Gaussian 09 GINC-KIMIK2211 EGARCIAP Opt freq EM64L-G09RevD.01 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 40 40 (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=512 232.19529999999992 1 1 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:-.0178,.0018,1.9228;.0234,-1.2502,1.2275;.6526,-1.3933,-.0432;-.5579,-2.4286,1.7766;.6959,-2.5951,-.7073;1.1746,-.5446,-.4718;-.5416,-3.6312,1.1114;-1.0896,-2.3645,2.7197;.0944,-3.7691,-.1596;1.2493,-2.6456,-1.6359;-1.0679,-4.467,1.5535;-.0155,1.251,1.2203;.5249,2.4347,1.8008;-.5707,1.388,-.0836;.5418,3.6351,1.1331;.9914,2.3778,2.7782;-.5814,2.5893,-.7525;-1.0686,.5376,-.5371;-.0082,3.7643,-.1786;-1.0886,2.6384,-1.7069;-.3079,-6.2255,-.2012;.347,-5.0971,-2.2581;-1.3322,-6.4477,-.5313;-.2995,-6.1494,.8853;-.6323,-5.2734,-2.7254;.7604,-4.1847,-2.6817;.1457,-4.9675,-.8076;.0206,4.9491,-.8539;-.4087,5.0786,-2.2521;.1387,6.2554,-.1889;-1.4544,5.4146,-2.2895;-.3306,4.12,-2.7636;-.8671,6.6908,-.1034;.5447,6.1507,.8146;1.025,4.4773,1.6107;.3483,-7.0224,-.4826;.9929,-5.9221,-2.4751;.7593,6.9137,-.7602;.2192,5.7779,-2.7635;-.053,.0043,2.9922; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24985.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 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 1.4327 1.4332 1.07 1.4251 1.4241 1.3738 1.0847 1.3745 1.0845 1.4283 1.0822 1.428 1.082 1.3633 1.4249 1.4238 1.3737 1.0845 1.375 1.0848 1.4282 1.0821 1.4278 1.082 1.364 1.0989 1.0893 1.4683 1.07 1.0993 1.0876 1.4701 1.07 1.4684 1.4706 1.099 1.0894 1.07 1.0994 1.0875 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 121.5807 119.2116 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 121.6673 122.1537 116.1707 122.1802 119.1264 118.5947 122.181 119.1018 118.5551 121.3832 118.1052 120.457 121.3596 118.1911 120.356 116.695 121.6793 121.6243 108.7175 109.7024 110.0037 110.4726 108.0337 109.8834 107.9202 108.1531 109.1394 111.2489 109.7733 110.5312 123.0376 123.4752 111.9784 122.8105 123.3259 112.07 109.7277 110.3972 109.9496 108.7404 110.0202 107.9765 108.2656 111.2072 110.5883 107.9307 109.1792 109.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29.141 -151.3043 -150.9753 28.5793 -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 171.9454 -23.2001 -6.8699 157.9846 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 173.443 -23.0292 -6.103 157.4248 97.3967 -69.0109 -22.4401 171.1522 -141.5456 52.0467 -100.0015 66.3366 18.3531 -175.3088 140.5767 -53.0852 95.7638 -24.0701 -143.0998 -69.4237 170.7423 51.7127 -98.2596 20.153 142.1668 66.8389 -174.7485 -52.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 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= 327 RedAO= T EigKep= 4.22D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Berny optimization. local minimum Step number 32 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00145 0.00153 0.00258 0.00695 0.01215 0.01277 0.01557 0.01651 0.01745 0.01783 0.01845 0.01896 0.01962 0.01982 0.01987 0.02019 0.02075 0.02094 0.02100 0.02115 0.02142 0.02190 0.02250 0.02360 0.02460 0.02552 0.02766 0.02790 0.07196 0.07305 0.07347 0.07422 0.07493 0.07592 0.07675 0.07882 0.15537 0.15651 0.15967 0.15980 0.15991 0.15997 0.16004 0.16013 0.16027 0.16037 0.16051 0.16058 0.16109 0.16129 0.16179 0.16330 0.16418 0.16454 0.16664 0.16963 0.18205 0.21970 0.22041 0.22255 0.22949 0.23288 0.24040 0.24305 0.24832 0.24987 0.25017 0.29868 0.30944 0.33128 0.33824 0.33863 0.34009 0.34203 0.34837 0.34949 0.35034 0.35051 0.35365 0.35438 0.35455 0.35468 0.35499 0.35748 0.35776 0.35834 0.35948 0.36008 0.36452 0.37032 0.37263 0.37294 0.37504 0.37594 0.38878 0.39103 0.39698 0.39895 0.39950 0.40523 0.41234 0.41543 0.41694 0.41922 0.47444 0.47470 0.49834 0.50245 0.51162 0.54153 0.56989 0.68428 0.71640 -2.12812399e-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 2.66501 2.66501 2.06005 2.69892 2.70011 2.59111 2.04665 2.59126 2.05374 2.70727 2.04495 2.70316 2.04471 2.55497 2.70012 2.69893 2.59126 2.05374 2.59111 2.04665 2.70317 2.04471 2.70726 2.04495 2.55497 2.07045 2.07076 2.76814 2.05757 2.05774 2.06961 2.76818 2.07147 2.76818 2.76814 2.07148 2.06960 2.05775 2.05755 2.07077 2.07046 2.29993 1.99162 1.99164 2.18962 2.06249 2.03043 2.12758 2.09048 2.06312 2.13684 2.07179 2.07415 2.11516 2.07132 2.09628 2.10639 2.07653 2.10027 2.04776 2.11630 2.11892 2.06249 2.18964 2.03041 2.13686 2.07180 2.07413 2.12758 2.09051 2.06309 2.10638 2.07650 2.10030 2.11518 2.07131 2.09628 2.04775 2.11892 2.11631 1.90073 1.93705 1.89127 1.93894 1.89093 1.90375 1.88974 1.90367 1.89119 1.93611 1.90130 1.94060 2.10338 2.10594 2.07369 2.10598 2.10334 2.07369 1.94063 1.93612 1.90366 1.90129 1.89123 1.88969 1.90376 1.93893 1.93706 1.89091 1.89126 1.90074 0.27222 -2.90971 -2.86933 0.23192 -2.90962 0.27222 0.23194 -2.86940 -3.13320 0.07763 0.04808 -3.02428 3.11206 0.00149 -0.06620 3.10642 0.00616 -3.10430 3.07956 -0.03090 0.02939 -3.11618 3.13992 -0.00565 -0.04441 3.11897 3.06561 -0.05419 0.02679 -3.13662 -3.11077 0.00900 3.09739 -0.02396 -0.02152 3.14031 3.11206 0.00152 -0.06611 3.10653 -3.13323 0.07758 0.04795 -3.02442 0.02947 -3.11603 3.13997 -0.00552 0.00616 -3.10437 3.07958 -0.03095 0.02659 -3.13674 -3.11105 0.00881 -0.04425 3.11905 3.06584 -0.05405 3.14035 -0.02173 -0.02383 3.09727 1.06664 -2.09483 -1.05086 2.07087 -3.13407 -0.01235 -3.08730 0.07419 -1.00733 2.15416 1.11137 -2.01032 1.11126 -1.00746 -3.08736 -2.01018 2.15428 0.07438 -3.13354 -1.05034 1.06717 -0.01206 2.07114 -2.09454 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00004 -0.00006 0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00004 -0.00003 -0.00002 0.00005 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00015 -0.00017 0.00015 -0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00004 0.00003 0.00005 -0.00004 -0.00005 -0.00004 -0.00006 0.00003 0.00004 0.00005 0.00005 -0.00003 -0.00034 -0.00003 -0.00034 -0.00004 -0.00035 0.00004 0.00034 0.00000 0.00031 0.00002 0.00032 0.00009 0.00009 0.00011 0.00008 0.00009 0.00010 -0.00021 -0.00021 -0.00021 -0.00021 -0.00020 -0.00020 -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 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00022 -0.00017 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00004 0.00002 0.00005 0.00007 0.00000 