Gaussian 09 GINC-KIMIK2192 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 41 41 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 332.22499999999985 1 1 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0007,-.0017,.4363;.0029,-1.2496,-.2674;.5878,-1.3919,-1.5591;-.5735,-2.4248,.2938;.5951,-2.5899,-2.2315;1.1051,-.5465,-1.9999;-.5933,-3.6233,-.3788;-1.0728,-2.3607,1.2543;-.0014,-3.7604,-1.6711;1.1168,-2.6407,-3.1783;-1.1142,-4.4558,.0756;-.0002,-.007,1.9042;-.7879,.9096,2.6339;.7832,-.9316,2.6276;-.796,.8908,4.0228;-1.4213,1.6104,2.0996;.7847,-.9279,4.0172;1.4135,-1.6317,2.0889;-.0051,-.0207,4.741;-1.4295,1.5896,4.5626;1.4099,-1.6376,4.5523;-.0073,1.2518,-.2585;.5657,2.4256,.3108;-.6039,1.4034,-1.5423;.5743,3.6299,-.35;1.0637,2.3573,1.2718;-.6229,2.6089,-2.2033;-1.1264,.5616,-1.984;-.0174,3.7737,-1.6419;-1.1609,2.6699,-3.1401;1.0828,4.4636,.1163;.0146,-.0054,6.2481;.7598,.7128,6.6152;-.9551,.2954,6.6574;.2765,-.9864,6.6566;.0031,4.9917,-2.3272;-.5286,5.0442,-3.4404;.5516,5.9568,-1.7862;.0148,-4.9793,-2.3408;.5196,-5.0199,-3.467;-.476,-5.9619,-1.7766; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-64744.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 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=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=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=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 41 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 0 2 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 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 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4327 1.4679 1.4332 1.4251 1.4241 1.3738 1.0847 1.3745 1.0845 1.4283 1.0822 1.428 1.082 1.3909 1.4117 1.4113 1.3891 1.0852 1.3896 1.0852 1.4043 1.0868 1.4038 1.0868 1.5074 1.4249 1.4238 1.3737 1.0845 1.375 1.0848 1.4282 1.0821 1.4278 1.082 1.3977 1.0981 1.0947 1.0944 1.2348 1.2348 1.2348 1.2348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 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 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 119.2115 121.5807 119.2077 122.2219 121.6135 116.1631 122.1965 119.0955 118.5712 122.1786 119.1167 118.5754 121.3615 118.1477 120.4003 121.3703 118.1858 120.377 116.7104 121.6311 121.6485 120.9494 121.0032 118.0469 120.7469 119.3711 119.8416 120.7532 119.3852 119.8351 121.1204 119.4303 119.4483 121.1147 119.4218 119.4633 118.2048 120.8043 120.98 121.6673 122.1537 116.1707 122.1802 119.1264 118.5947 122.181 119.1018 118.5551 121.3832 118.1051 120.457 121.3596 118.1911 120.356 116.695 121.6793 121.6243 110.469 111.4101 111.5456 107.249 107.4031 108.5812 118.2114 118.2113 123.5772 118.2114 118.2113 123.5772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 22 22 2 2 22 22 2 2 12 12 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 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 27 1 1 1 1 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 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 38 -150.9753 28.5793 29.141 -151.3043 -139.5769 40.1728 40.3096 -139.9408 -151.6095 29.4821 28.5069 -150.4016 179.7654 4.079 0.1879 -175.4984 179.0634 3.2574 -1.3564 -177.1623 0.7012 -175.8516 176.4093 -0.1435 1.639 -175.3963 177.4667 0.4314 -0.4604 -179.3314 176.0155 -2.8556 -0.6916 178.1792 176.2794 -4.8498 -2.6162 177.3612 178.5685 -1.4542 179.26 1.5743 -0.4969 -178.1826 179.6927 1.5694 -0.5506 -178.6738 1.1835 -178.4584 178.8583 -0.7835 0.936 -178.8963 179.0509 -0.7815 -0.796 178.0125 178.8458 -2.3457 -0.2603 -179.0665 179.572 0.7658 -86.4051 32.6943 154.2142 92.3701 -148.5305 -27.0106 179.4931 3.158 -1.5366 -177.8717 179.3018 3.9994 0.337 -174.9654 1.1694 -176.1541 177.5232 0.1998 1.2329 -175.2663 176.5599 0.0607 0.4131 -179.1542 177.6742 -1.8931 -1.5957 177.9719 174.8285 -5.6039 -179.9561 0.0212 0.4978 -179.5248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 0.10000e-02 0.10000e-05 F 41 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 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= 420 RedAO= T EigKep= 4.05D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Berny optimization. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00679 0.01122 0.01487 0.01532 0.01688 0.01716 0.01722 0.01725 0.01743 0.01752 0.01761 0.01862 0.01892 0.01953 0.01971 0.01974 0.02033 0.02060 0.02087 0.02089 0.02095 0.02106 0.02107 0.02114 0.02146 0.02159 0.02171 0.02182 0.02192 0.02220 0.02524 0.02721 0.05362 0.06980 0.07363 0.10957 0.10996 0.15429 0.15754 0.15974 0.15979 0.15984 0.15999 0.15999 0.16000 0.16000 0.16001 0.16014 0.16048 0.16053 0.16122 0.16281 0.18277 0.21651 0.21987 0.22004 0.22040 0.22993 0.23187 0.23891 0.24108 0.24857 0.24993 0.24998 0.25000 0.25001 0.25005 0.25008 0.25041 0.25247 0.26884 0.29302 0.31739 0.33891 0.34266 0.34308 0.35146 0.35184 0.35191 0.35217 0.35410 0.35419 0.35435 0.35472 0.35536 0.35732 0.35748 0.35754 0.36303 0.36680 0.37081 0.39124 0.39919 0.39943 0.40163 0.41135 0.41166 0.41539 0.41559 0.42279 0.43420 0.43710 0.44538 0.45933 0.45972 0.46616 0.47352 0.47436 0.47798 0.49721 0.50177 0.51032 0.87400 0.89100 0.89111 0.89181 -4.51040225e-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 R42 R43 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.75776 2.69343 2.75791 2.67409 2.67407 2.62214 2.04844 2.62335 2.04840 2.63486 2.04547 2.63340 2.04550 2.79847 2.69963 2.69923 2.60626 2.04820 2.60705 2.04819 2.66721 2.05136 2.66621 2.05136 2.83276 2.67404 2.67406 2.62328 2.04834 2.62220 2.04838 2.63341 2.04549 2.63480 2.04547 2.79845 2.07697 2.06752 2.06617 2.32114 2.32134 2.32115 2.32133 2.10950 2.06456 2.10912 2.09824 2.10349 2.08135 2.10260 2.09377 2.08585 2.10289 2.09171 2.08740 2.06855 2.11960 2.09504 2.06814 2.11881 2.09621 2.14240 2.07008 2.07069 2.11258 2.11242 2.05819 2.10509 2.08717 2.08864 2.10537 2.08734 2.08852 2.11286 2.08783 2.08242 2.11260 2.08764 2.08290 2.07186 2.10325 2.10786 2.10344 2.09839 2.08125 2.10299 2.09161 2.08741 2.10265 2.09384 2.08575 2.06813 2.11886 2.09617 2.06855 2.11958 2.09506 2.14237 2.07070 2.07011 1.91086 1.94571 1.95118 1.87044 1.87567 1.90692 2.04974 2.04995 2.18350 2.04977 2.04994 2.18348 -2.49139 0.66564 0.65014 -2.47602 -2.67261 0.46767 0.46904 -2.67386 -2.47714 0.64919 0.66440 -2.49246 3.13383 0.03945 -0.02300 -3.11738 3.12476 0.03569 -0.00154 -3.09061 0.02841 -3.11401 3.12300 -0.01942 0.01950 -3.11524 3.10870 -0.02604 -0.00998 3.12705 3.13243 -0.01374 -0.01404 3.13212 3.12079 -0.01623 0.01132 -3.13118 -3.13466 0.00603 3.12751 0.05886 -0.01281 -3.08146 3.13091 0.05662 -0.01196 -3.08624 0.02704 -3.10128 3.09563 -0.03268 0.02273 -3.10822 3.09697 -0.03398 -0.01634 3.10320 3.11202 -0.05164 -0.00874 -3.12821 3.12223 0.00276 -1.49270 0.57388 2.71403 1.62638 -2.59023 -0.45008 3.12523 0.03585 -0.00124 -3.09063 3.13353 0.03891 -0.02313 -3.11775 0.01930 -3.11539 3.10882 -0.02588 0.02828 -3.11409 3.12312 -0.01925 -0.01411 3.13210 3.12068 -0.01629 -0.00974 3.12723 3.13262 -0.01359 -3.13536 0.00527 0.01066 -3.13190 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00004 0.00006 0.00006 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00005 0.00001 0.00005 0.00003 0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00012 0.00008 -0.00008 -0.00011 -0.00015 -0.00013 0.00005 0.00007 0.00006 0.00010 -0.00013 -0.00009 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00010 0.00010 0.00010 0.00010 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00048 0.00046 0.00045 0.00049 0.00047 0.00045 0.00002 -0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00003 0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00014 0.00010 -0.00011 -0.00014 -0.00011 -0.00012 0.00014 0.00013 0.00011 0.00012 -0.00013 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00005 -0.00004 -0.00009 -0.00007 0.00003 0.00002 0.00003 0.00001 0.00007 0.00008 0.00006 0.00006 -0.00005 -0.00006 -0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00036 0.00033 0.00035 0.00032 0.00000 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00053 0.00051 0.00049 0.00056 0.00053 0.00051 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00005 0.00006 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 0.00002 0.00001 0.00003 2.75772 2.69344 2.75787 2.67412 2.67408 2.62214 2.04844 2.62333 2.04840 2.63485 2.04547 2.63339 2.04551 2.79852 2.69962 2.69921 2.60627 2.04820 2.60707 2.04820 2.66721 2.05136 2.66620 2.05135 2.83277 2.67406 2.67409 2.62326 2.04834 2.62219 2.04838 2.63341 2.04550 2.63479 2.04547 2.79850 2.07697 2.06753 2.06617 2.32111 2.32132 2.32112 2.32130 2.10949 2.06456 2.10914 2.09824 2.10352 2.08133 2.10261 2.09377 2.08585 2.10290 2.09169 2.08740 2.06855 2.11957 2.09506 2.06815 2.11879 2.09623 2.14240 2.07009 2.07069 2.11260 2.11240 2.05819 2.10509 2.08718 2.08862 2.10537 2.08735 2.08851 2.11287 2.08782 2.08242 2.11260 2.08763 2.08291 2.07185 2.10323 2.10789 2.10348 2.09839 2.08122 2.10301 2.09159 2.08742 2.10266 2.09383 2.08574 2.06814 2.11884 2.09618 2.06856 2.11955 2.09508 2.14236 2.07069 2.07013 1.91087 1.94569 1.95119 1.87043 1.87569 1.90690 2.04975 2.04993 2.18350 2.04976 2.04992 2.18351 -2.49126 0.66574 0.65003 -2.47616 -2.67272 0.46755 0.46919 -2.67373 -2.47703 0.64931 0.66426 -2.49258 3.13383 0.03946 -0.02297 -3.11734 3.12471 0.03565 -0.00163 -3.09069 0.02844 -3.11399 3.12303 -0.01940 0.01957 -3.11516 3.10876 -0.02597 -0.01003 3.12698 3.13239 -0.01379 -0.01404 3.13213 3.12078 -0.01623 0.01167 -3.13085 -3.13431 0.00635 3.12751 0.05888 -0.01280 -3.08143 3.13093 0.05664 -0.01194 -3.08623 0.02702 -3.10130 3.09559 -0.03273 0.02270 -3.10825 3.09694 -0.03401 -0.01633 3.10322 3.11203 -0.05160 -0.00873 -3.12822 3.12225 0.00276 -1.49216 0.57439 2.71451 1.62693 -2.58970 -0.44958 3.12524 0.03581 -0.00125 -3.09068 3.13350 0.03893 -0.02315 -3.11772 0.01932 -3.11537 3.10887 -0.02582 0.02832 -3.11404 3.12310 -0.01926 -0.01410 3.13211 3.12068 -0.01629 -0.00978 3.12719 3.13257 -0.01364 -3.13535 0.00529 0.01067 -3.13187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001250 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.162223e-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 R42 R43 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 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4593 1.4253 1.4594 1.4151 1.4151 1.3876 1.084 1.3882 1.084 1.3943 1.0824 1.3935 1.0824 1.4809 1.4286 1.4284 1.3792 1.0839 1.3796 1.0839 1.4114 1.0855 1.4109 1.0855 1.499 1.415 1.4151 1.3882 1.0839 1.3876 1.084 1.3935 1.0824 1.3943 1.0824 1.4809 1.0991 1.0941 1.0934 1.2283 1.2284 1.2283 1.2284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 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 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.8657 118.2905 120.8438 120.2204 120.521 119.2529 120.4702 119.9643 119.5107 120.4869 119.8461 119.5991 118.5191 121.444 120.037 118.4955 121.3991 120.1041 122.7507 118.6067 118.6421 121.042 121.0325 117.9254 120.6129 119.5858 119.67 120.6287 119.596 119.6635 121.058 119.6237 119.314 121.0428 119.6129 119.3414 118.709 120.5072 120.7715 120.5183 120.229 119.247 120.4923 119.8406 119.6 120.473 119.968 119.5048 118.4952 121.402 120.1017 118.5191 121.443 120.0379 122.7488 118.6422 118.6085 109.4839 111.481 111.7944 107.1685 107.468 109.2582 117.4415 117.4533 125.1052 117.4432 117.4528 125.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 22 22 2 2 22 22 2 2 12 12 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 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 1 1 1 1 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 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 -142.7464 38.1381 37.2502 -141.8653 -153.1293 26.7956 26.8742 -153.201 -141.9296 37.1959 38.0671 -142.8074 179.5553 2.2604 -1.3181 -178.6129 179.0358 2.045 -0.0882 -177.079 1.6277 -178.4195 178.9347 -1.1124 1.1174 -178.49 178.1156 -1.4918 -0.5715 179.1665 179.4749 -0.787 -0.8046 179.4574 178.808 -0.93 0.6485 -179.4034 -179.6025 0.3456 179.1933 3.3724 -0.7339 -176.5547 179.3879 3.2441 -0.685 -176.8288 1.5491 -177.69 177.3665 -1.8727 1.302 -178.0878 177.4432 -1.9466 -0.936 177.8 178.3054 -2.9586 -0.5008 -179.2334 178.8907 0.1581 -85.5252 32.8809 155.5024 93.1846 -148.4093 -25.7878 179.0628 2.0539 -0.0713 -177.0801 179.5379 2.2292 -1.3255 -178.6342 1.1061 -178.499 178.1221 -1.4829 1.6205 -178.4242 178.9415 -1.1031 -0.8086 179.4561 178.8018 -0.9335 -0.5582 179.1772 179.4858 -0.7788 -179.6428 0.3018 0.6107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0417590907 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 332.22499999999985 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0.000000 1.459341 0.000000 2.492170 1.415070 0.000000 2.495904 1.415055 2.441681 0.000000 3.765290 2.432931 1.387577 2.810589 0.000000 2.710531 2.170188 1.083988 3.425783 2.140610 0.000000 3.768458 2.433675 2.811111 1.388218 