Gaussian 16 GINC-AMD15 ALLEDOS opt freq ES64L-G16RevA.03 12-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 168 168 C1[X(C26H19Cs2F3N2O5Pd)] C1[X(C26H19Cs2F3N2O5Pd)] RM06 GenECP FOpt #p opt=(calcfc,modredundant,maxstep=1) FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 849.5147095999998 0 1 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,25,24,26;38,47,45,46,43,44,36,42,37;18,19,23,20,22,21,28,29,30,31;55,56,53,54;57;58;27/E:;(3,4)(5,6);(2,3)(4,5)(8,9,10);(3,4);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;1.2,2.3,3.3,4.3,5.3,6.3;1.3,3.1,4-1;;;/rA:58nC3HC3HCC3HC3C3C3HC3HC3HC3HC3C3C3C3C3C3NNOPdCFFFHHHH2C3O3C3HHHC3C3C3C3C3C3HHHHHO3OCO3Cs5Cs6/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;;s18;s19;s20;s21;s18s22;s5s8;s9s16;s5;s18s24s25;s21;s28;s28;s28;s23;s22;s20;s19;;s36;s36;s38;;s38;s36;s42;s42;s43;s44;s45s46;s43;s44;s45;s46;s47;;;s53s54;s40s55;s35s37s53s54s55;s5s26s27s37s53s56;/rC:-4.9218,-1.8794,1.2407;-5.5821,-1.7483,2.0971;-5.2438,-2.6883,.1898;-6.1874,-3.2436,.1879;-3.6852,-1.1349,1.261;-4.3587,-2.8139,-.8927;-4.5938,-3.4609,-1.7339;-3.1595,-2.1286,-.8292;-2.1912,-2.2202,-1.9403;-2.5722,-2.5833,-3.2294;-3.6184,-2.7935,-3.4424;-1.6326,-2.6383,-4.2465;-1.9296,-2.9093,-5.2577;-.3103,-2.3234,-3.9513;.4685,-2.3449,-4.7089;.0117,-1.959,-2.6531;1.0316,-1.6912,-2.3844;1.378,-1.232,.0772;2.0646,-.2842,-.6887;3.4318,-.4084,-.8961;4.1237,-1.4937,-.3599;3.4379,-2.4628,.3695;2.0651,-2.3346,.5779;-2.7971,-1.342,.2124;-.9032,-1.893,-1.6733;-3.4262,-.3099,2.1628;-.5743,-1.0669,.2699;5.592,-1.5723,-.5974;6.1479,-2.6812,-.0878;5.8893,-1.5495,-1.9055;6.2433,-.5251,-.0556;1.5432,-3.093,1.164;3.9741,-3.3191,.7752;3.9665,.3238,-1.5092;1.5048,.5156,-1.1819;.5327,1.189,2.2725;-.1193,1.2527,1.1544;1.0885,2.2414,2.9617;.8951,3.276,2.6633;-1.2303,.4728,-2.8228;1.5232,2.0982,3.9504;.6452,-.1758,2.8735;-.4921,-1.0053,2.7717;1.7953,-.6794,3.4771;-.4467,-2.3245,3.2311;1.832,-1.9938,3.9296;.718,-2.8303,3.7986;-1.4603,-.5655,2.5032;2.6832,-.0488,3.5456;-1.3506,-2.9351,3.1639;2.7488,-2.3865,4.3721;.7605,-3.8566,4.1581;-.9136,3.2608,-1.7831;.5291,1.7733,-2.6841;-.5862,2.1793,-2.3072;-1.6433,1.2725,-2.4606;1.8228,3.3028,-.3076;-2.8653,2.1003,.3243;/R:/0/N:38,47,45,46,12,14,3,43,44,10,6,22,23,1,16,20,36,42,21,9,8,18,19,5,28,55,57,58,29,30,31,25,24,54,26,56,37,53,27,35/E:(3,4)(8,9)(29,30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.5,28.6,36.3,37.3,38.3,40.2 g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/265541/Gau-390032.inp" -scrdir="/scratch/uabbnc/alledos/265541/" nprocshared=32 mem=96GB #p opt=(calcfc,modredundant,maxstep=1) FREQ genecp SCRFDef=AsymmetricI 1/8=1,10=4,18=120,19=15,26=3,38=1,112=403150,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=130,74=-54,140=1,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/8=1,10=4,18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=130,74=-54,82=7,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=130/2,8 7//1,2,3,16 1/8=1,18=20,19=15,26=3,158=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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 12 12 12 12 12 12 14 14 16 106 12 19 19 19 1 1 1 1 12 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 16 16 12 16 133 133 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 105.9032000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 15.9949146 132.9054290 132.9054290 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 0 0 0 0 0 0 2 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /prod/nvhpc-24.5/gaussian/16a3/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 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 35 36 36 36 36 37 37 38 38 38 39 40 42 42 43 43 44 44 45 45 46 46 47 53 53 53 54 54 55 55 55 56 2 3 5 4 6 24 26 58 7 8 9 24 10 25 11 12 13 14 15 16 17 25 19 23 27 20 35 57 21 34 22 28 23 33 32 27 58 27 58 37 43 58 29 30 31 57 37 38 42 57 57 58 39 41 57 57 56 43 44 45 48 46 49 47 50 47 51 52 55 57 58 55 57 56 57 58 58 1.0893 1.3647 1.4436 1.0949 1.4039 1.3897 1.2494 3.4664 1.087 1.3827 1.4767 1.3546 1.3924 1.3554 1.0881 1.3858 1.0882 1.391 1.0868 1.3863 1.0882 1.3422 1.3987 1.3923 1.9687 1.3884 1.0938 3.6153 1.3942 1.0945 1.3934 1.4894 1.3945 1.0888 1.0914 2.2405 3.4448 2.137 3.0828 2.5239 2.5039 3.9094 1.341 1.3417 1.347 2.9384 1.2958 1.3753 1.4955 3.5763 3.18 2.9914 1.094 1.0895 3.5149 3.1125 0.9702 1.4114 1.393 1.3977 1.0967 1.3906 1.0912 1.3909 1.0929 1.3993 1.091 1.0883 1.2456 3.1092 3.0979 1.2454 3.1082 1.4011 3.3263 3.4822 3.1519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 2 2 3 1 1 4 1 1 1 24 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 19 19 23 18 18 18 20 20 19 19 21 20 20 22 21 21 23 18 18 22 5 5 8 8 9 9 16 18 18 18 18 24 24 24 25 25 25 37 43 21 21 21 29 29 30 37 37 38 42 27 27 36 57 36 36 39 41 36 36 43 27 27 27 42 42 45 42 42 46 43 43 47 44 44 47 45 45 46 57 53 53 54 54 56 57 40 40 19 19 19 19 19 19 19 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 38 38 38 39 39 39 53 5 5 5 5 5 24 24 24 24 24 26 26 26 26 26 27 27 27 37 37 37 53 1 1 1 3 3 3 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 36 36 36 36 37 37 37 37 38 38 38 38 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 53 55 55 55 55 55 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 3 5 5 4 6 6 24 26 58 26 7 8 8 9 24 24 10 25 25 11 12 12 13 14 14 15 16 16 17 25 25 23 27 27 20 35 57 35 57 21 34 34 22 28 28 23 33 33 22 32 32 8 27 27 58 16 27 27 25 37 43 58 25 37 43 37 43 58 43 58 29 30 31 30 31 31 38 42 42 57 36 57 58 58 39 41 41 57 43 44 44 42 45 48 45 48 48 46 49 49 47 50 50 47 51 51 46 52 52 58 54 56 56 58 57 58 55 58 36 37 38 39 53 54 55 36 37 38 39 53 54 55 39 53 54 55 38 39 53 54 55 53 54 55 53 54 55 54 27 37 53 55 56 26 37 53 55 56 27 37 53 55 56 53 55 56 53 55 56 56 122.2573 116.4981 121.2391 120.348 119.8732 119.7783 117.3836 121.8884 132.8538 120.7057 120.9032 117.8391 121.2134 120.2203 123.7216 116.0564 122.2365 117.3753 120.3551 119.6487 120.2872 120.0356 120.4575 118.671 120.8659 121.9251 118.6275 119.444 120.9065 122.5564 116.527 119.4244 118.9224 121.3691 120.3021 119.4188 125.5745 120.1361 99.8099 120.0591 120.3244 119.5821 119.8947 117.9694 122.1358 119.9218 119.9761 120.1021 120.3263 120.4955 119.1512 119.7249 126.6091 110.8801 126.8637 119.4781 114.7557 125.2989 91.7908 86.1335 93.8608 130.5736 77.084 107.4987 93.5095 134.5623 157.3894 103.6268 67.7465 89.1616 113.0641 111.8996 111.8073 107.0171 106.8341 105.7706 126.7332 115.4335 117.8096 143.3386 110.3582 122.7859 135.6604 104.501 121.0338 121.0297 116.2512 143.1671 116.5308 124.485 118.9529 96.4879 107.8319 74.7101 120.3202 119.5652 119.1827 120.3011 119.341 120.285 120.2999 118.705 120.9665 120.8975 119.6317 119.4556 119.1804 120.6933 120.1124 103.6943 130.228 114.1844 115.5656 143.8519 146.1794 91.5689 104.6678 135.3477 60.9039 56.609 79.187 96.4308 89.7372 57.2477 69.5092 67.3542 57.2603 88.1498 104.0988 75.5643 42.3252 54.7146 36.7508 90.9658 96.35 88.4404 41.4167 51.2132 70.8485 77.2956 67.4375 104.6806 118.3997 107.809 100.9827 126.9788 110.7953 42.6238 52.1391 82.9747 133.0352 112.3458 94.8968 40.688 73.0037 109.862 89.15 72.6135 58.7705 77.2914 144.4085 125.981 113.089 85.6875 67.9324 63.1093 73.5344 67.3753 79.3295 41.673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A171 A172 18 18 27 