0.00006 -0.00001 -0.00007 0.00001 -0.00010 -0.00002 -0.00006 -0.00004 -0.00014 -0.00012 0.00037 0.00032 0.00038 0.00033 0.00039 0.00034 0.00016 0.00021 0.00013 0.00018 0.00013 0.00018 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00021 0.00021 0.00019 0.00022 0.00023 0.00021 -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 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 -0.00005 0.00003 0.00006 0.00003 0.00006 -0.00009 -0.00008 -0.00007 -0.00006 0.00008 0.00009 0.00007 0.00007 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00008 0.00001 0.00007 0.00010 0.00008 0.00006 0.00004 -0.00010 -0.00008 -0.00016 -0.00014 -0.00037 0.00000 -0.00039 -0.00003 -0.00004 -0.00002 -0.00007 -0.00005 0.00002 0.00001 0.00006 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00006 0.00004 0.00007 0.00009 0.00003 0.00010 0.00004 -0.00011 -0.00005 -0.00014 -0.00008 -0.00003 -0.00001 -0.00009 -0.00007 0.00033 -0.00002 0.00035 -0.00001 0.00035 -0.00001 0.00020 0.00055 0.00013 0.00049 0.00015 0.00051 0.00018 0.00019 0.00020 0.00016 0.00016 0.00017 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 2.66500 2.66502 2.06005 2.69893 2.70012 2.59111 2.04665 2.59126 2.05374 2.70728 2.04495 2.70316 2.04471 2.55496 2.70012 2.69892 2.59127 2.05374 2.59111 2.04665 2.70317 2.04471 2.70726 2.04495 2.55497 2.07045 2.07077 2.76815 2.05756 2.05773 2.06960 2.76819 2.07148 2.76819 2.76816 2.07148 2.06960 2.05774 2.05755 2.07077 2.07046 2.29993 1.99162 1.99163 2.18961 2.06249 2.03043 2.12758 2.09049 2.06311 2.13684 2.07178 2.07415 2.11516 2.07133 2.09627 2.10638 2.07653 2.10027 2.04777 2.11631 2.11890 2.06248 2.18963 2.03042 2.13685 2.07180 2.07413 2.12758 2.09051 2.06310 2.10638 2.07651 2.10029 2.11518 2.07131 2.09628 2.04776 2.11892 2.11630 1.90073 1.93705 1.89127 1.93892 1.89093 1.90377 1.88970 1.90365 1.89122 1.93609 1.90131 1.94063 2.10334 2.10595 2.07371 2.10596 2.10334 2.07371 1.94063 1.93611 1.90366 1.90129 1.89124 1.88968 1.90377 1.93893 1.93705 1.89092 1.89127 1.90073 0.27219 -2.90976 -2.86937 0.23187 -2.90959 0.27229 0.23197 -2.86934 -3.13328 0.07755 0.04801 -3.02434 3.11214 0.00158 -0.06613 3.10649 0.00614 -3.10428 3.07954 -0.03088 0.02941 -3.11610 3.13993 -0.00558 -0.04431 3.11905 3.06567 -0.05415 0.02669 -3.13670 -3.11093 0.00886 3.09703 -0.02397 -0.02191 3.14028 3.11202 0.00150 -0.06618 3.10648 -3.13321 0.07759 0.04801 -3.02438 0.02946 -3.11604 3.13994 -0.00555 0.00619 -3.10430 3.07962 -0.03087 0.02669 -3.13670 -3.11095 0.00885 -0.04435 3.11900 3.06570 -0.05413 3.14032 -0.02174 -0.02392 3.09720 1.06697 -2.09485 -1.05051 2.07086 -3.13372 -0.01235 -3.08710 0.07474 -1.00720 2.15465 1.11152 -2.00981 1.11144 -1.00727 -3.08717 -2.01003 2.15445 0.07455 -3.13354 -1.05034 1.06715 -0.01205 2.07116 -2.09454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001719 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.003125e-09 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 1.4103 1.4103 1.0901 1.4282 1.4288 1.3712 1.083 1.3712 1.0868 1.4326 1.0821 1.4305 1.082 1.352 1.4288 1.4282 1.3712 1.0868 1.3712 1.083 1.4305 1.082 1.4326 1.0821 1.352 1.0956 1.0958 1.4648 1.0888 1.0889 1.0952 1.4649 1.0962 1.4649 1.4648 1.0962 1.0952 1.0889 1.0888 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 131.7764 114.1112 114.1124 125.4558 118.1718 116.3351 121.9013 119.7758 118.2081 122.4317 118.7048 118.8402 121.19 118.6781 120.1079 120.687 118.9761 120.3365 117.328 121.2549 121.405 118.1717 125.4569 116.3342 122.4328 118.7052 118.8387 121.9012 119.7776 118.2064 120.6867 118.9745 120.3385 121.1911 118.6771 120.1078 117.3276 121.405 121.2554 108.9039 110.9848 108.3618 111.0932 108.3421 109.0768 108.2741 109.072 108.3573 110.9311 108.9365 111.1884 120.5148 120.6614 118.8139 120.6636 120.5122 118.8139 111.1898 110.9317 109.0715 108.9359 108.3593 108.2711 109.0775 111.0926 110.9853 108.3413 108.3614 108.9046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15.5971 -166.7143 -164.4008 13.2878 -166.7088 15.5973 13.2891 -164.4048 -179.519 4.4479 2.7545 -173.2785 178.3078 0.0853 -3.793 177.9846 0.3529 -177.8635 176.4457 -1.7706 1.684 -178.5438 179.9042 -0.3237 -2.5445 178.7038 175.6466 -3.1051 1.5351 -179.7152 -178.234 0.5157 177.4676 -1.3729 -1.2331 179.9265 178.3078 0.0868 -3.788 177.991 -179.5209 4.445 2.7474 -173.2867 1.6884 -178.5351 179.9071 -0.3164 0.3528 -177.8671 176.4468 -1.773 1.5237 -179.7218 -178.2498 0.5048 -2.5351 178.7084 175.6595 -3.0969 179.9289 -1.2452 -1.3655 177.4604 61.1137 -120.0247 -60.2096 118.652 -179.569 -0.7074 -176.8893 4.2508 -57.7159 123.4242 63.6771 -115.1828 63.6704 -57.7232 -176.8929 -115.1751 123.4313 4.2616 -179.5384 -60.18 61.1441 -0.6911 118.6673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0340370542 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 0 232.19529999999992 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0.000000 1.410264 0.000000 2.522962 1.428208 0.000000 2.435795 1.428839 2.427330 0.000000 3.764971 2.447365 1.371156 2.789717 0.000000 2.793088 2.179236 1.083042 3.416736 2.111140 0.000000 3.710870 2.454255 2.801649 1.371237 2.445449 3.882398 0.000000 2.632650 2.171258 3.415388 1.086792 3.876464 4.323370 2.121110 0.000000 4.275993 2.867867 2.442761 2.434865 1.432628 3.411513 1.430452 3.413939 0.000000 4.634996 3.416033 2.115467 3.870605 1.082142 2.402575 3.433950 4.957097 2.186050 0.000000 4.554004 3.423061 3.883520 2.118627 3.436466 4.963975 1.082013 2.419660 2.186420 4.346959 0.000000 1.410263 2.574437 3.194381 3.797113 4.555427 2.973885 5.001675 4.020254 5.354472 5.226139 5.902172 0.000000 2.435795 3.797107 4.558006 4.842190 5.918139 4.309464 6.144022 4.810209 6.648234 6.598756 6.953172 1.428842 0.000000 2.522978 3.194406 3.232436 4.558051 4.518421 2.650829 5.550963 5.014148 5.572725 4.944426 6.543499 1.428212 2.427324 0.000000 3.710878 5.001681 5.550935 6.144033 6.920753 5.090383 7.410113 6.164332 7.794030 7.472928 8.260999 2.454271 1.371238 2.801656 0.000000 2.632657 4.020247 5.014094 4.810207 6.321747 4.946736 6.164321 4.557919 6.864930 7.104278 6.853789 2.171265 1.086794 3.415391 2.121096 0.000000 3.764983 4.555455 4.518436 5.918181 5.761625 3.782084 6.920785 6.321792 6.892391 6.053455 7.914314 2.447370 2.789701 1.371158 2.445442 3.876449 0.000000 2.793143 2.973951 