Gaussian 16 GINC-EXP-2-51 NSOISAENG cycloadditions opt ES64L-G16RevC.01 12-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 75 148 148 773 (6D, 7F) 6-31G(d,p) 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 219 C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] C1[X(C30H36NNaO6Si)] RM062X 6-31G(d,p) FOpt #p opt=gdiis freq m062x/6-31g(d,p) scrf=(smd,solvent=thf)em=gd3 scf=(maxconventionalcyc=128,xqc) Temperature=195.15 521.3993699999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;75;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:75nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0686,-.4407,-1.2547;-.5985,-.6422,-1.2193;-.0436,-1.7993,-1.6359;-.8598,-2.6749,-2.454;-2.0838,-2.2608,-2.7924;-.4465,-3.5986,-2.8213;-2.7452,-2.7838,-3.4662;-2.6483,-1.0913,-2.3723;1.1902,-2.046,-1.2661;.1628,.1465,-.4082;-2.524,1.025,-1.2537;-1.7213,1.6494,-.8479;-2.7459,1.3306,-2.2778;-3.8988,-.0283,.3193;-4.5612,2.2651,-.3024;-4.0781,3.3796,-1.2303;-4.1555,3.0891,-2.2746;-4.7064,4.2541,-1.0797;-3.0513,3.6609,-1.0135;-4.5017,2.7542,1.1487;-5.1219,3.6378,1.2725;-4.8618,1.9772,1.816;-3.4774,3.0004,1.4199;-5.9932,1.8759,-.6809;-6.0239,1.5033,-1.7024;-6.3546,1.0983,-.015;-6.6479,2.7396,-.6021;-3.7043,1.0752,-.4221;-4.8126,-.2552,1.082;-2.7418,-.993,.0644;-3.0754,-2.0214,-.0858;-1.7533,-.9542,1.1813;-.9763,-1.8704,1.4145;-1.7988,.1715,1.8516;-.859,.388,2.8952;-1.3393,1.0587,3.604;-.5997,-.5562,3.3739;.0331,.8604,2.4765;1.8321,-.0449,-.4563;2.6449,.4972,-2.1284;4.0992,.8974,-1.8794;4.5603,1.2422,-2.8049;4.1568,1.7006,-1.1498;4.6753,.0564,-1.5032;2.6176,-.5605,-3.2294;3.1254,-.1862,-4.1193;3.108,-1.4741,-2.9097;1.5949,-.8093,-3.4993;1.8899,1.727,-2.6421;.846,1.4835,-2.8314;1.9289,2.5363,-1.9166;2.3319,2.0806,-3.5739;2.1224,1.5096,.6503;1.204,2.5475,.776;3.3214,1.6427,1.3441;1.4592,3.6619,1.557;.2651,2.4781,.2462;3.5937,2.7517,2.1251;4.0578,.8554,1.2676;2.6601,3.7684,2.2359;.7234,4.4511,1.6325;4.5371,2.8262,2.6481;2.8682,4.6374,2.8437;2.7418,-1.3007,.6744;2.4398,-1.3745,2.0309;3.6763,-2.2012,.1779;3.0305,-2.3175,2.8559;1.781,-.6354,2.4645;4.2861,-3.1372,.9943;3.9443,-2.1543,-.8647;3.9569,-3.2071,2.3375;2.7995,-2.3335,3.913;5.0309,-3.8066,.5869;4.4384,-3.9304,2.9808;.6721,-2.5301,.5619; g16 Output=2.log nprocshared=8 mem=16GB #p opt=gdiis freq m062x/6-31g(d,p) scrf=(smd,solvent=thf) em=gd3 scf=( 1/18=20,19=11,26=3,38=1,112=195150/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55,124=31/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=20,85=128/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=20,85=128/2,8 7//1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 cycloadditions opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 23 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 22.9897697 0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 -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 -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 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/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 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 1 1 1 1 2 2 3 3 3 4 4 5 5 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 33 34 35 35 35 39 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 64 65 65 65 66 66 67 67 69 69 71 2 8 11 30 3 10 4 9 75 5 6 7 8 75 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 75 35 36 37 38 40 53 64 75 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 75 67 68 75 69 70 71 72 71 73 74 1.4843 1.4171 1.5348 1.5806 1.3493 1.3636 1.4498 1.3115 2.4242 1.3358 1.0766 1.0793 1.3648 1.9608 1.6809 1.0949 1.0915 1.4447 1.3436 1.2117 1.5279 1.5285 1.5325 1.5315 1.4713 1.0868 1.0873 1.0865 1.0866 1.0857 1.0878 1.0878 1.0856 1.0867 1.0915 1.4919 1.2238 1.311 1.9696 1.421 1.0877 1.0899 1.0928 1.9365 1.9301 1.9192 2.9255 1.5288 1.527 1.5319 1.0899 1.0866 1.0866 1.0908 1.0852 1.0865 1.0885 1.0876 1.0902 1.3916 1.3917 1.3845 1.0803 1.3835 1.0808 1.3836 1.0817 1.3848 1.0812 1.0807 1.3917 1.3895 2.4099 1.3852 1.0809 2.5726 1.3837 1.0775 1.3851 1.0822 1.3847 1.0812 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 2 2 2 8 8 11 1 1 3 2 2 2 4 4 3 3 5 4 4 7 1 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 32 34 34 34 36 36 37 10 10 10 10 40 40 40 53 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 66 64 64 67 67 68 64 64 69 65 65 71 66 66 71 67 67 69 3 3 3 3 9 9 9 9 33 33 33 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 33 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 64 65 65 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 75 75 75 75 75 75 75 75 75 75 75 75 8 11 30 11 30 30 3 10 10 4 9 75 9 75 5 6 6 7 8 8 5 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 14 31 32 31 32 32 33 34 34 75 35 36 37 38 37 38 38 40 53 64 75 53 64 75 64 75 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 75 67 68 68 75 75 69 70 70 71 72 72 71 73 73 69 74 74 33 39 64 65 33 39 64 65 39 64 65 65 111.2014 115.0544 110.7603 108.5169 108.876 101.9352 121.0877 119.255 116.7479 117.4286 117.4615 95.7376 125.1096 119.7195 118.1411 119.6398 122.0954 124.714 124.5128 110.7289 117.8387 118.1366 109.1058 109.0946 106.0194 109.6983 111.4523 111.3635 127.61 108.4758 123.9103 109.2623 109.3194 110.869 110.5747 108.2113 108.5973 111.4667 108.6447 111.4921 107.8727 109.1614 108.0758 110.1938 109.9221 110.1687 108.8283 108.9614 108.7309 110.2123 109.9812 110.0855 108.7393 108.8645 108.9232 114.0389 123.4191 122.3495 103.952 110.1565 109.4829 112.7261 111.1222 109.2729 122.9429 112.4685 124.5741 134.3979 118.9052 106.2869 110.3628 108.9267 110.6776 110.0904 110.4023 114.1857 92.3654 121.8941 72.1189 101.9171 119.5309 134.8055 96.7712 122.9735 109.3862 114.913 107.9049 108.4061 108.2573 107.784 110.3028 110.688 110.9835 108.2913 108.3321 108.1525 110.0202 111.2586 110.7639 108.5928 108.3078 107.8049 110.5703 110.8503 110.3125 108.4767 108.2287 108.3206 123.5858 119.5031 116.889 121.975 118.7774 119.2476 121.8502 118.8219 119.3279 119.9201 120.0783 120.0007 120.0659 120.0042 119.9297 119.299 120.333 120.3677 120.406 122.1642 117.3784 103.3142 121.6071 119.1443 119.1119 109.101 96.7411 121.5977 119.0018 119.3899 119.9739 120.0511 119.9267 120.1173 120.0083 119.8691 119.3132 120.3261 120.3388 92.5449 62.9635 98.1687 125.8146 122.8235 50.2835 71.9783 103.8806 101.4204 121.8524 100.2231 62.9156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 8 8 11 11 30 30 2 11 30 2 2 2 8 8 8 30 30 30 2 2 2 8 8 8 11 11 11 1 1 1 10 10 10 1 3 2 2 9 9 75 75 2 2 2 2 4 4 4 4 3 3 6 6 4 7 2 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 34 30 33 32 32 32 32 32 32 32 32 10 10 10 53 53 53 64 64 64 75 75 75 10 10 40 40 64 64 75 75 10 10 40 40 53 53 10 10 10 10 40 40 40 40 53 53 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 75 75 66 66 66 64 64 68 68 75 75 67 67 67 67 68 68 68 68 64 64 70 70 65 65 72 72 66 66 73 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 32 32 33 33 33 33 33 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 65 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 2 2 2 2 2 2 8 8 8 11 11 11 11 11 11 11 11 11 30 30 30 30 30 30 30 30 30 3 3 3 3 3 3 10 10 4 4 4 4 4 4 75 75 75 75 75 75 75 75 5 5 5 5 8 8 39 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 33 33 34 34 75 75 75 75 75 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 64 64 64 64 64 64 75 75 75 75 75 75 75 75 75 75 75 75 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 66 66 75 75 75 67 67 67 67 67 67 75 75 75 75 75 75 75 75 69 69 69 69 71 71 71 71 71 71 71 71 3 10 3 10 3 10 5 5 5 12 13 28 12 13 28 12 13 28 14 31 32 14 31 32 14 31 32 4 9 75 4 9 75 39 39 5 6 5 6 5 6 33 39 64 65 33 39 64 65 7 8 7 8 1 1 40 53 64 75 14 15 14 15 14 15 11 15 11 15 1 31 32 1 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 75 75 35 35 3 9 39 64 65 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 3 9 33 65 3 9 33 65 3 9 33 65 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 69 70 3 9 33 71 72 71 72 71 72 3 9 33 39 3 9 33 39 71 73 71 73 69 74 69 74 67 74 67 74 -34.7782 165.1516 -158.651 41.2788 86.4297 -73.6405 33.5033 161.0161 -88.8018 -21.553 98.2751 -141.6945 -146.8328 -27.0047 93.0257 98.3631 -141.8088 -21.7784 145.3253 -93.6617 26.525 -92.1035 28.9096 149.0962 22.436 143.4491 -96.3642 16.9872 -162.8196 -110.8558 177.5346 -2.2722 49.6916 -176.5028 22.5773 2.8158 178.8588 -177.3938 -1.3508 118.0266 -65.9304 39.2712 -62.2562 -83.4157 -65.2746 -86.9168 171.5557 150.3963 168.5373 174.2941 -3.0586 -1.646 -178.9988 -16.9751 165.3514 67.2878 171.4762 -89.0443 -64.5347 13.5318 -171.4112 -105.0692 69.9879 132.0712 -52.8717 -178.8683 6.0152 1.8351 -173.2814 -15.8264 -135.1016 101.8444 164.845 45.5698 -77.4842 -176.9715 -58.2386 60.7597 -55.8407 62.8921 -178.1095 63.8505 -177.4167 -58.4183 58.9265 178.8646 -61.3337 -61.4385 58.4996 178.3013 179.7388 -60.3232 59.4785 61.267 -178.856 -58.8314 -178.4022 -58.5253 61.4993 -59.814 60.063 -179.9124 3.4235 178.0789 -116.3848 58.2706 123.546 -61.7986 -87.7483 90.9213 157.9938 -23.3366 32.9768 -148.3535 74.6462 -103.8607 -176.2104 2.4337 -30.1883 -17.0681 32.7326 71.0598 96.9116 -152.0904 -32.0351 89.322 154.1276 -83.6973 36.5656 56.0205 178.1956 -61.5416 -48.9337 73.2414 -166.4958 -117.4952 4.68 124.9428 -23.0778 158.6867 92.2498 -85.9857 -145.586 36.1785 -93.2308 88.5337 -46.4198 130.9048 158.4699 -24.2054 50.6362 -132.0391 58.6447 95.082 -28.3613 -124.1043 -47.9922 -11.5549 -134.9981 129.2589 139.5765 176.0138 52.5705 -43.1725 -177.8114 -57.9822 62.1176 56.1921 176.0212 -63.8789 -60.4708 59.3583 179.4582 -177.9707 -57.5807 62.3136 -55.2677 65.1223 -174.9834 61.6998 -177.9102 -58.0159 -61.6532 58.6885 178.665 -179.9412 -59.5996 60.377 62.9946 -176.6638 -56.6872 -178.5571 1.4071 -0.279 179.6853 178.4112 -1.572 0.0593 -179.9239 0.3079 179.9737 -179.6563 0.0096 0.1309 -179.7397 -179.886 0.2434 -0.1067 179.7185 -179.7729 0.0524 -0.1068 -179.932 179.7639 -0.0613 176.6095 -7.6801 -0.8401 174.8703 -177.3864 3.8102 0.0152 -178.7882 -85.8692 95.3274 -92.2142 -72.4115 169.6226 0.705 178.1764 -175.0068 2.4647 75.419 -107.1095 -152.4796 -125.4567 106.8139 -155.4993 83.5074 110.5303 -17.1991 80.4877 0.9452 -178.2171 179.7441 0.5818 0.273 178.5754 -177.2016 1.1008 -1.0808 -179.3829 178.0827 -0.2194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 773 A 773 A 1392 773 5415.0777188040 75 1.00e+00 60 T IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 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. One-electron integral symmetry used in STVInt NBasis= 773 RedAO= T EigKep= 4.21D-04 NBF= 773 NBsUse= 773 1.00D-06 EigRej= -1.00D+00 NBFU= 773 Berny optimization. local minimum Step number 84 out of a maximum of 450 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00121 0.00259 0.00299 0.00324 0.00361 0.00365 0.00402 0.00420 0.00445 0.00547 0.00653 0.00769 0.00825 0.00918 0.01065 0.01107 0.01286 0.01330 0.01482 0.01607 0.01723 0.02018 0.02129 0.02183 0.02241 0.02274 0.02287 0.02289 0.02293 0.02297 0.02300 0.02301 0.02304 0.02315 0.02330 0.02365 0.02415 0.02470 0.02555 0.02704 0.02753 0.02770 0.02914 0.03201 0.03371 0.03823 0.04052 0.04175 0.04310 0.04526 0.04793 0.05034 0.05079 0.05225 0.05326 0.05367 0.05409 0.05434 0.05516 0.05618 0.05634 0.05646 0.05683 0.05722 0.05751 0.05760 0.05803 0.05922 0.05935 0.05960 0.06089 0.06194 0.06411 0.06681 0.06922 0.07368 0.07816 0.08597 0.09101 0.09414 0.10009 0.10373 0.10586 0.10794 0.10916 0.11862 0.12805 0.13567 0.14431 0.14935 0.15474 0.15778 0.15838 0.15890 0.15922 0.15937 0.15940 0.15969 0.15978 0.15993 0.16000 0.16001 0.16006 0.16008 0.16013 0.16018 0.16022 0.16030 0.16040 0.16043 0.16061 0.16076 0.16079 0.16095 0.16111 0.16156 0.16193 0.16221 0.16278 0.16294 0.16381 0.16531 0.16744 0.17005 0.17102 0.17956 0.18077 0.18617 0.19641 0.20008 0.20471 0.21138 0.21619 0.21996 0.22022 0.22293 0.22892 0.23754 0.24460 0.25198 0.25767 0.26560 0.28282 0.28731 0.29059 0.29348 0.29468 0.29602 0.29827 0.30203 0.30619 0.30888 0.32098 0.34369 0.34638 0.34646 0.34753 0.34794 0.34834 0.34843 0.34884 0.35020 0.35068 0.35074 0.35103 0.35130 0.35147 0.35169 0.35220 0.35231 0.35252 0.35288 0.35341 0.35420 0.35482 0.35628 0.35730 0.35753 0.35849 0.35858 0.35863 0.35898 0.35916 0.36044 0.36076 0.36148 0.36232 0.36429 0.36510 0.36957 0.37050 0.37225 0.38790 0.39828 0.40353 0.41189 0.41774 0.43021 0.43253 0.43467 0.43720 0.44797 0.46845 0.47379 0.47731 0.47911 0.48176 0.48333 0.48473 0.48710 0.51257 0.52071 0.54090 0.56445 0.60182 0.64151 0.90032 0.99250 1 2 0.00013212 0.00000001 0.00000043 0.00000043 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 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 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3.06651 -0.07310 0.00528 -3.13433 -3.05854 0.03257 0.00244 3.09354 -1.83671 1.25440 -1.51142 -1.01638 -3.09856 -0.00685 3.13731 3.13278 -0.00624 0.82873 -2.31030 -2.48392 -1.92856 2.03880 -2.81236 1.48020 2.03557 -0.28026 1.15176 -0.00861 3.13711 -3.10001 0.04571 0.00058 -3.13993 3.13960 -0.00091 0.00703 -3.13564 -3.13871 0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000956 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.490347e-10 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 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 1 1 1 1 2 2 3 3 3 4 4 5 5 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 33 34 35 35 35 39 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 64 65 65 65 66 66 67 67 69 69 71 2 8 11 30 3 10 4 9 75 5 6 7 8 75 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 75 35 36 37 38 40 53 64 75 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 75 67 68 75 69 70 71 72 71 73 74 1.4953 1.4314 1.5375 1.5824 1.3732 1.4079 1.4798 1.2933 2.6405 1.3354 1.0837 1.0851 1.3609 2.1946 1.6887 1.0921 1.0941 1.4583 1.3584 1.2219 1.5249 1.531 1.5326 1.531 1.4831 1.0932 1.0933 1.0955 1.0942 1.0895 1.0954 1.095 1.0926 1.0945 1.0916 1.5049 1.2205 1.3268 2.2667 1.432 1.0886 1.0912 1.0954 1.8961 1.8856 1.8945 3.3075 1.5377 1.5371 1.5376 1.0979 1.0942 1.0971 1.0983 1.0953 1.0945 1.0948 1.0976 1.0982 1.4035 1.4067 1.3959 1.0872 1.3924 1.0878 1.392 1.0865 1.394 1.0857 1.0857 1.4058 1.4108 2.912 1.3947 1.0867 3.6779 1.395 1.0868 1.3925 1.0858 1.3945 1.086 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 2 2 2 8 8 11 1 1 3 2 2 2 4 4 3 3 5 4 4 7 1 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 32 34 34 34 36 36 37 10 10 10 10 40 40 40 53 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 66 64 64 67 67 68 64 64 69 65 65 71 66 66 71 67 67 69 3 3 3 3 9 9 9 9 33 33 33 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 33 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 64 65 65 65 65 65 66 66 66 67 67 67 69 69 69 71 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113.9026 122.4595 123.0821 103.7314 109.3579 111.7685 112.057 112.3772 107.5591 123.3794 113.5794 123.0157 121.3378 116.3004 105.8112 110.5159 109.9324 110.6409 109.7579 110.1002 113.063 105.2794 104.4664 43.8767 111.6366 114.548 124.2777 107.1302 122.8053 109.4914 111.8845 109.1694 108.2798 108.488 109.4639 109.0857 112.031 112.2745 107.4956 107.3404 108.3978 109.1669 110.9192 112.9503 107.1923 108.528 107.8949 111.2925 112.0665 109.3874 108.6553 107.8575 107.4193 121.8149 120.6755 117.4889 121.2962 119.9317 118.7637 121.4559 120.0014 118.5361 120.116 119.8135 120.0701 119.9932 119.8781 120.1282 119.6396 120.211 120.1473 121.0467 121.3558 117.4328 70.5807 121.4531 119.8591 118.6878 103.6591 117.2036 121.2084 119.6614 119.0681 120.0925 119.7981 120.1093 120.1474 119.6783 120.1739 119.6633 120.2 120.1366 84.386 73.3723 100.2166 119.681 110.8449 79.7505 92.4708 112.9413 103.453 128.4878 119.1113 48.