691,6.4678,.8759;1.0032,6.3322,.9032;.4172,4.5293,1.9242;-.2884,-7.3082,-.3404;.2687,-6.5781,-2.2367;.2199,7.3152,-.3307;-.1663,6.5638,-2.2684;-.0124,.0024,2.578; nprocshared=36 mem=41GB chk=FLUOar2dmn2_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 36 37 38 39 40 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 -3.6000000 -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 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -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 40 40 40 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 -0.0338728961 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.411283 0.000000 2.542961 1.440131 0.000000 2.458880 1.439825 2.422715 0.000000 3.787136 2.465699 1.374481 2.777288 0.000000 2.816195 2.187468 1.081312 3.416682 2.109981 0.000000 3.730241 2.468570 2.790894 1.366689 2.424024 3.870600 0.000000 2.652767 2.173488 3.412286 1.086552 3.863814 4.327774 2.116431 0.000000 4.307836 2.898643 2.445213 2.438947 1.420083 3.406140 1.430487 3.415461 0.000000 4.651284 3.429169 2.111395 3.860104 1.083170 2.389433 3.417300 4.946617 2.174092 0.000000 4.568833 3.433016 3.873589 2.109955 3.416816 4.953247 1.082898 2.406517 2.185397 4.333043 0.000000 1.411311 2.563434 3.193282 3.815114 4.559962 2.969720 5.013109 4.046535 5.371387 5.217841 5.914262 0.000000 2.458899 3.815313 4.582599 4.895473 5.946801 4.331089 6.187717 4.876445 6.692175 6.613834 6.998580 1.439532 0.000000 2.542893 3.193430 3.226363 4.581745 4.521777 2.619549 5.569178 5.047601 5.592532 4.923208 6.565676 1.440195 2.422154 0.000000 3.730289 5.012795 5.568287 6.187719 6.941427 5.105472 7.443772 6.221941 7.827483 7.477845 8.297122 2.468291 1.366800 2.790212 0.000000 2.652943 4.047939 5.051806 4.876705 6.364038 4.985196 6.222101 4.637552 6.923262 7.137855 6.912466 2.173382 1.086599 3.411720 2.116598 0.000000 3.787291 4.559757 4.520173 5.946238 5.770326 3.764481 6.942264 6.360744 6.914668 6.036531 7.939976 2.465893 2.777052 1.374586 2.423407 3.863515 0.000000 2.815665 2.971514 2.626310 4.329358 3.773341 1.969895 5.107453 4.976952 4.921564 4.066673 6.138365 2.187198 3.415178 1.081406 3.869192 4.325849 2.110190 0.000000 4.308065 5.370392 5.588565 6.692163 6.911454 4.911974 7.827664 6.922835 7.975298 7.267085 8.771379 2.898707 2.439290 2.445136 1.430590 3.415820 1.419933 3.406040 0.000000 4.651078 5.218058 4.923917 6.612469 6.039504 4.059942 7.478895 7.131903 7.272967 6.132186 8.505381 3.429159 3.859461 2.111280 3.416439 4.945734 1.083174 2.389295 2.174136 0.000000 6.512448 5.153800 4.890551 4.222547 3.764665 5.835801 2.859145 4.837677 2.450197 4.137739 2.526701 7.693209 8.961014 7.978261 10.157931 9.065410 9.307108 7.277656 10.367522 9.635448 0.000000 6.546466 5.153293 4.227151 4.882524 2.854925 4.821663 3.770546 5.842760 2.446525 2.519036 4.144391 7.399874 8.791547 7.272426 9.786496 9.163315 8.451722 6.397201 9.679213 8.545008 2.488981 0.000000 6.496416 5.198129 5.081005 4.200564 4.084772 6.055887 2.932228 4.708606 2.790572 4.552771 2.494685 7.676386 8.933799 7.961317 10.129728 9.033427 9.287825 7.255108 10.345711 9.614900 1.098666 3.105186 0.000000 6.466020 5.178630 5.130352 4.079072 4.152286 6.126742 2.764777 4.531711 2.769353 4.671783 2.163521 7.740282 8.912067 8.205525 10.170099 8.893538 9.562022 7.620908 10.517975 9.995120 1.093412 3.318351 1.777344 0.000000 6.547344 5.201785 4.198443 5.084767 2.918451 4.692165 4.103512 6.067451 2.788824 2.467708 4.573694 7.278340 8.706691 6.986023 9.624479 9.171744 8.104014 6.025844 9.399752 8.096249 3.102268 1.098981 3.385211 4.063042 0.000000 6.512473 5.170337 4.082474 5.109018 2.766445 4.508784 4.145262 6.122320 2.759160 2.170307 4.664634 7.264452 8.632167 7.081075 9.566904 9.043436 8.197948 6.235394 9.412225 8.266137 3.320148 1.093611 4.065137 3.946065 1.777177 0.000000 5.687736 4.278835 3.708703 3.699915 2.449067 4.557652 2.452469 4.567081 1.380201 2.702266 2.706636 6.735876 8.067863 6.872369 9.186716 8.298172 8.160948 6.120951 9.278024 8.428737 1.451805 1.450869 2.123656 2.108390 2.122829 2.106366 0.000000 5.687717 6.732310 6.860017 8.068160 8.148817 6.098165 9.185654 8.301412 9.272874 8.410230 10.141188 4.278598 3.700515 3.709096 2.453397 4.567758 2.449996 4.559073 1.380933 2.704601 11.677558 10.862408 11.660354 11.857504 10.539098 10.549419 10.548807 0.000000 6.550952 7.412676 7.305689 8.793663 8.488812 6.442233 9.795900 9.150534 9.706008 8.592840 10.794322 5.158029 4.884211 4.230639 3.769872 5.843896 2.856494 4.822463 2.446795 2.517981 12.094067 11.039968 12.065018 12.392388 10.606076 10.711047 10.901057 1.450905 0.000000 6.517500 7.708408 8.018203 8.962979 9.349970 7.334970 10.167619 9.050218 10.395955 9.692586 11.066416 5.158964 4.225896 4.891997 2.859959 4.841209 3.763479 5.832729 2.450150 4.132692 12.778656 12.123082 12.738631 12.882500 11.839904 11.826856 11.712029 1.451771 2.483865 0.000000 6.599955 7.410262 7.314184 8.746077 8.457492 6.509401 9.719708 9.098533 9.634084 8.572300 10.696716 5.255450 5.107989 4.245259 4.106512 6.084397 2.949154 4.715926 2.802725 2.473395 11.954392 10.936454 11.834841 12.314574 10.414065 10.701263 10.806736 2.124561 1.099261 3.074587 0.000000 6.475331 7.179833 6.877842 