2.650854 4.309569 3.782082 2.050482 5.090466 4.946862 4.905989 4.109697 6.114682 2.179260 3.416750 1.083042 3.882408 4.323403 2.111123 0.000000 4.276013 5.354503 5.572743 6.648268 6.892399 4.905984 7.794055 6.864958 7.943401 7.270584 8.734060 2.867889 2.434866 2.442769 1.430457 3.413932 1.432620 3.411503 0.000000 4.635004 5.226159 4.944426 6.598804 6.053434 4.109690 7.472962 7.104339 7.270561 6.179132 8.492936 3.416034 3.870594 2.115459 3.433951 4.957090 1.082143 2.402534 2.186043 0.000000 6.480496 5.124422 4.888922 4.212852 3.773745 5.841232 2.841629 4.830775 2.446425 4.145586 2.501331 7.680059 8.909380 7.978009 10.123062 8.986701 9.307181 7.292006 10.347708 9.665007 0.000000 6.512735 5.121338 4.213429 4.882746 2.842747 4.815576 3.774392 5.848137 2.448225 2.499457 4.151097 7.386221 8.750889 7.268049 9.758752 9.102256 8.446084 6.407467 9.661247 8.568823 2.521892 0.000000 6.446007 5.160204 5.115814 4.129476 4.144877 6.120193 2.826635 4.609313 2.778932 4.651791 2.293358 7.664708 8.871653 7.995668 10.101446 8.922853 9.332843 7.318703 10.356732 9.706144 1.095634 3.252360 0.000000 6.461408 5.168314 5.101529 4.132282 4.119355 6.078740 2.832479 4.617188 2.774764 4.596279 2.308732 7.738820 8.871094 8.201086 10.134185 8.834460 9.549526 7.628865 10.486139 10.004219 1.095802 3.245199 1.783013 0.000000 7.522604 6.119371 5.282119 5.738861 3.912951 5.903933 4.517844 6.635054 3.332096 3.577146 4.678706 8.440011 9.800095 8.337030 10.828355 10.119713 9.516000 7.463273 10.739493 9.618514 2.540866 1.088908 3.285304 3.313741 0.000000 6.454593 5.118134 4.089393 5.077297 2.799623 4.566986 4.117846 6.083339 2.758293 2.290200 4.626480 7.182713 8.592062 6.880172 9.511981 9.052373 7.987702 5.929723 9.280120 7.999035 3.271767 1.095192 3.744113 4.125015 1.770044 0.000000 5.627648 4.219768 3.675874 3.671476 2.427013 4.535826 2.426884 4.544869 1.352034 2.686550 2.690511 6.689072 7.996171 6.820927 9.125407 8.213140 8.107883 6.071772 9.217879 8.396008 1.464837 1.464857 2.120301 2.121765 2.091397 2.119318 0.000000 5.627666 6.689107 6.820962 7.996204 8.107906 6.071796 9.125434 8.213160 9.217888 8.396056 10.075799 4.219787 3.671474 3.675879 2.426885 4.544857 2.427008 4.535806 1.352030 2.686544 11.635749 10.826179 11.654474 11.797957 11.903950 10.392384 10.466927 0.000000 6.512802 7.386322 7.268178 8.750984 8.446203 6.407618 9.758849 9.102328 9.661334 8.568987 10.756971 5.121400 4.882773 4.213484 3.774413 5.848151 2.842797 4.815596 2.448250 2.499502 12.082103 11.007382 12.126689 12.349311 12.066293 10.461828 10.826254 1.464858 0.000000 6.480464 7.680052 7.978023 8.909352 9.307191 7.292018 10.123036 8.986641 10.347691 9.665052 11.021310 5.124397 4.212798 4.888895 2.841576 4.830699 3.773717 5.841188 2.446392 4.145576 12.742868 12.082037 12.743320 12.825430 13.164320 11.707323 11.635732 1.464839 2.521895 0.000000 6.550706 7.355599 7.222908 8.683051 8.349630 6.415152 9.645639 9.047845 9.531471 8.471697 10.627751 5.203832 5.127473 4.172375 4.149709 6.126593 2.864000 4.627478 2.801493 2.311883 11.904292 10.833816 11.875197 12.253168 11.868068 10.208591 10.663430 2.123261 1.096178 3.224576 0.000000 6.454819 7.182977 6.880453 8.592321 7.987970 5.930019 9.512240 9.052608 9.280370 7.999333 10.548313 5.118335 5.077433 4.089558 4.117932 6.083464 2.799743 4.567099 2.758382 2.290223 11.707566 10.461988 11.840595 11.980558 11.516591 9.923071 10.392623 2.119322 1.095187 3.271814 1.783312 0.000000 7.501141 8.658105 8.866347 9.918913 10.167985 8.119235 11.104272 10.032231 11.262258 10.455004 12.023380 6.122819 5.281929 5.744477 3.912367 5.919402 4.517982 6.625986 3.331460 4.673622 13.674748 12.898615 13.685224 13.791970 13.979420 12.475838 12.526700 2.091376 2.539547 1.088809 3.260988 3.333476 0.000000 6.460947 7.738396 8.200722 8.870633 9.549163 7.628530 10.133737 8.833956 10.485717 10.003921 10.970923 5.167899 4.131824 5.101217 2.832089 4.616684 4.119138 6.078447 2.774521 4.596199 12.825002 12.348863 12.739157 12.899975 13.419897 11.979961 11.797536 2.121760 3.245291 1.095803 3.673742 4.125086 1.771210 0.000000 4.553985 5.902142 6.543424 6.953148 7.914236 6.114541 8.260963 6.853770 8.733997 8.492846 9.058059 3.423059 2.118610 3.883526 1.082013 2.419608 3.436475 4.963990 2.186445 4.346986 11.021312 10.756840 10.987680 10.971347 11.822513 10.548030 10.075737 2.690547 4.151137 2.501309 4.634190 4.626527 3.578683 2.308442 0.000000 7.501159 6.122832 5.744487 5.281982 4.517992 6.626020 3.912420 5.919485 3.331483 4.673616 3.578718 8.658073 9.918925 8.866247 11.104268 10.032305 10.167882 8.119098 11.262213 10.454834 1.088817 2.539533 1.771308 1.771224 2.089477 3.333322 2.091372 12.526649 12.898587 13.674707 12.703000 12.476005 14.582494 13.791489 12.023368 0.000000 6.550724 5.203840 4.172363 5.127491 2.863957 4.627493 4.149694 6.126619 2.801482 2.311766 4.634106 7.355583 8.683036 7.222849 9.645622 9.047847 8.349585 6.415047 9.531474 8.471588 3.224606 1.096177 4.104154 3.673663 1.771772 1.783322 2.123241 10.663455 10.833927 11.904352 10.757422 10.208855 12.703200 12.252844 10.627685 3.261128 0.000000 6.446357 7.665055 7.995967 8.872001 9.333133 7.318939 10.101780 8.923192 10.357044 9.706413 10.988037 5.160529 4.129794 5.116041 2.826896 4.609631 4.145015 6.120379 2.779101 4.651838 12.743700 12.126925 12.807222 12.739968 13.214223 11.840636 11.654786 2.120313 3.252275 1.095641 4.104099 3.744064 1.771302 1.783029 2.293580 13.685596 11.875535 0.000000 7.522664 8.440113 8.337171 9.800185 9.516136 7.463440 10.828453 10.119770 10.739593 9.618703 11.822639 6.119426 5.738871 5.282172 4.517845 6.635045 3.912998 5.903958 3.332110 3.577200 13.164403 12.066324 13.213991 13.420362 13.124293 11.516461 11.904044 2.091395 1.088912 2.540868 1.771799 1.770010 2.089506 3.313940 4.678719 13.979416 11.868219 3.285099 0.000000 1.090134 2.105541 3.431844 2.557121 4.544052 3.828090 3.925782 2.290310 4.788165 5.495868 4.570454 2.105553 2.557142 3.431872 3.925804 2.290343 4.544071 3.828161 4.788190 5.495890 6.765086 7.155154 6.659710 6.615683 8.111551 7.200820 6.113110 6.113128 7.155209 6.765039 7.228585 7.201034 7.829243 6.615182 4.570450 7.829298 7.228612 6.660079 8.111592 0.000000 1.2846086 0.1214779 0.1121141 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= 322 322 322 322 322 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= 327 RedAO= T EigKep= 4.05D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 320 320 320 320 320 MxSgAt= 40 MxSgA2= 40. 