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 8 8 11 11 30 30 2 11 30 2 2 2 8 8 8 30 30 30 2 2 2 8 8 8 11 11 11 1 1 1 10 10 10 1 3 2 2 9 9 75 75 2 2 2 2 4 4 4 4 3 3 6 6 4 7 2 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 34 30 33 32 32 32 32 32 32 32 32 10 10 10 53 53 53 64 64 64 75 75 75 10 10 40 40 64 64 75 75 10 10 40 40 53 53 10 10 10 10 40 40 40 40 53 53 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 75 75 66 66 66 64 64 68 68 75 75 67 67 67 67 68 68 68 68 64 64 70 70 65 65 72 72 66 66 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 32 32 33 33 33 33 33 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 65 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 2 2 2 2 2 2 8 8 8 11 11 11 11 11 11 11 11 11 30 30 30 30 30 30 30 30 30 3 3 3 3 3 3 10 10 4 4 4 4 4 4 75 75 75 75 75 75 75 75 5 5 5 5 8 8 39 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 33 33 34 34 75 75 75 75 75 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 64 64 64 64 64 64 75 75 75 75 75 75 75 75 75 75 75 75 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 66 66 75 75 75 67 67 67 67 67 67 75 75 75 75 75 75 75 75 69 69 69 69 71 71 71 71 71 71 71 3 10 3 10 3 10 5 5 5 12 13 28 12 13 28 12 13 28 14 31 32 14 31 32 14 31 32 4 9 75 4 9 75 39 39 5 6 5 6 5 6 33 39 64 65 33 39 64 65 7 8 7 8 1 1 40 53 64 75 14 15 14 15 14 15 11 15 11 15 1 31 32 1 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 75 75 35 35 3 9 39 64 65 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 3 9 33 65 3 9 33 65 3 9 33 65 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 69 70 3 9 33 71 72 71 72 71 72 3 9 33 39 3 9 33 39 71 73 71 73 69 74 69 74 67 74 67 -36.4474 170.8765 -155.8992 51.4248 84.9503 -67.7257 36.6961 161.8937 -89.1258 -19.9516 99.1042 -141.3174 -143.0977 -24.0418 95.5366 105.3589 -135.5853 -16.0069 147.4073 -92.8839 26.1035 -88.4625 31.2463 150.2337 21.803 141.5118 -99.5008 17.2603 -162.323 -123.5249 167.8886 -11.6947 27.1033 -123.07 84.0937 2.2046 -179.8779 -178.1898 -0.2723 110.5729 -71.5096 62.9717 -42.8906 -65.1772 -57.4695 -56.7642 -162.6266 175.0869 -177.2054 176.1669 -0.7794 -1.7154 -178.6617 -20.4089 162.2872 8.7216 130.8452 -116.4605 -107.4053 3.665 -168.0239 -117.657 70.6541 120.9669 -50.722 -169.9175 1.7127 11.2054 -177.1645 -20.6875 -138.5385 100.2071 160.4009 42.5498 -78.7045 -177.4042 -58.342 60.3318 -55.9573 63.1048 -178.2214 63.5173 -177.4206 -58.7468 56.7224 177.3183 -62.0477 -64.2249 56.371 177.005 175.6105 -63.7936 56.8404 60.0972 -179.6986 -59.6011 179.8733 -59.9224 60.175 -59.5828 60.6214 -179.2811 -18.1255 170.949 -136.3923 52.6821 102.1573 -68.7683 -82.2265 95.9841 161.6172 -20.1721 37.8214 -143.9679 92.833 -85.2112 -172.5782 5.6399 -63.9772 -76.58 7.4109 34.6229 57.0043 -177.2908 -57.4793 64.2574 170.1204 -69.8306 51.4888 51.6295 171.6784 -67.0021 -70.3443 49.7047 171.0241 -141.0212 -20.9722 100.3472 -6.2054 172.095 116.8358 -64.8638 -117.0104 61.29 -50.7307 127.5697 -105.0666 70.1495 130.6971 -54.0868 6.2983 -178.4856 50.943 80.2852 -28.896 -146.062 -37.6329 -8.2907 -117.472 125.362 128.3505 157.6927 48.5115 -68.6545 174.1757 -66.9304 55.3241 51.9451 170.839 -66.9066 -66.7708 52.1231 174.3776 170.1883 -71.9153 49.3563 -69.0563 48.8401 170.1117 49.0391 166.9355 -71.7929 -68.2459 53.6538 172.6727 172.4981 -65.6022 53.4167 54.5327 176.4324 -64.5487 179.2738 0.3432 0.9216 -178.009 -179.4317 -0.3844 -1.0598 177.9876 -0.0882 -179.8599 178.8546 -0.9172 0.362 -179.9001 -178.699 1.039 -0.6423 179.8845 179.1289 -0.3443 0.5073 179.9808 -179.23 0.2435 175.6997 -4.187 0.3022 -179.5846 -175.2426 1.8654 0.1399 177.2479 -105.2338 71.8742 -86.5977 -58.2347 -177.5318 -0.3925 179.7543 179.4955 -0.3578 47.4848 -132.3685 -142.319 -110.499 116.816 -161.1359 84.8093 116.6292 -16.0558 65.9923 -0.4932 179.7431 -177.618 2.6184 0.0333 -179.9049 179.8862 -0.0521 0.4027 -179.659 -179.8348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0090902368 PCM SMD-Coulomb. 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0.1329406 0.0899614 0.0757280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 749 745 746 746 749 MxSgAt= 75 MxSgA2= 75. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 773 RedAO= T EigKep= 4.56D-04 NBF= 773 NBsUse= 773 1.00D-06 EigRej= -1.00D+00 NBFU= 773 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 749 748 748 749 749 MxSgAt= 75 MxSgA2= 75. 1 -7.17517489e-01 -9.48634941e-02 -9.79116107e-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 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 6 6 6 6 6 1 1 8 8 8 6 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 7 8 6 1 6 8 8 6 1 1 1 14 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 11 0.001177886 0.004068394 0.013847170 -0.000336561 -0.005630161 -0.012695890 -0.010474956 0.011943592 -0.011112519 -0.000239565 -0.002000757 0.000274512 -0.006759856 -0.001674753 -0.000789054 -0.000642145 -0.004768967 -0.003306235 -0.001717122 -0.002354868 -0.002191833 0.001768067 -0.000544461 -0.003587175 0.019828826 0.009318479 -0.030617336 -0.015388738 0.004484277 0.005379283 0.007101302 -0.000077936 -0.005745607 0.000565081 0.001484047 -0.000720140 0.001624743 0.000548495 -0.000699601 0.009757484 -0.009943285 -0.006615070 -0.006685790 0.005265885 0.003374719 -0.000564668 -0.005099505 0.002009402 0.000165499 -0.000777270 -0.004736388 -0.002434883 0.002781137 0.001006969 0.004814790 0.001839068 0.000460011 -0.000686888 -0.002472404 -0.003092790 -0.002444369 0.004362042 0.000359484 -0.001097402 -0.001925324 0.003171035 0.004466754 0.001909400 0.001099580 0.003112539 -0.000171598 0.002020543 -0.000240363 -0.000958619 -0.004563797 -0.002218834 -0.002193903 0.001741945 -0.002830462 0.004307854 -0.000117819 -0.000860455 0.003419092 -0.005765536 -0.013958616 -0.003750130 0.012784764 -0.005473789 0.002040417 -0.007625876 0.000260864 -0.000055778 0.000841009 -0.002066270 -0.006223150 0.003878174 -0.023337096 0.010711808 0.015348173 -0.005170807 0.004382241 -0.001008534 0.006505751 -0.000611727 0.004594626 -0.000229702 0.000816396 0.000573719 -0.000045221 -0.000010309 0.001362893 0.000190627 -0.000190121 -0.000369053 0.025442529 0.005129014 -0.001378322 -0.002052967 -0.004062589 0.000272818 -0.004521977 -0.000823723 0.003603923 0.002219442 0.001343943 -0.004404510 0.002907382 0.004205758 0.002304054 0.005742133 -0.004175401 0.001786595 -0.001243100 -0.000184620 0.004208084 0.002462325 0.002402978 -0.003941448 0.002090551 -0.005419266 -0.000245666 -0.004330255 -0.002426424 -0.002345968 -0.001048756 -0.003593073 0.006030881 -0.005745145 0.000488949 -0.001852097 -0.000850005 0.005278129 0.001755071 0.002245693 0.001481744 -0.004073556 0.000063850 -0.009342260 -0.006676382 -0.005470922 0.000196143 -0.003843307 0.003420323 -0.001080843 0.001120241 -0.004146705 0.005690055 0.000845311 -0.005348496 -0.000168483 -0.002021634 0.006977596 0.001798673 0.003902888 0.004998497 -0.002797539 0.001063067 0.001244410 0.004099695 0.003199365 -0.002596087 0.002531849 0.000304751 0.003379196 0.000292744 0.002027665 0.000765102 0.002949884 0.002375903 -0.000278225 0.013251547 -0.006217177 0.001350268 0.008559088 0.005767190 0.003281344 -0.000885938 -0.006135991 -0.000158591 -0.002657722 0.008760502 -0.005088462 0.001972287 0.002530833 0.005601568 -0.004431274 -0.001965436 0.001024406 -0.001732297 -0.007067862 0.001746009 -0.003210262 0.003996576 -0.001792931 -0.000555619 0.002583172 0.002147386 -0.002334286 -0.001698791 0.001046355 -0.002390833 0.001877267 0.009080607 -0.031647629 0.024784230 0.031647629 0.006233610 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -2122.21447894601 -2122.21447977800 -0.000000831988 -2122.21447981680 -0.000000038796 -2122.21447981725 -0.000000000450 -2122.21447981783 -0.000000000579 -2122.21447982 5 2.106309671238e+03 -1.577653860397e+04 6.143667860797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146272213 LenY= 2145673911 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT292709.400S 2025-11-13T00:03:24.000 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 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 C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na 0.189119 0.222939 0.338225 -0.198574 0.112954 0.162718 0.169115 -0.529254 -0.777913 -0.677708 -0.031123 0.167096 0.167937 0.637272 0.112931 -0.367237 0.136587 0.139900 0.133865 -0.345145 0.125278 0.145656 0.119718 -0.349150 0.123672 0.147933 0.124318 -0.491807 -0.565668 -0.293279 0.202036 0.733224 -0.569476 -0.457997 -0.152040 0.172593 0.169749 0.164741 0.963697 -0.178631 -0.352173 0.107531 0.121328 0.115231 -0.317838 0.092641 0.121570 0.111944 -0.348900 0.117046 0.119217 0.108023 -0.116003 -0.164166 -0.163762 -0.140614 0.120660 -0.141102 0.122240 -0.156372 0.133203 0.133934 0.137814 -0.178862 -0.164995 -0.114690 -0.120860 0.137088 -0.134345 0.143455 -0.147660 0.156455 0.151480 0.153148 0.460063 -0.00000 -67.04128 -39.11750 -19.70070 -19.66958 -19.65002 -19.64707 -19.60100 -19.56158 -14.78081 -10.69966 -10.64432 -10.62514 -10.60033 -10.59456 -10.58844 -10.57656 -10.57512 -10.56086 -10.55684 -10.55652 -10.55534 -10.55416 -10.55349 -10.55321 -10.55292 -10.55198 -10.55142 -10.54981 -10.54954 -10.54391 -10.53872 -10.53672 -10.52942 -10.52811 -10.52552 -10.52471 -10.52350 -10.52149 -10.52012 -5.56650 -3.87766 -3.87582 -3.87512 -2.37878 -1.25929 -1.25769 -1.25692 -1.24736 -1.19130 -1.15105 -1.14858 -1.13476 -1.06948 -1.05009 -0.95820 -0.95350 -0.92935 -0.89438 -0.87538 -0.86529 -0.85356 -0.84359 -0.84062 -0.83816 -0.83276 -0.80707 -0.78521 -0.77132 -0.76569 -0.76253 -0.76061 -0.71523 -0.69638 -0.68632 -0.68298 -0.68003 -0.67303 -0.67139 -0.65566 -0.63219 -0.61058 -0.60245 -0.59882 -0.59131 -0.58625 -0.58237 -0.57458 -0.56990 -0.55945 -0.55073 -0.53605 -0.52982 -0.52616 -0.52062 -0.51633 -0.51211 -0.51014 -0.50697 -0.49955 -0.49888 -0.49437 -0.49170 -0.48843 -0.48505 -0.48295 -0.47825 -0.47472 -0.46893 -0.46520 -0.46363 -0.45530 -0.45354 -0.45065 -0.44583 -0.44188 -0.44046 -0.43702 -0.43551 -0.43323 -0.43151 -0.42516 -0.42027 -0.41985 -0.41562 -0.41351 -0.41162 -0.40247 -0.39991 -0.39454 -0.39406 -0.38989 -0.38432 -0.38206 -0.37655 -0.37173 -0.36905 -0.36596 -0.33659 -0.32588 -0.31229 -0.31072 -0.30951 -0.30356 -0.29932 -0.29150 -0.28621 -0.28293 -0.20642 0.00517 0.00690 0.01438 0.02456 0.03153 0.03442 0.04017 0.04301 0.05206 0.07541 0.07783 0.10899 0.11311 0.12128 0.12734 0.13695 0.14336 0.14806 0.15270 0.15855 0.16556 0.16745 0.16915 0.17648 0.18084 0.18387 0.18870 0.19031 0.19480 0.19866 0.19973 0.20401 0.20551 0.20798 0.20888 0.21342 0.21733 0.22064 0.22532 0.22613 0.22858 0.23311 0.23535 0.23590 0.23917 0.24118 0.24641 0.24781 0.25253 0.25407 0.25685 0.25792 0.26058 0.26421 0.26799 0.27066 0.27426 0.27854 0.27890 0.28046 0.28888 0.29168 0.29473 0.29685 0.30110 0.30984 0.31176 0.31252 0.32107 0.32525 0.32786 0.33913 0.34218 0.34582 0.34968 0.35344 0.35533 0.36320 0.36540 0.36756 0.37769 0.38704 0.39011 0.40794 0.41837 0.42637 0.43037 0.44074 0.45139 0.46041 0.46517 0.47426 0.48673 0.48976 0.49815 0.50131 0.51782 0.52449 0.53289 0.53763 0.54228 0.54853 0.55586 0.56442 0.56732 0.57184 0.57261 0.57775 0.58158 0.58603 0.59207 0.59811 0.59977 0.60597 0.61412 0.61625 0.61744 0.62190 0.62513 0.62737 0.63502 0.63760 0.64091 0.64770 0.65237 0.65310 0.65666 0.65934 0.66000 0.66420 0.66791 0.66942 0.67415 0.67698 0.68156 0.68770 0.69283 0.70049 0.70288 0.70378 0.70881 0.71554 0.72112 0.72292 0.72678 0.73415 0.74107 0.74177 0.74557 0.74925 0.75104 0.75670 0.76078 0.76405 0.77468 0.78122 0.78565 0.79085 0.79588 0.80959 0.81870 0.82536 0.82805 0.84096 0.84351 0.85693 0.85961 0.86422 0.87349 0.88029 0.88438 0.88643 0.89055 0.89270 0.89470 0.89729 0.89923 0.90097 0.90281 0.90728 0.91019 0.91296 0.91793 0.92259 0.92889 0.93110 0.93449 0.93669 0.94079 0.94506 0.94704 0.95033 0.95364 0.95561 0.95851 0.96079 0.96633 0.97122 0.97207 0.97488 0.97708 0.98227 0.98581 0.99268 0.99713 1.00045 1.00323 1.00836 1.01119 1.01304 1.01746 1.02223 1.02971 1.03169 1.03346 1.03967 1.04240 1.04533 1.05362 1.06157 1.06836 1.07406 1.07639 1.08504 1.09179 1.09853 1.09975 1.10587 1.11614 1.12029 1.12795 1.13254 1.14301 1.14764 1.15300 1.15558 1.16265 1.16704 1.17088 1.17467 1.18749 1.19672 1.19747 1.20350 1.21084 1.21733 1.22333 1.22778 1.23763 1.24781 1.25257 1.26258 1.27537 1.28309 1.29140 1.30229 1.30475 1.30654 1.31705 1.32054 1.32847 1.33213 1.33960 1.34813 1.35938 1.36337 1.37736 1.38591 1.39548 1.40721 1.41390 1.41714 1.42916 1.43189 1.43667 1.43796 1.44446 1.45155 1.46413 1.47001 1.47257 1.47438 1.47945 1.48243 1.48942 1.49394 1.49947 1.50916 1.51360 1.51847 1.52255 1.53224 1.53689 1.54738 1.55491 1.56707 1.56934 1.57457 1.57700 1.58457 1.60077 1.60743 1.62910 1.62987 1.63582 1.65179 1.66555 1.67162 1.68260 1.70101 1.71168 1.71610 1.74236 1.75402 1.76609 1.77124 1.78648 1.79377 1.79802 1.81034 1.81321 1.82122 1.82568 1.83289 1.83664 1.84085 1.85285 1.85472 1.86064 1.86162 1.86753 1.87656 1.88053 1.88110 1.89274 1.89676 1.90774 1.91266 1.91649 1.91975 1.92372 1.92771 1.92867 1.93900 1.94431 1.94981 1.95594 1.95938 1.96229 1.96691 1.97004 1.97890 1.97974 1.98434 1.99106 1.99615 1.99753 2.00259 2.00559 2.00898 2.01533 2.01797 2.02284 2.02614 2.03346 2.03661 2.03911 2.04477 2.04847 2.05052 2.05452 2.05780 2.06532 2.06690 2.07599 2.07688 2.08079 2.08707 2.08850 2.09441 2.09922 2.10410 2.10761 2.10991 2.11150 2.11759 2.12397 2.12844 2.13107 2.13449 2.14022 2.14484 2.14751 2.15200 2.15409 2.16154 2.16498 2.16756 2.17024 2.17341 2.17842 2.18449 2.18808 2.19207 2.19416 2.19823 2.20130 2.20601 2.21095 2.21276 2.22047 2.22599 2.24042 2.24616 2.25094 2.25587 2.27604 2.27683 2.28957 2.30595 2.31753 2.32225 2.32783 2.33134 2.33611 2.34171 2.34175 2.34835 2.36996 2.37728 2.38393 2.39094 2.39543 2.40153 2.40672 2.41029 2.41590 2.41759 2.41940 2.42016 2.42698 2.43222 2.44644 2.44967 2.45380 2.45755 2.46768 2.47511 2.47999 2.48496 2.49874 2.50139 2.50622 2.51095 2.51646 2.52944 2.53757 2.54087 2.54351 2.54962 2.55575 2.56162 2.56577 2.56698 2.57780 2.57899 2.57990 2.58844 2.59719 2.59991 2.61267 2.61813 2.62371 2.62987 2.63194 2.64206 2.64935 2.65759 2.66108 2.66553 2.67109 2.67249 2.67420 2.67728 2.68076 2.68500 2.68879 2.69332 2.70421 2.70914 2.71572 2.72770 2.73696 2.74061 2.74352 2.74578 2.75733 2.75916 2.76146 2.76306 2.76799 2.76903 2.78243 2.78660 2.79467 2.79807 2.80728 2.81166 2.82169 2.83022 2.84802 2.85476 2.85816 2.86295 2.87792 2.88893 2.89432 2.89539 2.89873 2.90567 2.91347 2.92332 2.93549 2.95001 2.96189 2.96633 2.96874 2.97697 2.97965 2.98717 2.98931 2.99417 3.01687 3.03731 3.05081 3.06394 3.07210 3.07444 3.08842 3.13350 3.13516 3.16778 3.17459 3.18323 3.19297 3.20056 3.21110 3.21659 3.23144 3.24049 3.24173 3.24315 3.24666 3.24906 3.25491 3.26114 3.26250 3.27002 3.27818 3.28682 3.31025 3.33444 3.33752 3.34458 3.37094 3.41947 3.42361 3.42604 3.43173 3.43416 3.43865 3.44166 3.44274 3.44392 3.44678 3.45516 3.46196 3.46670 3.50353 3.51671 3.52152 3.52632 3.52860 3.53758 3.56215 3.70131 3.86752 3.87316 4.14277 4.15482 4.17159 4.19114 4.19987 4.23306 4.23608 4.24272 4.31449 4.33021 4.35227 4.37503 4.40428 4.44093 4.45587 4.47005 4.48346 4.49841 4.50900 4.52686 4.54565 4.55735 4.58223 4.59490 4.60018 4.63027 4.65315 4.68342 4.70503 4.74951 4.76114 4.79986 4.83543 4.84697 4.89537 4.99509 5.03882 1-A. 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 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 C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na 0.188594 0.147655 0.406295 -0.211858 0.113092 0.143429 0.162756 -0.532599 -0.728614 -0.710112 -0.011780 0.130730 0.161042 0.626293 0.119134 -0.357218 0.133023 0.136856 0.120437 -0.350006 0.123643 0.151227 0.116176 -0.342222 0.124386 0.141040 0.125967 -0.501141 -0.567392 -0.272877 0.195657 0.718067 -0.537084 -0.471685 -0.150783 0.170427 0.175992 0.160667 0.859452 -0.182348 -0.365863 0.119530 0.125245 0.131779 -0.368565 0.111281 0.120409 0.155930 -0.356409 0.124479 0.121671 0.116734 -0.124833 -0.138594 -0.160072 -0.137344 0.115336 -0.138527 0.141738 -0.147126 0.148828 0.149951 0.151722 -0.150638 -0.148777 -0.184805 -0.133731 0.139931 -0.129272 0.176005 -0.140829 0.153958 0.162278 0.157035 0.477228 -0.00000 -1.90914399e+00 2.40023563e+00 -8.85378968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8526 6.1008 -2.2504 8.1137 -233.2698 -229.6472 -228.5336 2.2775 26.1722 -0.0626 -2.7863 0.8363 1.9500 2.2775 26.1722 -0.0626 -142.3992 34.5715 -66.2240 30.7114 19.9324 -5.3103 -47.4120 -1.3573 -27.2903 -30.7508 -11261.2523 -6007.7649 -3757.1340 326.6471 646.7477 -183.9219 -35.2647 111.9833 -10.6360 -2859.5625 -2536.0968 -1764.0305 20.4023 59.9285 34.9984 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0.000001979 -0.000001289 -0.000002008 0.000002435 -0.000002010 0.000000521 0.000002370 -0.000002378 -0.000001432 0.000003081 0.000003544 0.000007144 0.000001905 0.000000091 -0.000000059 -0.000003076 0.000001590 -0.000000593 -0.000003103 0.000001254 -0.000001943 -0.000002406 0.000000836 0.000000531 -0.000000673 0.000001068 0.000001778 -0.000003358 0.000001602 0.000002163 -0.000001680 0.000001944 0.000002371 -0.000002170 0.000001141 -0.000000278 -0.000001659 0.000002817 0.000002088 -0.000003414 0.000002447 0.000000861 -0.000003260 -0.000002130 0.000001623 0.000001240 521.3993699999997 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Gaussian 16 GINC-EXP-2-51 NSOISAENG cycloadditions opt ES64L-G16RevC.01 