8.601134 7.982688 5.927549 9.505631 9.073240 9.273692 7.972415 10.542308 5.132760 5.090068 4.047855 4.138421 6.107265 2.740930 4.488311 2.745674 2.161047 11.670092 10.438266 11.713780 12.002785 10.012858 10.036177 10.409007 2.104550 1.093218 3.329274 1.777557 0.000000 6.542868 7.791583 8.242065 8.960550 9.585716 7.660375 10.205578 8.950096 10.542193 10.010192 11.049978 5.244878 4.237160 5.099646 2.952566 4.748286 4.084407 6.045743 2.799486 4.523588 12.860766 12.366637 12.733503 12.957837 12.054056 12.162571 11.877064 2.125087 3.081929 1.098980 3.328568 4.051583 0.000000 6.436726 7.677092 8.061691 8.892454 9.410235 7.415588 10.126671 8.927623 10.416094 9.796381 11.000729 5.149170 4.054078 5.115792 2.747819 4.504819 4.147976 6.125692 2.760458 4.682553 12.799547 12.223742 12.820435 12.817231 12.036983 11.884532 11.748421 2.107129 3.325336 1.093029 4.046387 3.976132 1.777697 0.000000 4.568543 5.914209 6.566509 6.998262 7.940572 6.140213 8.296825 6.911836 8.771213 8.507032 9.095474 3.432487 2.109646 3.872725 1.082855 2.406103 3.416156 4.951304 2.185695 4.332033 11.065637 10.793149 11.032444 11.015392 10.664006 10.569804 10.140477 2.708412 4.141888 2.525768 4.555333 4.671420 2.502784 2.153187 0.000000 7.539636 6.160226 5.760096 5.291724 4.526911 6.634992 3.927262 5.921905 3.343888 4.688144 3.591890 8.682200 9.975314 8.887068 11.147096 10.109366 10.189504 8.132048 11.296800 10.451754 1.089032 2.534537 1.775182 1.761632 3.202432 3.381203 2.081275 12.583339 12.935875 13.724447 12.793149 12.458912 13.837924 13.757720 12.072856 0.000000 7.564685 6.160092 5.297276 5.752507 3.924019 5.905569 4.532168 6.645142 3.342030 3.586072 4.694578 8.463988 9.846874 8.359697 10.862361 10.183487 9.538721 7.480719 10.768053 9.616957 2.537047 1.088986 3.211608 3.377307 1.775802 1.762593 2.081416 11.950037 12.112931 13.211900 11.999422 11.497508 13.452174 13.306924 11.862177 2.107024 0.000000 7.541150 8.688011 8.903093 9.975645 10.207539 8.153532 11.151210 10.101634 11.309694 10.475463 12.072879 6.161795 5.291823 5.761120 3.926096 5.921626 4.527205 6.634610 3.343537 4.688036 13.709920 12.935929 13.681045 13.847975 12.619075 12.603754 12.601861 2.080661 2.534362 1.089146 3.180947 3.396710 1.775476 1.761371 3.589575 14.632281 14.023574 0.000000 7.565196 8.464992 8.362499 9.845983 9.542968 7.480701 10.863348 10.178461 10.773288 9.620448 11.860793 6.160698 5.753643 5.296706 4.533104 6.646728 3.922856 5.904122 3.341893 3.584040 13.169526 12.079739 13.151421 13.460070 11.646270 11.719655 11.964427 2.081211 1.089233 2.539749 1.776055 1.762585 3.203043 3.388233 4.696576 14.005887 13.149156 2.113861 0.000000 1.088863 2.112764 3.454566 2.592799 4.568295 3.855992 3.955021 2.328205 4.825599 5.517209 4.594431 2.112793 2.592701 3.454249 3.955644 2.326591 4.568724 3.853740 4.827132 5.516504 6.813099 7.194898 6.755783 6.618089 7.278769 7.223056 6.176385 6.180037 7.191200 6.807363 7.255591 7.230753 6.728314 6.625880 4.594007 7.876425 8.158652 7.873475 8.158586 0.000000 1.2783349 0.1204724 0.1111687 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= 544 RedAO= T EigKep= 1.05D-06 NBF= 544 NBsUse= 539 1.00D-06 EigRej= 7.84D-07 NBFU= 539 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= 550 550 550 550 550 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -770.148746404342 -770.152085666621 -0.003339262279 -770.152117981477 -0.000032314856 -770.152316365582 -0.000198384105 -770.152406350279 -0.000089984697 -770.152426037219 -0.000019686940 -770.152433781080 -0.000007743862 -770.152434922690 -0.000001141610 -770.152435125307 -0.000000202617 -770.152435160412 -0.000000035105 -770.152435168795 -0.000000008383 -770.152435169462 -0.000000000667 -770.152435169626 -0.000000000165 -770.152435169634 -0.000000000008 -770.152435169655 -0.000000000020 -770.152435170 15 0.7782 7.665476916482e+02 -4.364785315901e+03 1.539686314263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1240863 IEndB= 1240863 NGot= 5502926848 MDV= 5502266686 LenX= 5502266686 LenY= 5501949154 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. 0.7782 1 2.067-?Sym 2.1983 564.00 0.0979 0.818 -770.071648544 2 2.094-?Sym 2.5570 484.89 0.0143 0.846 3 2.106-?Sym 2.6760 463.32 0.0326 0.859 4 2.053-?Sym 2.9569 419.30 1.1090 0.804 5 2.180-?Sym 3.1159 397.90 0.0101 0.938 6 2.068-?Sym 3.1868 389.06 0.0240 0.820 7 2.074-?Sym 3.3751 367.35 0.0204 0.826 8 2.056-?Sym 3.6376 340.84 0.0222 0.807 9 2.316-?Sym 3.7480 330.80 0.0084 1.091 10 2.807-?Sym 3.7939 326.80 0.0062 1.720 11 2.568-?Sym 3.8434 322.59 0.0005 1.398 12 2.439-?Sym 3.8810 319.47 0.0055 1.238 13 2.108-?Sym 3.9176 316.48 0.0011 0.861 14 3.026-?Sym 4.0086 309.30 0.0046 2.039 15 2.434-?Sym 4.0220 308.26 0.0063 1.231 16 3.261-?Sym 4.1225 300.75 0.0023 2.408 17 2.090-?Sym 4.1867 296.14 0.0028 0.842 18 2.081-?Sym 4.2063 294.76 0.0011 0.832 19 2.082-?Sym 4.2342 292.82 0.0025 0.834 20 2.129-?Sym 4.3000 288.33 0.0039 0.883 21 2.814-?Sym 4.3836 282.84 0.0029 1.729 22 2.231-?Sym 4.4130 280.96 0.0893 0.995 23 2.432-?Sym 4.4372 279.42 0.0224 1.228 24 2.277-?Sym 4.4532 278.42 0.0109 1.046 25 2.336-?Sym 4.5252 273.98 0.0826 1.114 26 2.728-?Sym 4.5645 271.63 0.0217 1.610 27 3.171-?Sym 4.5866 