27 24 24 25 25 -1 -2 168.8748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7095 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 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 26 26 1 1 1 1 1 3 3 7 7 6 6 24 24 6 6 6 9 9 9 8 8 25 25 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 23 23 23 27 27 27 19 19 27 27 19 19 19 19 23 23 23 23 18 18 35 35 57 57 18 18 18 18 18 18 18 20 20 20 20 20 20 20 19 19 34 34 20 20 28 28 20 20 20 22 22 22 21 21 33 33 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 16 16 16 16 16 18 18 24 24 25 25 43 43 18 18 18 24 24 24 25 25 25 37 37 37 58 58 58 18 18 18 18 18 25 25 25 25 25 43 43 43 43 43 38 38 42 42 37 37 42 42 37 37 38 38 57 57 42 42 42 42 42 42 27 27 27 27 27 27 27 58 58 58 58 58 58 58 36 36 36 36 36 36 57 57 57 57 57 57 41 41 41 41 41 41 36 36 36 44 44 44 36 36 43 43 27 27 42 42 48 48 42 42 49 49 43 43 50 50 44 44 51 51 58 58 58 58 58 58 58 57 57 57 57 57 57 53 54 57 56 56 56 56 56 56 58 58 58 58 58 58 54 54 54 54 54 57 57 57 57 57 40 40 40 40 40 40 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 3 3 3 3 5 5 5 5 5 5 6 6 6 6 24 24 24 24 58 58 58 58 58 8 8 8 8 9 9 9 9 24 24 24 24 24 24 10 10 10 10 25 25 25 25 12 12 12 12 14 14 14 14 16 16 16 16 25 25 25 25 19 19 19 19 19 19 23 23 23 23 27 27 27 27 27 27 27 27 20 20 20 20 20 20 57 57 57 57 57 57 57 57 57 57 57 57 57 57 21 21 21 21 22 22 22 22 28 28 28 28 28 28 23 23 23 23 27 27 27 27 27 27 58 58 58 58 58 27 27 27 27 27 27 27 27 27 27 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 37 37 37 37 38 38 38 38 42 42 42 42 42 42 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 57 57 57 57 57 57 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 57 57 57 57 57 57 57 58 58 58 58 58 58 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 4 6 4 6 24 26 58 24 26 58 7 8 7 8 8 27 8 27 27 37 53 55 56 9 24 9 24 10 25 10 25 5 27 58 5 27 58 11 12 11 12 16 27 16 27 13 14 13 14 15 16 15 16 17 25 17 25 9 27 9 27 20 35 57 20 35 57 22 32 22 32 25 37 43 58 25 37 43 58 21 34 21 34 21 34 36 37 38 39 53 54 55 36 37 38 39 53 54 55 22 28 22 28 23 33 23 33 29 30 31 29 30 31 18 32 18 32 25 37 43 25 37 43 26 37 53 55 56 18 24 37 43 58 18 24 37 43 58 36 57 36 57 36 57 36 57 42 45 48 42 45 48 42 45 48 42 45 48 42 45 48 5 26 53 55 56 5 26 53 55 56 5 26 53 55 56 27 58 27 58 39 41 39 41 43 44 43 44 43 44 19 35 39 53 54 55 19 35 38 39 53 54 55 19 35 38 39 53 54 55 5 24 26 53 55 56 5 24 26 53 55 56 19 35 37 53 54 55 27 45 48 27 45 48 46 49 46 49 47 50 47 50 47 50 47 51 47 51 46 52 46 52 45 52 45 52 19 35 36 37 38 39 54 5 24 26 27 37 56 40 40 40 19 35 36 37 38 39 19 35 36 37 38 39 5 24 26 27 37 5 24 26 27 37 5 24 26 27 37 53 -0.6581 179.5964 -179.7796 0.4748 176.6771 -5.03 -84.7616 -4.153 174.14 94.4084 179.4029 1.7929 -0.3442 -177.9542 5.5529 -153.7494 -172.7613 27.9363 -150.0406 -178.5418 -118.9241 -116.5585 -99.9503 -179.8254 -0.3156 2.5724 -177.9178 22.0112 -160.0778 -157.5349 20.3761 -3.5034 158.8195 -102.723 176.0251 -21.652 76.8055 1.0287 179.0881 -176.8215 1.2379 -179.8822 -7.3121 -1.9299 170.6402 -179.2075 -0.0562 -1.1557 177.9956 -179.7268 -0.4072 -0.579 178.7405 -179.1051 -0.3 0.2317 179.0368 1.4807 -170.2468 -179.6652 8.6074 -2.981 172.6792 -134.3285 -176.9443 -1.2841 51.7082 2.8908 -179.0137 176.7019 -5.2026 78.4241 -56.1246 -123.4813 -31.2759 -95.4174 130.0339 62.6773 154.8827 1.1214 178.9762 -174.5075 3.3473 142.8298 -39.3154 13.9438 -10.2564 27.6965 23.7153 -77.3078 -106.6195 -86.1183 -124.9262 -149.1264 -111.1736 -115.1547 143.8222 114.5105 135.0117 0.8458 -179.2875 -177.0249 2.8417 -0.9351 179.0205 179.204 -0.8404 -177.3609 -56.4313 62.0158 2.5025 123.4322 -118.1208 -0.9473 -179.0682 179.0972 0.9763 174.4118 -52.5466 15.2132 13.5898 146.6313 -145.6089 141.969 -127.8787 -63.064 -61.3177 -44.0314 168.5767 -3.1328 -105.0869 64.0819 -58.8004 -19.3515 168.9391 66.985 -123.8463 113.2714 -65.0135 48.107 117.3386 -129.5409 -153.7185 -40.598 30.7586 143.8792 40.8004 -83.9714 159.7294 -150.9052 84.323 -31.9761 144.8941 20.1224 -96.1768 -43.4237 -168.1955 75.5054 -89.8156 145.4126 29.1135 -166.0385 -141.8112 36.2211 47.3685 72.9334 89.4888 113.716 -68.2516 -57.1042 -31.5393 -71.6726 -47.4453 130.587 141.7344 167.2993 171.7991 -76.1037 -10.0221 102.075 8.5389 173.1911 -169.6015 -4.9493 -38.6946 139.2426 139.6552 -42.4075 -115.2323 62.7049 23.6106 38.8648 -140.0177 112.7722 70.3834 90.929 -24.4958 -6.4153 -138.5479 -159.0689 78.3955 34.4649 55.1264 -123.9197 -105.8392 122.0282 101.5072 -21.0284 -64.959 -44.2975 -83.995 -105.445 -63.5082 137.1159 158.2062 179.647 159.6674 138.2175 -179.8458 20.7784 41.8686 63.3095 98.6701 110.9695 149.5862 -174.4749 141.833 162.8418 60.9263 175.9848 -15.1505 -117.1306 -2.0721 166.7925 -175.7241 1.1805 2.1667 179.0713 109.3058 -72.6203 0.302 178.376 -168.605 9.469 -0.5075 178.0672 -177.3827 1.192 1.3709 -179.9786 -176.6589 1.9916 -1.2833 -179.9418 -179.8605 1.481 74.6768 80.0808 13.7829 20.1982 -4.0704 -21.8232 112.1221 -84.4237 -85.6736 -57.3801 -60.2718 -21.1956 -113.5825 -176.5674 1.9016 -88.3201 53.1897 56.8858 -6.2038 -8.063 -17.5171 -36.007 96.7771 100.4732 37.3836 35.5244 26.0703 7.5804 -54.3895 -54.6338 -36.0617 -26.3565 17.275 -109.8323 -110.0766 -91.5045 -81.7993 -38.1678 -26.1684 -19.6404 -15.3918 16.5983 55.7225 132.8885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 Berny optimization. local minimum Step number 67 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00148 0.00196 0.00239 0.00256 0.00292 0.00322 0.00350 0.00378 0.00460 0.00527 0.00532 0.00567 0.00621 0.00660 0.00732 0.00748 0.00796 0.00855 0.00912 0.00960 0.01008 0.01089 0.01211 0.01304 0.01368 0.01402 0.01432 0.01472 0.01488 0.01520 0.01533 0.01565 0.01608 0.01661 0.01669 0.01713 0.01754 0.01851 0.01888 0.01949 0.01966 0.02020 0.02097 0.02125 0.02148 0.02166 0.02220 0.02247 0.02280 0.02347 0.02355 0.02389 0.02431 0.02541 0.02569 0.02666 0.02680 0.02711 0.02763 0.02841 0.02928 0.03004 0.03393 0.03572 0.03930 0.04202 0.04303 0.04951 0.05488 0.05957 0.06248 0.06550 0.07356 0.08607 0.09406 0.09606 0.09818 0.10111 0.10266 0.10625 0.10721 0.11007 0.11296 0.11382 0.11592 0.11799 0.11893 0.11961 0.12011 0.12109 0.12276 0.12405 0.12597 0.12803 0.12908 0.13539 0.13617 0.14091 0.14833 0.16565 0.17415 0.18527 0.18705 0.18771 0.18913 0.19017 0.19433 0.19728 0.21264 0.23808 0.24061 0.24538 0.25336 0.25684 0.26310 0.26897 0.27207 0.27763 0.28710 0.29679 0.30634 0.31253 0.32031 0.33292 0.34468 0.34667 0.34921 0.35080 0.35246 0.35328 0.35461 0.35834 0.35876 0.35905 0.35949 0.36018 0.36175 0.36276 0.36396 0.36728 0.37550 0.38332 0.39012 0.39276 0.40067 0.41444 0.42044 0.43093 0.43355 0.43732 0.44505 0.46617 0.47167 0.47431 0.47681 0.47838 0.48453 0.49555 0.50463 0.51560 0.51593 0.51890 0.53307 0.54260 0.55929 0.58630 0.62619 -2.12672899e-08 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 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 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 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 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-0.38017 -1.14280 -0.79483 -1.82427 -2.14769 -1.43405 2.03630 2.39673 2.80563 2.80069 2.47727 -3.09228 0.37808 0.73850 1.14740 2.17347 2.47718 2.60092 -2.52170 -3.07565 -2.86558 0.75991 3.09369 -0.10316 -2.34756 -0.01378 3.07256 -3.09175 