1 -1.57109776e-01 2.21440004e-03 -5.82781279e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 0.001067074 -0.000025727 -0.039360404 -0.004629433 0.008643767 0.010854217 0.000275816 -0.001016282 -0.003828161 0.002812114 -0.002480879 0.001916663 0.000305708 0.002945063 0.000094723 0.000151827 -0.000022070 0.000158909 -0.001780662 0.001848679 0.003546528 0.000549592 0.000305387 0.001867663 -0.000015811 -0.005305468 -0.004173085 0.000195189 -0.000091415 0.000154901 0.000082517 0.000038670 -0.000075676 0.003850252 -0.008699349 0.011140342 -0.002807347 0.002663574 0.001663322 0.000070217 0.000880930 -0.003751260 0.001468061 -0.001938650 0.003736690 -0.000630839 -0.000357122 0.001719732 -0.000450323 -0.002876508 -0.000043382 -0.000199020 0.000055918 0.000162124 0.000439163 0.005265534 -0.004195671 -0.000204861 0.000013455 0.000296332 -0.013610508 0.019576409 0.007702069 -0.013270777 0.017437253 0.006957954 0.000955892 -0.002551210 0.000477071 0.001044204 -0.001844817 -0.000407284 0.001448646 -0.001024171 -0.001393186 0.000946550 -0.001703720 -0.001178095 0.002363799 -0.002874322 -0.000669793 0.002181055 0.002517943 -0.001643134 -0.012967193 -0.017622600 0.012288531 -0.012778845 -0.015683358 0.010966721 0.000977385 0.000982623 -0.002433351 0.001029634 0.001314479 -0.001305827 0.001388065 0.001850462 -0.000136393 0.000917066 0.002063320 -0.000842288 -0.000149353 0.000015215 -0.000032696 0.009662758 -0.011122712 -0.006752363 0.010499068 -0.011841191 -0.002095481 0.010054745 0.008390081 -0.008996984 0.009081539 0.012216036 -0.005328316 -0.000322964 0.000056769 0.012938337 0.039360404 0.006944743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.820565495174 -769.820566075716 -0.000000580542 -769.820566081499 -0.000000005783 -769.820566082211 -0.000000000711 -769.820566082644 -0.000000000433 -769.820566082637 0.000000000007 -769.820566083 6 7.621710757906e+02 -4.347632102385e+03 1.524273012122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1456248525. IVT= 596907 IEndB= 596907 NGot= 5502926848 MDV= 4064321936 LenX= 4064321936 LenY= 4064214566 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT32270.800S 2024-07-11T17:36:33.000 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 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 -0.202509 0.132048 -0.179327 -0.169251 -0.188612 0.175955 -0.192212 0.171365 0.399466 0.171080 0.171675 0.131815 -0.169997 -0.178788 -0.186355 0.170999 -0.194963 0.175636 0.399136 0.169800 -0.325295 -0.327246 0.182956 0.190283 0.185972 0.190438 -0.474437 -0.474390 -0.324726 -0.328115 0.183172 0.188456 0.186348 0.191537 0.172390 0.195559 0.194065 0.193656 0.195466 0.196949 1.00000 -10.25295 -10.25295 -10.25252 -10.25252 -10.24210 -10.24210 -10.24177 -10.24177 -10.24142 -10.24142 -10.23255 -10.23255 -10.23022 -10.23022 -1.00479 -1.00476 -0.90632 -0.88971 -0.83395 -0.80063 -0.79896 -0.79290 -0.76348 -0.76231 -0.74876 -0.71264 -0.67035 -0.65294 -0.64402 -0.62382 -0.60802 -0.57364 -0.56507 -0.54099 -0.53485 -0.51876 -0.50746 -0.50745 -0.50269 -0.48753 -0.48588 -0.47086 -0.46634 -0.46235 -0.45630 -0.44613 -0.44611 -0.43896 -0.43668 -0.42710 -0.42429 -0.41874 -0.41847 -0.41011 -0.40947 -0.37668 -0.37430 -0.36465 -0.33432 -0.30084 -0.30084 -0.27554 -0.23160 -0.13769 -0.04305 -0.04154 -0.03749 0.01974 0.05576 0.06073 0.07073 0.07417 0.07499 0.08734 0.09468 0.09873 0.10514 0.11906 0.11962 0.12599 0.13070 0.13130 0.13566 0.14209 0.14367 0.14369 0.14487 0.14692 0.14708 0.16372 0.16777 0.18265 0.19881 0.21228 0.21378 0.21782 0.22020 0.25127 0.27395 0.27960 0.28171 0.29471 0.29744 0.33498 0.34129 0.36092 0.37573 0.41983 0.43896 0.45548 0.45591 0.46548 0.47077 0.47212 0.48406 0.49225 0.49377 0.49553 0.49921 0.51716 0.52228 0.52483 0.52899 0.53171 0.53359 0.54755 0.55277 0.55662 0.55871 0.55909 0.56632 0.57405 0.58887 0.59819 0.59964 0.61681 0.63726 0.64916 0.65486 0.66155 0.66263 0.67502 0.70013 0.70067 0.70370 0.73689 0.74888 0.76366 0.76446 0.76630 0.78081 0.79010 0.79373 0.79606 0.80104 0.80244 0.82427 0.82495 0.83752 0.83803 0.84020 0.85286 0.85639 0.86148 0.88253 0.88656 0.89340 0.90084 0.91104 0.91715 0.91761 0.92078 0.92733 0.93597 0.94249 0.94360 0.96341 0.96729 0.97313 0.97947 1.00562 1.02687 1.03935 1.05657 1.06228 1.08880 1.09100 1.13793 1.14252 1.14549 1.14992 1.17137 1.19438 1.20602 1.22770 1.26173 1.29742 1.29888 1.32439 1.32710 1.33922 1.34252 1.35120 1.36129 1.38458 1.39372 1.40845 1.41866 1.42150 1.42809 1.44312 1.45546 1.46349 1.47074 1.47531 1.53192 1.57016 1.57700 1.57783 1.62839 1.70618 1.71108 1.74286 1.74749 1.79834 1.79971 1.80913 1.82447 1.82676 1.83492 1.85126 1.85356 1.86402 1.86971 1.89720 1.91291 1.91838 1.92522 1.93162 1.95079 1.96213 1.96397 1.97087 1.98647 2.01120 2.01381 2.03761 2.06595 2.06853 2.07086 2.08002 2.10623 2.11522 2.11594 2.12123 2.12185 2.15979 2.16401 2.17106 2.17853 2.18925 2.19274 2.26054 2.26551 2.27953 2.28205 2.28884 2.29161 2.29607 2.29684 2.32991 2.33561 2.35502 2.38742 2.46222 2.47897 2.50128 2.50591 2.50614 2.51204 2.51983 2.55233 2.55302 2.59811 2.61264 2.63361 2.64402 2.65338 2.67358 2.75654 2.77162 2.80006 2.80458 2.84728 2.87344 2.88220 2.90845 2.95694 3.09003 3.16311 3.22395 3.36612 3.37411 3.98377 3.98495 4.03139 4.04725 4.07762 4.07883 4.08729 4.12265 4.18031 4.23868 4.23934 4.28237 4.29168 4.29359 4.31752 4.39036 4.48194 4.66459 4.74756 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 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 -0.261222 0.176620 -0.180326 -0.177231 -0.189125 0.170642 -0.189469 0.171470 0.392300 0.170484 0.170765 0.176616 -0.177229 -0.180332 -0.189470 0.171466 -0.189122 0.170644 0.392298 0.170480 -0.333116 -0.333112 0.191667 0.191404 0.191999 0.190941 -0.458587 -0.458587 -0.333114 -0.333113 0.191028 0.190943 0.191580 0.191400 0.170766 0.191578 0.191029 0.191663 0.192002 0.181369 1.00000 -4.91230590e-02 3.45709690e-03 -6.08388584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1249 0.0088 -1.5464 1.5514 -114.3807 21.3746 -88.1266 1.1030 0.0192 0.0504 -54.0031 81.7522 -27.7490 1.1030 0.0192 0.0504 8.9936 0.2269 10.9257 -0.5259 -0.2837 