219 C1[X(C30H36NNaO6Si)] RM062X 6-31G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d,p) 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 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 0 521.3993699999997 AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;75;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:75nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.62,-1.595,.4314;.132,-1.697,.5377;-.4896,-2.921,.571;.3979,-4.0597,.8957;1.6888,-3.861,1.1743;-.0261,-5.0562,.9372;2.3843,-4.6365,1.4781;2.2761,-2.6334,1.1663;-1.7454,-3.1229,.3373;-.5302,-.5776,-.0015;2.2207,-.2867,.9712;1.4686,.5031,1.0282;2.5995,-.4784,1.9796;3.4116,-.7671,-1.0107;4.2924,1.1235,.3654;3.747,2.0148,1.4843;3.6043,1.4675,2.4199;4.4669,2.8157,1.6731;2.7959,2.4755,1.1957;4.5165,1.9959,-.8746;5.1902,2.8196,-.6198;4.9503,1.4216,-1.6926;3.5639,2.4207,-1.2092;5.5976,.4579,.81;5.4272,-.1608,1.6972;5.9905,-.1742,.0101;6.3452,1.218,1.0578;3.298,.068,.0546;4.3206,-.8022,-1.8266;2.1783,-1.6632,-1.0477;2.4298,-2.6969,-1.2922;1.1594,-1.1943,-2.051;.2672,-1.9054,-2.4844;1.2991,.0799,-2.3935;.2657,.6328,-3.2163;.5727,1.6548,-3.4314;.1638,.0594,-4.1391;-.6837,.6385,-2.6699;-1.6274,.4845,.7195;-1.7901,.2268,2.5909;-2.6069,1.3794,3.1984;-2.7861,1.1711,4.2614;-2.078,2.3352,3.1351;-3.5865,1.4932,2.7178;-2.4977,-1.0954,2.9279;-2.4131,-1.2851,4.0063;-3.5657,-1.0386,2.6919;-2.0796,-1.9523,2.3902;-.3895,.2346,3.2253;.1879,-.6457,2.9248;.1789,1.135,2.9589;-.4846,.2175,4.3192;-.9911,2.2111,.3081;.237,2.412,-.341;-1.7576,3.3502,.6141;.6907,3.6945,-.6537;.8464,1.5576,-.6252;-1.3088,4.6321,.3071;-2.7309,3.2398,1.0873;-.0783,4.807,-.3243;1.6442,3.822,-1.1586;-1.9208,5.4936,.5564;.2739,5.8053,-.5651;-3.2348,.2359,-.2519;-3.6714,1.19,-1.1875;-3.9846,-.9538,-.1386;-4.8052,.9754,-1.9707;-3.1193,2.1177,-1.312;-5.1137,-1.1745,-.9275;-3.6542,-1.7351,.5407;-5.5286,-.2075,-1.8426;-5.1207,1.7324,-2.6823;-5.6701,-2.1012,-.8227;-6.4106,-.3771,-2.4526;-1.7819,-1.9482,-1.5161; cycloadditions opt Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 23 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 22.9897697 0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.2500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 10.0400000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/nsoisaeng/job_44137262/Gau-2492086.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 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 1 1 1 1 2 2 3 3 3 4 4 5 5 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 33 34 35 35 35 39 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 64 65 65 65 66 66 67 67 69 69 71 2 8 11 30 3 10 4 9 75 5 6 7 8 75 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 75 35 36 37 38 40 53 64 75 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 75 67 68 75 69 70 71 72 71 73 74 1.4953 1.4314 1.5375 1.5824 1.3732 1.4079 1.4798 1.2933 2.6405 1.3354 1.0837 1.0851 1.3609 2.1946 1.6887 1.0921 1.0941 1.4583 1.3584 1.2219 1.5249 1.531 1.5326 1.531 1.4831 1.0932 1.0933 1.0955 1.0942 1.0895 1.0954 1.095 1.0926 1.0945 1.0916 1.5049 1.2205 1.3268 2.2667 1.432 1.0886 1.0912 1.0954 1.8961 1.8856 1.8945 3.3075 1.5377 1.5371 1.5376 1.0979 1.0942 1.0971 1.0983 1.0953 1.0945 1.0948 1.0976 1.0982 1.4035 1.4067 1.3959 1.0872 1.3924 1.0878 1.392 1.0865 1.394 1.0857 1.0857 1.4058 1.4108 2.912 1.3947 1.0867 3.6779 1.395 1.0868 1.3925 1.0858 1.3945 1.086 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 2 2 2 8 8 11 1 1 3 2 2 2 4 4 3 3 5 4 4 7 1 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 32 34 34 34 36 36 37 10 10 10 10 40 40 40 53 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 66 64 64 67 67 68 64 64 69 65 65 71 66 66 71 67 67 69 3 3 3 3 9 9 9 9 33 33 33 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 33 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 64 65 65 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 75 75 75 75 75 75 75 75 75 75 75 75 8 11 30 11 30 30 3 10 10 4 9 75 9 75 5 6 6 7 8 8 5 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 14 31 32 31 32 32 33 34 34 75 35 36 37 38 37 38 38 40 53 64 75 53 64 75 64 75 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 75 67 68 68 75 75 69 70 70 71 72 72 71 73 73 69 74 74 33 39 64 65 33 39 64 65 39 64 65 65 111.7231 114.9507 114.4962 104.9521 106.6754 103.1195 120.8598 112.7441 120.3336 114.8182 125.0517 82.7615 120.1288 138.6344 120.7347 118.7712 120.4611 124.8703 123.3736 111.6961 117.3655 129.9468 111.3854 108.0437 105.9568 108.4839 111.4534 111.4754 127.1221 108.218 124.6497 108.1833 110.1567 109.184 110.9631 109.4847 108.8456 112.3649 108.5438 111.1973 107.7512 108.8253 108.0073 109.2747 111.4482 109.9237 109.055 108.339 108.7399 110.3809 110.2134 110.2479 108.797 108.3724 108.7797 113.9026 122.4595 123.0821 103.7314 109.3579 111.7685 112.057 112.3772 107.5591 123.3794 113.5794 123.0157 121.3378 116.3004 105.8112 110.5159 109.9324 110.6409 109.7579 110.1002 113.063 105.2794 104.4664 43.8767 111.6366 114.548 124.2777 107.1302 122.8053 109.4914 111.8845 109.1694 108.2798 108.488 109.4639 109.0857 112.031 112.2745 107.4956 107.3404 108.3978 109.1669 110.9192 112.9503 107.1923 108.528 107.8949 111.2925 112.0665 109.3874 108.6553 107.8575 107.4193 121.8149 120.6755 117.4889 121.2962 119.9317 118.7637 121.4559 120.0014 118.5361 120.116 119.8135 120.0701 119.9932 119.8781 120.1282 119.6396 120.211 120.1473 121.0467 121.3558 117.4328 70.5807 121.4531 119.8591 118.6878 103.6591 117.2036 121.2084 119.6614 119.0681 120.0925 119.7981 120.1093 120.1474 119.6783 120.1739 119.6633 120.2 120.1366 84.386 73.3723 100.2166 119.681 110.8449 79.7505 92.4708 112.9413 103.453 128.4878 119.1113 48.3967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 8 8 11 11 30 30 2 11 30 2 2 2 8 8 8 30 30 30 2 2 2 8 8 8 11 11 11 1 1 1 10 10 10 1 3 2 2 9 9 75 75 2 2 2 2 4 4 4 4 3 3 6 6 4 7 2 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 34 30 33 32 32 32 32 32 32 32 32 10 10 10 53 53 53 64 64 64 75 75 75 10 10 40 40 64 64 75 75 10 10 40 40 53 53 10 10 10 10 40 40 40 40 53 53 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 75 75 66 66 66 64 64 68 68 75 75 67 67 67 67 68 68 68 68 64 64 70 70 65 65 72 72 66 66 73 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 32 32 33 33 33 33 33 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 65 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 2 2 2 2 2 2 8 8 8 11 11 11 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14 11 14 33 34 33 34 33 34 75 75 35 35 3 9 39 64 65 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 3 9 33 65 3 9 33 65 3 9 33 65 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 69 70 3 9 33 71 72 71 72 71 72 3 9 33 39 3 9 33 39 71 73 71 73 69 74 69 74 67 74 67 74 -36.4474 170.8765 -155.8992 51.4248 84.9503 -67.7257 36.6961 161.8937 -89.1258 -19.9516 99.1042 -141.3174 -143.0977 -24.0418 95.5366 105.3589 -135.5853 -16.0069 147.4073 -92.8839 26.1035 -88.4625 31.2463 150.2337 21.803 141.5118 -99.5008 17.2603 -162.323 -123.5249 167.8886 -11.6947 27.1033 -123.07 84.0937 2.2046 -179.8779 -178.1898 -0.2723 110.5729 -71.5096 62.9717 -42.8906 -65.1772 -57.4695 -56.7642 -162.6266 175.0869 -177.2054 176.1669 -0.7794 -1.7154 -178.6617 -20.4089 162.2872 8.7216 130.8452 -116.4605 -107.4053 3.665 -168.0239 -117.657 70.6541 120.9669 -50.722 -169.9175 1.7127 11.2054 -177.1645 -20.6875 -138.5385 100.2071 160.4009 42.5498 -78.7045 -177.4042 -58.342 60.3318 -55.9573 63.1048 -178.2214 63.5173 -177.4206 -58.7468 56.7224 177.3183 -62.0477 -64.2249 56.371 177.005 175.6105 -63.7936 56.8404 60.0972 -179.6986 -59.6011 179.8733 -59.9224 60.175 -59.5828 60.6214 -179.2811 -18.1255 170.949 -136.3923 52.6821 102.1573 -68.7683 -82.2265 95.9841 161.6172 -20.1721 37.8214 -143.9679 92.833 -85.2112 -172.5782 5.6399 -63.9772 -76.58 7.4109 34.6229 57.0043 -177.2908 -57.4793 64.2574 170.1204 -69.8306 51.4888 51.6295 171.6784 -67.0021 -70.3443 49.7047 171.0241 -141.0212 -20.9722 100.3472 -6.2054 172.095 116.8358 -64.8638 -117.0104 61.29 -50.7307 127.5697 -105.0666 70.1495 130.6971 -54.0868 6.2983 -178.4856 50.943 80.2852 -28.896 -146.062 -37.6329 -8.2907 -117.472 125.362 128.3505 157.6927 48.5115 -68.6545 174.1757 -66.9304 55.3241 51.9451 170.839 -66.9066 -66.7708 52.1231 174.3776 170.1883 -71.9153 49.3563 -69.0563 48.8401 170.1117 49.0391 166.9355 -71.7929 -68.2459 53.6538 172.6727 172.4981 -65.6022 53.4167 54.5327 176.4324 -64.5487 179.2738 0.3432 0.9216 -178.009 -179.4317 -0.3844 -1.0598 177.9876 -0.0882 -179.8599 178.8546 -0.9172 0.362 -179.9001 -178.699 1.039 -0.6423 179.8845 179.1289 -0.3443 0.5073 179.9808 -179.23 0.2435 175.6997 -4.187 0.3022 -179.5846 -175.2426 1.8654 0.1399 177.2479 -105.2338 71.8742 -86.5977 -58.2347 -177.5318 -0.3925 179.7543 179.4955 -0.3578 47.4848 -132.3685 -142.319 -110.499 116.816 -161.1359 84.8093 116.6292 -16.0558 65.9923 -0.4932 179.7431 -177.618 2.6184 0.0333 -179.9049 179.8862 -0.0521 0.4027 -179.659 -179.8348 0.