0.01772 0.01570 3.12517 1.94317 -1.20815 -0.00188 3.12998 -3.08681 0.04505 -0.00189 3.12630 -3.11105 0.01714 0.01586 -3.13291 -3.11597 0.01845 -0.01394 3.13482 3.14109 0.00667 1.49292 1.60975 0.09635 0.38974 -0.29578 -0.50995 2.03504 -1.20522 -1.21041 -0.78915 -0.88510 -0.40833 -1.89804 -3.07987 0.03638 -1.53016 1.05030 1.15593 -0.37163 -0.19972 -0.74040 -1.01224 1.90881 2.01444 0.48688 0.65879 0.11810 -0.15373 -0.74747 -0.70792 -0.43021 -0.29077 0.23148 -1.69334 -1.65379 -1.37607 -1.23664 -0.71439 -0.20063 -0.04813 0.01256 0.51273 0.95278 2.37108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001164 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.061168e-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 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 35 36 36 36 36 37 37 38 38 38 39 40 42 42 43 43 44 44 45 45 46 46 47 53 53 53 54 54 55 55 55 56 2 3 5 4 6 24 26 58 7 8 9 24 10 25 11 12 13 14 15 16 17 25 19 23 27 20 35 57 21 34 22 28 23 33 32 27 58 27 58 37 43 58 29 30 31 57 37 38 42 57 57 58 39 41 57 57 56 43 44 45 48 46 49 47 50 47 51 52 55 57 58 55 57 56 57 58 58 1.0891 1.3662 1.4448 1.0901 1.4053 1.3846 1.246 3.4688 1.0852 1.3838 1.4765 1.3548 1.3968 1.3564 1.0857 1.384 1.0881 1.3894 1.0866 1.3836 1.0865 1.3423 1.404 1.4003 1.9913 1.3916 1.0909 3.4243 1.3961 1.0906 1.3939 1.4894 1.3935 1.0893 1.0899 2.1967 3.9668 2.0788 3.0143 2.0832 3.1904 4.2905 1.337 1.3392 1.3539 3.6657 1.3092 1.3672 1.4932 3.5626 3.2873 3.0826 1.0928 1.0871 3.4989 3.1853 0.9695 1.3989 1.3988 1.3913 1.0903 1.3915 1.0905 1.393 1.0896 1.3925 1.0896 1.0894 1.2455 3.1184 3.072 1.2454 3.1078 1.4044 3.3005 3.5118 3.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 2 2 3 1 1 4 1 1 1 24 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 19 19 23 18 18 18 20 20 19 19 21 20 20 22 21 21 23 18 18 22 5 5 8 8 9 9 16 18 18 18 18 24 24 24 25 25 25 37 43 21 21 21 29 29 30 37 37 38 42 27 27 36 57 36 36 39 41 36 36 43 27 27 27 42 42 45 42 42 46 43 43 47 44 44 47 45 45 46 57 53 53 54 54 56 57 40 40 19 19 19 19 19 19 19 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 38 38 38 39 39 39 53 5 5 5 5 5 24 24 24 24 24 26 26 26 26 26 27 27 27 37 37 37 53 1 1 1 3 3 3 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 36 36 36 36 37 37 37 37 38 38 38 38 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 53 55 55 55 55 55 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 3 5 5 4 6 6 24 26 58 26 7 8 8 9 24 24 10 25 25 11 12 12 13 14 14 15 16 16 17 25 25 23 27 27 20 35 57 35 57 21 34 34 22 28 28 23 33 33 22 32 32 8 27 27 58 16 27 27 25 37 43 58 25 37 43 37 43 58 43 58 29 30 31 30 31 31 38 42 42 57 36 57 58 58 39 41 41 57 43 44 44 42 45 48 45 48 48 46 49 49 47 50 50 47 51 51 46 52 52 58 54 56 56 58 57 58 55 58 36 37 38 39 53 54 55 36 37 38 39 53 54 55 39 53 54 55 38 39 53 54 55 53 54 55 53 54 55 54 27 37 53 55 56 26 37 53 55 56 27 37 53 55 56 53 55 56 53 55 56 56 121.9309 116.6759 121.3733 120.4861 119.81 119.6933 116.9594 121.9474 109.9068 121.0805 120.1604 117.9127 121.9244 121.189 123.1898 115.5572 122.9009 117.0252 120.0177 120.0044 120.2469 119.7451 120.1356 119.0068 120.8543 121.9379 118.3062 119.755 121.0141 122.8823 116.1012 118.3908 120.0922 121.5169 120.8184 120.2014 85.9976 118.8308 86.232 119.9997 120.0322 119.9544 119.8856 118.9136 120.9054 119.8511 120.0891 120.0598 121.013 120.0963 118.8818 120.4945 127.0175 112.3855 133.1923 119.493 115.5831 124.8042 93.907 86.8268 98.4458 120.1084 77.5032 101.5413 87.0746 170.5349 124.1327 131.2128 64.9525 86.8226 112.9666 112.5908 110.874 107.5416 106.4567 105.9755 121.6927 119.5563 118.7445 129.0591 129.5141 112.1623 106.1042 102.8846 121.1655 121.2059 117.2473 131.7139 120.5593 120.5925 118.8189 85.6978 129.2584 57.7433 120.3187 118.5465 121.0574 120.8129 119.0954 120.066 120.4705 119.5489 119.9782 119.9858 119.8627 120.1471 119.582 120.2378 120.1789 107.2006 130.2207 114.1584 115.6011 151.5316 141.1577 93.9621 104.5544 141.5645 80.4196 66.1759 102.7229 113.9861 92.655 56.996 71.2071 85.2605 66.7678 106.6169 112.919 76.7147 39.742 54.791 36.5668 83.1977 98.8695 85.2753 40.1445 47.8539 69.0529 77.5012 65.9177 82.2777 111.2645 92.4704 68.6683 104.6652 83.3195 42.5589 47.6923 66.431 122.4118 103.1355 87.81 35.078 54.3856 102.3566 83.2056 69.6578 52.4769 61.3913 130.2929 114.6741 104.5692 78.0634 62.7669 59.9464 72.362 65.4669 73.9463 42.1248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A171 18 27 24 25 -1 171.4102 -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 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 26 26 1 1 1 1 1 3 3 7 7 6 6 24 24 6 6 6 9 9 9 8 8 25 25 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 23 23 23 27 27 27 19 19 27 27 19 19 19 19 23 23 23 23 18 18 35 35 57 57 18 18 18 18 18 18 18 20 20 20 20 20 20 20 19 19 34 34 20 20 28 28 20 20 20 22 22 22 21 21 33 33 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 16 16 16 16 16 18 18 24 24 25 25 43 43 18 18 18 24 24 24 25 25 25 37 37 37 58 58 58 18 18 18 18 18 25 25 25 25 25 43 43 43 43 43 38 38 42 42 37 37 42 42 37 37 38 38 57 57 42 42 42 42 42 42 27 27 27 27 27 27 27 58 58 58 58 58 58 58 36 36 36 36 36 36 57 57 57 57 57 57 41 41 41 41 41 41 36 36 36 44 44 44 36 36 43 43 27 27 42 42 48 48 42 42 49 49 43 43 50 50 44 44 51 51 58 58 58 58 58 58 58 57 57 57 57 57 57 53 54 57 56 56 56 56 56 56 58 58 58 58 58 58 54 54 54 54 54 57 57 57 57 57 40 40 40 40 40 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 3 3 3 3 5 5 5 5 5 5 6 6 6 6 24 24 24 24 58 58 58 58 58 8 8 8 8 9 9 9 9 24 24 24 24 24 24 10 10 10 10 25 25 25 25 12 12 12 12 14 14 14 14 16 16 16 16 25 25 25 25 19 19 19 19 19 19 23 23 23 23 27 27 27 27 27 27 27 27 20 20 20 20 20 20 57 57 57 57 57 57 57 57 57 57 57 57 57 57 21 21 21 21 22 22 22 22 28 28 28 28 28 28 23 23 23 23 27 27 27 27 27 27 58 58 58 58 58 27 27 27 27 27 27 27 27 27 27 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 37 37 37 37 38 38 38 38 42 42 42 42 42 42 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 57 57 57 57 57 57 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 57 57 57 57 57 57 57 58 58 58 58 58 58 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 4 6 4 6 24 26 58 24 26 58 7 8 7 8 8 27 8 27 27 37 53 55 56 9 24 9 24 10 25 10 25 5 27 58 5 27 58 11 12 11 12 16 27 16 27 13 14 13 14 15 16 15 16 17 25 17 25 9 27 9 27 20 35 57 20 35 57 22 32 22 32 25 37 43 58 25 37 43 58 21 34 21 34 21 34 36 37 38 39 53 54 55 36 37 38 39 53 54 55 22 28 22 28 23 33 23 33 29 30 31 29 30 31 18 32 18 32 25 37 43 25 37 43 26 37 53 55 56 18 24 37 43 58 18 24 37 43 58 36 57 36 57 36 57 36 57 42 45 48 42 45 48 42 45 48 42 45 48 42 45 48 5 26 53 55 56 5 26 53 55 56 5 26 53 55 56 27 58 27 58 39 41 39 41 43 44 43 44 43 44 19 35 39 53 54 55 19 35 38 39 53 54 55 19 35 38 39 53 54 55 5 24 26 53 55 56 5 24 26 53 55 56 19 35 37 53 54 55 27 45 48 27 45 48 46 49 46 49 47 50 47 50 47 50 47 51 47 51 46 52 46 52 45 52 45 52 19 35 36 37 38 39 54 5 24 26 27 37 56 40 40 40 19 35 36 37 38 39 19 35 36 37 38 39 5 24 26 27 37 5 24 26 27 37 5 24 26 27 37 1.1859 -177.6242 179.5117 0.7016 -178.41 0.3042 -64.4493 3.1801 -178.1057 117.1408 177.596 -1.8329 -1.2236 179.3475 -5.9982 170.0294 175.2757 -8.6967 -149.4526 -172.8858 -124.8415 -117.4259 -99.4593 175.9004 -1.0587 -3.5179 179.5231 -2.2174 -179.4877 174.9619 -2.3084 5.1529 -171.4175 -69.6817 -171.9637 11.4659 113.2018 3.5654 -175.7429 -179.243 1.4487 174.9123 -8.8736 -2.4408 173.7734 179.8542 0.5102 0.5441 -178.7999 178.9132 -1.4287 -0.4259 179.2322 -178.9648 0.4459 0.701 -179.8883 1.5164 -174.3244 -179.046 5.1132 -1.806 -177.3103 -85.0034 178.0469 2.5426 94.8495 2.3615 -178.7377 -177.4892 1.4117 69.365 -101.1802 -165.274 -74.0519 -110.7869 78.6679 14.5741 105.7962 0.115 -178.5335 175.68 -2.9686 83.1803 -95.4682 -14.9305 -31.8839 -14.8933 -29.7785 -97.5721 -122.1528 -103.1654 -136.2153 -153.1686 -136.1781 -151.0632 141.1432 116.5625 135.5498 1.0703 -172.7459 179.7198 5.9036 -0.5249 179.4875 173.1659 -6.8217 -163.7257 -41.661 76.8746 22.5233 144.588 -96.8765 -1.2201 179.8659 178.7676 -0.1464 171.4358 -18.1926 45.5053 -12.2657 158.1059 -138.1963 136.6741 -133.6038 -76.1839 -69.0093 -49.1829 -168.1449 11.2236 -74.0013 88.9022 -31.4091 7.8415 -172.7899 101.9851 -95.1114 144.5774 -81.6766 29.6644 100.3793 -148.2797 -176.4053 -65.0643 19.1757 130.5167 50.989 -75.3326 178.8798 -135.657 98.0215 -7.7662 151.5845 25.263 -80.5247 -31.4744 -157.7959 96.4164 -68.9895 164.6889 58.9013 -169.2505 -142.9137 31.8098 46.2577 72.9145 62.9737 89.3105 -95.966 -81.5181 -54.8613 -71.3269 -44.9901 129.7334 144.1813 170.8381 176.202 -47.9303 -2.8602 133.0075 1.387 174.103 -179.5434 -6.8274 -43.7734 134.2356 137.1366 -44.8543 -127.3894 50.6197 63.8809 80.5942 -139.2596 157.7481 118.0478 135.5884 -5.5482 13.2896 -159.3092 177.0465 97.3518 53.6542 73.5938 -124.6877 -105.8499 81.5513 57.907 -21.7877 -65.4853 -45.5457 -104.5254 -123.0555 -82.1658 116.6817 137.3327 160.7623 160.4614 141.9313 -177.1789 21.6685 42.3196 65.7492 124.5244 141.9242 149.02 -144.4839 -176.2285 -164.1883 43.5316 177.2537 -5.9103 -134.5123 -0.7902 176.0457 -177.143 1.0155 0.9003 179.0588 111.3434 -69.2136 -0.1076 179.3354 -176.8631 2.58 -0.1086 179.1234 -178.2493 0.9827 0.9087 -179.5024 -178.5319 1.057 -0.7991 179.6117 179.9711 0.3819 85.5476 92.2418 5.5286 22.3382 -16.9385 -29.2096 116.5975 -69.0661 -69.3595 -45.2306 -50.7178 -23.4025 -108.7537 -176.4618 2.0854 -87.6726 60.1921 66.2463 -21.2807 -11.4312 -42.4097 -57.9851 109.3771 115.4312 27.9042 37.7537 6.7753 -8.8002 -42.8352 -40.567 -24.6589 -16.6623 13.2573 -97.03 -94.7618 -78.8537 -70.8571 -40.9375 -11.503 -2.763 0.7108 29.375 54.5821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 27 S 1 1.00 2.7870000000e+00 1.0000000000e+00 S 1 1.00 1.9650000000e+00 1.0000000000e+00 S 1 1.00 6.2430000000e-01 1.0000000000e+00 S 1 1.00 1.4960000000e-01 1.0000000000e+00 S 1 1.00 4.3600000000e-02 1.0000000000e+00 P 1 1.00 5.9990000000e+00 1.0000000000e+00 P 1 1.00 1.4430000000e+00 1.0000000000e+00 P 1 1.00 5.2640000000e-01 1.0000000000e+00 P 1 1.00 8.9900000000e-02 1.0000000000e+00 P 1 1.00 2.6200000000e-02 1.0000000000e+00 D 2 1.00 6.0910000000e+00 1.7190000000e+00 3.7614600000e-02 5.2004790000e-01 D 1 1.00 6.0560000000e-01 1.0000000000e+00 D 1 1.00 1.8830000000e-01 1.0000000000e+00 F 1 1.00 1.4720000000e+00 1.0000000000e+00 57 58 S 3 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 -1.1604798000e+00 1.4198515000e+00 5.8729050000e-01 S 4 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 3.9300000000e-02 8.2377270000e-01 -1.0709181000e+00 -9.0851220000e-01 1.0774049000e+00 S 1 1.00 1.5100000000e-02 1.0000000000e+00 P 3 1.00 1.4680000000e+00 4.1340000000e-01 1.5360000000e-01 -1.3210330000e-01 6.5724100000e-01 4.7564560000e-01 P 2 1.00 1.4580000000e-01 2.7900000000e-02 -1.6805560000e-01 1.0665746000e+00 P 1 1.00 1.1300000000e-02 1.0000000000e+00 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 28 36 38 42 43 44 45 46 47 55 29 30 31 2 4 7 11 13 15 17 32 33 34 35 39 40 41 48 49 50 51 52 26 37 53 54 56 24 25 6-31G* 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 46 18 F and up 0 1 2 2 2 598.3336444 162.4298290 51.5714771 16.4888260 5.8287656 -0.05631770 -20.12880360 -105.81979230 -42.57333450 -3.61650860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 73.3806304 14.7550438 17.8350204 12.7111477 9.3292063 3.00036510 32.43500930 459.08303830 -868.06290290 514.47260980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 55.6689877 64.2337771 17.6254952 11.9058155 8.5100832 4.95930990 21.17110290 605.05600920 -726.96418460 396.32748830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 49.9994728 39.7477547 11.4321366 9.1790080 7.5624429 3.05087450 22.25065800 674.83576980 -1040.85540480 505.93751470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 6 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 9 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 8 No pseudopotential on this center. 54 8 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 8 No pseudopotential on this center. 57 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 58 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F 2 515 IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 58 58 58 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 C26H19Cs2F3N2O5Pd C1 1 C1 1 C1 1 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 0 849.5147095999998 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0.37200 0.38273 0.38800 0.40032 0.41230 0.42022 0.42709 0.43507 0.45629 0.47187 0.47672 0.47963 0.48346 0.49398 0.49565 0.49910 0.50794 0.51342 0.51885 0.52892 0.53440 0.54457 0.55462 0.56035 0.56134 0.56490 0.57357 0.57690 0.58001 0.58363 0.58486 0.59132 0.59558 0.59614 0.60140 0.60300 0.60533 0.60959 0.61391 0.61927 0.62235 0.62341 0.62780 0.62961 0.63219 0.63566 0.63886 0.64312 0.64539 0.64933 0.65724 0.65907 0.66538 0.66764 0.67046 0.68012 0.68613 0.69372 0.70024 0.70473 0.71320 0.71742 0.72288 0.73066 0.73833 0.74039 0.74394 0.75247 0.75900 0.76548 0.77117 0.78059 0.78471 0.79379 0.80015 0.80683 0.81410 0.81474 0.81784 0.82330 0.82801 0.83118 0.83208 0.83378 0.84300 0.85035 0.85734 0.86474 0.86944 0.87950 0.88612 0.88677 0.89117 0.90584 0.90759 0.91226 0.91807 0.92258 0.92280 0.93795 0.94174 0.95311 0.95667 0.95902 0.96837 0.96883 0.97520 0.97843 0.98503 0.99379 0.99663 1.00531 1.01180 1.01697 1.02405 1.02995 1.03897 1.04777 1.05586 1.06214 1.06847 1.07310 1.08537 1.08871 1.09383 1.09780 1.10803 1.11091 1.11285 1.12094 1.13074 1.13817 1.14353 1.15247 1.15886 1.16576 1.17065 1.17503 1.17671 1.18543 1.18890 1.19121 1.19352 1.20005 1.21191 1.21380 1.22280 1.23149 1.23604 1.24525 1.25131 1.26447 1.26725 1.28160 1.30676 1.30785 1.32459 1.32760 1.33634 1.33990 1.34982 1.35149 1.35366 1.35887 1.36350 1.37683 1.39066 1.39621 1.40071 1.40605 1.40921 1.41153 1.42515 1.42596 1.42817 1.44184 1.45421 1.46068 1.46476 1.46688 1.47267 1.47837 1.48318 1.48861 1.49419 1.49864 1.50058 1.50402 1.50667 1.51395 1.51520 1.52969 1.54616 1.55813 1.57301 1.58047 1.60771 1.61377 1.63966 1.65229 1.66326 1.67526 1.68291 1.70674 1.71663 1.72024 1.72433 1.73239 1.74128 1.74622 1.75795 1.76155 1.77752 1.77990 1.78412 1.79095 1.79927 1.80320 1.80549 1.81345 1.82214 1.82696 1.83160 1.84353 1.85772 1.86283 1.86449 1.87326 1.87877 1.88107 1.88412 1.89230 1.89281 1.89958 1.90291 1.90709 1.90986 1.92073 1.92362 1.93260 1.94418 1.94717 1.95111 1.95748 1.96199 1.96405 1.97183 1.98424 1.99205 2.01385 2.01641 2.02364 2.02919 2.03193 2.03558 2.03891 2.04056 2.04649 2.05514 2.06416 2.06870 2.07208 2.07850 2.08063 2.09304 2.10532 2.10986 2.11832 