0.4968 2.3199 -0.1979 -79.0180 18.6962 -190.7087 -5957.8699 -1032.2637 12.3395 0.3652 89.0334 -0.7972 0.0028 -1.8538 -1895.5245 -224.4108 -1649.8708 -1.7504 1.9925 -4.6460 0 -769.8205661 9.442E-9 2.255E-6 -40.1499922,60.7807317,-20.6307394,0.8200559,0.0142627,0.0374528 C01 [X(C17H21N2)] 0.0003262 0.0002085 -0.5030108 0.000002952 -0.000002542 0.000000350 -0.000001262 0.000001667 0.000000532 0.000000397 0.000002169 0.000002094 0.000000519 -0.000001630 -0.000001908 0.000001018 -0.000000201 0.000000796 -0.000000980 -0.000001416 -0.000001787 0.000000457 -0.000002862 0.000001738 -0.000000553 -0.000000289 -0.000000162 0.000003382 -0.000004313 -0.000000998 -0.000000989 -0.000000461 -0.000000306 -0.000004578 -0.000001219 -0.000001017 -0.000000359 0.000002810 -0.000003996 -0.000001314 0.000000112 0.000001856 0.000000184 0.000000751 0.000003388 -0.000000667 -0.000001974 0.000000926 0.000000664 0.000000178 -0.000000640 -0.000002723 -0.000002930 -0.000004032 0.000000681 -0.000000515 0.000000257 0.000009066 0.000001697 -0.000000386 -0.000001659 0.000001162 0.000001197 0.000002181 -0.000002015 0.000000754 0.000006030 0.000001708 -0.000004058 -0.000001306 -0.000000609 0.000000851 0.000001610 0.000001673 0.000002257 -0.000002707 0.000002399 -0.000000502 0.000001408 -0.000002936 0.000001478 -0.000007655 0.000005948 -0.000002036 -0.000001681 0.000000433 0.000004462 0.000000765 0.000001229 -0.000005765 0.000001582 0.000001789 0.000001744 -0.000000592 0.000000317 -0.000000601 0.000001343 -0.000001688 0.000001268 0.000000321 -0.000000224 0.000000235 0.000001038 -0.000001122 0.000000095 -0.000001645 0.000002001 -0.000001415 -0.000001032 0.000001997 0.000003797 -0.000000931 0.000001261 -0.000001880 -0.000001441 0.000000310 0.000000945 -0.000000400 -0.000002795 0.000001151 -0.000001125 0.000000129 -0.000000684 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:-.0274,.001,1.3953;.0112,-1.2854,.8186;.3339,-1.5738,-.5425;-.2459,-2.4103,1.6612;.3399,-2.8554,-1.0298;.6451,-.7736,-1.2026;-.2642,-3.6963,1.1856;-.4626,-2.2368,2.7119;.0132,-3.9697,-.1908;.6263,-3.0176,-2.0607;-.4884,-4.5048,1.869;-.065,1.2879,.8197;.1907,2.4121,1.6638;-.3852,1.5777,-.5416;.2099,3.6986,1.1895;.4057,2.2376,2.7147;-.3905,2.8597,-1.0278;-.6953,.7781,-1.2031;-.0652,3.9733,-.1871;-.6749,3.0229,-2.059;-.2887,-6.3645,.2081;.2785,-5.4926,-2.0893;-1.2867,-6.2769,.6517;.4526,-6.4311,1.0124;.1576,-6.5568,-2.2858;-.4137,-4.9431,-2.7361;-.0065,-5.2314,-.6763;-.0448,5.2354,-.6714;-.3276,5.4981,-2.0846;.2356,6.3676,.2147;-1.3545,5.2144,-2.3425;.3657,4.9493,-2.7308;.1975,7.2897,-.3631;-.5069,6.4331,1.0179;.4331,4.5063,1.8739;-.2502,-7.2859,-.3706;1.3059,-5.2088,-2.3453;1.233,6.28,.6596;-.2064,6.5624,-2.2798;-.0283,.0005,2.4854; Gaussian 09 GINC-KIMIK2211 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 0 232.19529999999992 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:-.0274,.001,1.3953;.0112,-1.2854,.8186;.3339,-1.5738,-.5425;-.2459,-2.4103,1.6612;.3399,-2.8554,-1.0298;.6451,-.7736,-1.2026;-.2642,-3.6963,1.1856;-.4626,-2.2368,2.7119;.0132,-3.9697,-.1908;.6263,-3.0176,-2.0607;-.4884,-4.5048,1.869;-.065,1.2879,.8197;.1907,2.4121,1.6638;-.3852,1.5777,-.5416;.2099,3.6986,1.1895;.4057,2.2376,2.7147;-.3905,2.8597,-1.0278;-.6953,.7781,-1.2031;-.0652,3.9733,-.1871;-.6749,3.0229,-2.059;-.2887,-6.3645,.2081;.2785,-5.4926,-2.0893;-1.2867,-6.2769,.6517;.4526,-6.4311,1.0124;.1576,-6.5568,-2.2858;-.4137,-4.9431,-2.7361;-.0065,-5.2314,-.6763;-.0448,5.2354,-.6714;-.3276,5.4981,-2.0846;.2356,6.3676,.2147;-1.3545,5.2144,-2.3425;.3657,4.9493,-2.7308;.1976,7.2897,-.3631;-.5069,6.4331,1.0179;.4331,4.5063,1.8739;-.2502,-7.2859,-.3706;1.3059,-5.2088,-2.3453;1.233,6.28,.6596;-.2064,6.5624,-2.2798;-.0283,.0005,2.4854; 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 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) Structure from the checkpoint file: "/scratch/Gau-24986.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 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 1.4103 1.4103 1.0901 1.4282 1.4288 1.3712 1.083 1.3712 1.0868 1.4326 1.0821 1.4305 1.082 1.352 1.4288 1.4282 1.3712 1.0868 1.3712 1.083 1.4305 1.082 1.4326 1.0821 1.352 1.0956 1.0958 1.4648 1.0888 1.0889 1.0952 1.4649 1.0962 1.4649 1.4648 1.0962 1.0952 1.0889 1.0888 1.0958 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 38 131.7764 114.1112 114.1124 125.4558 118.1718 116.3351 121.9013 119.7758 118.2081 122.4317 118.7048 118.8402 121.19 118.6781 120.1079 120.687 118.9761 120.3365 117.328 121.2549 121.405 118.1717 125.4569 116.3342 122.4328 118.7052 118.8387 121.9012 119.7776 118.2064 120.6867 118.9745 120.3385 121.1911 118.6771 120.1078 117.3276 121.405 121.2554 108.9039 110.9848 108.3618 111.0932 108.3421 109.0768 108.2741 109.072 108.3573 110.9311 108.9365 111.1884 120.5148 120.6614 118.8139 120.6636 120.5122 118.8139 111.1898 110.9317 109.0715 108.9359 108.3593 108.2711 109.0775 111.0926 110.9853 108.3413 108.3614 108.9046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15.5971 -166.7143 -164.4008 13.2878 -166.7088 15.5973 13.2891 -164.4048 -179.519 4.4479 2.7545 -173.2785 178.3078 0.0853 -3.793 177.9846 0.3529 -177.8635 176.4457 -1.7706 1.684 -178.5438 179.9042 -0.3237 -2.5445 178.7038 175.6466 -3.1051 1.5351 -179.7152 -178.234 0.5157 177.4676 -1.3729 -1.2331 179.9265 178.3078 0.0868 -3.788 177.991 -179.5209 4.445 2.7474 -173.2867 1.6884 -178.5351 179.9071 -0.3164 0.3528 -177.8671 176.4468 -1.773 1.5237 -179.7218 -178.2498 0.5048 -2.5351 178.7084 175.6595 -3.0969 179.9289 -1.2452 -1.3655 177.4604 61.1137 -120.0247 -60.2096 118.652 -179.569 -0.7074 -176.8893 4.2508 -57.7159 123.4242 63.6771 -115.1828 63.6704 -57.7232 -176.8929 -115.1751 123.4313 4.2616 -179.5384 -60.18 61.1441 -0.6911 118.6673 -120.0086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00121 0.00131 0.00131 0.00667 0.00668 0.01041 0.01060 0.01113 0.01251 0.01380 0.01455 0.01761 0.01782 0.01925 0.01952 0.02076 0.02080 0.02125 0.02171 0.02237 0.02341 0.02542 0.02571 0.02793 0.02826 0.02988 0.03035 0.03048 0.06369 0.06374 0.06412 0.06412 0.06459 0.06460 0.06523 0.06523 0.11906 0.12154 0.12169 0.12345 0.12417 0.12664 0.12870 0.12871 0.13129 0.13274 0.13311 0.13443 0.14225 0.16398 0.16401 0.17466 0.17470 0.17517 0.17519 0.18388 0.18391 0.18523 0.18671 0.18739 0.18791 0.19609 0.19786 0.20460 0.20744 0.21141 0.21169 0.25021 0.25737 0.28623 0.28955 0.32438 0.32679 0.33219 0.33408 0.33437 0.33470 0.33505 0.33545 0.33574 0.34101 0.34740 0.34780 0.35275 0.35355 0.35567 0.35862 0.36005 0.36012 0.36122 0.36181 0.36217 0.36767 0.36774 0.36925 0.37262 0.37354 0.38437 0.39028 0.39048 0.39754 0.40502 0.43158 0.44963 0.45309 0.45512 0.53756 0.53869 0.53879 0.54284 0.56154 0.58147 0.58659 Angle between quadratic step and forces= 75.86 degrees. 