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00064 0.00103 0.00183 0.00233 0.00301 0.00349 0.00363 0.00423 0.00433 0.00473 0.00496 0.00553 0.00614 0.00651 0.00742 0.00817 0.00874 0.00937 0.01004 0.01054 0.01225 0.01374 0.01392 0.01446 0.01495 0.01607 0.01718 0.01774 0.01821 0.01852 0.01919 0.02060 0.02135 0.02191 0.02237 0.02301 0.02387 0.02515 0.02564 0.02579 0.02714 0.02769 0.02775 0.02816 0.02862 0.02906 0.02956 0.03045 0.03234 0.03385 0.03449 0.03596 0.03712 0.03916 0.04086 0.04356 0.04403 0.04430 0.04514 0.04526 0.04565 0.04586 0.04598 0.04617 0.04658 0.04668 0.04685 0.04709 0.04723 0.04782 0.04856 0.04907 0.04954 0.05209 0.05558 0.05726 0.05820 0.05998 0.06382 0.06571 0.07023 0.07572 0.08029 0.08250 0.08438 0.08559 0.09188 0.09529 0.10374 0.10522 0.10662 0.10820 0.11369 0.11544 0.11605 0.11910 0.11997 0.12052 0.12149 0.12185 0.12201 0.12239 0.12334 0.12457 0.12512 0.12585 0.12744 0.12943 0.13054 0.13270 0.13656 0.13751 0.14021 0.14124 0.14286 0.14536 0.14694 0.14780 0.14800 0.14859 0.14959 0.15394 0.15417 0.15708 0.16116 0.16720 0.16954 0.17362 0.17626 0.18114 0.18549 0.18588 0.18978 0.19026 0.19052 0.19059 0.19953 0.20174 0.20473 0.21381 0.22491 0.22804 0.23376 0.24181 0.24671 0.25529 0.25866 0.27257 0.27543 0.28096 0.28231 0.28657 0.28960 0.29039 0.29270 0.30140 0.30459 0.30773 0.31024 0.33444 0.33469 0.33498 0.33572 0.33666 0.33996 0.34093 0.34118 0.34158 0.34388 0.34415 0.34453 0.34483 0.34704 0.34724 0.34784 0.34816 0.34938 0.35003 0.35158 0.35205 0.35264 0.35285 0.35348 0.35569 0.35845 0.35950 0.36252 0.36401 0.36446 0.36543 0.36591 0.36615 0.36696 0.36751 0.36827 0.36861 0.37100 0.37140 0.37310 0.37634 0.38360 0.40486 0.41628 0.41712 0.42200 0.42668 0.44379 0.45941 0.47238 0.47678 0.48071 0.48283 0.49435 0.51395 0.52312 0.52599 0.58970 0.82406 0.85090 Angle between quadratic step and forces= 69.59 degrees. 1 2 0.00018122 0.00000002 0.00000001 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 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2.65227 2.65820 2.63782 2.05459 2.63130 2.05560 2.63042 2.05316 2.63437 2.05173 2.05168 2.65654 2.66611 5.50292 2.63557 2.05347 6.95017 2.63622 2.05369 2.63136 2.05180 2.63514 2.05219 2.05175 1.94995 2.00627 1.99833 1.83175 1.86183 1.79977 2.10941 1.96775 2.10023 2.00395 2.18256 1.44441 2.09665 2.41963 2.10722 2.07295 2.10244 2.17940 2.15328 1.94946 2.04843 2.26803 1.94403 1.88573 1.84929 1.89340 1.94523 1.94562 2.21870 1.88876 2.17555 1.88817 1.92259 1.90562 1.93668 1.91085 1.89972 1.96113 1.89445 1.94076 1.88061 1.89937 1.88508 1.90722 1.94512 1.91853 1.90336 1.89087 1.89788 1.92650 1.92360 1.92418 1.89886 1.89145 1.89857 1.98797 2.13733 2.14818 1.81045 1.90865 1.95075 1.95575 1.96136 1.87726 2.15339 1.98234 2.14702 2.11773 2.02983 1.84676 1.92886 1.91869 1.93105 1.91564 1.92161 1.97332 1.83749 1.82326 0.76575 1.94843 1.99926 2.16905 1.86976 2.14334 1.91100 1.95273 1.90536 1.88984 1.89347 1.91051 1.90390 1.95531 1.95956 1.87615 1.87345 1.89190 1.90533 1.93590 1.97135 1.87087 1.89417 1.88312 1.94243 1.95593 1.90917 1.89639 1.88247 1.87483 2.12612 2.10614 2.05057 2.11702 2.09320 2.07282 2.11981 2.09442 2.06884 2.09642 2.09114 2.09562 2.09427 2.09227 2.09663 2.08810 2.09808 2.09697 2.11269 2.11803 2.04959 1.23180 2.11976 2.09194 2.07149 1.80910 2.04565 2.11549 2.08849 2.07813 2.09601 2.09087 2.09630 2.09697 2.08878 2.09743 2.08852 2.09789 2.09678 1.47293 1.28059 1.74910 2.08883 1.93475 1.39190 1.61389 1.97117 1.80561 2.24249 2.07881 0.84468 -0.63606 2.98237 -2.72089 0.89753 1.48273 -1.18203 0.64036 2.82549 -1.55565 -0.34832 1.72959 -2.46655 -2.49765 -0.41974 1.66731 1.83875 -2.36652 -0.27948 2.57279 -1.62111 0.45563 -1.54390 0.54539 2.62212 0.38058 2.46987 -1.73658 0.30125 -2.83307 -2.15589 2.93027 -0.20405 0.47313 -2.14795 1.46768 0.03845 -3.13950 -3.11004 -0.00480 1.92974 -1.24821 1.09900 -0.74862 -1.13759 -1.00308 -0.99072 -2.83834 3.05587 -3.09280 3.07469 -0.01361 -0.02993 -3.11823 -0.35613 2.83252 0.15219 2.28366 -2.03265 -1.87461 0.06410 -2.93241 -2.05336 1.23332 2.11141 -0.88510 -2.96571 0.02978 0.19547 -3.09223 -0.36104 -2.41791 1.74899 2.79954 0.74267 -1.37361 -3.09615 -1.01812 1.05312 -0.97649 1.10153 -3.11041 1.10873 -3.09643 -1.02518 0.99017 3.09496 -1.08276 -1.12075 0.98403 3.08950 3.06516 -1.11324 0.99223 1.04895 -3.13627 -1.04016 3.13945 -1.04577 1.05034 -1.03986 1.05810 -3.12897 -0.31619 2.98381 -2.38034 0.91966 1.78313 -1.20005 -1.43515 1.67523 2.82071 -0.35209 0.66009 -2.51272 1.62014 -1.48734 -3.01208 0.09843 -1.11651 -1.33645 0.12949 0.60447 0.99507 -3.09434 -1.00324 1.12146 2.96918 -1.21876 0.89866 0.90110 2.99635 -1.16942 -1.22775 0.86750 2.98492 -2.46133 -0.36608 1.75134 -0.10837 3.00359 2.03911 -1.13211 -2.04225 1.06970 -0.88544 2.22652 -1.83371 1.22425 2.28115 -0.94407 0.10997 -3.11525 0.88914 1.40127 -0.50444 -2.54926 -0.65677 -0.14464 -2.05035 2.18802 2.24015 2.75228 0.84657 -1.19825 3.03996 -1.16813 0.96561 0.90665 2.98174 -1.16770 -1.16534 0.90975 3.04349 2.97036 -1.25514 0.86144 -1.20524 0.85245 2.96903 0.85592 2.91360 -1.25300 -1.19107 0.93648 3.01375 3.01069 -1.14495 0.93233 0.95180 3.07935 -1.12656 3.12895 0.00604 0.01609 -3.10682 -3.13170 -0.00674 -0.01850 3.10647 -0.00154 -3.13914 3.12158 -0.01602 0.00631 -3.13985 -3.11889 0.01813 -0.01121 3.13958 3.12638 -0.00601 0.00886 3.14126 -3.12815 0.00425 3.06639 -0.07321 0.00526 -3.13435 -3.05842 0.03267 0.00245 3.09354 -1.83659 1.25450 -1.51140 -1.01637 -3.09864 -0.00684 3.13732 3.13279 -0.00624 0.82876 -2.31026 -2.48398 -1.92861 2.03867 -2.81241 1.48019 2.03556 -0.28034 1.15176 -0.00860 3.13711 -3.09999 0.04572 0.00059 -3.13993 3.13960 -0.00091 0.00702 -3.13566 -3.13871 0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001068 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.450003e-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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 1 1 1 1 2 2 3 3 3 4 4 5 5 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 33 34 35 35 35 39 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 64 65 65 65 66 66 67 67 69 69 71 2 8 11 30 3 10 4 9 75 5 6 7 8 75 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 75 35 36 37 38 40 53 64 75 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 75 67 68 75 69 70 71 72 71 73 74 1.4953 1.4314 1.5375 1.5824 1.3732 1.4079 1.4798 1.2933 2.6405 1.3354 1.0837 1.0851 1.3609 2.1946 1.6887 1.0921 1.0941 1.4583 1.3584 1.2219 1.5249 1.531 1.5326 1.531 1.4831 1.0932 1.0933 1.0955 1.0942 1.0895 1.0954 1.095 1.0926 1.0945 1.0916 1.5049 1.2205 1.3268 2.2667 1.432 1.0886 1.0912 1.0954 1.8961 1.8856 1.8945 3.3075 1.5377 1.5371 1.5376 1.0979 1.0942 1.0971 1.0983 1.0953 1.0945 1.0948 1.0976 1.0982 1.4035 1.4067 1.3959 1.0872 1.3924 1.0878 1.392 1.0865 1.394 1.0857 1.0857 1.4058 1.4108 2.912 1.3947 1.0867 3.6779 1.395 1.0868 1.3925 1.0858 1.3945 1.086 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 2 2 2 8 8 11 1 1 3 2 2 2 4 4 3 3 5 4 4 7 1 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 32 34 34 34 36 36 37 10 10 10 10 40 40 40 53 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 66 64 64 67 67 68 64 64 69 65 65 71 66 66 71 67 67 69 3 3 3 3 9 9 9 9 33 33 33 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 33 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 64 65 65 65 65 65 66 66 66 67 67 67 69 69 69 71 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113.9026 122.4595 123.0821 103.7314 109.3579 111.7685 112.057 112.3772 107.5591 123.3794 113.5794 123.0157 121.3378 116.3004 105.8112 110.5159 109.9324 110.6409 109.7579 110.1002 113.063 105.2794 104.4664 43.8767 111.6366 114.548 124.2777 107.1302 122.8053 109.4914 111.8845 109.1694 108.2798 108.488 109.4639 109.0857 112.031 112.2745 107.4956 107.3404 108.3978 109.1669 110.9192 112.9503 107.1923 108.528 107.8949 111.2925 112.0665 109.3874 108.6553 107.8575 107.4193 121.8149 120.6755 117.4889 121.2962 119.9317 118.7637 121.4559 120.0014 118.5361 120.116 119.8135 120.0701 119.9932 119.8781 120.1282 119.6396 120.211 120.1473 121.0467 121.3558 117.4328 70.5807 121.4531 119.8591 118.6878 103.6591 117.2036 121.2084 119.6614 119.0681 120.0925 119.7981 120.1093 120.1474 119.6783 120.1739 119.6633 120.2 120.1366 84.386 73.3723 100.2166 119.681 110.8449 79.7505 92.4708 112.9413 103.453 128.4878 119.1113 48.