2.447104 3.894937 0.000000 2.714491 2.168890 3.424632 1.083964 3.894086 4.324255 2.142109 0.000000 4.230404 2.771082 2.391010 2.390601 1.394309 3.375758 1.393533 3.375756 0.000000 4.649078 3.423430 2.159631 3.892563 1.082415 2.486337 3.418206 4.976120 2.150960 0.000000 4.652684 3.423803 3.893013 2.159760 3.418761 4.976893 1.082433 2.487751 2.150988 4.296758 0.000000 1.425299 2.509053 3.714789 3.016653 4.877848 3.990566 4.374213 2.773819 5.113914 5.815020 5.066056 0.000000 2.484409 3.778177 4.961032 4.242444 6.186057 5.107636 5.627411 3.795668 6.435259 7.106982 6.239203 1.428584 0.000000 2.484107 2.966509 4.124478 3.056812 5.043503 4.561798 4.227410 2.736999 5.059613 5.992476 4.767070 1.428371 2.447930 0.000000 3.743279 4.912995 6.148020 5.153226 7.305851 6.345962 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5.962801 7.624761 5.815167 5.992857 7.106863 7.324964 5.262954 8.254409 7.317247 8.376531 7.696630 9.214893 3.423456 3.892493 2.159648 3.418183 4.976021 1.082417 2.486237 2.150943 0.000000 4.652720 5.809875 5.928748 7.090448 7.251020 5.181175 8.228220 7.314810 8.270545 7.626207 9.201054 5.065043 4.766100 6.239000 5.713283 4.157161 6.966738 6.730221 6.761393 5.892929 7.913223 3.423824 2.159752 3.892957 1.082429 2.487756 3.418701 4.976807 2.150966 4.296717 0.000000 5.759168 6.630378 7.863917 6.550020 8.833869 8.180218 7.697064 5.812534 8.736861 9.792421 7.940457 4.333894 3.798739 3.801108 2.527323 4.661225 2.530188 4.663887 1.499033 2.726395 2.731214 6.623866 6.531038 7.863164 7.675131 5.785814 8.828437 8.187407 8.722071 9.790440 7.911186 0.000000 6.197602 7.147150 8.282032 7.228802 9.303417 8.481309 8.391148 6.596069 9.329194 10.203871 8.716047 4.800192 4.240386 4.289957 3.003854 5.060022 3.062304 5.110699 2.134047 3.101454 3.186307 6.947817 6.647726 8.261324 7.721959 5.780438 9.142002 8.698603 8.880739 10.150164 7.817524 1.099086 0.000000 6.249776 7.194688 8.487339 7.082761 9.490315 8.807678 8.264359 6.257949 9.367417 10.478167 8.467116 4.848282 4.056416 4.545466 2.698198 4.744474 3.388367 5.483773 2.155292 2.496436 3.706062 7.006018 6.903186 8.161925 7.956085 6.236659 9.058621 8.481022 8.945319 9.979318 8.176986 1.094084 1.764913 0.000000 6.255802 6.929930 8.161191 6.664964 8.999296 8.578743 7.679591 5.899347 8.763865 9.965740 7.801184 4.853994 4.566622 4.043835 3.410045 5.503533 2.680320 4.732762 2.158613 3.731439 2.465699 7.279869 7.318490 8.500115 8.532737 6.587423 9.558449 8.724697 9.548737 10.503025 8.824674 1.093371 1.767736 1.783699 0.000000 5.711427 6.526167 6.377255 7.761149 7.489895 5.619680 8.691044 8.109972 8.549312 7.698106 9.653734 6.561697 6.393145 7.887432 7.550304 5.564147 8.834500 8.262664 8.712234 7.713537 9.829010 4.252025 3.741324 3.741209 2.472517 4.612130 2.472714 4.610974 1.480878 2.670022 2.671130 9.979277 10.075889 10.141738 10.857570 0.000000 6.370451 7.009993 6.766522 8.172419 7.738727 6.060345 8.983249 8.562157 8.770239 7.874053 9.914088 7.343586 7.238379 8.685632 8.445837 6.377691 9.700609 9.007646 9.620946 8.615838 10.698711 4.939509 4.708385 4.104257 3.566664 5.665951 2.717870 4.760362 2.319095 2.397638 3.889008 10.924262 11.097090 11.054793 11.775062 1.228292 0.000000 6.372656 7.317475 7.201658 8.594815 8.372360 6.381077 9.592056 8.904772 9.470092 8.570809 10.571770 7.057304 6.761777 8.341618 7.791079 5.950945 9.175106 8.773148 8.954802 7.863283 10.157559 4.940456 4.105384 4.708944 2.718439 4.763110 3.567246 5.665661 2.319329 3.888114 2.399614 10.124181 10.095293 10.278581 11.055910 1.228402 2.180155 0.000000 5.711287 4.251969 3.741196 3.741365 2.472725 4.611047 2.472517 4.612179 1.480887 2.670005 2.671170 6.562213 7.887621 6.393616 8.833459 8.261492 7.550140 5.563250 8.712290 9.826256 7.711072 6.525820 7.761418 6.376226 8.691391 8.110648 7.489049 5.617762 8.549188 7.696756 9.654452 9.996884 10.609066 10.643563 9.924396 9.781485 9.901887 10.736922 0.000000 6.370307 4.939474 4.104256 4.708446 2.717898 4.760461 3.566681 5.666026 2.319129 2.397636 3.889057 7.343840 8.685794 7.238453 9.699686 9.006925 8.445546 6.376771 9.620696 10.696668 8.613800 7.009825 8.172877 6.765845 8.983979 8.562912 7.738374 6.058746 8.770629 7.873271 9.915206 10.936844 11.478929 11.620583 10.902301 9.902544 9.964080 10.849127 1.228299 0.000000 6.372545 4.940402 4.708931 4.105416 3.567251 5.665722 2.718431 4.763139 2.319323 3.888087 2.399647 7.058150 8.341870 6.762801 9.173971 8.771461 7.791138 5.950231 8.955292 10.153923 7.860335 7.316939 8.594919 7.200220 9.592048 8.905446 8.370932 6.378774 9.469420 8.568737 10.572158 10.148868 10.841550 10.758726 9.969908 10.736236 10.847699 11.710425 1.228392 2.180140 0.000000 0.1941924 0.1337880 0.0822881 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= 405 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 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= 420 RedAO= T EigKep= 4.07D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 1 -3.00971268e-02 2.30114622e-02 3.77126216e+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 41 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 7 8 8 7 8 8 0.000244064 0.000059387 0.027740092 0.003935386 -0.020178444 -0.013001186 -0.000200157 0.011622929 0.009995474 -0.000790212 0.014813664 0.005197850 -0.000536884 -0.025778759 -0.005107803 0.000044549 -0.000881703 -0.000617495 0.001097673 -0.017517587 -0.019772748 -0.000131593 -0.000382860 -0.000510034 0.000299104 0.074950778 0.042278269 -0.002311985 -0.003619612 -0.001947962 0.002577867 -0.003708136 -0.001688581 -0.000099048 0.000160144 -0.017298866 -0.002476071 0.009020366 0.005987146 0.002417027 -0.009204653 0.006067545 -0.003246198 0.003075435 -0.005965299 -0.000457522 -0.000229672 0.000730564 0.003328570 -0.003057529 -0.006130721 0.000533257 0.000233803 0.000728105 0.000527483 0.000693851 0.005146851 0.000004391 -0.000609375 -0.000700241 0.000024539 0.000693655 -0.000632436 -0.003665379 0.020299061 -0.011882174 -0.000308173 -0.015591833 0.005605838 -0.000743802 -0.010604029 0.009144025 -0.001139986 0.018613356 -0.019972783 0.000262629 0.000324350 -0.000568681 0.000631247 0.025430258 -0.004592757 0.000077349 0.000920803 -0.000697808 0.000108746 -0.071192357 0.039669619 0.002812104 0.003333297 -0.002514142 -0.001896709 0.003543486 -0.002257593 -0.001493446 -0.001474768 -0.001705776 0.000289133 0.000284063 -0.000969674 0.000318482 0.000281845 -0.000507026 0.000355112 0.000233119 -0.000526396 -0.000240170 