270.32 0.0049 2.264 28 2.110-?Sym 4.6282 267.89 0.0038 0.863 29 2.509-?Sym 4.6713 265.42 0.0185 1.324 30 2.426-?Sym 4.6888 264.43 0.0030 1.221 31 2.663-?Sym 4.7148 262.97 0.0007 1.522 32 2.735-?Sym 4.7758 259.61 0.0016 1.620 33 2.366-?Sym 4.8037 258.10 0.0057 1.150 34 2.389-?Sym 4.8659 254.80 0.0130 1.177 35 2.189-?Sym 4.9263 251.68 0.0094 0.948 36 2.340-?Sym 4.9624 249.85 0.0060 1.119 37 2.164-?Sym 4.9925 248.34 0.0096 0.920 38 3.115-?Sym 5.0645 244.81 0.0029 2.175 39 2.860-?Sym 5.0912 243.53 0.0026 1.796 40 2.769-?Sym 5.1452 240.97 0.0029 1.667 41 2.412-?Sym 5.1488 240.80 0.0092 1.204 42 3.108-?Sym 5.1568 240.43 0.0019 2.165 43 2.103-?Sym 5.2156 237.72 0.0036 0.856 44 2.192-?Sym 5.2350 236.84 0.0031 0.951 45 2.922-?Sym 5.2663 235.43 0.0005 1.885 46 3.155-?Sym 5.2789 234.87 0.0003 2.239 47 2.771-?Sym 5.2893 234.40 0.0008 1.670 48 2.643-?Sym 5.3392 232.21 0.0025 1.496 49 2.237-?Sym 5.4097 229.19 0.0060 1.001 50 2.163-?Sym 5.4393 227.94 0.0075 0.919 51 2.361-?Sym 5.4627 226.96 0.0029 1.144 52 2.999-?Sym 5.4706 226.64 0.0098 1.999 53 2.233-?Sym 5.4787 226.30 0.0146 0.997 54 2.736-?Sym 5.4823 226.15 0.0002 1.621 55 2.834-?Sym 5.5234 224.47 0.0058 1.758 56 2.627-?Sym 5.5509 223.36 0.0025 1.476 57 2.713-?Sym 5.5752 222.39 0.0008 1.590 58 2.879-?Sym 5.5889 221.84 0.0044 1.823 59 2.704-?Sym 5.6199 220.62 0.0006 1.578 60 2.851-?Sym 5.6250 220.42 0.0008 1.782 61 2.774-?Sym 5.6611 219.01 0.0006 1.674 62 2.294-?Sym 5.6671 218.78 0.0007 1.066 63 2.186-?Sym 5.6845 218.11 0.0009 0.944 64 2.658-?Sym 5.6961 217.67 0.0046 1.516 65 2.209-?Sym 5.7148 216.95 0.0100 0.970 66 2.769-?Sym 5.7539 215.48 0.0017 1.667 PT86288.700S 2024-07-15T20:52:49.000 -10.19974 -10.19972 -10.19956 -10.17421 -10.17417 -10.17116 -10.17113 -10.17076 -10.17075 -10.16725 -10.16720 -10.16720 -10.16719 -10.16465 -0.95672 -0.95669 -0.85486 -0.84215 -0.78450 -0.75473 -0.75324 -0.74452 -0.72493 -0.72363 -0.70148 -0.66451 -0.62548 -0.60558 -0.59649 -0.58144 -0.56246 -0.53087 -0.52450 -0.49486 -0.48880 -0.47450 -0.47132 -0.47076 -0.45773 -0.44515 -0.44175 -0.42542 -0.42119 -0.42058 -0.41612 -0.40989 -0.40924 -0.39716 -0.39434 -0.38393 -0.38271 -0.37975 -0.37709 -0.36858 -0.36287 -0.32799 -0.32686 -0.32115 -0.29068 -0.26133 -0.26063 -0.24189 -0.19756 -0.13985 -0.01385 -0.01107 -0.00595 -0.00080 0.00394 0.01704 0.01900 0.02342 0.03074 0.03386 0.03595 0.03907 0.04095 0.04324 0.04601 0.05023 0.05264 0.06130 0.06444 0.06720 0.07047 0.07225 0.07293 0.08064 0.08307 0.09113 0.09572 0.09663 0.10073 0.10517 0.10610 0.11099 0.11430 0.12648 0.13019 0.13060 0.13179 0.13332 0.14402 0.14623 0.14893 0.15027 0.15250 0.15484 0.15760 0.16124 0.16699 0.16829 0.17164 0.17410 0.18397 0.18807 0.18926 0.19251 0.19400 0.19439 0.19734 0.20033 0.20314 0.20638 0.20965 0.21229 0.21432 0.21483 0.21768 0.22020 0.22088 0.22551 0.23196 0.23426 0.23693 0.24116 0.24318 0.24585 0.24631 0.25126 0.25190 0.25730 0.25853 0.25966 0.26405 0.26821 0.27095 0.27573 0.27872 0.27943 0.28163 0.28552 0.28814 0.29213 0.29577 0.30294 0.30597 0.30957 0.31385 0.31491 0.31777 0.32553 0.32954 0.33295 0.33514 0.34246 0.34431 0.35307 0.35463 0.36033 0.36913 0.38385 0.39309 0.40050 0.40803 0.42354 0.43075 0.44067 0.44417 0.44448 0.46346 0.46690 0.49053 0.49561 0.50852 0.51193 0.51880 0.51979 0.52582 0.52998 0.53232 0.53605 0.54098 0.54425 0.55445 0.55742 0.56217 0.56915 0.58059 0.58574 0.59739 0.60050 0.60569 0.61193 0.61970 0.62162 0.62952 0.63453 0.63539 0.63984 0.64198 0.64506 0.64639 0.65919 0.66446 0.66669 0.66948 0.67168 0.68010 0.68261 0.69109 0.69812 0.70261 0.70519 0.71102 0.71484 0.71684 0.72179 0.73298 0.73518 0.73866 0.74377 0.74697 0.74824 0.75530 0.76080 0.76914 0.78125 0.78324 0.80499 0.80723 0.82739 0.83649 0.83904 0.84830 0.85801 0.86426 0.86597 0.87069 0.87908 0.88462 0.88572 0.88886 0.90804 0.90866 0.91632 0.91819 0.92474 0.93172 0.94160 0.95141 0.96723 0.97142 0.97819 0.98495 0.99033 1.00071 1.02630 1.02871 1.04096 1.04533 1.04820 1.05910 1.06577 1.08255 1.09601 1.10384 1.10572 1.12031 1.12882 1.14401 1.14794 1.15414 1.16673 1.16777 1.17919 1.23909 1.26336 1.27681 1.28151 1.30471 1.36767 1.37138 1.38344 1.38588 1.38680 1.39252 1.42092 1.44322 1.45965 1.46147 1.47687 1.48142 1.48781 1.49447 1.50294 1.50749 1.52025 1.52281 1.52578 1.53977 1.54307 1.55141 1.55319 1.55518 1.55857 1.56062 1.56300 1.57250 1.57538 1.57711 1.58030 1.58729 1.59673 1.60618 1.61804 1.63650 1.63849 1.66328 1.66587 1.66958 1.67813 1.68544 1.70459 1.70938 1.71309 1.71432 1.73196 1.73465 1.73534 1.75059 1.75195 1.77291 1.77473 1.78112 1.79584 1.80533 1.80943 1.81168 1.83506 1.83592 1.83767 1.87082 1.87542 1.88437 1.90016 1.90802 1.91395 1.92387 1.94468 1.95431 1.96140 1.96875 1.97478 1.97777 1.98853 2.00387 2.00517 2.01346 2.02130 2.03372 2.04047 2.05532 2.06137 2.08201 2.09097 2.09710 2.10664 2.10711 2.11303 2.15488 2.16207 2.17833 2.18717 2.18855 2.19800 2.21873 2.22583 2.22952 2.23941 2.26162 2.29168 2.30516 2.32289 2.34579 2.35408 2.38983 2.39863 2.40587 2.41422 2.42587 2.43006 2.43694 2.44658 2.45565 2.46061 2.48241 2.48548 2.49233 2.50328 2.50691 2.51089 2.51675 2.52283 2.53196 2.53775 2.57184 2.60700 2.61506 2.62763 2.63300 2.63825 2.64126 2.64915 2.66204 2.67749 