1 2 0.00035542 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.66501 2.66501 2.06005 2.69892 2.70011 2.59111 2.04665 2.59126 2.05374 2.70727 2.04495 2.70316 2.04471 2.55497 2.70012 2.69893 2.59126 2.05374 2.59111 2.04665 2.70317 2.04471 2.70726 2.04495 2.55497 2.07045 2.07076 2.76814 2.05757 2.05774 2.06961 2.76818 2.07147 2.76818 2.76814 2.07148 2.06960 2.05775 2.05755 2.07077 2.07046 2.29993 1.99162 1.99164 2.18962 2.06249 2.03043 2.12758 2.09048 2.06312 2.13684 2.07179 2.07415 2.11516 2.07132 2.09628 2.10639 2.07653 2.10027 2.04776 2.11630 2.11892 2.06249 2.18964 2.03041 2.13686 2.07180 2.07413 2.12758 2.09051 2.06309 2.10638 2.07650 2.10030 2.11518 2.07131 2.09628 2.04775 2.11892 2.11631 1.90073 1.93705 1.89127 1.93894 1.89093 1.90375 1.88974 1.90367 1.89119 1.93611 1.90130 1.94060 2.10338 2.10594 2.07369 2.10598 2.10334 2.07369 1.94063 1.93612 1.90366 1.90129 1.89123 1.88969 1.90376 1.93893 1.93706 1.89091 1.89126 1.90074 0.27222 -2.90971 -2.86933 0.23192 -2.90962 0.27222 0.23194 -2.86940 -3.13320 0.07763 0.04808 -3.02428 3.11206 0.00149 -0.06620 3.10642 0.00616 -3.10430 3.07956 -0.03090 0.02939 -3.11618 3.13992 -0.00565 -0.04441 3.11897 3.06561 -0.05419 0.02679 -3.13662 -3.11077 0.00900 3.09739 -0.02396 -0.02152 3.14031 3.11206 0.00152 -0.06611 3.10653 -3.13323 0.07758 0.04795 -3.02442 0.02947 -3.11603 3.13997 -0.00552 0.00616 -3.10437 3.07958 -0.03095 0.02659 -3.13674 -3.11105 0.00881 -0.04425 3.11905 3.06584 -0.05405 3.14035 -0.02173 -0.02383 3.09727 1.06664 -2.09483 -1.05086 2.07087 -3.13407 -0.01235 -3.08730 0.07419 -1.00733 2.15416 1.11137 -2.01032 1.11126 -1.00746 -3.08736 -2.01018 2.15428 0.07438 -3.13354 -1.05034 1.06717 -0.01206 2.07114 -2.09454 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00008 -0.00008 -0.00008 -0.00008 0.00008 0.00011 0.00009 0.00011 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00014 0.00000 0.00011 0.00014 0.00013 0.00009 0.00008 -0.00013 -0.00013 -0.00025 -0.00024 -0.00055 -0.00009 -0.00056 -0.00010 -0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00005 0.00007 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00008 0.00000 0.00006 0.00010 0.00003 0.00008 0.00001 -0.00009 -0.00002 -0.00015 -0.00009 -0.00019 -0.00013 -0.00026 -0.00020 0.00052 0.00007 0.00052 0.00008 0.00052 0.00008 0.00033 0.00078 0.00026 0.00070 0.00026 0.00071 0.00033 0.00033 0.00034 0.00027 0.00027 0.00028 0.00019 0.00018 0.00017 0.00025 0.00024 0.00023 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00008 -0.00008 -0.00008 -0.00008 0.00008 0.00011 0.00009 0.00011 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00014 0.00000 0.00011 0.00014 0.00013 0.00009 0.00008 -0.00013 -0.00013 -0.00025 -0.00024 -0.00055 -0.00009 -0.00056 -0.00010 -0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00005 0.00007 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00008 0.00000 0.00006 0.00010 0.00003 0.00008 0.00001 -0.00009 -0.00002 -0.00015 -0.00009 -0.00019 -0.00013 -0.00026 -0.00020 0.00052 0.00007 0.00052 0.00008 0.00052 0.00008 0.00033 0.00078 0.00026 0.00070 0.00026 0.00071 0.00033 0.00033 0.00034 0.00027 0.00027 0.00028 0.00019 0.00018 0.00017 0.00025 0.00024 0.00023 2.66501 2.66502 2.06005 2.69892 2.70012 2.59111 2.04665 2.59126 2.05374 2.70727 2.04495 2.70317 2.04471 2.55496 2.70012 2.69892 2.59126 2.05374 2.59111 2.04665 2.70317 2.04471 2.70727 2.04495 2.55496 2.07045 2.07077 2.76815 2.05756 2.05774 2.06960 2.76819 2.07148 2.76819 2.76815 2.07148 2.06960 2.05774 2.05755 2.07076 2.07046 2.29993 1.99162 1.99164 2.18962 2.06249 2.03043 2.12758 2.09050 2.06310 2.13685 2.07178 2.07415 2.11517 2.07133 2.09627 2.10638 2.07653 2.10028 2.04777 2.11630 2.11891 2.06249 2.18963 2.03042 2.13685 2.07180 2.07413 2.12758 2.09050 2.06310 2.10638 2.07652 2.10028 2.11517 2.07132 2.09627 2.04776 2.11891 2.11630 1.90073 1.93707 1.89126 1.93891 1.89093 1.90376 1.88970 1.90366 1.89123 1.93608 1.90130 1.94064 2.10334 2.10595 2.07371 2.10596 2.10334 2.07371 1.94064 1.93609 1.90365 1.90130 1.89123 1.88970 1.90376 1.93891 1.93707 1.89092 1.89127 1.90073 0.27222 -2.90971 -2.86936 0.23190 -2.90963 0.27224 0.23194 -2.86937 -3.13328 0.07755 0.04799 -3.02436 3.11214 0.00160 -0.06611 3.10653 0.00613 -3.10429 3.07953 -0.03089 0.02942 -3.11604 3.13992 -0.00554 -0.04427 3.11910 3.06570 -0.05411 0.02666 -3.13675 -3.11102 0.00876 3.09685 -0.02405 -0.02208 3.14021 3.11204 0.00152 -0.06616 3.10651 -3.13321 0.07762 0.04800 -3.02436 0.02943 -3.11604 3.13992 -0.00556 0.00617 -3.10429 3.07958 -0.03088 0.02669 -3.13670 -3.11097 0.00882 -0.04434 3.11903 3.06569 -0.05414 3.14016 -0.02186 -0.02409 3.09707 1.06715 -2.09475 -1.05033 2.07094 -3.13355 -0.01227 -3.08697 0.07497 -1.00708 2.15486 1.11164 -2.00961 1.11159 -1.00713 -3.08702 -2.00991 2.15455 0.07466 -3.13335 -1.05016 1.06733 -0.01181 2.07138 -2.09431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002276 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.954705e-09 6-31G(d) (6D, 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 -0.0339487471 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.410264 0.000000 2.522962 1.428208 0.000000 2.435795 1.428839 2.427330 0.000000 3.764971 2.447365 1.371156 2.789717 0.000000 2.793088 2.179236 1.083042 3.416736 2.111140 0.000000 3.710870 2.454255 2.801649 1.371237 2.445449 3.882398 0.000000 2.632650 2.171258 3.415388 1.086792 3.876464 4.323370 2.121110 0.000000 4.275993 2.867867 2.442761 2.434865 1.432628 3.411513 1.430452 3.413939 0.000000 4.634996 3.416033 2.115467 3.870605 1.082142 2.402575 3.433950 4.957097 2.186050 0.000000 4.554004 3.423061 3.883520 2.118627 3.436466 4.963975 1.082013 2.419660 2.186420 4.346959 0.000000 1.410263 2.574437 3.194381 3.797113 4.555427 2.973885 5.001675 4.020254 5.354472 5.226139 