0.039068120 -0.021371996 -0.000777894 -0.003807675 0.000612519 0.000813375 -0.002509070 0.002967027 -0.000180366 -0.042290004 -0.023706098 0.001009575 0.003332608 -0.000110563 -0.001016068 0.001649690 0.002885914 0.074950778 0.014234235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.21602659177 -1181.21602750752 -0.000000915748 -1181.21602749395 0.000000013565 -1181.21602752820 -0.000000034252 -1181.21602752931 -0.000000001109 -1181.21602752971 -0.000000000402 -1181.21602752977 -0.000000000052 -1181.21602753 7 1.170187066734e+03 -6.910351166229e+03 2.465359548405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3946325387. IVT= 808112 IEndB= 808112 NGot= 5502926848 MDV= 1593910482 LenX= 1593910482 LenY= 1593733641 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT36372S Tue Jul 9 17:46:07 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 0.079848 0.098397 -0.167015 -0.157546 -0.134124 0.206220 -0.133971 0.205431 0.337526 0.216785 0.216448 0.050781 -0.151011 -0.151054 -0.171895 0.189385 -0.173225 0.189479 0.192431 0.181048 0.181097 0.098143 -0.157120 -0.166949 -0.134311 0.205063 -0.135087 0.206227 0.335840 0.216638 0.216119 -0.536886 0.203634 0.189948 0.188216 0.358480 -0.387091 -0.387188 0.357518 -0.388032 -0.388198 1.00000 -14.61702 -10.33186 -10.31095 -10.31094 -10.28906 -10.28905 -10.28480 -10.28410 -10.27549 -10.27547 -10.27496 -10.27495 -10.27330 -10.27305 -10.26901 -10.26901 -10.26874 -10.26873 -10.25601 -10.25591 -10.22996 -1.26953 -1.26953 -1.09728 -1.09728 -0.96530 -0.94307 -0.93415 -0.90108 -0.85931 -0.84859 -0.82794 -0.82704 -0.81944 -0.80262 -0.75484 -0.75141 -0.69805 -0.69057 -0.68795 -0.67528 -0.65323 -0.64914 -0.62979 -0.60784 -0.60365 -0.58287 -0.57519 -0.57514 -0.57229 -0.55725 -0.55583 -0.53119 -0.53040 -0.52576 -0.52226 -0.51670 -0.51355 -0.50029 -0.49928 -0.49271 -0.49231 -0.47175 -0.46455 -0.45193 -0.44499 -0.44162 -0.43450 -0.42525 -0.42322 -0.42215 -0.41301 -0.40254 -0.36719 -0.35357 -0.35343 -0.35170 -0.35159 -0.33646 -0.33535 -0.33528 -0.33251 -0.32636 -0.32205 -0.31542 -0.19739 -0.13649 -0.12215 -0.08596 -0.07383 -0.06685 -0.06609 -0.05499 -0.01011 0.04334 0.04565 0.05523 0.07303 0.08145 0.08529 0.08665 0.09422 0.09502 0.10993 0.11258 0.11570 0.12730 0.13363 0.13865 0.14021 0.14812 0.14842 0.15118 0.15625 0.17449 0.18162 0.18611 0.20883 0.21894 0.22399 0.22788 0.22789 0.22989 0.23031 0.24643 0.26632 0.27438 0.27808 0.28526 0.30794 0.32494 0.33468 0.34082 0.34933 0.41414 0.43049 0.43187 0.43970 0.44042 0.44785 0.44914 0.45283 0.46223 0.46299 0.46447 0.47019 0.47462 0.49040 0.49946 0.50027 0.50737 0.50933 0.51652 0.51845 0.52295 0.52335 0.52534 0.53405 0.53661 0.54202 0.54508 0.55231 0.55611 0.55883 0.57455 0.57852 0.58567 0.58870 0.59519 0.59841 0.60136 0.62404 0.63641 0.65599 0.66214 0.66264 0.67747 0.67835 0.68053 0.69546 0.72278 0.72471 0.72718 0.72963 0.73675 0.73803 0.75270 0.75856 0.76592 0.76997 0.77159 0.78583 0.78785 0.79555 0.79918 0.81045 0.81174 0.81772 0.82141 0.82185 0.83658 0.83999 0.84615 0.86856 0.87897 0.88136 0.90234 0.90267 0.90574 0.91115 0.91983 0.93193 0.93330 0.93604 0.93816 0.94412 0.94851 0.95904 0.96319 0.97123 0.97766 1.00146 1.00778 1.01910 1.02205 1.05147 1.05454 1.07756 1.08058 1.08143 1.09062 1.09227 1.10514 1.10753 1.13021 1.13504 1.15681 1.18257 1.18410 1.19159 1.19257 1.19508 1.23489 1.23495 1.24598 1.27379 1.27827 1.30193 1.31689 1.32789 1.34626 1.34743 1.35057 1.35750 1.36302 1.36394 1.37700 1.37714 1.39314 1.39703 1.40141 1.40554 1.42449 1.42768 1.43600 1.43893 1.44625 1.45079 1.47331 1.48297 1.49484 1.55903 1.57728 1.61586 1.64597 1.65151 1.66336 1.66483 1.67152 1.68445 1.69932 1.70416 1.72254 1.72765 1.73050 1.76183 1.76289 1.76306 1.76351 1.77379 1.78395 1.79420 1.79935 1.81340 1.82851 1.84615 1.84684 1.85470 1.86209 1.86685 1.87530 1.89691 1.89933 1.90300 1.90401 1.91253 1.92877 1.93230 1.96176 1.98310 1.98513 2.02161 2.02591 2.03953 2.04113 2.05590 2.06024 2.07953 2.08519 2.08799 2.08956 2.09129 2.09722 2.10074 2.10295 2.11025 2.13614 2.14515 2.15516 2.16240 2.19006 2.20944 2.21353 2.21786 2.23244 2.23676 2.25201 2.26650 2.29105 2.31571 2.31956 2.33048 2.33324 2.37117 2.40469 2.41473 2.42279 2.43227 2.43735 2.46154 2.46399 2.52258 2.52430 2.53690 2.54826 2.56104 2.56448 2.56980 2.58502 2.63597 2.65229 2.65883 2.65916 2.66761 2.68933 2.70409 2.71170 2.74137 2.75082 2.75831 2.78798 2.81460 2.81669 2.84153 2.85229 2.85637 2.85756 2.86154 2.86166 2.91069 3.01001 3.01873 3.02549 3.08768 3.15010 3.15064 3.32827 3.35799 3.36773 3.68313 3.68730 3.84972 3.85273 3.93601 3.93847 4.02470 4.03451 4.03992 4.05311 4.05701 4.06292 4.08915 4.12286 4.12459 4.16028 4.20902 4.26484 4.27232 4.28840 4.33468 4.33757 4.44199 4.62141 4.63400 4.71804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 0.073781 0.072792 -0.162411 -0.168082 -0.141581 0.200973 -0.141633 0.202281 0.299523 0.218619 0.218026 0.082070 -0.147324 -0.147073 -0.168099 0.198585 -0.169752 0.198708 0.194804 0.186259 0.186688 0.072897 -0.168016 -0.162458 -0.141644 0.201994 -0.141594 0.200980 0.299480 0.218640 0.217953 -0.539107 0.209503 0.195150 0.192987 0.396324 -0.383745 -0.384558 0.396330 -0.383755 -0.384519 1.00000 2.15568109e-02 7.14330188e-03 4.47388811e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0548 0.0182 11.3715 11.3716 -138.0345 -169.6389 -98.4577 0.1700 0.4622 0.1963 -2.6575 -34.2619 36.9193 0.1700 0.4622 0.1963 1.5139 -2.5434 289.5482 0.8078 0.7752 -10.4402 3.4301 3.0361 175.3921 -14.6699 -448.7013 -10321.7278 -4898.8298 87.3085 -1.4619 74.0725 -13.2584 17.4346 1.8762 -1436.1545 -1101.4078 -2900.0341 2.9242 -0.2074 30.8934 0 -1181.2160275 8.287E-9 5.44E-6 -1.9757499,-25.4728605,27.4486104,0.1263854,0.3436235,0.1459269 C01 [X(C20H15N2O4)] 0.0282641 0.0066942 4.4918818 -0.000015725 0.000001336 -0.000006192 -0.000003142 0.000011114 0.000015906 0.000006028 -0.000001550 -0.000008323 0.000003960 -0.000009474 -0.000003558 -0.000000860 -0.000005404 0.000002848 0.000000740 -0.000001025 0.000000234 0.000003783 0.000003045 -0.000004015 0.000002563 -0.000000733 0.000001272 0.000003332 0.000007659 0.000005453 0.000002258 0.000002979 0.000000038 0.000000727 -0.000000396 0.000001405 0.000006261 -0.000001296 0.000002055 0.000001120 -0.000003102 -0.000004147 -0.000003656 0.000006347 -0.000010004 0.000002234 0.000000171 0.000002726 -0.000002593 -0.000000333 0.000001066 -0.000005695 0.000003403 0.000007109 0.000001922 -0.000000952 -0.000001476 