2.68086 2.68775 2.69768 2.70112 2.70971 2.71770 2.72308 2.72606 2.74485 2.75357 2.75580 2.76226 2.76523 2.77239 2.79287 2.80010 2.80459 2.81868 2.82176 2.82971 2.83718 2.84514 2.85494 2.86780 2.90788 2.91400 2.93390 2.93987 2.94548 2.95347 2.95519 2.96208 2.97146 2.98344 3.00280 3.02838 3.06113 3.06238 3.09068 3.09506 3.11012 3.15600 3.17823 3.21591 3.22286 3.28597 3.34213 3.35068 3.36413 3.38623 3.42387 3.50914 3.51593 3.53490 3.53644 3.55137 3.55761 3.64285 3.64865 3.66300 3.67418 3.67672 3.68962 3.75209 3.75928 3.79412 3.79637 3.81134 3.81159 3.84101 3.84356 3.95387 3.95801 4.01877 4.03261 4.03581 4.04011 4.12559 4.16245 4.17913 4.21858 4.26148 4.63606 4.81188 4.82917 4.91441 4.91718 5.06327 5.09057 23.62233 23.72193 23.88831 23.89336 23.89656 23.91142 23.91897 23.96501 23.96570 23.96653 23.96894 23.98650 24.10919 24.15098 24.15571 24.20865 24.21000 35.60674 35.61131 -14.33700 -14.33692 -10.21370 -10.21366 -10.20003 -10.19983 -10.19980 -10.19965 -10.17590 -10.17585 -10.16917 -10.16914 -10.16864 -10.16861 -10.16807 -10.16807 -10.16792 -10.16788 -10.15754 -0.95345 -0.95343 -0.85152 -0.83997 -0.77886 -0.75331 -0.75189 -0.74237 -0.72398 -0.72267 -0.69637 -0.66479 -0.62016 -0.60348 -0.59418 -0.57932 -0.56046 -0.52983 -0.52250 -0.49369 -0.48742 -0.47337 -0.46764 -0.46723 -0.45652 -0.44341 -0.44044 -0.42481 -0.42009 -0.42001 -0.41519 -0.40941 -0.40876 -0.39604 -0.39310 -0.38332 -0.38166 -0.37466 -0.37264 -0.36423 -0.36024 -0.32704 -0.32452 -0.30927 -0.28224 -0.25596 -0.25556 -0.22517 -0.19071 -0.07776 -0.00772 -0.00388 -0.00068 0.00023 0.00540 0.01743 0.01932 0.02345 0.03239 0.03462 0.03629 0.03954 0.04136 0.04372 0.04845 0.05049 0.05354 0.06218 0.06501 0.07010 0.07172 0.07243 0.07718 0.08114 0.08416 0.09189 0.09592 0.09705 0.10145 0.10540 0.10616 0.11152 0.11522 0.12762 0.13033 0.13143 0.13224 0.13464 0.14419 0.14683 0.14988 0.15260 0.15307 0.15545 0.15923 0.16182 0.16842 0.16881 0.17237 0.17599 0.18479 0.18900 0.19086 0.19307 0.19486 0.19578 0.19895 0.20189 0.20386 0.20700 0.21002 0.21292 0.21473 0.21525 0.21809 0.22096 0.22214 0.22640 0.23294 0.23502 0.23850 0.24244 0.24373 0.24627 0.24690 0.25211 0.25302 0.25860 0.25915 0.26043 0.26467 0.26855 0.27185 0.27706 0.27974 0.28083 0.28301 0.28691 0.28878 0.29315 0.29644 0.30362 0.30627 0.31191 0.31549 0.31596 0.31878 0.32643 0.33060 0.33362 0.33546 0.34328 0.34596 0.35370 0.35561 0.36148 0.36983 0.38422 0.39363 0.40104 0.41091 0.42530 0.43166 0.44145 0.44485 0.44534 0.46389 0.46723 0.49091 0.49588 0.51085 0.51411 0.51905 0.52088 0.52724 0.53111 0.53333 0.53704 0.54195 0.54725 0.55561 0.56057 0.56797 0.57087 0.58289 0.58768 0.59939 0.60159 0.60713 0.61140 0.62033 0.62297 0.63127 0.63575 0.63759 0.64159 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1.71400 1.71543 1.73351 1.73703 1.73826 1.75242 1.75453 1.77325 1.77606 1.78117 1.79844 1.80713 1.81202 1.81304 1.83549 1.83742 1.83956 1.87348 1.87834 1.88689 1.90130 1.90984 1.91689 1.92519 1.94624 1.95765 1.96405 1.97143 1.97707 1.97874 1.98943 2.00622 2.00876 2.01805 2.02263 2.03552 2.04297 2.05641 2.06283 2.08341 2.09203 2.09829 2.10746 2.10869 2.11532 2.15682 2.16346 2.18086 2.18796 2.18923 2.19930 2.22103 2.22783 2.23155 2.24004 2.26457 2.29426 2.30652 2.32432 2.34929 2.35783 2.39204 2.40070 2.40710 2.41734 2.42687 2.43093 2.43838 2.44718 2.45629 2.46120 2.48346 2.48637 2.49475 2.50478 2.50757 2.51142 2.51809 2.52476 2.53280 2.53812 2.57314 2.60783 2.61636 2.62860 2.63397 2.64002 2.64266 2.65087 2.66344 2.67851 2.68195 2.69000 2.69983 2.70349 2.71175 2.71833 2.72529 2.72754 2.74613 2.75471 2.75656 2.76345 2.76759 2.77414 2.79829 2.80309 2.80600 2.81968 2.82552 2.83064 2.83919 2.84756 2.85597 2.86911 2.90890 2.91751 2.93700 2.94495 2.94815 2.95572 2.95788 2.96387 2.97458 2.98600 3.00832 3.03847 3.06236 3.06330 3.09381 3.09751 3.11226 3.15659 3.17912 3.21653 3.22360 3.28775 3.34299 3.35160 3.36508 3.38754 3.42579 3.51076 3.51664 3.53540 3.53659 3.55281 3.55785 3.64346 3.64932 3.66650 3.67531 3.67817 3.69464 3.75297 3.76020 3.79456 3.79683 3.81140 3.81165 3.84128 3.84384 3.95667 3.96079 4.02018 4.03447 4.03983 4.04476 4.12874 4.16396 4.18100 4.22070 4.26499 4.64100 4.81395 4.83118 4.91589 4.91868 5.06554 5.09297 23.62354 23.72286 23.88952 23.89424 23.89723 23.91137 23.91952 23.96523 23.96637 23.96776 23.97073 23.98513 24.11381 24.15180 24.15641 24.20923 24.21063 35.60860 35.61318 -0.5258 -0.0115 -2.2916 2.3512 -123.9747 -58.1393 -104.7701 1.4175 -0.0534 0.6395 -28.3466 37.4887 -9.1421 1.4175 -0.0534 0.6395 0.0566 1.3559 -8.4703 -14.3719 -0.4849 -6.8631 1.5111 -0.5104 -55.4949 13.9900 -227.4945 -8746.8486 -1168.7099 0.8835 -0.1163 72.7674 12.5918 -4.6157 -7.7019 -2062.6390 -254.9625 -1925.7173 4.3522 5.4969 -1.5402 GINC-KIMIK2229 EGARCIAP 2024-07-15T00:00:00.000 0 Energy of S1 with B3LYP 0 2 Version=EM64L-G09RevD.01 HF=-770.1524352 S2=0.77818 S2-1=0. S2A=0.750678 RMSD=9.209e-09 PG=C01 [X(C17H21N2)] 0 0.0068575391 0.0000984251 1.4892676691 0 0.0287001584 -1.2828138209 0.9015771382 0 0.3565624747 -1.5857555198 -0.4676231924 0 -0.228832332 -2.436168382 1.7241022331 0 0.3763431132 -2.8722293505 -0.9511439634 0 0.6394624672 -0.7872177219 -1.1395916093 0 -0.2097271582 -3.7157960593 1.2444903366 0 -0.4621337124 -2.2736197588 2.7727892197 0 0.0832112206 -3.9918191027 -0.1282044082 0 0.6354049096 -3.0192182757 -1.9925561081 0 -0.4285092081 -4.5267337639 1.9279981977 0 0.0059158608 1.280511719 0.8956847583 0 0.2293621594 2.4378149614 1.7221066659 0 -0.2773251774 1.5776779146 -0.4847602946 0 0.2355598227 3.7146386515 1.2344344215 0 0.408427385 2.2814783056 2.7823858113 0 -0.2726714978 2.8614275255 -0.976139084 0 -0.5561487653 0.7782465085 -1.1575193464 0 0.0093491335 3.9830996615 -0.1524131171 0 -0.5108481977 3.0048071479 -2.0230293918 0 -0.4061956563 -6.3700924564 0.2000669052 0 0.24243246 -5.5069111736 -2.0425262615 0 -1.4697751304 -6.2390435532 0.4423295211 0 0.1522095281 -6.4546456718 1.1363275467 0 -0.5906754263 -5.069708733 -2.610455402 0 1.1759461635 -5.0777890908 -2.4172141103 0 0.1037674709 -5.2828653681 -0.6157831903 0 0.0755006651 5.2658123805 -0.6596081738 0 -0.3457043484 5.5173657691 -2.0250499723 0 0.1303497762 6.3972030111 0.248459431 0 -1.4133466246 5.3026649985 -2.1747761477 0 0.2293956998 4.9088186607 -2.7279418575 0 -0.769120435 6.4677723686 0.8759386326 0 1.0031888228 6.3321787535 0.9031620487 0 0.4172315313 4.5293337144 1.9242479436 0 -0.2884402765 -7.3082101371 -0.3403594398 0 0.2686694337 -6.5781230604 -2.2367112216 0 0.2198754141 7.3152355666 -0.3307132355 0 -0.16629003 6.563798422 -2.2683986999 0 -0.0124419333 0.0024203641 2.5779573473 Gaussian 09 15-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 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:.0069,.0001,1.4893;.0287,-1.2828,.9016;.3566,-1.5858,-.4676;-.2288,-2.4362,1.7241;.3763,-2.8722,-.9511;.6395,-.7872,-1.1396;-.2097,-3.7158,1.2445;-.4621,-2.2736,2.7728;.0832,-3.9918,-.1282;.6354,-3.0192,-1.9926;-.4285,-4.5267,1.928;.0059,1.2805,.8957;.2294,2.4378,1.7221;-.2773,1.5777,-.4848;.2356,3.7146,1.2344;.4084,2.2815,2.7824;-.2727,2.8614,-.9761;-.5561,.7782,-1.1575;.0093,3.9831,-.1524;-.5108,3.0048,-2.023;-.4062,-6.3701,.2001;.2424,-5.5069,-2.0425;-1.4698,-6.239,.4423;.1522,-6.4546,1.1363;-.5907,-5.0697,-2.6105;1.1759,-5.0778,-2.4172;.1038,-5.2829,-.6158;.0755,5.2658,-.6596;-.3457,5.5174,-2.025;.1303,6.3972,.2485;-1.4133,5.3027,-2.1748;.2294,4.9088,-2.7279;-.7691,6.4678,.8759;1.0032,6.3322,.9032;.4172,4.5293,1.9242;-.2884,-7.3082,-.3404;.2687,-6.5781,-2.2367;.2199,7.3152,-.3307;-.1663,6.5638,-2.2684;-.0124,.0024,2.578; nprocshared=36 mem=41GB chk=FLUOar2dmn2_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 36 37 38 39 40 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 -3.6000000 -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 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -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 40 40 40 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 -0.0338728961 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.411283 0.000000 2.542961 1.440131 0.000000 2.458880 1.439825 2.422715 0.000000 3.787136 2.465699 1.374481 2.777288 0.000000 2.816195 2.187468 1.081312 3.416682 2.109981 0.000000 3.730241 2.468570 2.790894 1.366689 2.424024 3.870600 0.000000 2.652767 2.173488 3.412286 1.086552 3.863814 4.327774 2.116431 0.000000 4.307836 2.898643 2.445213 2.438947 1.420083 3.406140 1.430487 3.415461 0.000000 4.651284 3.429169 2.111395 3.860104 1.083170 2.389433 3.417300 4.946617 2.174092 0.000000 4.568833 3.433016 3.873589 2.109955 3.416816 4.953247 1.082898 2.406517 2.185397 4.333043 0.000000 1.411311 2.563434 3.193282 3.815114 4.559962 2.969720 5.013109 4.046535 5.371387 5.217841 5.914262 0.000000 2.458899 3.815313 4.582599 4.895473 5.946801 4.331089 6.187717 4.876445 6.692175 6.613834 6.998580 1.439532 0.000000 2.542893 3.193430 3.226363 4.581745 4.521777 2.619549 5.569178 5.047601 5.592532 4.923208 6.565676 1.440195 2.422154 0.000000 3.730289 5.012795 5.568287 6.187719 6.941427 5.105472 7.443772 6.221941 7.827483 7.477845 8.297122 2.468291 1.366800 2.790212 0.000000 2.652943 4.047939 5.051806 4.876705 6.364038 4.985196 6.222101 4.637552 6.923262 7.137855 6.912466 2.173382 1.086599 3.411720 2.116598 0.000000 3.787291 4.559757 4.520173 5.946238 5.770326 3.764481 6.942264 6.360744 6.914668 6.036531 7.939976 2.465893 2.777052 1.374586 2.423407 3.863515 0.000000 2.815665 2.971514 2.626310 4.329358 3.773341 1.969895 5.107453 4.976952 4.921564 4.066673 6.138365 2.187198 3.415178 1.081406 3.869192 4.325849 2.110190 0.000000 4.308065 5.370392 5.588565 6.692163 6.911454 4.911974 7.827664 6.922835 7.975298 7.267085 8.771379 2.898707 2.439290 2.445136 1.430590 3.415820 1.419933 3.406040 0.000000 4.651078 5.218058 4.923917 6.612469 6.039504 4.059942 7.478895 7.131903 7.272967 6.132186 8.505381 3.429159 3.859461 2.111280 3.416439 4.945734 1.083174 2.389295 2.174136 0.000000 6.512448 5.153800 4.890551 4.222547 3.764665 5.835801 2.859145 4.837677 2.450197 4.137739 2.526701 7.693209 8.961014 7.978261 10.157931 9.065410 9.307108 7.277656 10.367522 9.635448 0.000000 6.546466 5.153293 4.227151 4.882524 2.854925 4.821663 3.770546 5.842760 2.446525 2.519036 4.144391 7.399874 8.791547 7.272426 9.786496 9.163315 8.451722 6.397201 9.679213 8.545008 2.488981 0.000000 6.496416 5.198129 5.081005 4.200564 