5.902172 0.000000 2.435795 3.797107 4.558006 4.842190 5.918139 4.309464 6.144022 4.810209 6.648234 6.598756 6.953172 1.428842 0.000000 2.522978 3.194406 3.232436 4.558051 4.518421 2.650829 5.550963 5.014148 5.572725 4.944426 6.543499 1.428212 2.427324 0.000000 3.710878 5.001681 5.550935 6.144033 6.920753 5.090383 7.410113 6.164332 7.794030 7.472928 8.260999 2.454271 1.371238 2.801656 0.000000 2.632657 4.020247 5.014094 4.810207 6.321747 4.946736 6.164321 4.557919 6.864930 7.104278 6.853789 2.171265 1.086794 3.415391 2.121096 0.000000 3.764983 4.555455 4.518436 5.918181 5.761625 3.782084 6.920785 6.321792 6.892391 6.053455 7.914314 2.447370 2.789701 1.371158 2.445442 3.876449 0.000000 2.793143 2.973951 2.650854 4.309569 3.782082 2.050482 5.090466 4.946862 4.905989 4.109697 6.114682 2.179260 3.416750 1.083042 3.882408 4.323403 2.111123 0.000000 4.276013 5.354503 5.572743 6.648268 6.892399 4.905984 7.794055 6.864958 7.943401 7.270584 8.734060 2.867889 2.434866 2.442769 1.430457 3.413932 1.432620 3.411503 0.000000 4.635004 5.226159 4.944426 6.598804 6.053434 4.109690 7.472962 7.104339 7.270561 6.179132 8.492936 3.416034 3.870594 2.115459 3.433951 4.957090 1.082143 2.402534 2.186043 0.000000 6.480496 5.124422 4.888922 4.212852 3.773745 5.841232 2.841629 4.830775 2.446425 4.145586 2.501331 7.680059 8.909380 7.978009 10.123062 8.986701 9.307181 7.292006 10.347708 9.665007 0.000000 6.512735 5.121338 4.213429 4.882746 2.842747 4.815576 3.774392 5.848137 2.448225 2.499457 4.151097 7.386221 8.750889 7.268049 9.758752 9.102256 8.446084 6.407467 9.661247 8.568823 2.521892 0.000000 6.446007 5.160204 5.115814 4.129476 4.144877 6.120193 2.826635 4.609313 2.778932 4.651791 2.293358 7.664708 8.871653 7.995668 10.101446 8.922853 9.332843 7.318703 10.356732 9.706144 1.095634 3.252360 0.000000 6.461408 5.168314 5.101529 4.132282 4.119355 6.078740 2.832479 4.617188 2.774764 4.596279 2.308732 7.738820 8.871094 8.201086 10.134185 8.834460 9.549526 7.628865 10.486139 10.004219 1.095802 3.245199 1.783013 0.000000 7.522604 6.119371 5.282119 5.738861 3.912951 5.903933 4.517844 6.635054 3.332096 3.577146 4.678706 8.440011 9.800095 8.337030 10.828355 10.119713 9.516000 7.463273 10.739493 9.618514 2.540866 1.088908 3.285304 3.313741 0.000000 6.454593 5.118134 4.089393 5.077297 2.799623 4.566986 4.117846 6.083339 2.758293 2.290200 4.626480 7.182713 8.592062 6.880172 9.511981 9.052373 7.987702 5.929723 9.280120 7.999035 3.271767 1.095192 3.744113 4.125015 1.770044 0.000000 5.627648 4.219768 3.675874 3.671476 2.427013 4.535826 2.426884 4.544869 1.352034 2.686550 2.690511 6.689072 7.996171 6.820927 9.125407 8.213140 8.107883 6.071772 9.217879 8.396008 1.464837 1.464857 2.120301 2.121765 2.091397 2.119318 0.000000 5.627666 6.689107 6.820962 7.996204 8.107906 6.071796 9.125434 8.213160 9.217888 8.396056 10.075799 4.219787 3.671474 3.675879 2.426885 4.544857 2.427008 4.535806 1.352030 2.686544 11.635749 10.826179 11.654474 11.797957 11.903950 10.392384 10.466927 0.000000 6.512802 7.386322 7.268178 8.750984 8.446203 6.407618 9.758849 9.102328 9.661334 8.568987 10.756971 5.121400 4.882773 4.213484 3.774413 5.848151 2.842797 4.815596 2.448250 2.499502 12.082103 11.007382 12.126689 12.349311 12.066293 10.461828 10.826254 1.464858 0.000000 6.480464 7.680052 7.978023 8.909352 9.307191 7.292018 10.123036 8.986641 10.347691 9.665052 11.021310 5.124397 4.212798 4.888895 2.841576 4.830699 3.773717 5.841188 2.446392 4.145576 12.742868 12.082037 12.743320 12.825430 13.164320 11.707323 11.635732 1.464839 2.521895 0.000000 6.550706 7.355599 7.222908 8.683051 8.349630 6.415152 9.645639 9.047845 9.531471 8.471697 10.627751 5.203832 5.127473 4.172375 4.149709 6.126593 2.864000 4.627478 2.801493 2.311883 11.904292 10.833816 11.875197 12.253168 11.868068 10.208591 10.663430 2.123261 1.096178 3.224576 0.000000 6.454819 7.182977 6.880453 8.592321 7.987970 5.930019 9.512240 9.052608 9.280370 7.999333 10.548313 5.118335 5.077433 4.089558 4.117932 6.083464 2.799743 4.567099 2.758382 2.290223 11.707566 10.461988 11.840595 11.980558 11.516591 9.923071 10.392623 2.119322 1.095187 3.271814 1.783312 0.000000 7.501141 8.658105 8.866347 9.918913 10.167985 8.119235 11.104272 10.032231 11.262258 10.455004 12.023380 6.122819 5.281929 5.744477 3.912367 5.919402 4.517982 6.625986 3.331460 4.673622 13.674748 12.898615 13.685224 13.791970 13.979420 12.475838 12.526700 2.091376 2.539547 1.088809 3.260988 3.333476 0.000000 6.460947 7.738396 8.200722 8.870633 9.549163 7.628530 10.133737 8.833956 10.485717 10.003921 10.970923 5.167899 4.131824 5.101217 2.832089 4.616684 4.119138 6.078447 2.774521 4.596199 12.825002 12.348863 12.739157 12.899975 13.419897 11.979961 11.797536 2.121760 3.245291 1.095803 3.673742 4.125086 1.771210 0.000000 4.553985 5.902142 6.543424 6.953148 7.914236 6.114541 8.260963 6.853770 8.733997 8.492846 9.058059 3.423059 2.118610 3.883526 1.082013 2.419608 3.436475 4.963990 2.186445 4.346986 11.021312 10.756840 10.987680 10.971347 11.822513 10.548030 10.075737 2.690547 4.151137 2.501309 4.634190 4.626527 3.578683 2.308442 0.000000 7.501159 6.122832 5.744487 5.281982 4.517992 6.626020 3.912420 5.919485 3.331483 4.673616 3.578718 8.658073 9.918925 8.866247 11.104268 10.032305 10.167882 8.119098 11.262213 10.454834 1.088817 2.539533 1.771308 1.771224 2.089477 3.333322 2.091372 12.526649 12.898587 13.674707 12.703000 12.476005 14.582494 13.791489 12.023368 0.000000 6.550724 5.203840 4.172363 5.127491 2.863957 4.627493 4.149694 6.126619 2.801482 2.311766 4.634106 7.355583 8.683036 7.222849 9.645622 9.047847 8.349585 6.415047 9.531474 8.471588 3.224606 1.096177 4.104154 3.673663 1.771772 1.783322 2.123241 10.663455 10.833927 11.904352 10.757422 10.208855 12.703200 12.252844 10.627685 3.261128 0.000000 6.446357 7.665055 7.995967 8.872001 9.333133 7.318939 10.101780 8.923192 10.357044 9.706413 10.988037 5.160529 4.129794 5.116041 2.826896 4.609631 4.145015 6.120379 2.779101 4.651838 12.743700 12.126925 12.807222 12.739968 13.214223 11.840636 11.654786 2.120313 3.252275 1.095641 4.104099 3.744064 1.771302 1.783029 2.293580 13.685596 11.875535 0.000000 7.522664 8.440113 8.337171 9.800185 9.516136 7.463440 10.828453 10.119770 10.739593 9.618703 11.822639 6.119426 5.738871 5.282172 