0.000003974 -0.000005480 -0.000001352 -0.000000073 0.000000217 -0.000000027 0.000000464 0.000000241 -0.000000481 0.000008657 -0.000014293 0.000014530 0.000001768 0.000010970 -0.000009409 -0.000002157 0.000000323 -0.000010679 -0.000004548 -0.000004053 -0.000000771 -0.000002482 0.000000242 0.000001275 -0.000000175 0.000003204 0.000003562 -0.000000984 0.000001380 0.000000645 -0.000002686 -0.000003873 0.000001539 -0.000002564 -0.000003307 0.000001048 -0.000000885 0.000000133 0.000001494 0.000004401 -0.000002120 0.000001272 -0.000003626 0.000004400 0.000000214 -0.000002756 -0.000001621 0.000000047 0.000001433 0.000001395 -0.000000194 -0.000002306 0.000008577 -0.000005159 0.000005860 0.000004151 0.000007470 -0.000010901 -0.000009716 -0.000005399 0.000000166 -0.000015394 -0.000011704 -0.000002633 0.000002008 0.000009658 0.000008796 0.000010829 0.000000028 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.005,-.0028,.522;.0346,-1.2525,-.2306;.7786,-1.3376,-1.4313;-.6835,-2.3856,.2197;.8273,-2.5258,-2.1462;1.351,-.4837,-1.7752;-.6614,-3.5681,-.5073;-1.2945,-2.3173,1.1124;.1008,-3.6177,-1.6729;1.4117,-2.6158,-3.0528;-1.2244,-4.4361,-.1894;-.0058,-.0073,1.9473;-.5933,1.0644,2.687;.5794,-1.0844,2.6806;-.6038,1.043,4.066;-1.0943,1.8675,2.1591;.5852,-1.0742,4.0601;1.0781,-1.8859,2.148;-.0085,-.0175,4.7824;-1.0877,1.8472,4.6114;1.0619,-1.886,4.6006;-.0437,1.2519,-.2223;.6727,2.3824,.2372;-.7852,1.345,-1.4239;.6512,3.5699,-.4814;1.282,2.3082,1.1307;-.8333,2.5381,-2.1306;-1.3561,.4931,-1.7751;-.1087,3.6273,-1.6481;-1.4158,2.634,-3.0378;1.213,4.4361,-.1563;.0162,-.004,6.2811;.8896,.5658,6.6283;-.8723,.4846,6.6921;.0969,-1.0128,6.6949;-.1437,4.8962,-2.4108;-.8257,4.9242,-3.4319;.5106,5.8388,-1.9722;.1364,-4.8812,-2.4445;.821,-4.9028,-3.464;-.5202,-5.8261,-2.0143; Gaussian 09 GINC-KIMIK2192 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.005,-.0028,.522;.0346,-1.2525,-.2306;.7786,-1.3376,-1.4313;-.6835,-2.3856,.2197;.8273,-2.5258,-2.1462;1.351,-.4837,-1.7752;-.6614,-3.5681,-.5073;-1.2945,-2.3173,1.1124;.1008,-3.6177,-1.6729;1.4117,-2.6158,-3.0528;-1.2244,-4.4361,-.1894;-.0058,-.0073,1.9473;-.5933,1.0644,2.687;.5794,-1.0844,2.6806;-.6038,1.043,4.066;-1.0943,1.8675,2.1591;.5852,-1.0742,4.0601;1.0781,-1.8859,2.148;-.0085,-.0175,4.7824;-1.0877,1.8472,4.6114;1.0619,-1.886,4.6006;-.0437,1.2519,-.2223;.6727,2.3824,.2372;-.7852,1.345,-1.4239;.6512,3.5699,-.4814;1.282,2.3082,1.1307;-.8333,2.5381,-2.1306;-1.3561,.4931,-1.7751;-.1087,3.6273,-1.6481;-1.4158,2.634,-3.0378;1.213,4.4361,-.1563;.0162,-.004,6.2811;.8896,.5658,6.6283;-.8723,.4846,6.6921;.0969,-1.0128,6.6949;-.1437,4.8962,-2.4108;-.8257,4.9242,-3.4319;.5106,5.8388,-1.9722;.1364,-4.8812,-2.4445;.821,-4.9028,-3.464;-.5202,-5.8261,-2.0143; Opt freq 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 41 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 0 2 0 0 -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 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -5.6000000 -4.5500000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-64745.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4593 1.4253 1.4594 1.4151 1.4151 1.3876 1.084 1.3882 1.084 1.3943 1.0824 1.3935 1.0824 1.4809 1.4286 1.4284 1.3792 1.0839 1.3796 1.0839 1.4114 1.0855 1.4109 1.0855 1.499 1.415 1.4151 1.3882 1.0839 1.3876 1.084 1.3935 1.0824 1.3943 1.0824 1.4809 1.0991 1.0941 1.0934 1.2283 1.2284 1.2283 1.2284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 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 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.8657 118.2905 120.8438 120.2204 120.521 119.2529 120.4702 119.9643 119.5107 120.4869 119.8461 119.5991 118.5191 121.444 120.037 118.4955 121.3991 120.1041 122.7507 118.6067 118.6421 121.042 121.0325 117.9254 120.6129 119.5858 119.67 120.6287 119.596 119.6635 121.058 119.6237 119.314 121.0428 119.6129 119.3414 118.709 120.5072 120.7715 120.5183 120.229 119.247 120.4923 119.8406 119.6 120.473 119.968 119.5048 118.4952 121.402 120.1017 118.5191 121.443 120.0379 122.7488 118.6422 118.6085 109.4839 111.481 111.7944 107.1685 107.468 109.2582 117.4415 117.4533 125.1052 117.4432 117.4528 125.104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 22 22 2 2 22 22 2 2 12 12 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 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 27 1 1 1 1 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 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 38 -142.7464 38.1381 37.2502 -141.8653 -153.1293 26.7956 26.8742 -153.201 -141.9296 37.1959 38.0671 -142.8074 179.5553 2.2604 -1.3181 -178.6129 179.0358 2.045 -0.0882 -177.079 1.6277 -178.4195 178.9347 -1.1124 1.1174 -178.49 178.1156 -1.4918 -0.5715 179.1665 179.4749 -0.787 -0.8046 179.4574 178.808 -0.93 0.6485 -179.4034 -179.6025 0.3456 179.1933 3.3724 -0.7339 -176.5547 179.3879 3.2441 -0.685 -176.8288 1.5491 -177.69 177.3665 -1.8727 1.302 -178.0878 177.4432 -1.9466 -0.936 177.8 178.3054 -2.9586 -0.5008 -179.2334 178.8907 0.1581 -85.5252 32.8809 155.5024 93.1846 -148.4093 -25.7878 179.0628 2.0539 -0.0713 -177.0801 179.5379 2.2292 -1.3255 -178.6342 1.1061 -178.499 178.1221 -1.4829 1.6205 -178.4242 178.9415 -1.1031 -0.8086 179.4561 178.8018 -0.9335 -0.5582 179.1772 179.4858 -0.7788 -179.6428 0.3018 0.6107 -179.4446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00005 0.00164 0.00181 0.01036 0.01231 0.01298 0.01413 0.01460 0.01545 0.01625 0.01813 0.01826 0.01849 0.01871 0.02052 0.02070 0.02121 0.02235 0.02252 0.02296 0.02302 0.02352 0.02408 0.02499 0.02621 0.02635 0.02678 0.02714 0.02720 0.02738 0.02771 0.02783 0.03088 0.05230 0.05545 0.05932 0.10997 0.11010 0.11318 0.11331 0.11795 0.11833 0.12111 0.12283 0.12307 0.12368 0.12389 0.12656 0.13018 0.13063 0.13264 0.14293 0.15321 0.17193 0.17254 0.17323 0.17719 0.18018 0.19132 0.19261 0.19386 0.19583 0.19746 0.20086 0.20191 0.20321 0.22900 0.22905 0.23585 0.23711 0.26853 0.27545 0.29165 0.29684 0.31027 0.31720 0.33430 0.34396 0.34475 0.35049 0.35517 0.35720 0.35736 0.36046 0.36396 0.36567 0.36845 0.36942 0.36953 0.36980 0.37027 0.37282 0.37697 0.37933 0.38818 0.38851 0.40078 0.40603 0.42385 0.42849 0.43391 0.43955 0.44253 0.45313 0.46456 0.46854 0.47316 0.47412 0.48095 0.49212 0.51902 0.51922 0.52514 0.61055 0.61061 0.78555 0.78593 Angle between quadratic step and forces= 80.97 degrees. 