4.084772 6.055887 2.932228 4.708606 2.790572 4.552771 2.494685 7.676386 8.933799 7.961317 10.129728 9.033427 9.287825 7.255108 10.345711 9.614900 1.098666 3.105186 0.000000 6.466020 5.178630 5.130352 4.079072 4.152286 6.126742 2.764777 4.531711 2.769353 4.671783 2.163521 7.740282 8.912067 8.205525 10.170099 8.893538 9.562022 7.620908 10.517975 9.995120 1.093412 3.318351 1.777344 0.000000 6.547344 5.201785 4.198443 5.084767 2.918451 4.692165 4.103512 6.067451 2.788824 2.467708 4.573694 7.278340 8.706691 6.986023 9.624479 9.171744 8.104014 6.025844 9.399752 8.096249 3.102268 1.098981 3.385211 4.063042 0.000000 6.512473 5.170337 4.082474 5.109018 2.766445 4.508784 4.145262 6.122320 2.759160 2.170307 4.664634 7.264452 8.632167 7.081075 9.566904 9.043436 8.197948 6.235394 9.412225 8.266137 3.320148 1.093611 4.065137 3.946065 1.777177 0.000000 5.687736 4.278835 3.708703 3.699915 2.449067 4.557652 2.452469 4.567081 1.380201 2.702266 2.706636 6.735876 8.067863 6.872369 9.186716 8.298172 8.160948 6.120951 9.278024 8.428737 1.451805 1.450869 2.123656 2.108390 2.122829 2.106366 0.000000 5.687717 6.732310 6.860017 8.068160 8.148817 6.098165 9.185654 8.301412 9.272874 8.410230 10.141188 4.278598 3.700515 3.709096 2.453397 4.567758 2.449996 4.559073 1.380933 2.704601 11.677558 10.862408 11.660354 11.857504 10.539098 10.549419 10.548807 0.000000 6.550952 7.412676 7.305689 8.793663 8.488812 6.442233 9.795900 9.150534 9.706008 8.592840 10.794322 5.158029 4.884211 4.230639 3.769872 5.843896 2.856494 4.822463 2.446795 2.517981 12.094067 11.039968 12.065018 12.392388 10.606076 10.711047 10.901057 1.450905 0.000000 6.517500 7.708408 8.018203 8.962979 9.349970 7.334970 10.167619 9.050218 10.395955 9.692586 11.066416 5.158964 4.225896 4.891997 2.859959 4.841209 3.763479 5.832729 2.450150 4.132692 12.778656 12.123082 12.738631 12.882500 11.839904 11.826856 11.712029 1.451771 2.483865 0.000000 6.599955 7.410262 7.314184 8.746077 8.457492 6.509401 9.719708 9.098533 9.634084 8.572300 10.696716 5.255450 5.107989 4.245259 4.106512 6.084397 2.949154 4.715926 2.802725 2.473395 11.954392 10.936454 11.834841 12.314574 10.414065 10.701263 10.806736 2.124561 1.099261 3.074587 0.000000 6.475331 7.179833 6.877842 8.601134 7.982688 5.927549 9.505631 9.073240 9.273692 7.972415 10.542308 5.132760 5.090068 4.047855 4.138421 6.107265 2.740930 4.488311 2.745674 2.161047 11.670092 10.438266 11.713780 12.002785 10.012858 10.036177 10.409007 2.104550 1.093218 3.329274 1.777557 0.000000 6.542868 7.791583 8.242065 8.960550 9.585716 7.660375 10.205578 8.950096 10.542193 10.010192 11.049978 5.244878 4.237160 5.099646 2.952566 4.748286 4.084407 6.045743 2.799486 4.523588 12.860766 12.366637 12.733503 12.957837 12.054056 12.162571 11.877064 2.125087 3.081929 1.098980 3.328568 4.051583 0.000000 6.436726 7.677092 8.061691 8.892454 9.410235 7.415588 10.126671 8.927623 10.416094 9.796381 11.000729 5.149170 4.054078 5.115792 2.747819 4.504819 4.147976 6.125692 2.760458 4.682553 12.799547 12.223742 12.820435 12.817231 12.036983 11.884532 11.748421 2.107129 3.325336 1.093029 4.046387 3.976132 1.777697 0.000000 4.568543 5.914209 6.566509 6.998262 7.940572 6.140213 8.296825 6.911836 8.771213 8.507032 9.095474 3.432487 2.109646 3.872725 1.082855 2.406103 3.416156 4.951304 2.185695 4.332033 11.065637 10.793149 11.032444 11.015392 10.664006 10.569804 10.140477 2.708412 4.141888 2.525768 4.555333 4.671420 2.502784 2.153187 0.000000 7.539636 6.160226 5.760096 5.291724 4.526911 6.634992 3.927262 5.921905 3.343888 4.688144 3.591890 8.682200 9.975314 8.887068 11.147096 10.109366 10.189504 8.132048 11.296800 10.451754 1.089032 2.534537 1.775182 1.761632 3.202432 3.381203 2.081275 12.583339 12.935875 13.724447 12.793149 12.458912 13.837924 13.757720 12.072856 0.000000 7.564685 6.160092 5.297276 5.752507 3.924019 5.905569 4.532168 6.645142 3.342030 3.586072 4.694578 8.463988 9.846874 8.359697 10.862361 10.183487 9.538721 7.480719 10.768053 9.616957 2.537047 1.088986 3.211608 3.377307 1.775802 1.762593 2.081416 11.950037 12.112931 13.211900 11.999422 11.497508 13.452174 13.306924 11.862177 2.107024 0.000000 7.541150 8.688011 8.903093 9.975645 10.207539 8.153532 11.151210 10.101634 11.309694 10.475463 12.072879 6.161795 5.291823 5.761120 3.926096 5.921626 4.527205 6.634610 3.343537 4.688036 13.709920 12.935929 13.681045 13.847975 12.619075 12.603754 12.601861 2.080661 2.534362 1.089146 3.180947 3.396710 1.775476 1.761371 3.589575 14.632281 14.023574 0.000000 7.565196 8.464992 8.362499 9.845983 9.542968 7.480701 10.863348 10.178461 10.773288 9.620448 11.860793 6.160698 5.753643 5.296706 4.533104 6.646728 3.922856 5.904122 3.341893 3.584040 13.169526 12.079739 13.151421 13.460070 11.646270 11.719655 11.964427 2.081211 1.089233 2.539749 1.776055 1.762585 3.203043 3.388233 4.696576 14.005887 13.149156 2.113861 0.000000 1.088863 2.112764 3.454566 2.592799 4.568295 3.855992 3.955021 2.328205 4.825599 5.517209 4.594431 2.112793 2.592701 3.454249 3.955644 2.326591 4.568724 3.853740 4.827132 5.516504 6.813099 7.194898 6.755783 6.618089 7.278769 7.223056 6.176385 6.180037 7.191200 6.807363 7.255591 7.230753 6.728314 6.625880 4.594007 7.876425 8.158652 7.873475 8.158586 0.000000 1.2783349 0.1204724 0.1111687 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= 544 RedAO= T EigKep= 1.05D-06 NBF= 544 NBsUse= 539 1.00D-06 EigRej= 7.84D-07 NBFU= 539 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= 550 550 550 550 550 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -770.152435169603 -770.152435169620 -0.000000000017 -770.152435170 2 0.7782 7.665476904057e+02 -4.364785306175e+03 1.539686305779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1240863 IEndB= 1240863 NGot= 5502926848 MDV= 5502266686 LenX= 5502266686 LenY= 5501949154 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. 