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 8 8 11 11 30 30 2 11 30 2 2 2 8 8 8 30 30 30 2 2 2 8 8 8 11 11 11 1 1 1 10 10 10 1 3 2 2 9 9 75 75 2 2 2 2 4 4 4 4 3 3 6 6 4 7 2 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 34 30 33 32 32 32 32 32 32 32 32 10 10 10 53 53 53 64 64 64 75 75 75 10 10 40 40 64 64 75 75 10 10 40 40 53 53 10 10 10 10 40 40 40 40 53 53 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 75 75 66 66 66 64 64 68 68 75 75 67 67 67 67 68 68 68 68 64 64 70 70 65 65 72 72 66 66 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 32 32 33 33 33 33 33 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 65 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 2 2 2 2 2 2 8 8 8 11 11 11 11 11 11 11 11 11 30 30 30 30 30 30 30 30 30 3 3 3 3 3 3 10 10 4 4 4 4 4 4 75 75 75 75 75 75 75 75 5 5 5 5 8 8 39 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 33 33 34 34 75 75 75 75 75 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 64 64 64 64 64 64 75 75 75 75 75 75 75 75 75 75 75 75 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 66 66 75 75 75 67 67 67 67 67 67 75 75 75 75 75 75 75 75 69 69 69 69 71 71 71 71 71 71 71 3 10 3 10 3 10 5 5 5 12 13 28 12 13 28 12 13 28 14 31 32 14 31 32 14 31 32 4 9 75 4 9 75 39 39 5 6 5 6 5 6 33 39 64 65 33 39 64 65 7 8 7 8 1 1 40 53 64 75 14 15 14 15 14 15 11 15 11 15 1 31 32 1 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 75 75 35 35 3 9 39 64 65 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 3 9 33 65 3 9 33 65 3 9 33 65 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 69 70 3 9 33 71 72 71 72 71 72 3 9 33 39 3 9 33 39 71 73 71 73 69 74 69 74 67 74 67 -36.4474 170.8765 -155.8992 51.4248 84.9503 -67.7257 36.6961 161.8937 -89.1258 -19.9516 99.1042 -141.3174 -143.0977 -24.0418 95.5366 105.3589 -135.5853 -16.0069 147.4073 -92.8839 26.1035 -88.4625 31.2463 150.2337 21.803 141.5118 -99.5008 17.2603 -162.323 -123.5249 167.8886 -11.6947 27.1033 -123.07 84.0937 2.2046 -179.8779 -178.1898 -0.2723 110.5729 -71.5096 62.9717 -42.8906 -65.1772 -57.4695 -56.7642 -162.6266 175.0869 -177.2054 176.1669 -0.7794 -1.7154 -178.6617 -20.4089 162.2872 8.7216 130.8452 -116.4605 -107.4053 3.665 -168.0239 -117.657 70.6541 120.9669 -50.722 -169.9175 1.7127 11.2054 -177.1645 -20.6875 -138.5385 100.2071 160.4009 42.5498 -78.7045 -177.4042 -58.342 60.3318 -55.9573 63.1048 -178.2214 63.5173 -177.4206 -58.7468 56.7224 177.3183 -62.0477 -64.2249 56.371 177.005 175.6105 -63.7936 56.8404 60.0972 -179.6986 -59.6011 179.8733 -59.9224 60.175 -59.5828 60.6214 -179.2811 -18.1255 170.949 -136.3923 52.6821 102.1573 -68.7683 -82.2265 95.9841 161.6172 -20.1721 37.8214 -143.9679 92.833 -85.2112 -172.5782 5.6399 -63.9772 -76.58 7.4109 34.6229 57.0043 -177.2908 -57.4793 64.2574 170.1204 -69.8306 51.4888 51.6295 171.6784 -67.0021 -70.3443 49.7047 171.0241 -141.0212 -20.9722 100.3472 -6.2054 172.095 116.8358 -64.8638 -117.0104 61.29 -50.7307 127.5697 -105.0666 70.1495 130.6971 -54.0868 6.2983 -178.4856 50.943 80.2852 -28.896 -146.062 -37.6329 -8.2907 -117.472 125.362 128.3505 157.6927 48.5115 -68.6545 174.1757 -66.9304 55.3241 51.9451 170.839 -66.9066 -66.7708 52.1231 174.3776 170.1883 -71.9153 49.3563 -69.0563 48.8401 170.1117 49.0391 166.9355 -71.7929 -68.2459 53.6538 172.6727 172.4981 -65.6022 53.4167 54.5327 176.4324 -64.5487 179.2738 0.3432 0.9216 -178.009 -179.4317 -0.3844 -1.0598 177.9876 -0.0882 -179.8599 178.8546 -0.9172 0.362 -179.9001 -178.699 1.039 -0.6423 179.8845 179.1289 -0.3443 0.5073 179.9808 -179.23 0.2435 175.6997 -4.187 0.3022 -179.5846 -175.2426 1.8654 0.1399 177.2479 -105.2338 71.8742 -86.5977 -58.2347 -177.5318 -0.3925 179.7543 179.4955 -0.3578 47.4848 -132.3685 -142.319 -110.499 116.816 -161.1359 84.8093 116.6292 -16.0558 65.9923 -0.4932 179.7431 -177.618 2.6184 0.0333 -179.9049 179.8862 -0.0521 0.4027 -179.659 -179.8348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 773 A 773 A 773 1392 773 148 148 5404.3643476642 75 75 75 1.00e+00 60 T IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0096663030 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 C30H36NNaO6Si C1 1 C1 1 C1 1 0.1329406 0.0899614 0.0757280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 773 RedAO= T EigKep= 4.56D-04 NBF= 773 NBsUse= 773 1.00D-06 EigRej= -1.00D+00 NBFU= 773 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 749 748 748 749 749 MxSgAt= 75 MxSgA2= 75. 1 Closed 1 1 1 -2122.21447981783 -2122.21447982 1 2.106309673334e+03 -1.577653859221e+04 6.143667846938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146272213 LenY= 2145673911 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 75. Will process 76 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 23240 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 960000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 228 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 225 vectors produced by pass 0 Test12= 9.25D-14 1.00D-09 XBig12= 2.28D+02 3.55D+00. AX will form 72 AO Fock derivatives at one time. 225 vectors produced by pass 1 Test12= 9.25D-14 1.00D-09 XBig12= 2.39D+01 5.51D-01. 225 vectors produced by pass 2 Test12= 9.25D-14 1.00D-09 XBig12= 3.72D-01 6.34D-02. 225 vectors produced by pass 3 Test12= 9.25D-14 1.00D-09 XBig12= 3.14D-03 4.93D-03. 225 vectors produced by pass 4 Test12= 9.25D-14 1.00D-09 XBig12= 1.65D-05 3.66D-04. 225 vectors produced by pass 5 Test12= 9.25D-14 1.00D-09 XBig12= 6.80D-08 1.54D-05. 130 vectors produced by pass 6 Test12= 9.25D-14 1.00D-09 XBig12= 2.23D-10 9.47D-07. 10 vectors produced by pass 7 Test12= 9.25D-14 1.00D-09 XBig12= 7.16D-13 4.66D-08. 3 vectors produced by pass 8 Test12= 9.25D-14 1.00D-09 XBig12= 2.25D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1493 with 228 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 467.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 500.933 32.080 512.115 15.588 -26.235 389.075 463.828 30.246 474.476 7.266 -18.275 378.170 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT78059.300S 2025-11-13T02:46:57.000 -67.04128 -39.11750 -19.70070 -19.66958 -19.65001 -19.64708 -19.60100 -19.56158 -14.78081 -10.69966 -10.64432 -10.62514 -10.60033 -10.59456 -10.58844 -10.57656 -10.57512 -10.56086 -10.55684 -10.55652 -10.55534 -10.55416 -10.55349 -10.55321 -10.55292 -10.55198 -10.55142 -10.54981 -10.54954 -10.54391 -10.53872 -10.53672 -10.52942 -10.52811 -10.52552 -10.52471 -10.52350 -10.52149 -10.52012 -5.56650 -3.87766 -3.87582 -3.87512 -2.37878 -1.25929 -1.25769 -1.25692 -1.24736 -1.19130 -1.15105 -1.14858 -1.13476 -1.06948 -1.05009 -0.95820 -0.95350 -0.92935 -0.89438 -0.87538 -0.86529 -0.85356 -0.84359 -0.84062 -0.83816 -0.83276 -0.80707 -0.78521 -0.77132 -0.76569 -0.76253 -0.76061 -0.71523 -0.69638 -0.68632 -0.68298 -0.68003 -0.67303 -0.67139 -0.65566 -0.63219 -0.61058 -0.60245 -0.59882 -0.59131 -0.58625 -0.58237 -0.57458 -0.56990 -0.55945 -0.55073 -0.53605 -0.52982 -0.52616 -0.52062 -0.51633 -0.51211 -0.51014 -0.50697 -0.49955 -0.49888 -0.49437 -0.49170 -0.48843 -0.48505 -0.48295 -0.47825 -0.47472 -0.46893 -0.46520 -0.46363 -0.45530 -0.45354 -0.45065 -0.44583 -0.44188 -0.44046 -0.43702 -0.43551 -0.43323 -0.43151 -0.42516 -0.42027 -0.41985 -0.41562 -0.41351 -0.41162 -0.40247 -0.39991 -0.39454 -0.39406 -0.38989 -0.38432 -0.38206 -0.37655 -0.37173 -0.36905 -0.36596 -0.33659 -0.32588 -0.31229 -0.31072 -0.30951 -0.30356 -0.29932 -0.29150 -0.28621 -0.28293 -0.20642 0.00517 0.00690 0.01438 0.02456 0.03153 0.03442 0.04017 0.04301 0.05206 0.07541 0.07783 0.10899 0.11311 0.12128 