1 2 3 0.01488330 0.00046971 0.00000034 0.00045483 0.00000058 0.00000052 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 R42 R43 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.75776 2.69343 2.75791 2.67409 2.67407 2.62214 2.04844 2.62335 2.04840 2.63486 2.04547 2.63340 2.04550 2.79847 2.69963 2.69923 2.60626 2.04820 2.60705 2.04819 2.66721 2.05136 2.66621 2.05136 2.83276 2.67404 2.67406 2.62328 2.04834 2.62220 2.04838 2.63341 2.04549 2.63480 2.04547 2.79845 2.07697 2.06752 2.06617 2.32114 2.32134 2.32115 2.32133 2.10950 2.06456 2.10912 2.09824 2.10349 2.08135 2.10260 2.09377 2.08585 2.10289 2.09171 2.08740 2.06855 2.11960 2.09504 2.06814 2.11881 2.09621 2.14240 2.07008 2.07069 2.11258 2.11242 2.05819 2.10509 2.08717 2.08864 2.10537 2.08734 2.08852 2.11286 2.08783 2.08242 2.11260 2.08764 2.08290 2.07186 2.10325 2.10786 2.10344 2.09839 2.08125 2.10299 2.09161 2.08741 2.10265 2.09384 2.08575 2.06813 2.11886 2.09617 2.06855 2.11958 2.09506 2.14237 2.07070 2.07011 1.91086 1.94571 1.95118 1.87044 1.87567 1.90692 2.04974 2.04995 2.18350 2.04977 2.04994 2.18348 -2.49139 0.66564 0.65014 -2.47602 -2.67261 0.46767 0.46904 -2.67386 -2.47714 0.64919 0.66440 -2.49246 3.13383 0.03945 -0.02300 -3.11738 3.12476 0.03569 -0.00154 -3.09061 0.02841 -3.11401 3.12300 -0.01942 0.01950 -3.11524 3.10870 -0.02604 -0.00998 3.12705 3.13243 -0.01374 -0.01404 3.13212 3.12079 -0.01623 0.01132 -3.13118 -3.13466 0.00603 3.12751 0.05886 -0.01281 -3.08146 3.13091 0.05662 -0.01196 -3.08624 0.02704 -3.10128 3.09563 -0.03268 0.02273 -3.10822 3.09697 -0.03398 -0.01634 3.10320 3.11202 -0.05164 -0.00874 -3.12821 3.12223 0.00276 -1.49270 0.57388 2.71403 1.62638 -2.59023 -0.45008 3.12523 0.03585 -0.00124 -3.09063 3.13353 0.03891 -0.02313 -3.11775 0.01930 -3.11539 3.10882 -0.02588 0.02828 -3.11409 3.12312 -0.01925 -0.01411 3.13210 3.12068 -0.01629 -0.00974 3.12723 3.13262 -0.01359 -3.13536 0.00527 0.01066 -3.13190 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00031 -0.00039 -0.00042 0.00002 0.00045 0.00000 0.00058 0.00007 -0.00064 -0.00018 0.00007 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00007 0.00073 -0.00049 -0.00002 -0.00002 -0.00002 -0.00002 -0.00013 0.00009 0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00032 -0.00032 0.00001 -0.00007 -0.00009 0.00018 0.00003 0.00008 -0.00015 0.00006 0.00009 -0.00015 0.00002 -0.00013 0.00011 -0.00006 -0.00196 0.00201 -0.00008 0.00012 -0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00031 -0.00039 -0.00042 0.00002 0.00045 0.00000 0.00058 0.00007 -0.00064 -0.00018 0.00007 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00007 0.00073 -0.00049 -0.00002 -0.00002 -0.00002 -0.00002 -0.00013 0.00009 0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00032 -0.00032 0.00001 -0.00007 -0.00009 0.00018 0.00003 0.00008 -0.00015 0.00006 0.00009 -0.00015 0.00002 -0.00013 0.00011 -0.00006 -0.00196 0.00201 -0.00008 0.00012 -0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00034 -0.00235 0.00206 -0.00242 0.00267 -0.00032 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00061 0.00030 -0.00002 -0.00033 -0.00035 0.00079 0.00030 0.00143 0.00012 -0.00034 -0.00051 -0.00097 -0.00030 -0.00016 0.00001 0.00015 0.00023 0.00020 -0.00008 -0.00011 0.00005 0.00008 -0.00009 -0.00006 0.00009 0.00004 0.00012 0.00007 -0.00004 -0.00001 -0.00007 -0.00004 -0.00003 -0.00006 0.00002 -0.00001 0.00017 0.00015 0.00020 0.00018 0.00148 0.00102 0.00037 -0.00008 -0.00179 -0.00114 -0.00069 -0.00004 0.00032 -0.00032 0.00076 0.00012 0.00031 0.00097 -0.00033 0.00033 -0.00070 -0.00052 -0.00006 0.00012 0.00038 0.00025 -0.00027 -0.00040 0.06627 0.06206 0.06142 0.06643 0.06222 0.06158 -0.00058 -0.00050 -0.00013 -0.00005 0.00061 0.00050 0.00016 0.00005 -0.00001 0.00007 -0.00009 -0.00001 -0.00004 -0.00012 0.00007 -0.00001 0.00013 0.00019 0.00005 0.00010 -0.00010 -0.00016 -0.00003 -0.00008 -0.00057 -0.00055 -0.00052 -0.00050 2.75771 2.69344 2.75787 2.67412 2.67407 2.62213 2.04844 2.62335 2.04840 2.63486 2.04547 2.63338 2.04550 2.79850 2.69994 2.69884 2.60584 2.04822 2.60750 2.04819 2.66779 2.05143 2.66557 2.05117 2.83283 2.67406 2.67409 2.62325 2.04833 2.62220 2.04837 2.63340 2.04549 2.63479 2.04547 2.79848 2.07690 2.06825 2.06568 2.32112 2.32133 2.32113 2.32130 2.10938 2.06464 2.10916 2.09827 2.10347 2.08135 2.10259 2.09377 2.08586 2.10289 2.09168 2.08743 2.06855 2.11957 2.09506 2.06813 2.11880 2.09623 2.14241 2.07008 2.07069 2.11290 2.11209 2.05820 2.10503 2.08708 2.08882 2.10540 2.08743 2.08838 2.11292 2.08792 2.08227 2.11261 2.08751 2.08301 2.07181 2.10129 2.10988 2.10336 2.09852 2.08121 2.10302 2.09160 2.08740 2.10267 2.09385 2.08572 2.06814 2.11885 2.09618 2.06855 2.11956 2.09507 2.14236 2.07067 2.07015 1.91119 1.94336 1.95324 1.86802 1.87834 1.90659 2.04976 2.04993 2.18349 2.04976 2.04992 2.18350 -2.49078 0.66593 0.65012 -2.47634 -2.67296 0.46846 0.46934 -2.67243 -2.47702 0.64885 0.66389 -2.49343 3.13353 0.03929 -0.02300 -3.11724 3.12499 0.03589 -0.00162 -3.09072 0.02846 -3.11392 3.12291 -0.01947 0.01959 -3.11520 3.10882 -0.02597 -0.01002 3.12703 3.13236 -0.01378 -0.01407 3.13206 3.12081 -0.01624 0.01149 -3.13103 -3.13446 0.00621 3.12899 0.05988 -0.01244 -3.08154 3.12912 0.05548 -0.01264 -3.08628 0.02736 -3.10160 3.09639 -0.03257 0.02304 -3.10725 3.09664 -0.03365 -0.01704 3.10268 3.11196 -0.05151 -0.00836 -3.12796 3.12196 0.00236 -1.42642 0.63594 2.77545 1.69281 -2.52801 -0.38850 3.12466 0.03535 -0.00137 -3.09068 3.13414 0.03941 -0.02298 -3.11771 0.01929 -3.11532 3.10873 -0.02589 0.02824 -3.11421 3.12318 -0.01927 -0.01398 3.13229 3.12073 -0.01619 -0.00985 3.12707 3.13259 -0.01367 -3.13593 0.00472 0.01014 -3.13240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.123628 0.014885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.499605e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 41 41 41 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 -0.0419924472 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.459341 0.000000 2.492170 1.415070 0.000000 2.495904 1.415055 2.441681 0.000000 3.765290 2.432931 1.387577 2.810589 0.000000 2.710531 2.170188 1.083988 3.425783 2.140610 0.000000 3.768458 2.433675 2.811111 1.388218 2.447104 3.894937 0.000000 2.714491 2.168890 3.424632 1.083964 3.894086 4.324255 2.142109 0.000000 4.230404 2.771082 2.391010 2.390601 1.394309 3.375758 1.393533 3.375756 0.000000 4.649078 3.423430 2.159631 3.892563 1.082415 2.486337 3.418206 4.976120 2.150960 0.000000 4.652684 3.423803 3.893013 