2.12289 2.12393 2.12944 2.13411 2.14292 2.14915 2.15486 2.16645 2.16707 2.17173 2.17823 2.18126 2.19163 2.19707 2.20588 2.20738 2.21713 2.23128 2.23381 2.23844 2.24681 2.26340 2.27421 2.28137 2.28988 2.29322 2.29632 2.30063 2.30788 2.32702 2.33465 2.34258 2.34654 2.35282 2.37444 2.38135 2.41292 2.42445 2.44282 2.45080 2.46960 2.49739 2.50211 2.53024 2.53880 2.55216 2.56149 2.56861 2.57029 2.58989 2.59582 2.60048 2.60594 2.60816 2.61287 2.61694 2.62868 2.63235 2.63584 2.63648 2.63959 2.64303 2.64901 2.65808 2.67437 2.67724 2.68338 2.68783 2.70188 2.71035 2.71860 2.73390 2.74289 2.75002 2.75714 2.75946 2.76854 2.77161 2.77564 2.78587 2.79335 2.80988 2.81732 2.83941 2.84111 2.85706 2.89694 2.91075 2.92096 2.94153 2.95148 2.96477 3.00089 3.02006 3.04610 3.05337 3.06533 3.06907 3.07285 3.07913 3.10470 3.13168 3.13693 3.14285 3.14688 3.16546 3.18507 3.18948 3.22381 3.27635 3.32287 3.33129 3.39847 3.43650 3.49514 23.63887 23.78142 23.86930 44.58430 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 C H C H C C H C C C H C H C H C H C C C C C C N N O Pd C F F F H H H H C O C H H H C C C C C C H H H H H O O C O Cs Cs -0.255175 0.169337 -0.140520 0.174936 0.509712 -0.253650 0.164556 0.303144 0.284181 -0.190738 0.196332 -0.139612 0.204319 -0.179022 0.205579 0.038457 0.206704 -0.005353 -0.212295 -0.196847 -0.055844 -0.182714 -0.185999 -0.605083 -0.511844 -0.606846 0.192689 0.941146 -0.326457 -0.323494 -0.326410 0.170422 0.182132 0.178098 0.165687 0.431513 -0.653608 -0.597097 0.098930 0.436719 0.141359 0.096765 -0.286732 -0.193151 -0.141136 -0.165366 -0.181646 0.264213 0.166034 0.184322 0.168807 0.168145 -0.642249 -0.605226 0.714272 -0.679794 0.820659 0.864738 -0.00000 2.6420 3.1736 3.2682 5.2662 -255.5038 -224.3603 -269.4605 -17.7360 13.4014 -19.5984 -5.7289 25.4146 -19.6857 -17.7360 13.4014 -19.5984 258.4172 417.7155 141.6402 -17.1241 200.4294 16.9498 4.8233 -23.5653 -24.4632 -75.4521 -13337.5109 -6406.1617 -6354.5613 -224.5590 14.1066 -123.9275 -37.0063 56.8658 -261.9839 -2832.1674 -3223.9106 -2157.2145 -19.7254 -52.1467 -23.1489 C26H19Cs2F3N2O5Pd C1 1 C1 1 C1 1 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 0 849.5147095999998 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,25,24,26;38,47,45,46,43,44,36,42,37;18,19,23,20,22,21,28,29,30,31;55,56,53,54;57;58;27/E:;(3,4)(5,6);(2,3)(4,5)(8,9,10);(3,4);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;1.2,2.3,3.3,4.3,5.3,6.3;1.3,3.1,4-1;;;/rA:58nC3HC3HCC3HC3C3C3HC3HC3HC3HC3CC3C3C3C3NNOPdCFFFHHHHC3O4C3HHHC3C3C3C3C3C3HHHHHO3OCO3Cs5Cs5/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;;s18;s19;s20;s21;s18s22;s5s8;s9s16;s5;s18s24s25;s21;s28;s28;s28;s23;s22;s20;s19;;s27s36;s36;s38;;s38;s36;s42;s42;s43;s44;s45s46;s43;s44;s45;s46;s47;;;s53s54;s40s55;s19s37s53s54s55;s5s26s37s53s56;/rC:5.1616,-.502,-.5189;5.8534,.1962,-.988;5.5946,-1.5158,.2882;6.657,-1.6393,.4993;3.7594,-.3269,-.8199;4.6672,-2.4216,.8306;5.0085,-3.2518,1.4404;3.3269,-2.2222,.5501;2.2994,-3.1791,1.0072;2.6093,-4.3513,1.7007;3.6378,-4.5633,1.9764;1.6112,-5.2531,2.0265;1.855,-6.1669,2.5648;.304,-4.9785,1.6442;-.5134,-5.6612,1.8598;.0509,-3.7935,.9763;-.9573,-3.5268,.6719;-1.2998,-1.1621,-.0027;-1.902,-1.1154,1.2647;-3.2865,-1.1601,1.3984;-4.0946,-1.255,.2638;-3.5114,-1.3273,-1.0002;-2.1241,-1.2935,-1.127;2.8717,-1.1899,-.2;1.0126,-2.9066,.6761;3.356,.5726,-1.582;.6804,-1.0381,-.1724;-5.5711,-1.137,.4195;-6.2451,-1.5804,-.6465;-6.0299,-1.7972,1.4904;-5.936,.1551,.5938;-1.6848,-1.3533,-2.1227;-4.1385,-1.4098,-1.887;-3.7416,-1.0989,2.3876;-1.2918,-.9696,2.1572;.0692,1.47,-1.8637;.394,.9556,-.7044;-.1529,2.8101,-2.018;-.0442,3.5017,-1.1788;1.2933,.2803,3.165;-.3288,3.2426,-2.9998;-.0849,.5754,-3.0493;.8458,-.438,-3.3015;-1.1843,.709,-3.9038;.6668,-1.3049,-4.3749;-1.3636,-.1599,-4.9757;-.441,-1.1763,-5.2096;1.7345,-.4975,-2.6726;-1.9208,1.4876,-3.7024;1.4052,-2.0829,-4.5662;-2.2332,-.0505,-5.6231;-.5817,-1.8622,-6.0441;.2657,2.9617,2.3221;-.7388,1.1078,3.1343;.2307,1.8018,2.7744;1.4867,1.1786,2.8562;-2.2919,2.2379,.6912;2.6592,2.7238,.4112;/R:/0/N:38,47,45,46,12,14,3,43,44,10,6,22,23,1,16,20,36,42,21,19,9,8,18,5,28,55,57,58,29,30,31,25,24,26,54,56,53,37,27/E:(3,4)(8,9)(29,30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,27.5,28.5,36.3,37.3,38.4 0.0785615 0.0548252 0.0468497 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 641 641 641 641 MxSgAt= 58 MxSgA2= 58. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 640 640 640 640 MxSgAt= 58 MxSgA2= 58. 1 Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) Direct CPHF calculation. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 55. 18244 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. 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= 700000000 NMat= 174 IRICut= 435 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 171 vectors produced by pass 0 Test12= 6.75D-14 1.00D-09 XBig12= 1.56D-01 1.06D-01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 6.75D-14 1.00D-09 XBig12= 3.20D-02 3.05D-02. 171 vectors produced by pass 2 Test12= 6.75D-14 1.00D-09 XBig12= 3.38D-04 2.83D-03. 171 vectors produced by pass 3 Test12= 6.75D-14 1.00D-09 XBig12= 3.36D-06 1.99D-04. 171 vectors produced by pass 4 Test12= 6.75D-14 1.00D-09 XBig12= 1.99D-08 1.42D-05. 171 vectors produced by pass 5 Test12= 6.75D-14 1.00D-09 XBig12= 6.76D-11 4.92D-07. 117 vectors produced by pass 6 Test12= 6.75D-14 1.00D-09 XBig12= 1.60D-13 2.81D-08. 1 vectors produced by pass 7 Test12= 6.75D-14 1.00D-09 XBig12= 2.94D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1144 with 177 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 661.971 -54.734 506.162 -3.282 -31.809 545.743 1.03943647e+00 1.24860736e+00 1.28581059e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 6 1 6 1 6 6 1 6 6 6 1 6 1 6 1 6 1 6 6 6 6 6 6 7 7 8 46 6 9 9 9 1 1 1 1 6 8 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 8 8 6 8 55 55 0.001037946 0.001594713 0.001509572 0.000189372 -0.000146431 -0.000597862 -0.004370485 -0.003019952 0.000764220 0.002673334 0.001710794 -0.000101560 0.000008125 -0.000880901 -0.002135079 0.000601349 -0.000275982 -0.001474547 -0.000074890 0.000270835 0.000633006 0.000489636 -0.000417715 -0.002595086 0.001987579 0.001035048 0.003867308 -0.002662102 -0.001447178 -0.004326584 0.000993676 0.000149425 0.000488252 0.001734674 0.001052170 0.001476112 -0.000055314 0.000006376 0.000236732 -0.000023023 -0.000626965 -0.000403198 -0.000158876 -0.000052543 -0.000158411 -0.001745872 0.000221306 -0.000477761 -0.000636068 -0.000200862 0.000094953 0.001278663 0.001235361 -0.002213479 -0.001665203 0.002106520 0.000454140 0.000432125 0.001308495 -0.002533160 -0.000409047 -0.001838116 0.002308745 0.001064028 0.001170434 -0.001263016 0.000373011 -0.001315480 0.001355877 -0.001052117 0.001745817 0.003313645 0.000629491 -0.001235355 0.000446745 0.000468953 0.000300026 0.000118446 -0.000746562 0.002056961 -0.003575438 0.002518736 -0.002187153 0.002614793 -0.001673253 0.001771813 -0.000648891 0.000086536 0.000094113 -0.001831999 -0.000829654 -0.000235929 -0.000095375 0.000228109 0.000541262 -0.000335959 -0.000162566 0.000016471 0.000001892 -0.000815906 -0.000892971 0.001020995 0.000591526 -0.001605221 0.000632707 0.002102907 0.000959267 0.002844501 0.000134089 -0.000417016 0.001028981 -0.002038406 -0.001229250 -0.001825072 0.000060922 -0.001106729 -0.000033103 0.000033674 -0.000040744 -0.000093013 -0.000425455 -0.000147046 -0.001075638 -0.004872978 -0.000383519 -0.000865107 0.002906333 0.002094161 0.000934771 0.001947105 0.000755626 -0.000174510 -0.001121594 -0.002512104 0.001244790 -0.000750839 -0.002788632 0.000610335 0.000728705 0.003064197 -0.000250333 0.000548635 -0.000174633 0.000283543 -0.000524845 -0.000367013 0.000092509 0.001357591 0.000213585 0.000505626 -0.000537359 0.000593449 -0.000186708 -0.000012589 -0.000543581 -0.000026805 0.000556726 -0.001229682 -0.000739184 0.003891264 -0.000578688 -0.001317817 -0.003520380 0.001945931 0.002314252 -0.000911524 -0.000247545 0.000180936 0.000283369 -0.000250576 -0.000044671 -0.000141280 0.000381353 0.000020980 0.004872978 0.001466443 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -1952.98157626857 -1952.98157735936 -0.000001090787 -1952.98157736717 -0.000000007812 -1952.98157737786 -0.000000010685 -1952.98157738015 -0.000000002295 -1952.98157738009 0.000000000063 -1952.98157738021 -0.000000000125 -1952.98157738 7 1.831944610458e+03 -1.438417490549e+04 5.675373060765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884028822 LenY= 12883605672 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT123968S 2025-05-12T11:54:31.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 36 37 38 42 43 44 45 46 47 53 54 55 56 57 58 C C C C C C C C C C C C C C C C N N O Pd C F F F C O C C C C C C C O O C O Cs Cs -0.085838 0.034415 0.509712 -0.089094 0.303144 0.284181 0.005594 0.064708 0.026557 0.245161 -0.005353 -0.046607 -0.018749 -0.055844 -0.000582 -0.015577 -0.605083 -0.511844 -0.606846 0.192689 0.941146 -0.326457 -0.323494 -0.326410 0.431513 -0.653608 -0.356808 0.096765 -0.022519 -0.027117 0.043186 0.003441 -0.013501 -0.642249 -0.605226 0.714272 -0.243075 0.820659 0.864738 -0.00000 -24.82074 -24.81794 -24.81510 -19.21044 -19.18582 -19.15123 -19.14263 -19.14241 -14.45869 -14.39247 -10.49870 -10.34910 -10.31649 -10.31481 -10.30329 -10.29170 -10.28744 -10.28290 -10.27316 -10.27075 -10.26241 -10.25699 -10.25581 -10.25356 -10.24630 -10.24297 -10.24018 -10.23958 -10.23850 -10.23823 -10.23794 -10.23703 -10.23527 -10.23153 -10.22721 -10.19457 -3.32290 -2.06882 -2.06225 -2.03282 -1.34492 -1.26092 -1.25436 -1.07161 -1.00893 -0.99987 -0.98983 -0.97574 -0.96780 -0.95838 -0.94337 -0.91932 -0.87170 -0.85174 -0.83561 -0.80581 -0.79950 -0.78357 -0.76106 -0.75441 -0.73945 -0.73483 -0.70560 -0.70099 -0.67134 -0.66001 -0.62617 -0.62429 -0.61333 -0.60777 -0.60591 -0.60005 -0.59491 -0.59268 -0.56433 -0.55552 -0.54984 -0.53750 -0.52067 -0.50189 -0.49914 -0.49173 -0.48986 -0.48891 -0.48661 -0.48484 -0.48246 -0.48072 -0.47929 -0.47769 -0.47454 -0.47236 -0.46221 -0.46157 -0.45280 -0.45070 -0.44909 -0.44827 -0.44344 -0.44296 -0.44028 -0.43655 -0.43119 -0.42364 -0.42322 -0.42141 -0.41949 -0.41520 -0.41444 -0.41037 -0.40733 -0.40218 -0.38997 -0.38768 -0.38561 -0.37389 -0.37093 -0.36707 -0.36514 -0.35773 -0.35487 -0.34277 -0.34188 -0.34007 -0.33761 -0.32921 -0.32701 -0.30004 -0.29198 -0.28746 -0.27864 -0.27743 -0.27011 -0.26408 -0.25755 -0.25140 -0.25108 -0.24793 -0.24288 -0.24116 -0.23455 -0.22854 -0.22159 -0.21982 -0.19889 -0.18898 -0.05744 -0.03930 -0.03684 -0.03132 -0.02808 -0.02605 -0.02213 -0.01869 -0.01556 -0.00757 -0.00505 -0.00102 0.00724 0.01410 0.01697 0.01788 0.02118 0.03088 0.03931 0.04684 0.05337 0.05526 0.05536 0.06550 0.08249 0.08333 0.09774 0.10292 0.11061 0.12242 0.12924 0.13314 0.13516 0.14551 0.14857 0.15260 0.15753 0.16651 0.16877 0.17433 0.17816 0.18583 0.18814 0.18963 0.19466 0.19601 0.19877 0.20313 0.20825 0.21383 0.21609 0.22997 0.23686 0.23909 0.24519 0.24565 0.24991 0.25512 0.26960 0.27648 0.28488 0.29056 0.29218 0.29758 0.30175 0.30347 0.32323 0.32494 0.32692 0.33139 0.33334 0.34644 0.34972 0.35542 0.36681 0.38231 0.38601 0.39146 0.40815 0.41627 0.41721 0.42720 0.44055 0.46304 0.46661 0.46865 0.47949 0.49149 0.49582 0.49636 0.50318 0.51143 0.51543 0.52060 0.52563 0.54055 0.54563 0.55733 0.55789 0.55879 0.56424 0.56985 0.57461 0.57737 0.58149 0.58520 0.59360 0.59577 0.59787 0.60034 0.60186 0.61002 0.61059 0.61548 0.61692 0.61906 0.62367 0.62874 0.63002 0.63069 0.63164 0.63463 0.64263 0.64523 0.64914 0.65198 0.65527 0.65966 0.66596 0.67213 0.67490 0.68279 0.68688 0.68931 0.69521 0.70364 0.71039 0.71407 0.71914 0.72631 0.72921 0.73532 0.73917 0.73995 0.75289 0.75633 0.76688 0.77065 0.78319 0.78917 0.80351 0.80549 0.81256 0.81896 0.82057 0.82384 0.82581 0.82944 0.83091 0.84315 0.84560 0.85615 0.86084 0.86636 0.87432 0.87491 0.88119 0.88669 0.89414 0.90131 0.90347 0.91103 0.91970 0.92546 0.93542 0.94137 0.94476 0.95185 0.96244 0.97307 0.97493 0.98037 0.98393 0.98609 0.99835 1.00582 1.00727 1.01535 1.01623 1.02563 1.02836 1.03312 1.03898 1.04623 1.04865 1.06667 1.06875 1.07202 1.07390 1.08115 1.08869 1.10231 1.10557 1.11920 1.12420 1.12907 1.13692 1.14182 1.15308 1.15672 1.15973 1.16557 1.16741 1.17638 1.17902 1.18340 1.18699 1.19077 1.19458 1.20473 1.21371 1.21973 1.22865 1.23122 1.23728 1.24306 1.24902 1.26211 1.26495 1.28267 1.29182 1.30149 1.30745 1.32129 1.32511 1.34093 1.34261 1.34722 1.35120 1.36846 1.37256 1.39539 1.39659 1.39809 1.41182 1.41297 1.41859 1.42203 1.43249 1.43978 1.44274 1.44914 1.45675 1.45925 1.46305 1.46695 1.47177 1.47461 1.47782 1.48531 1.49607 1.50108 1.50358 1.50970 1.51256 1.51560 1.52371 1.54060 1.54436 1.55707 1.56474 1.59471 1.60249 1.62399 1.65365 1.65848 1.66720 1.68154 1.68502 1.70393 1.71038 1.71488 1.72302 1.73368 1.74252 1.75185 1.75927 1.76407 1.77706 1.78941 1.79417 1.79819 1.80386 1.81173 1.81468 1.81854 1.82879 1.83360 1.84512 1.85391 1.86333 1.86631 1.87293 1.87690 1.88149 1.88848 1.89147 1.89224 1.90180 1.90583 1.90709 1.90753 1.91701 1.92155 1.92825 1.94252 1.94623 1.94886 1.95291 1.95890 1.96952 1.97473 1.98148 1.98684 1.99711 2.00209 2.01235 2.01890 2.02282 2.03119 2.03706 2.04284 2.04425 2.05020 2.05248 2.06039 2.06756 2.07573 2.07748 2.08317 2.09945 2.10706 2.10949 2.11764 2.12037 2.12607 2.13242 2.13504 2.13782 2.14540 2.15019 2.15761 2.16039 2.17764 2.18030 2.18466 2.18913 2.19433 2.20985 2.21026 2.21575 2.21655 2.23320 2.24119 2.25249 2.25948 2.27404 2.28009 2.29168 2.29210 2.29805 2.30319 2.30750 2.32131 2.33169 2.34949 2.34976 2.35606 2.37322 2.41461 2.42295 2.42739 2.45980 2.47488 2.49424 2.50372 2.51434 2.52737 2.53621 2.54405 2.56197 2.57139 2.58518 2.58719 2.59032 2.59784 2.60164 2.60689 2.60975 2.62633 2.63095 2.63341 2.64004 2.64722 2.64820 2.65112 2.65654 2.65893 2.67298 2.68665 2.69919 2.70015 2.70988 2.71406 2.73451 2.74276 2.74464 2.75995 2.76282 2.76645 2.77652 2.77977 2.79271 2.79277 2.79916 2.80043 2.82014 2.83346 2.87228 2.88844 2.90469 2.93386 2.94197 2.95103 2.95526 2.99112 2.99791 3.01860 3.04316 3.05308 3.06681 3.07002 3.08488 3.09668 3.10178 3.12675 3.13759 3.14311 3.17110 3.17160 3.19382 3.23195 3.30227 3.33058 3.34408 3.40620 3.42051 3.50641 23.61698 23.77381 23.84452 44.73144 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 C H C H C C H C C C H C H C H C H C C C C C C N N O Pd C F F F H H H H C O C H H H C C C C C C H H H H H O O C O Cs Cs -0.267808 0.165266 -0.136950 0.174617 0.516732 -0.258610 0.163956 0.323505 0.304382 -0.193550 0.195929 -0.136476 0.201989 -0.183061 0.202667 0.057163 0.210395 -0.057693 -0.233907 -0.215850 -0.068711 -0.190341 -0.193047 -0.611511 -0.555557 -0.606956 0.341202 0.945276 -0.319403 -0.319972 -0.324908 0.171499 0.187149 0.194576 0.198401 0.422956 -0.648589 -0.584930 0.102957 0.438240 0.153122 0.035996 -0.154593 -0.202011 -0.187254 -0.178823 -0.169400 0.219685 0.155609 0.170811 0.163026 0.163352 -0.645169 -0.610710 0.718510 -0.690585 0.804995 0.842412 -0.00000 8.00164585e-01 -2.24631935e-01 5.60053172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0338 -0.5710 1.4235 2.5473 -247.2984 -210.8682 -284.6294 -12.1161 19.2893 -16.6363 0.3002 36.7305 -37.0307 -12.1161 19.2893 -16.6363 186.2339 199.6860 52.3384 66.5152 192.8699 82.5399 -39.7255 -4.8786 104.1624 -25.8884 -13274.9708 -6483.0421 -6496.9110 -31.6753 180.9559 132.7113 -262.0165 90.4162 229.4337 -2963.0205 -3240.8308 -2289.3613 56.3209 104.6698 -7.3243 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opt freq 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 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 12 12 12 12 12 12 14 14 16 106 12 19 19 19 1 1 1 1 12 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 16 16 12 16 133 133 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 105.9032000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 15.9949146 132.9054290 132.9054290 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 0 0 0 0 0 0 2 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 5.6000000 237.3600000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 5.6000000 0.0000000 0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/265541/Gau-390033.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 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 35 36 36 36 36 37 37 38 38 38 39 40 42 42 43 43 44 44 45 45 46 46 47 53 53 53 54 54 55 55 55 56 2 3 5 4 6 24 26 58 7 8 9 24 10 25 11 12 13 14 15 16 17 25 19 23 27 20 35 57 21 34 22 28 23 33 32 27 58 27 58 37 43 58 29 30 31 57 37 38 42 57 57 58 39 41 57 57 56 43 44 45 48 46 49 47 50 47 51 52 55 57 58 55 57 56 57 58 58 1.0891 1.3662 1.4448 1.0901 1.4053 1.3846 1.246 3.4688 1.0852 1.3838 1.4765 1.3548 1.3968 1.3564 1.0857 1.384 1.0881 1.3894 1.0866 1.3836 1.0865 1.3423 1.404 1.4003 1.9913 1.3916 1.0909 3.4243 1.3961 1.0906 1.3939 1.4894 1.3935 1.0893 1.0899 2.1967 3.9668 2.0788 3.0143 2.0832 3.1904 4.2905 1.337 1.3392 1.3539 3.6657 1.3092 1.3672 1.4932 3.5626 3.2873 3.0826 1.0928 1.0871 3.4989 3.1853 0.9695 1.3989 1.3988 1.3913 1.0903 1.3915 1.0905 1.393 1.0896 1.3925 1.0896 1.0894 1.2455 3.1184 3.072 1.2454 3.1078 1.4044 3.3005 3.5118 3.1209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 2 2 3 1 1 4 1 1 1 24 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 19 19 23 18 18 18 20 20 19 19 21 20 20 22 21 21 23 18 18 22 5 5 8 8 9 9 16 18 18 18 18 24 24 24 25 25 25 37 43 21 21 21 29 29 30 37 37 38 42 27 27 36 57 36 36 39 41 36 36 43 27 27 27 42 42 45 42 42 46 43 43 47 44 44 47 45 45 46 57 53 53 54 54 56 57 40 40 19 19 19 19 19 19 19 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 38 38 38 39 39 39 53 5 5 5 5 5 24 24 24 24 24 26 26 26 26 26 27 27 27 37 37 37 53 1 1 1 3 3 3 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 36 36 36 36 37 37 37 37 38 38 38 38 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 53 55 55 55 55 55 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 3 5 5 4 6 6 24 26 58 26 7 8 8 9 24 24 10 25 25 11 12 12 13 14 14 15 16 16 17 25 25 23 27 27 20 35 57 35 57 21 34 34 22 28 28 23 33 33 22 32 32 8 27 27 58 16 27 27 25 37 43 58 25 37 43 37 43 58 43 58 29 30 31 30 31 31 38 42 42 57 36 57 58 58 39 41 41 57 43 44 44 42 45 48 45 48 48 46 49 49 47 50 50 47 51 51 46 52 52 58 54 56 56 58 57 58 55 58 36 37 38 39 53 54 55 36 37 38 39 53 54 55 39 53 54 55 38 39 53 54 55 53 54 55 53 54 55 54 27 37 53 55 56 26 37 53 55 56 27 37 53 55 56 53 55 56 53 55 56 56 121.9309 116.6759 121.3733 120.4861 119.81 119.6933 116.9594 121.9474 109.9068 121.0805 120.1604 117.9127 121.9244 121.189 123.1898 115.5572 122.9009 117.0252 120.0177 120.0044 120.2469 119.7451 120.1356 119.0068 120.8543 121.9379 118.3062 119.755 121.0141 122.8823 116.1012 118.3908 120.0922 121.5169 120.8184 120.2014 85.9976 118.8308 86.232 119.9997 120.0322 119.9544 119.8856 118.9136 120.9054 119.8511 120.0891 120.0598 121.013 120.0963 118.8818 120.4945 127.0175 112.3855 133.1923 119.493 115.5831 124.8042 93.907 86.8268 98.4458 120.1084 77.5032 101.5413 87.0746 170.5349 124.1327 131.2128 64.9525 86.8226 112.9666 112.5908 110.874 107.5416 106.4567 105.9755 121.6927 119.5563 118.7445 129.0591 129.5141 112.1623 106.1042 102.8846 121.1655 121.2059 117.2473 131.7139 120.5593 120.5925 118.8189 85.6978 129.2584 57.7433 120.3187 118.5465 121.0574 120.8129 119.0954 120.066 120.4705 119.5489 119.9782 119.9858 119.8627 120.1471 119.582 120.2378 120.1789 107.2006 130.2207 114.1584 115.6011 151.5316 141.1577 93.9621 104.5544 141.5645 80.4196 66.1759 102.7229 113.9861 92.655 56.996 71.2071 85.2605 66.7678 106.6169 112.919 76.7147 39.742 54.791 36.5668 83.1977 98.8695 85.2753 40.1445 47.8539 69.0529 77.5012 65.9177 82.2777 111.2645 92.4704 68.6683 104.6652 83.3195 42.5589 47.6923 66.431 122.4118 103.1355 87.81 35.078 54.3856 102.3566 83.2056 69.6578 52.4769 61.3913 130.2929 114.6741 104.5692 78.0634 62.7669 59.9464 72.362 65.4669 73.9463 42.1248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A171 A172 18 18 27 27 24 24 25 25 -1 -2 171.4102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6314 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 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 26 26 1 1 1 1 1 3 3 7 7 6 6 24 24 6 6 6 9 9 9 8 8 25 25 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 23 23 23 27 27 27 19 19 27 27 19 19 19 19 23 23 23 23 18 18 35 35 57 57 18 18 18 18 18 18 18 20 20 20 20 20 20 20 19 19 34 34 20 20 28 28 20 20 20 22 22 22 21 21 33 33 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 16 16 16 16 16 18 18 24 24 25 25 43 43 18 18 18 24 24 24 25 25 25 37 37 37 58 58 58 18 18 18 18 18 25 25 25 25 25 43 43 43 43 43 38 38 42 42 37 37 42 42 37 37 38 38 57 57 42 42 42 42 42 42 27 27 27 27 27 27 27 58 58 58 58 58 58 58 36 36 36 36 36 36 57 57 57 57 57 57 41 41 41 41 41 41 36 36 36 44 44 44 36 36 43 43 27 27 42 42 48 48 42 42 49 49 43 43 50 50 44 44 51 51 58 58 58 58 58 58 58 57 57 57 57 57 57 53 54 57 56 56 56 56 56 56 58 58 58 58 58 58 54 54 54 54 54 57 57 57 57 57 40 40 40 40 40 40 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 3 3 3 3 5 5 5 5 5 5 6 6 6 6 24 24 24 24 58 58 58 58 58 8 8 8 8 9 9 9 9 24 24 24 24 24 24 10 10 10 10 25 25 25 25 12 12 12 12 14 14 14 14 16 16 16 16 25 25 25 25 19 19 19 19 19 19 23 23 23 23 27 27 27 27 27 27 27 27 20 20 20 20 20 20 57 57 57 57 57 57 57 57 57 57 57 57 57 57 21 21 21 21 22 22 22 22 28 28 28 28 28 28 23 23 23 23 27 27 27 27 27 27 58 58 58 58 58 27 27 27 27 27 27 27 27 27 27 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 37 37 37 37 38 38 38 38 42 42 42 42 42 42 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 57 57 57 57 57 57 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 57 57 57 57 57 57 57 58 58 58 58 58 58 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 4 6 4 6 24 26 58 24 26 58 7 8 7 8 8 27 8 27 27 37 53 55 56 9 24 9 24 10 25 10 25 5 27 58 5 27 58 11 12 11 12 16 27 16 27 13 14 