0.7782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 0.03183 -0.02547 0.01204 0.01328 -0.01053 -0.00238 -0.01036 -0.00206 0.00895 0.00077 0.00082 -0.02553 0.01322 0.01210 -0.01045 -0.00206 -0.01057 -0.00239 0.00870 0.00078 -0.00170 -0.00180 0.00202 0.00136 0.00186 0.00139 0.01236 0.01209 -0.00188 -0.00162 0.00202 0.00111 0.00199 0.00132 0.00083 0.00001 0.00001 0.00002 0.00006 -0.00711 35.78140 -28.63509 13.53259 14.92965 -11.84243 -10.62495 -11.65216 -9.19736 10.05927 3.43735 3.67684 -28.69928 14.85713 13.59748 -11.74536 -9.21644 -11.88022 -10.68597 9.77992 3.48409 -1.91247 -2.01835 9.03382 6.07814 8.30319 6.21395 3.99516 3.90493 -2.11308 -1.82400 9.04121 4.96914 8.89390 5.92016 3.70282 0.06281 0.06435 0.09257 0.25289 -31.79356 12.76769 -10.21771 4.82876 5.32727 -4.22567 -3.79125 -4.15778 -3.28185 3.58940 1.22653 1.31199 -10.24061 5.30139 4.85192 -4.19104 -3.28865 -4.23916 -3.81302 3.48972 1.24321 -0.68242 -0.72020 3.22349 2.16883 2.96278 2.21729 1.42557 1.39338 -0.75400 -0.65085 3.22613 1.77311 3.17356 2.11246 1.32126 0.02241 0.02296 0.03303 0.09024 -11.34473 11.93539 -9.55164 4.51399 4.97999 -3.95021 -3.54410 -3.88674 -3.06791 3.35541 1.14658 1.22646 -9.57305 4.95581 4.53563 -3.91783 -3.07427 -3.96282 -3.56446 3.26223 1.16217 -0.63793 -0.67325 3.01336 2.02745 2.76964 2.07275 1.33264 1.30255 -0.70485 -0.60842 3.01582 1.65753 2.96669 1.97475 1.23513 0.02095 0.02147 0.03088 0.08436 -10.60519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.576724 -0.095275 0.137357 0.138503 -0.050080 -0.001872 -0.061552 -0.003254 0.159144 -0.002830 -0.002921 -0.097846 0.143363 0.142083 -0.064528 -0.003343 -0.050796 -0.001859 0.164371 -0.002933 -0.002874 -0.003192 -0.000239 -0.001721 -0.001648 -0.001106 0.189917 0.198406 -0.003225 -0.003383 -0.000509 -0.001829 -0.001441 -0.001188 -0.002973 -0.001243 -0.001448 -0.001424 -0.001357 -0.002282 -0.293033 0.056975 -0.085404 -0.073459 0.031528 0.001371 0.034116 -0.006168 -0.081180 0.003730 0.001250 0.057105 -0.073142 -0.084368 0.034464 -0.006189 0.031693 0.001346 -0.082817 0.003761 0.003080 -0.000842 0.001124 0.001284 -0.000648 -0.000898 -0.096267 -0.104535 -0.000928 0.003392 -0.000582 -0.000950 0.001615 0.001019 0.001202 0.002958 0.000378 0.003061 0.000392 -0.034212 -0.283691 0.038300 -0.051953 -0.065044 0.018552 0.000501 0.027436 0.009422 -0.077964 -0.000900 0.001671 0.040742 -0.070222 -0.057714 0.030064 0.009532 0.019104 0.000513 -0.081554 -0.000828 -0.000206 0.004034 -0.000886 0.000438 0.002296 0.002005 -0.093650 -0.093871 0.004153 -0.000010 0.001090 0.002779 -0.000174 0.000168 0.001771 -0.001715 0.001070 -0.001638 0.000964 0.036494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.017829 0.007922 -0.024688 -0.031097 0.007216 0.003962 0.005031 -0.000409 -0.022271 0.000701 -0.000477 0.008290 -0.033838 -0.029768 0.005265 -0.000524 0.007788 0.003634 -0.017535 0.000778 0.001941 0.000011 0.001671 0.000058 0.000192 -0.000400 -0.051954 -0.000023 -0.000293 0.000544 -0.000599 0.000187 -0.000743 0.001209 -0.000263 0.000836 -0.000250 0.000229 -0.000381 0.001138 0.014319 -0.032958 0.090557 0.055343 -0.017315 -0.002309 -0.021905 -0.001619 0.051661 -0.000899 -0.000941 0.028267 -0.045517 -0.084183 0.016466 0.001105 0.016602 0.002345 -0.044720 0.000690 -0.001295 -0.001220 -0.001045 -0.000252 0.000781 -0.001669 0.066191 -0.064578 0.001756 0.000623 0.001784 -0.000010 -0.000604 0.000915 0.000759 -0.000072 -0.000123 -0.000061 0.000400 -0.000808 0.000303 0.011164 -0.010104 -0.008475 0.001851 -0.008591 0.005239 -0.000581 -0.002711 -0.000546 0.002787 -0.010890 0.007502 0.011035 -0.004836 0.000643 -0.001852 0.008705 0.001147 0.000534 -0.002786 0.001979 -0.001003 -0.002061 0.001040 0.000797 -0.010445 -0.000977 -0.001826 0.003013 -0.001195 -0.000708 0.001648 0.001766 -0.002843 -0.000509 0.002368 0.000660 -0.002398 0.000159 -0.0205 0.9998 -0.001 -0.0166 6.0E-4 0.9999 0.9997 0.0205 0.0166 -0.2934 -0.2839 0.5773 -39.371 -38.101 77.472 -14.049 -13.595 27.644 -13.133 -12.709 25.842 1 C 13 0.971 -0.0639 0.2305 -0.2326 -0.478 0.847 -0.0561 0.876 0.479 -0.1036 0.041 0.0626 -13.905 5.508 8.397 -4.962 1.965 2.996 -4.638 1.837 2.801 2 C 13 -0.2652 0.5298 0.8056 0.278 0.8421 -0.4622 0.9233 -0.1014 0.3706 -0.0884 -0.088 0.1764 -11.864 -11.81 23.673 -4.233 -4.214 8.447 -3.957 -3.939 7.897 3 C 13 -0.1799 0.3654 0.9133 0.2157 0.9205 -0.3257 0.9597 -0.1384 0.2444 -0.0793 -0.0777 0.1571 -10.646 -10.433 21.079 -3.799 -3.723 7.521 -3.551 -3.48 7.031 4 C 13 0.9692 -0.0859 0.2308 -0.2328 -0.0136 