4.517845 6.635045 3.912998 5.903958 3.332110 3.577200 13.164403 12.066324 13.213991 13.420362 13.124293 11.516461 11.904044 2.091395 1.088912 2.540868 1.771799 1.770010 2.089506 3.313940 4.678719 13.979416 11.868219 3.285099 0.000000 1.090134 2.105541 3.431844 2.557121 4.544052 3.828090 3.925782 2.290310 4.788165 5.495868 4.570454 2.105553 2.557142 3.431872 3.925804 2.290343 4.544071 3.828161 4.788190 5.495890 6.765086 7.155154 6.659710 6.615683 8.111551 7.200820 6.113110 6.113128 7.155209 6.765039 7.228585 7.201034 7.829243 6.615182 4.570450 7.829298 7.228612 6.660079 8.111592 0.000000 1.2846086 0.1214779 0.1121141 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= 327 RedAO= T EigKep= 4.05D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 320 320 320 320 320 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -769.820566082673 -769.820566083 1 7.621710738388e+02 -4.347632102527e+03 1.524273014216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1456248525. IVT= 596907 IEndB= 596907 NGot= 5502926848 MDV= 4064321936 LenX= 4064321936 LenY= 4064214566 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 5502926117 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1456557285. 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 2.39D+03 4.71D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.95D+02 4.52D+00. 120 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 2.08D+00 2.16D-01. 120 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 3.81D-03 7.10D-03. 120 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 4.07D-06 2.06D-04. 73 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 3.59D-09 5.61D-06. 7 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.60D-12 1.31D-07. 2 vectors produced by pass 7 Test12= 1.76D-14 1.00D-09 XBig12= 2.51D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 682 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.570 1.795 855.255 -0.108 0.295 232.667 138.065 3.3511098 .186 -0.152 0.370 318.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3840S 2024-07-11T17:39:16.000 -10.25295 -10.25295 -10.25252 -10.25252 -10.24210 -10.24210 -10.24177 -10.24177 -10.24142 -10.24142 -10.23255 -10.23255 -10.23022 -10.23022 -1.00479 -1.00476 -0.90632 -0.88971 -0.83395 -0.80063 -0.79896 -0.79290 -0.76348 -0.76230 -0.74876 -0.71264 -0.67035 -0.65294 -0.64402 -0.62382 -0.60802 -0.57364 -0.56507 -0.54099 -0.53485 -0.51876 -0.50746 -0.50745 -0.50269 -0.48753 -0.48588 -0.47086 -0.46634 -0.46235 -0.45630 -0.44613 -0.44611 -0.43896 -0.43668 -0.42710 -0.42429 -0.41874 -0.41847 -0.41011 -0.40947 -0.37668 -0.37430 -0.36465 -0.33432 -0.30084 -0.30084 -0.27554 -0.23160 -0.13769 -0.04305 -0.04154 -0.03749 0.01974 0.05576 0.06073 0.07073 0.07417 0.07499 0.08734 0.09468 0.09873 0.10514 0.11906 0.11962 0.12599 0.13070 0.13130 0.13566 0.14209 0.14367 0.14369 0.14487 0.14692 0.14708 0.16372 0.16777 0.18265 0.19881 0.21228 0.21378 0.21782 0.22020 0.25127 0.27395 0.27960 0.28171 0.29471 0.29744 0.33498 0.34129 0.36092 0.37573 0.41983 0.43896 0.45548 0.45591 0.46548 0.47077 0.47212 0.48406 0.49225 0.49377 0.49553 0.49921 0.51716 0.52228 0.52483 0.52899 0.53171 0.53359 0.54755 0.55277 0.55662 0.55871 0.55909 0.56632 0.57405 0.58887 0.59819 0.59964 0.61681 0.63726 0.64916 0.65486 0.66155 0.66263 0.67502 0.70013 0.70067 0.70370 0.73689 0.74888 0.76366 0.76446 0.76630 0.78081 0.79010 0.79373 0.79606 0.80104 0.80244 0.82427 0.82495 0.83752 0.83803 0.84020 0.85286 0.85639 0.86148 0.88253 0.88656 0.89340 0.90084 0.91104 0.91715 0.91761 0.92078 0.92733 0.93597 0.94249 0.94360 0.96341 0.96729 0.97313 0.97947 1.00562 1.02687 1.03935 1.05657 1.06228 1.08880 1.09099 1.13793 1.14252 1.14549 1.14992 1.17137 1.19438 1.20602 1.22770 1.26173 1.29742 1.29888 1.32439 1.32710 1.33922 1.34252 1.35120 1.36129 1.38458 1.39372 1.40845 1.41866 1.42150 1.42809 1.44312 1.45546 1.46349 1.47074 1.47531 1.53192 1.57016 1.57700 1.57783 1.62839 1.70618 1.71108 1.74286 1.74749 1.79834 1.79971 1.80913 1.82447 1.82676 1.83492 1.85126 1.85356 1.86402 1.86971 1.89720 1.91291 1.91838 1.92522 1.93162 1.95079 1.96213 1.96397 1.97087 1.98647 2.01120 2.01381 2.03761 2.06595 2.06853 2.07086 2.08002 2.10623 2.11522 2.11594 2.12123 2.12185 2.15979 2.16401 2.17106 2.17853 2.18925 2.19274 2.26054 2.26551 2.27953 2.28205 2.28884 2.29161 2.29607 2.29684 2.32991 2.33561 2.35502 2.38742 2.46222 2.47897 2.50128 2.50591 2.50614 2.51204 2.51983 2.55233 2.55302 2.59811 2.61264 2.63361 2.64402 2.65338 2.67358 2.75654 2.77162 2.80006 2.80458 2.84728 2.87344 2.88220 2.90845 2.95694 3.09003 3.16311 3.22395 3.36612 3.37411 3.98377 3.98495 4.03139 4.04725 4.07762 4.07883 4.08729 4.12265 4.18031 4.23868 4.23934 4.28237 4.29168 4.29359 4.31752 4.39036 4.48194 4.66459 4.74756 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 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 -0.261224 0.176619 -0.180325 -0.177231 -0.189125 0.170642 -0.189469 0.171470 0.392300 0.170484 0.170765 0.176616 -0.177230 -0.180333 -0.189469 0.171466 -0.189121 0.170644 0.392300 0.170480 -0.333116 -0.333113 0.191667 0.191404 0.191999 0.190941 -0.458587 -0.458585 -0.333113 -0.333114 0.191028 0.190942 0.191580 0.191400 0.170766 0.191578 0.191029 0.191663 0.192002 0.181370 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 13 14 15 17 19 21 22 27 28 29 30 C C C C C C C C C C C C C C C N N C C -0.079854 0.176619 -0.009683 -0.005761 -0.018641 -0.018704 0.392300 0.176616 -0.005764 -0.009689 -0.018703 -0.018641 0.392300 0.241532 0.240858 -0.458587 -0.458585 0.240859 0.241530 1.00000 -4.91244108e-02 3.47103673e-03 -6.08393404e-01 1.03570368e+02 1.79529244e+00 8.55254657e+02 -1.07582610e-01 2.95153954e-01 2.32666712e+02 -16.4235 -0.0010 -0.0008 -0.0004 5.3006 6.4309 32.4533 33.6506 53.7871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2963 33.6180 53.7416 76.8438 82.6994 117.6353 122.5052 135.9071 143.2351 185.1158 198.2451 204.1825 206.3180 236.3004 283.4087 284.9616 323.2131 341.6946 390.6637 396.9358 438.6221 455.3015 464.3597 493.0107 496.6587 530.9188 534.5084 544.5147 592.0118 636.3800 640.2263 732.7172 734.8538 742.8255 756.4104 804.2418 808.6200 826.1791 841.6316 851.2404 891.3713 948.3947 959.1276 959.9217 977.6605 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