0.12734 0.13695 0.14336 0.14806 0.15270 0.15855 0.16556 0.16745 0.16915 0.17648 0.18084 0.18387 0.18870 0.19031 0.19480 0.19866 0.19973 0.20401 0.20551 0.20798 0.20888 0.21342 0.21733 0.22064 0.22532 0.22613 0.22858 0.23311 0.23535 0.23590 0.23917 0.24118 0.24641 0.24781 0.25253 0.25407 0.25685 0.25792 0.26058 0.26421 0.26799 0.27066 0.27426 0.27854 0.27890 0.28046 0.28888 0.29168 0.29473 0.29685 0.30110 0.30984 0.31176 0.31252 0.32107 0.32525 0.32786 0.33913 0.34218 0.34582 0.34968 0.35344 0.35533 0.36320 0.36540 0.36756 0.37769 0.38704 0.39011 0.40794 0.41837 0.42637 0.43037 0.44074 0.45139 0.46041 0.46517 0.47426 0.48673 0.48976 0.49815 0.50131 0.51782 0.52449 0.53289 0.53763 0.54228 0.54853 0.55586 0.56442 0.56732 0.57184 0.57261 0.57775 0.58158 0.58603 0.59207 0.59811 0.59977 0.60597 0.61412 0.61625 0.61744 0.62190 0.62513 0.62737 0.63502 0.63760 0.64091 0.64770 0.65237 0.65310 0.65666 0.65934 0.66000 0.66420 0.66791 0.66942 0.67415 0.67698 0.68156 0.68770 0.69283 0.70049 0.70288 0.70378 0.70881 0.71554 0.72112 0.72292 0.72678 0.73415 0.74107 0.74177 0.74557 0.74925 0.75104 0.75670 0.76078 0.76405 0.77468 0.78122 0.78565 0.79085 0.79588 0.80959 0.81870 0.82536 0.82805 0.84096 0.84351 0.85693 0.85961 0.86422 0.87349 0.88029 0.88438 0.88643 0.89055 0.89270 0.89470 0.89729 0.89923 0.90097 0.90281 0.90728 0.91019 0.91296 0.91793 0.92259 0.92889 0.93110 0.93449 0.93669 0.94079 0.94506 0.94704 0.95033 0.95364 0.95561 0.95851 0.96079 0.96633 0.97122 0.97207 0.97488 0.97708 0.98227 0.98581 0.99268 0.99713 1.00045 1.00323 1.00836 1.01119 1.01304 1.01746 1.02223 1.02971 1.03169 1.03346 1.03967 1.04240 1.04533 1.05362 1.06157 1.06836 1.07406 1.07639 1.08504 1.09179 1.09853 1.09975 1.10587 1.11614 1.12029 1.12795 1.13254 1.14301 1.14764 1.15300 1.15558 1.16265 1.16704 1.17088 1.17467 1.18749 1.19672 1.19747 1.20350 1.21084 1.21733 1.22333 1.22778 1.23763 1.24781 1.25257 1.26258 1.27537 1.28309 1.29140 1.30229 1.30475 1.30654 1.31705 1.32054 1.32847 1.33213 1.33960 1.34813 1.35938 1.36337 1.37736 1.38591 1.39548 1.40721 1.41390 1.41714 1.42916 1.43189 1.43667 1.43796 1.44446 1.45155 1.46413 1.47001 1.47257 1.47438 1.47945 1.48243 1.48942 1.49394 1.49947 1.50916 1.51360 1.51847 1.52255 1.53224 1.53689 1.54738 1.55491 1.56707 1.56934 1.57457 1.57700 1.58457 1.60077 1.60743 1.62910 1.62987 1.63582 1.65179 1.66555 1.67162 1.68260 1.70101 1.71168 1.71610 1.74236 1.75402 1.76609 1.77124 1.78648 1.79377 1.79802 1.81034 1.81321 1.82122 1.82568 1.83289 1.83664 1.84085 1.85285 1.85472 1.86064 1.86162 1.86753 1.87656 1.88053 1.88110 1.89274 1.89676 1.90774 1.91266 1.91649 1.91975 1.92372 1.92771 1.92867 1.93900 1.94431 1.94981 1.95594 1.95938 1.96229 1.96691 1.97004 1.97890 1.97974 1.98434 1.99106 1.99615 1.99753 2.00259 2.00559 2.00898 2.01533 2.01797 2.02284 2.02614 2.03346 2.03661 2.03911 2.04477 2.04847 2.05052 2.05452 2.05780 2.06532 2.06690 2.07599 2.07688 2.08079 2.08707 2.08850 2.09441 2.09922 2.10410 2.10761 2.10991 2.11150 2.11759 2.12397 2.12844 2.13107 2.13449 2.14022 2.14484 2.14751 2.15200 2.15409 2.16154 2.16498 2.16756 2.17024 2.17341 2.17842 2.18449 2.18808 2.19207 2.19416 2.19823 2.20130 2.20601 2.21095 2.21276 2.22047 2.22599 2.24042 2.24616 2.25094 2.25587 2.27604 2.27683 2.28957 2.30595 2.31753 2.32225 2.32783 2.33134 2.33610 2.34171 2.34175 2.34835 2.36996 2.37728 2.38393 2.39094 2.39543 2.40153 2.40672 2.41029 2.41590 2.41759 2.41940 2.42016 2.42698 2.43222 2.44644 2.44967 2.45380 2.45755 2.46768 2.47511 2.47999 2.48496 2.49874 2.50139 2.50622 2.51095 2.51646 2.52944 2.53757 2.54087 2.54351 2.54962 2.55575 2.56162 2.56577 2.56698 2.57780 2.57899 2.57990 2.58844 2.59719 2.59991 2.61267 2.61813 2.62371 2.62987 2.63194 2.64206 2.64935 2.65759 2.66108 2.66553 2.67109 2.67249 2.67420 2.67728 2.68076 2.68500 2.68879 2.69332 2.70421 2.70914 2.71572 2.72770 2.73696 2.74061 2.74352 2.74578 2.75733 2.75916 2.76146 2.76306 2.76799 2.76903 2.78243 2.78660 2.79467 2.79807 2.80728 2.81166 2.82169 2.83022 2.84802 2.85476 2.85816 2.86295 2.87792 2.88893 2.89432 2.89539 2.89873 2.90567 2.91347 2.92332 2.93549 2.95001 2.96189 2.96633 2.96874 2.97697 2.97965 2.98717 2.98931 2.99417 3.01687 3.03731 3.05081 3.06394 3.07210 3.07444 3.08842 3.13350 3.13516 3.16778 3.17459 3.18323 3.19297 3.20056 3.21110 3.21659 3.23144 3.24049 3.24173 3.24315 3.24666 3.24906 3.25491 3.26114 3.26250 3.27002 3.27817 3.28682 3.31025 3.33444 3.33752 3.34458 3.37094 3.41947 3.42361 3.42604 3.43173 3.43416 3.43865 3.44166 3.44274 3.44392 3.44678 3.45516 3.46196 3.46670 3.50353 3.51671 3.52152 3.52632 3.52860 3.53758 3.56215 3.70131 3.86752 3.87316 4.14277 4.15482 4.17159 4.19114 4.19987 4.23306 4.23608 4.24272 4.31449 4.33021 4.35227 4.37503 4.40428 4.44093 4.45587 4.47005 4.48346 4.49841 4.50900 4.52686 4.54565 4.55735 4.58223 4.59490 4.60018 4.63027 4.65315 4.68342 4.70503 4.74951 4.76114 4.79986 4.83543 4.84697 4.89537 4.99509 5.03882 1-A. 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 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 C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na 0.188594 0.147657 0.406294 -0.211858 0.113091 0.143429 0.162756 -0.532599 -0.728616 -0.710111 -0.011780 0.130730 0.161042 0.626291 0.119135 -0.357219 0.133023 0.136856 0.120437 -0.350007 0.123643 0.151228 0.116176 -0.342221 0.124385 0.141040 0.125967 -0.501142 -0.567389 -0.272878 0.195657 0.718068 -0.537085 -0.471685 -0.150783 0.170427 0.175992 0.160667 0.859452 -0.182347 -0.365863 0.119530 0.125245 0.131779 -0.368566 0.111281 0.120409 0.155930 -0.356409 0.124478 0.121670 0.116734 -0.124832 -0.138596 -0.160072 -0.137344 0.115336 -0.138527 0.141738 -0.147125 0.148828 0.149951 0.151722 -0.150640 -0.148778 -0.184804 -0.133731 0.139932 -0.129272 0.176005 -0.140830 0.153958 0.162278 0.157035 0.477228 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 14 15 16 20 24 28 29 30 32 33 34 35 39 40 41 45 49 53 54 55 56 58 60 64 65 66 67 69 71 75 C C C C C O O O C C C C C C N O C C O O C Si C C C C C C C C C C C C C C C C Na 0.188594 0.147657 0.406294 -0.068428 0.275847 -0.532599 -0.728616 -0.710111 0.279992 0.626291 0.119135 0.033097 0.041041 0.049171 -0.501142 -0.567389 -0.077221 0.718068 -0.537085 -0.471685 0.356303 0.859452 -0.182347 0.010691 0.019055 0.006474 -0.124832 -0.023260 -0.018334 0.011483 0.011424 0.004597 -0.150640 -0.008846 -0.008799 0.020227 0.033006 0.016205 0.477228 0.00000 -1.90913713e+00 2.40023803e+00 -8.85378827e-01 5.00933191e+02 3.20804522e+01 5.12114964e+02 1.55880152e+01 -2.62349364e+01 3.89075253e+02 -6.5667 -2.7370 -0.0015 -0.0006 -0.0004 4.6845 22.5158 30.2612 33.9675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2192 29.7830 33.8624 42.5583 52.4939 55.4814 62.6486 69.3654 71.8229 74.4678 84.0609 97.0481 99.7031 111.6772 121.3180 136.1256 139.7883 146.2930 149.1869 163.7279 169.3121 187.2078 196.5471 206.9184 208.6523 218.3767 223.5237 233.9833 243.1153 245.1723 248.7168 256.0858 261.0297 272.5709 280.8481 285.4130 290.1721 302.7810 315.8862 322.2071 327.6937 329.7379 333.0533 345.4046 357.7434 374.3512 381.0384 384.4624 389.0364 393.6363 398.0176 416.2280 429.5825 437.8998 445.4010 455.5324 473.4895 480.1025 487.7599 497.6153 509.7772 515.9936 521.2197 583.7559 602.1831 626.4586 627.9189 629.7081 634.5031 675.2865 704.2667 717.7152 722.5137 728.9001 730.6178 735.8023 752.3667 768.8851 770.2593 777.7567 791.4593 810.1972 852.0309 860.2268 866.2728 894.1590 901.8272 906.2751 919.5979 928.3711 944.7401 950.1970 953.2124 964.0885 966.5672 967.0480 971.4963 972.9489 976.4604 977.5653 1010.7885 1012.3893 1027.9690 1030.4019 1031.8101 1041.5890 1043.6264 1043.9107 1045.0644 1054.1703 1057.2357 1064.7590 1067.7679 1080.3658 1096.2417 1110.9050 1113.7188 1115.0345 1120.9026 1136.3765 1145.0759 1170.1088 1171.9585 1173.7591 1175.0212 1201.2121 1216.5140 1219.8515 1220.6752 1226.4347 1227.0927 1229.2980 1243.5608 1257.4964 1266.7289 1272.7792 1277.1485 1291.6790 1301.6033 1306.7411 1311.3476 1325.2735 1354.4224 1359.4133 1366.7494 1369.4514 1386.7690 1398.1635 1401.5123 1406.3700 1406.9024 1427.3317 1429.6323 1464.7542 1467.8804 1470.9534 1473.1277 1477.0912 1487.6242 1489.1519 1490.8448 1491.5793 1494.9269 1495.1281 1496.5220 1500.9141 1502.4375 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