0.9724 0.0804 0.9962 0.0332 -0.0548 0.0227 0.0322 -7.359 3.042 4.317 -2.626 1.086 1.54 -2.455 1.015 1.44 5 C 13 -0.2113 0.7116 0.67 0.9211 -0.0844 0.38 0.327 0.6975 -0.6377 -0.0079 -0.0032 0.0111 -4.212 -1.701 5.913 -1.503 -0.607 2.11 -1.405 -0.567 1.972 6 H 1 0.9716 -0.0602 0.2287 -0.2165 -0.6156 0.7577 -0.0952 0.7857 0.6112 -0.067 0.0294 0.0376 -8.993 3.95 5.043 -3.209 1.409 1.8 -3.0 1.318 1.682 7 C 13 0.1624 0.9853 0.0532 0.979 -0.1677 0.1163 -0.1235 -0.0332 0.9918 -0.0063 -0.0034 0.0096 -3.344 -1.801 5.145 -1.193 -0.643 1.836 -1.115 -0.601 1.716 8 H 1 -0.2197 -0.2916 0.931 0.0228 0.9525 0.3037 0.9753 -0.088 0.2026 -0.0893 -0.0826 0.1719 -11.984 -11.081 23.065 -4.276 -3.954 8.23 -3.997 -3.696 7.694 9 C 13 0.9353 -0.0671 0.3476 -0.3328 0.168 0.9279 0.1206 0.9835 -0.1348 -0.0032 -7.0E-4 0.0039 -1.715 -0.361 2.076 -0.612 -0.129 0.741 -0.572 -0.12 0.692 10 H 1 0.9779 -0.0256 0.2075 0.1574 0.7434 -0.65 -0.1376 0.6683 0.731 -0.0031 -0.0013 0.0044 -1.658 -0.688 2.346 -0.592 -0.245 0.837 -0.553 -0.229 0.782 11 H 1 0.9786 -0.0636 -0.1958 0.202 0.4814 0.8529 -0.0401 0.8742 -0.4839 -0.104 0.0413 0.0628 -13.961 5.54 8.421 -4.982 1.977 3.005 -4.657 1.848 2.809 12 C 13 0.1309 -0.3725 0.9187 0.2102 0.9161 0.3415 0.9689 -0.1484 -0.1982 -0.0798 -0.0781 0.1579 -10.702 -10.481 21.183 -3.819 -3.74 7.559 -3.57 -3.496 7.066 13 C 13 0.2549 -0.4484 0.8567 0.2561 0.8857 0.3873 0.9324 -0.1207 -0.3406 -0.0885 -0.0882 0.1767 -11.88 -11.829 23.709 -4.239 -4.221 8.46 -3.963 -3.946 7.909 14 C 13 0.9839 -0.0587 -0.1687 0.1689 0.6131 0.7718 -0.0581 0.7879 -0.6131 -0.0677 0.0298 0.0378 -9.08 4.002 5.078 -3.24 1.428 1.812 -3.029 1.335 1.694 15 C 13 0.1918 0.98 -0.0531 0.9779 -0.1955 -0.0743 0.0832 0.0377 0.9958 -0.0063 -0.0033 0.0096 -3.376 -1.772 5.148 -1.204 -0.632 1.837 -1.126 -0.591 1.717 16 H 1 0.9714 -0.0917 -0.2191 0.2209 0.0097 0.9753 0.0873 0.9957 -0.0297 -0.0553 0.0228 0.0324 -7.417 3.066 4.352 -2.647 1.094 1.553 -2.474 1.023 1.452 17 C 13 -0.1588 0.7085 -0.6876 0.9362 -0.113 -0.3327 0.3134 0.6966 0.6454 -0.0079 -0.0031 0.011 -4.224 -1.67 5.894 -1.507 -0.596 2.103 -1.409 -0.557 1.966 18 H 1 0.1852 0.3011 0.9354 0.0116 0.9512 -0.3085 0.9826 -0.068 -0.1726 -0.09 -0.0834 0.1734 -12.082 -11.192 23.274 -4.311 -3.994 8.305 -4.03 -3.733 7.763 19 C 13 0.9614 -0.0876 -0.2608 0.2453 -0.156 0.9568 0.1245 0.9839 0.1285 -0.0032 -7.0E-4 0.0039 -1.703 -0.394 2.097 -0.608 -0.141 0.748 -0.568 -0.131 0.699 20 H 1 0.9584 -0.1918 0.2116 -0.0835 0.5202 0.8499 0.273 0.8322 -0.4825 -0.0035 -0.0018 0.0053 -0.476 -0.239 0.715 -0.17 -0.085 0.255 -0.159 -0.08 0.239 21 C 13 0.9676 -0.1553 0.1989 0.2095 0.9338 -0.2901 -0.1407 0.3224 0.9361 -0.0034 -0.0015 0.0049 -0.462 -0.195 0.657 -0.165 -0.07 0.235 -0.154 -0.065 0.219 22 C 13 0.6933 -0.1614 0.7024 -0.4748 0.6309 0.6136 0.5422 0.7589 -0.3608 -0.0017 -0.0011 0.0028 -0.9 -0.592 1.491 -0.321 -0.211 0.532 -0.3 -0.197 0.497 23 H 1 0.9578 0.1479 0.2465 -0.2842 0.6167 0.7341 0.0434 0.7732 -0.6327 -0.0018 -0.0012 0.003 -0.948 -0.638 1.587 -0.338 -0.228 0.566 -0.316 -0.213 0.529 24 H 1 0.9819 0.007 -0.1891 -0.0624 0.9554 -0.2888 0.1787 0.2954 0.9385 -0.0018 -0.001 0.0028 -0.959 -0.52 1.479 -0.342 -0.186 0.528 -0.32 -0.174 0.493 25 H 1 0.92 0.0641 0.3866 0.0303 0.972 -0.2332 -0.3907 0.2262 0.8923 -0.0018 -0.0011 0.0029 -0.979 -0.588 1.567 -0.349 -0.21 0.559 -0.327 -0.196 0.523 26 H 1 -0.2553 -0.294 0.9211 0.0926 0.9408 0.326 0.9624 -0.1685 0.213 -0.1087 -0.105 0.2137 -4.191 -4.05 8.241 -1.495 -1.445 2.94 -1.398 -1.351 2.749 27 N 14 0.1979 0.2832 0.9384 -0.059 0.9591 -0.277 0.9784 6.0E-4 -0.2066 -0.1078 -0.1043 0.212 -4.157 -4.021 8.178 -1.483 -1.435 2.918 -1.387 -1.341 2.728 28 N 14 0.9716 -0.0508 -0.2312 0.115 0.955 0.2734 0.2069 -0.2922 0.9337 -0.0036 -0.0015 0.0051 -0.487 -0.199 0.686 -0.174 -0.071 0.245 -0.162 -0.067 0.229 29 C 13 0.9846 -0.0012 -0.1751 0.1497 -0.5132 0.8451 0.0909 0.8583 0.505 -0.0035 -0.0017 0.0052 -0.469 -0.232 0.701 -0.167 -0.083 0.25 -0.156 -0.077 0.234 30 C 13 0.7781 -0.2148 -0.5903 0.3866 0.9044 0.1806 0.4951 -0.3687 0.7867 -0.0017 -0.0011 0.0028 -0.905 -0.574 1.48 -0.323 -0.205 0.528 -0.302 -0.192 0.494 31 H 1 0.9746 -0.2219 -0.0316 0.2239 0.9581 0.1783 -0.0093 -0.1809 0.9835 -0.0019 -0.001 0.0029 -0.998 -0.554 1.552 -0.356 -0.198 0.554 -0.333 -0.185 0.518 32 H 1 0.9462 0.0539 0.3189 -0.239 -0.548 0.8016 -0.218 0.8347 0.5057 -0.0017 -0.0011 0.0028 -0.9 -0.598 1.498 -0.321 -0.213 0.534 -0.3 -0.199 0.5 33 H 1 0.938 -0.3023 -0.1695 -0.0498 -0.6016 0.7973 0.343 0.7394 0.5793 -0.0017 -0.0012 0.003 -0.93 -0.652 1.582 -0.332 -0.233 0.564 -0.31 -0.217 0.528 34 H 1 0.9793 -0.0665 -0.1913 0.1762 0.7451 0.6433 0.0997 -0.6636 0.7414 -0.0031 -0.0013 0.0044 -1.656 -0.701 2.357 -0.591 -0.25 0.841 -0.552 -0.234 0.786 35 H 1 -0.0458 0.1149 0.9923 0.9814 -0.1803 0.0662 0.1866 0.9769 -0.1045 -0.0018 -0.0014 0.0032 -0.945 -0.748 1.693 -0.337 -0.267 0.604 -0.315 -0.25 0.565 36 H 1 0.3938 0.7089 -0.5852 0.9175 -0.2643 0.2972 -0.056 0.6539 0.7545 -0.0017 -0.0014 0.0031 -0.915 -0.756 1.671 -0.327 -0.27 0.596 -0.305 -0.252 0.557 37 H 1 0.2744 -0.1433 0.9509 0.9604 -0.0081 -0.2784 0.0476 0.9897 0.1354 -0.0018 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