2.159760 3.418761 4.976893 1.082433 2.487751 2.150988 4.296758 0.000000 1.425299 2.509053 3.714789 3.016653 4.877848 3.990566 4.374213 2.773819 5.113914 5.815020 5.066056 0.000000 2.484409 3.778177 4.961032 4.242444 6.186057 5.107636 5.627411 3.795668 6.435259 7.106982 6.239203 1.428584 0.000000 2.484107 2.966509 4.124478 3.056812 5.043503 4.561798 4.227410 2.736999 5.059613 5.992476 4.767070 1.428371 2.447930 0.000000 3.743279 4.912995 6.148020 5.153226 7.305851 6.345962 6.494623 4.526875 7.426533 8.253861 6.965216 2.439186 1.379173 2.800897 0.000000 2.713774 4.088908 5.164365 4.692449 6.444276 5.194769 6.069779 4.318384 6.797038 7.317332 6.728155 2.178203 1.083862 3.433190 2.134660 0.000000 3.743578 4.329592 5.501138 4.251848 6.378424 5.914898 5.351160 3.710508 6.290611 7.324872 5.712780 2.439554 2.801319 1.379593 2.428151 3.884307 0.000000 2.713495 2.673592 3.633443 2.659204 4.348875 4.175187 3.592555 2.624547 4.307416 5.262391 4.155605 2.178117 3.433382 1.083857 3.884038 4.336742 2.134963 0.000000 4.260386 5.163047 6.400912 5.184760 7.415871 6.713189 6.404195 4.517972 7.392165 8.376049 6.761773 2.835087 2.429562 2.429281 1.411427 3.407889 1.410897 3.407560 0.000000 4.617158 5.857714 7.080967 6.112892 8.273788 7.222803 7.463784 5.443275 8.412512 9.214425 7.908648 3.421591 2.135550 3.886056 1.085532 2.452463 3.411234 4.969396 2.161197 0.000000 4.617277 4.979666 6.063376 4.742157 6.781107 6.534546 5.647107 4.231592 6.578692 7.696072 5.888510 3.421862 3.886598 2.135810 3.411590 4.969750 1.085531 2.452611 2.161016 4.307787 0.000000 1.459423 2.505672 2.973769 3.719777 4.327966 2.714568 4.867775 4.010717 5.083188 5.008908 5.809445 2.508853 2.966728 3.778014 4.329771 2.674620 4.913795 4.089358 5.163265 4.980894 5.859083 0.000000 2.495933 3.720023 4.078399 4.957196 5.458491 3.567109 6.143468 5.169485 6.322758 6.029286 7.090401 3.015869 3.056388 4.242306 4.252407 2.660990 5.154603 4.694005 5.184739 4.745433 6.116287 1.415042 0.000000 2.492332 2.973659 3.105049 4.077871 4.254940 2.833830 4.999303 4.483799 5.047288 4.813220 5.927724 3.714976 4.124957 4.960906 5.501183 3.634035 6.148535 5.164195 6.401338 6.063743 7.081300 1.415051 2.441581 0.000000 3.768514 4.868114 5.000163 6.143394 6.321397 4.312187 7.257681 6.402000 7.306472 6.741882 8.227999 4.373408 4.226752 5.627210 5.351560 3.594020 6.495925 6.071376 6.404022 5.650534 7.467352 2.433697 1.388180 2.811059 0.000000 2.714370 4.010981 4.484313 5.169659 5.857706 4.030342 6.402392 5.294784 6.661260 6.462544 7.315149 2.772554 2.736067 3.795473 3.711213 2.626479 4.528558 4.320559 4.517622 4.235977 5.447920 2.168795 1.083935 3.424488 2.142061 0.000000 3.765473 4.328043 4.255357 5.458017 5.329266 3.745474 6.320615 5.857080 6.243124 5.696759 7.249960 4.877840 5.043730 6.185936 6.378561 4.349620 7.306555 6.444535 7.416232 6.782133 8.274842 2.432974 2.810514 1.387606 2.447061 3.893984 0.000000 2.710778 2.714170 2.833127 3.566369 3.744173 2.877964 4.310804 4.029896 4.362575 4.354150 5.179709 3.991270 4.562790 5.107659 5.914982 4.175566 6.346263 5.193876 6.713975 6.534040 7.221938 2.170184 3.425702 1.083957 3.894857 4.324137 2.140547 0.000000 4.230552 5.083475 5.048123 6.322500 6.243725 4.364218 7.306119 6.660692 7.248047 6.577231 8.269896 5.113484 5.059329 6.435104 6.290850 4.308465 7.427566 6.798076 7.392233 6.580977 8.414977 2.771147 2.390571 2.391008 1.393541 3.375711 1.394278 3.375684 0.000000 4.649255 5.008873 4.813470 6.028641 5.696478 4.355373 6.740769 6.461781 6.576249 5.962801 7.624761 5.815167 5.992857 7.106863 7.324964 5.262954 8.254409 7.317247 8.376531 7.696630 9.214893 3.423456 3.892493 2.159648 3.418183 4.976021 1.082417 2.486237 2.150943 0.000000 4.652720 5.809875 5.928748 7.090448 7.251020 5.181175 8.228220 7.314810 8.270545 7.626207 9.201054 5.065043 4.766100 6.239000 5.713283 4.157161 6.966738 6.730221 6.761393 5.892929 7.913223 3.423824 2.159752 3.892957 1.082429 2.487756 3.418701 4.976807 2.150966 4.296717 0.000000 5.759168 6.630378 7.863917 6.550020 8.833869 8.180218 7.697064 5.812534 8.736861 9.792421 7.940457 4.333894 3.798739 3.801108 2.527323 4.661225 2.530188 4.663887 1.499033 2.726395 2.731214 6.623866 6.531038 7.863164 7.675131 5.785814 8.828437 8.187407 8.722071 9.790440 7.911186 0.000000 6.197602 7.147150 8.282032 7.228802 9.303417 8.481309 8.391148 6.596069 9.329194 10.203871 8.716047 4.800192 4.240386 4.289957 3.003854 5.060022 3.062304 5.110699 2.134047 3.101454 3.186307 6.947817 6.647726 8.261324 7.721959 5.780438 9.142002 8.698603 8.880739 10.150164 7.817524 1.099086 0.000000 6.249776 7.194688 8.487339 7.082761 9.490315 8.807678 8.264359 6.257949 9.367417 10.478167 8.467116 4.848282 4.056416 4.545466 2.698198 4.744474 3.388367 5.483773 2.155292 2.496436 3.706062 7.006018 6.903186 8.161925 7.956085 6.236659 9.058621 8.481022 8.945319 9.979318 8.176986 1.094084 1.764913 0.000000 6.255802 6.929930 8.161191 6.664964 8.999296 8.578743 7.679591 5.899347 8.763865 9.965740 7.801184 4.853994 4.566622 4.043835 3.410045 5.503533 2.680320 4.732762 2.158613 3.731439 2.465699 7.279869 7.318490 8.500115 8.532737 6.587423 9.558449 8.724697 9.548737 10.503025 8.824674 1.093371 1.767736 1.783699 0.000000 5.711427 6.526167 6.377255 7.761149 7.489895 5.619680 8.691044 8.109972 8.549312 7.698106 9.653734 6.561697 6.393145 7.887432 7.550304 5.564147 8.834500 8.262664 8.712234 7.713537 9.829010 4.252025 3.741324 3.741209 2.472517 4.612130 2.472714 4.610974 1.480878 2.670022 2.671130 9.979277 10.075889 10.141738 10.857570 0.000000 6.370451 7.009993 6.766522 8.172419 7.738727 6.060345 8.983249 8.562157 8.770239 7.874053 9.914088 7.343586 7.238379 8.685632 8.445837 6.377691 9.700609 9.007646 9.620946 8.615838 10.698711 4.939509 4.708385 4.104257 3.566664 5.665951 2.717870 4.760362 2.319095 2.397638 3.889008 10.924262 11.097090 11.054793 11.775062 1.228292 0.000000 6.372656 7.317475 7.201658 8.594815 8.372360 6.381077 9.592056 8.904772 9.470092 8.570809 10.571770 7.057304 6.761777 8.341618 7.791079 5.950945 9.175106 8.773148 8.954802 7.863283 10.157559 4.940456 4.105384 4.708944 2.718439 4.763110 3.567246 5.665661 2.319329 3.888114 2.399614 10.124181 10.095293 10.278581 11.055910 1.228402 2.180155 0.000000 5.711287 4.251969 3.741196 3.741365 2.472725 4.611047 2.472517 4.612179 1.480887 2.670005 2.671170 6.562213 7.887621 6.393616 8.833459 8.261492 7.550140 5.563250 8.712290 9.826256 7.711072 6.525820 7.761418 6.376226 8.691391 8.110648 7.489049 5.617762 8.549188 7.696756 9.654452 9.996884 10.609066 10.643563 9.924396 9.781485 9.901887 10.736922 0.000000 6.370307 4.939474 4.104256 4.708446 2.717898 4.760461 3.566681 5.666026 2.319129 2.397636 3.889057 7.343840 8.685794 7.238453 9.699686 9.006925 8.445546 6.376771 9.620696 10.696668 8.613800 7.009825 8.172877 6.765845 8.983979 8.562912 7.738374 6.058746 8.770629 7.873271 9.915206 10.936844 11.478929 11.620583 10.902301 9.902544 9.964080 10.849127 1.228299 0.000000 6.372545 4.940402 4.708931 4.105416 3.567251 5.665722 2.718431 4.763139 2.319323 3.888087 2.399647 7.058150 8.341870 6.762801 9.173971 8.771461 7.791138 5.950231 8.955292 10.153923 7.860335 7.316939 8.594919 7.200220 9.592048 8.905446 8.370932 6.378774 9.469420 8.568737 10.572158 10.148868 10.841550 10.758726 9.969908 10.736236 10.847699 11.710425 1.228392 2.180140 0.000000 0.1941924 0.1337880 0.0822881 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= 420 RedAO= T EigKep= 4.07D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1181.21602752980 -1181.21602753 1 1.170187067844e+03 -6.910351179721e+03 2.465359560787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3946325387. IVT= 808112 IEndB= 808112 NGot= 5502926848 MDV= 1593910482 LenX= 1593910482 LenY= 1593733641 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926014 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3945530134. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 8.57D+02 2.43D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 1.84D+02 3.94D+00. 123 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 1.46D+00 2.22D-01. 123 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 7.65D-03 1.18D-02. 123 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 2.35D-05 3.92D-04. 111 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 2.62D-08 1.05D-05. 22 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 2.73D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 2.21D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 751 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.314 5.657 429.228 1.447 1.111 494.452 248.386 26.356 533.561 1.851 1.304 645.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7498.200S Tue Jul 9 17:51:27 2024 -14.61702 -10.33186 -10.31095 -10.31094 -10.28906 -10.28905 -10.28480 -10.28410 -10.27549 -10.27547 -10.27496 -10.27495 -10.27330 -10.27305 -10.26901 -10.26901 -10.26874 -10.26873 -10.25601 -10.25592 -10.22996 -1.26953 -1.26953 -1.09728 -1.09728 -0.96530 -0.94307 -0.93415 -0.90108 -0.85931 -0.84859 -0.82794 -0.82704 -0.81944 -0.80262 -0.75484 -0.75141 -0.69805 -0.69057 -0.68795 -0.67528 -0.65323 -0.64914 -0.62979 -0.60784 -0.60365 -0.58287 -0.57519 -0.57514 -0.57229 -0.55725 -0.55583 -0.53119 -0.53040 -0.52576 -0.52226 -0.51670 -0.51355 -0.50029 -0.49928 -0.49271 -0.49231 -0.47175 -0.46455 -0.45193 -0.44499 -0.44162 -0.43450 -0.42525 -0.42322 -0.42215 -0.41301 -0.40254 -0.36719 -0.35357 -0.35343 -0.35170 -0.35159 -0.33646 -0.33535 -0.33528 -0.33251 -0.32636 -0.32205 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0.90267 0.90574 0.91115 0.91983 0.93193 0.93330 0.93604 0.93816 0.94412 0.94851 0.95904 0.96319 0.97123 0.97766 1.00146 1.00778 1.01910 1.02205 1.05147 1.05454 1.07756 1.08058 1.08143 1.09062 1.09227 1.10514 1.10753 1.13021 1.13504 1.15681 1.18257 1.18410 1.19159 1.19257 1.19508 1.23489 1.23495 1.24598 1.27379 1.27827 1.30193 1.31689 1.32789 1.34626 1.34743 1.35057 1.35750 1.36302 1.36394 1.37700 1.37714 1.39314 1.39703 1.40141 1.40554 1.42449 1.42768 1.43600 1.43893 1.44625 1.45079 1.47331 1.48297 1.49484 1.55903 1.57728 1.61586 1.64597 1.65151 1.66336 1.66483 1.67152 1.68445 1.69932 1.70416 1.72254 1.72765 1.73050 1.76183 1.76289 1.76306 1.76351 1.77379 1.78395 1.79420 1.79935 1.81340 1.82851 1.84615 1.84684 1.85470 1.86209 1.86685 1.87530 1.89691 1.89933 1.90299 1.90401 1.91253 1.92877 1.93230 1.96176 1.98310 1.98513 2.02161 2.02591 2.03952 2.04113 2.05590 2.06024 2.07953 2.08519 2.08799 2.08956 2.09129 2.09722 2.10074 2.10295 2.11025 2.13614 2.14515 2.15516 2.16240 2.19006 2.20944 2.21353 2.21786 2.23244 2.23676 2.25201 2.26650 2.29105 2.31571 2.31956 2.33048 2.33324 2.37117 2.40469 2.41473 2.42279 2.43227 2.43735 2.46154 2.46399 2.52258 2.52430 2.53690 2.54826 2.56104 2.56448 2.56980 2.58502 2.63597 2.65229 2.65883 2.65916 2.66761 2.68933 2.70409 2.71170 2.74137 2.75082 2.75831 2.78798 2.81460 2.81669 2.84153 2.85229 2.85637 2.85756 2.86154 2.86166 2.91069 3.01001 3.01873 3.02549 3.08768 3.15010 3.15064 3.32827 3.35799 3.36773 3.68313 3.68730 3.84972 3.85273 3.93601 3.93847 4.02470 4.03451 4.03992 4.05311 4.05701 4.06292 4.08915 4.12286 4.12459 4.16028 4.20902 4.26484 4.27232 4.28840 4.33468 4.33757 4.44199 4.62141 4.63400 4.71804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 0.073780 0.072792 -0.162412 -0.168083 -0.141581 0.200973 -0.141633 0.202281 0.299523 0.218619 0.218026 0.082072 -0.147325 -0.147073 -0.168099 0.198585 -0.169752 0.198708 0.194805 0.186259 0.186688 0.072897 -0.168016 -0.162459 -0.141643 0.201994 -0.141594 0.200981 0.299480 0.218640 0.217953 -0.539107 0.209503 0.195150 0.192987 0.396324 -0.383749 -0.384554 0.396331 -0.383756 -0.384518 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 13 14 15 17 19 22 23 24 25 27 29 32 36 37 38 39 40 41 C C C C C C C C C C C C C C C C C C C C N O O N O O 0.073780 0.072792 0.038561 0.034199 0.077038 0.076393 0.299523 0.082072 0.051261 0.051635 0.018160 0.016937 0.194805 0.072897 0.033978 0.038522 0.076310 0.077046 0.299480 0.058533 0.396324 -0.383749 -0.384554 0.396331 -0.383756 -0.384518 1.00000 2.15635951e-02 7.14788042e-03 4.47390553e+00 1.56313847e+02 5.65657625e+00 4.29228133e+02 1.44680967e+00 1.11077450e+00 4.94452454e+02 -9.8220 -4.9761 -0.0010 -0.0010 -0.0009 0.3707 24.2750 29.8981 32.3777 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7263 29.8739 32.3755 33.5661 38.3914 45.8954 60.5914 65.4597 117.5611 134.5491 140.1364 146.7697 197.3895 215.5643 226.0379 255.3080 301.8151 306.8326 321.2702 344.0323 374.4414 414.8912 421.7439 435.8464 451.4981 461.7312 474.9911 511.8464 518.7087 533.5189 534.2887 589.0773 632.7794 637.7626 637.9901 666.8321 691.9403 699.2479 712.8758 731.2700 738.9022 762.4461 788.7076 807.1900 846.4572 854.2500 855.2150 856.2130 857.9827 862.4686 882.6710 891.7442 939.8144 942.8993 998.8076 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