13 14 15 16 15 16 17 25 17 25 9 27 9 27 20 35 57 20 35 57 22 32 22 32 25 37 43 58 25 37 43 58 21 34 21 34 21 34 36 37 38 39 53 54 55 36 37 38 39 53 54 55 22 28 22 28 23 33 23 33 29 30 31 29 30 31 18 32 18 32 25 37 43 25 37 43 26 37 53 55 56 18 24 37 43 58 18 24 37 43 58 36 57 36 57 36 57 36 57 42 45 48 42 45 48 42 45 48 42 45 48 42 45 48 5 26 53 55 56 5 26 53 55 56 5 26 53 55 56 27 58 27 58 39 41 39 41 43 44 43 44 43 44 19 35 39 53 54 55 19 35 38 39 53 54 55 19 35 38 39 53 54 55 5 24 26 53 55 56 5 24 26 53 55 56 19 35 37 53 54 55 27 45 48 27 45 48 46 49 46 49 47 50 47 50 47 50 47 51 47 51 46 52 46 52 45 52 45 52 19 35 36 37 38 39 54 5 24 26 27 37 56 40 40 40 19 35 36 37 38 39 19 35 36 37 38 39 5 24 26 27 37 5 24 26 27 37 5 24 26 27 37 53 1.1859 -177.6242 179.5117 0.7016 -178.41 0.3042 -64.4493 3.1801 -178.1057 117.1408 177.596 -1.8329 -1.2236 179.3475 -5.9982 170.0294 175.2757 -8.6967 -149.4526 -172.8858 -124.8415 -117.4259 -99.4593 175.9004 -1.0587 -3.5179 179.5231 -2.2174 -179.4877 174.9619 -2.3084 5.1529 -171.4175 -69.6817 -171.9637 11.4659 113.2018 3.5654 -175.7429 -179.243 1.4487 174.9123 -8.8736 -2.4408 173.7734 179.8542 0.5102 0.5441 -178.7999 178.9132 -1.4287 -0.4259 179.2322 -178.9648 0.4459 0.701 -179.8883 1.5164 -174.3244 -179.046 5.1132 -1.806 -177.3103 -85.0034 178.0469 2.5426 94.8495 2.3615 -178.7377 -177.4892 1.4117 69.365 -101.1802 -165.274 -74.0519 -110.7869 78.6679 14.5741 105.7962 0.115 -178.5335 175.68 -2.9686 83.1803 -95.4682 -14.9305 -31.8839 -14.8933 -29.7785 -97.5721 -122.1528 -103.1654 -136.2153 -153.1686 -136.1781 -151.0632 141.1432 116.5625 135.5498 1.0703 -172.7459 179.7198 5.9036 -0.5249 179.4875 173.1659 -6.8217 -163.7257 -41.661 76.8746 22.5233 144.588 -96.8765 -1.2201 179.8659 178.7676 -0.1464 171.4358 -18.1926 45.5053 -12.2657 158.1059 -138.1963 136.6741 -133.6038 -76.1839 -69.0093 -49.1829 -168.1449 11.2236 -74.0013 88.9022 -31.4091 7.8415 -172.7899 101.9851 -95.1114 144.5774 -81.6766 29.6644 100.3793 -148.2797 -176.4053 -65.0643 19.1757 130.5167 50.989 -75.3326 178.8798 -135.657 98.0215 -7.7662 151.5845 25.263 -80.5247 -31.4744 -157.7959 96.4164 -68.9895 164.6889 58.9013 -169.2505 -142.9137 31.8098 46.2577 72.9145 62.9737 89.3105 -95.966 -81.5181 -54.8613 -71.3269 -44.9901 129.7334 144.1813 170.8381 176.202 -47.9303 -2.8602 133.0075 1.387 174.103 -179.5434 -6.8274 -43.7734 134.2356 137.1366 -44.8543 -127.3894 50.6197 63.8809 80.5942 -139.2596 157.7481 118.0478 135.5884 -5.5482 13.2896 -159.3092 177.0465 97.3518 53.6542 73.5938 -124.6877 -105.8499 81.5513 57.907 -21.7877 -65.4853 -45.5457 -104.5254 -123.0555 -82.1658 116.6817 137.3327 160.7623 160.4614 141.9313 -177.1789 21.6685 42.3196 65.7492 124.5244 141.9242 149.02 -144.4839 -176.2285 -164.1883 43.5316 177.2537 -5.9103 -134.5123 -0.7902 176.0457 -177.143 1.0155 0.9003 179.0588 111.3434 -69.2136 -0.1076 179.3354 -176.8631 2.58 -0.1086 179.1234 -178.2493 0.9827 0.9087 -179.5024 -178.5319 1.057 -0.7991 179.6117 179.9711 0.3819 85.5476 92.2418 5.5286 22.3382 -16.9385 -29.2096 116.5975 -69.0661 -69.3595 -45.2306 -50.7178 -23.4025 -108.7537 -176.4618 2.0854 -87.6726 60.1921 66.2463 -21.2807 -11.4312 -42.4097 -57.9851 109.3771 115.4312 27.9042 37.7537 6.7753 -8.8002 -42.8352 -40.567 -24.6589 -16.6623 13.2573 -97.03 -94.7618 -78.8537 -70.8571 -40.9375 -11.503 -2.763 0.7108 29.375 54.5821 135.8465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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. 0.00079 0.00126 0.00185 0.00220 0.00228 0.00242 0.00244 0.00303 0.00334 0.00351 0.00367 0.00466 0.00542 0.00559 0.00577 0.00670 0.00739 0.00783 0.00862 0.00879 0.00935 0.01027 0.01081 0.01138 0.01229 0.01288 0.01329 0.01335 0.01353 0.01395 0.01447 0.01456 0.01538 0.01571 0.01599 0.01631 0.01689 0.01743 0.01760 0.01867 0.01904 0.01955 0.01988 0.02002 0.02041 0.02060 0.02143 0.02179 0.02194 0.02201 0.02229 0.02320 0.02354 0.02384 0.02408 0.02525 0.02585 0.02612 0.02668 0.02693 0.02764 0.02837 0.02895 0.03131 0.03375 0.03780 0.03834 0.04284 0.04749 0.05551 0.05697 0.05975 0.06252 0.07427 0.07808 0.09580 0.09683 0.09865 0.10224 0.10490 0.10598 0.10750 0.10858 0.11471 0.11569 0.11670 0.11722 0.11834 0.11947 0.11999 0.12094 0.12498 0.12562 0.12629 0.12748 0.12820 0.13536 0.14051 0.14167 0.16196 0.17497 0.17798 0.18699 0.18736 0.18858 0.19128 0.19387 0.19486 0.19800 0.21983 0.22604 0.24759 0.24875 0.25441 0.26239 0.26528 0.26650 0.26783 0.27940 0.29049 0.30335 0.30560 0.30953 0.31343 0.34732 0.35230 0.35277 0.35505 0.35522 0.35617 0.35638 0.35667 0.35745 0.35790 0.35829 0.35984 0.36320 0.36388 0.36545 0.36553 0.36593 0.37116 0.37406 0.38236 0.39879 0.40270 0.40423 0.40998 0.42313 0.42597 0.43148 0.43609 0.44435 0.45431 0.46808 0.47118 0.47798 0.48214 0.49504 0.50306 0.51127 0.51711 0.51887 0.52953 0.54434 0.55981 0.58803 0.62618 Angle between quadratic step and forces= 75.38 degrees. 1 2 0.00027135 0.00000004 0.00000002 0.00000001 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 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 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 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 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 2.05813 2.58178 2.73037 2.06003 2.65564 2.61652 2.35462 6.55499 2.05074 2.61498 2.79023 2.56017 2.63962 2.56328 2.05161 2.61545 2.05626 2.62566 2.05338 2.61455 2.05314 2.53650 2.65308 2.64614 3.76309 2.62981 2.06145 6.47098 2.63830 2.06102 2.63412 2.81451 2.63342 2.05842 2.05971 4.15121 7.49625 3.92832 5.69616 3.93675 6.02894 8.10784 2.52650 2.53064 2.55844 6.92718 2.47405 2.58357 2.82177 6.73234 6.21201 5.82532 2.06511 2.05439 6.61189 6.01934 1.83205 2.64345 2.64327 2.62926 2.06029 2.62947 2.06077 2.63240 2.05899 2.63138 2.05903 2.05861 2.35372 5.89301 5.80526 2.35355 5.87282 2.65397 6.23713 6.63628 5.89767 2.12810 2.03638 2.11836 2.10288 2.09108 2.08904 2.04133 2.12838 1.91824 2.11325 2.09719 2.05796 2.12798 2.11515 2.15007 2.01685 2.14503 2.04247 2.09470 2.09447 2.09870 2.08995 2.09676 2.07706 2.10931 2.12822 2.06483 2.09012 2.11209 2.14470 2.02635 2.06631 2.09600 2.12087 2.10868 2.09791 1.50094 2.07399 1.50503 2.09439 2.09496 2.09360 2.09240 2.07543 2.11020 2.09180 2.09595 2.09544 2.11208 2.09608 2.07488 2.10303 2.21687 1.96150 2.32464 2.08555 2.01731 2.17824 1.63899 1.51541 1.71820 2.09629 1.35269 1.77223 1.51974 2.97640 2.16652 2.29010 1.13364 1.51534 1.97164 1.96508 1.93512 1.87696 1.85802 1.84962 2.12394 2.08665 2.07248 2.25251 2.26045 1.95760 1.85187 1.79567 2.11474 2.11544 2.04635 2.29884 2.10416 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0.00013 0.00006 -0.00000 0.00009 0.00003 0.00012 0.00010 0.00003 0.00005 0.00003 -0.00003 -0.00010 -0.00006 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00024 -0.00024 -0.00020 -0.00020 -0.00021 -0.00022 -0.00002 0.00018 0.00015 0.00024 0.00012 0.00017 0.00002 -0.00012 -0.00010 -0.00010 -0.00025 -0.00028 -0.00020 -0.00021 -0.00020 -0.00020 -0.00024 -0.00026 -0.00018 -0.00019 -0.00018 -0.00018 0.00022 0.00021 0.00023 0.00018 0.00025 0.00010 0.00010 0.00011 0.00007 0.00014 0.00020 0.00019 0.00018 0.00015 0.00027 0.00017 2.05813 2.58178 2.73036 2.06003 2.65564 2.61652 2.35463 6.55513 2.05074 2.61499 2.79025 2.56017 2.63962 2.56329 2.05161 2.61545 2.05626 2.62566 2.05338 2.61455 2.05314 2.53650 2.65307 2.64614 3.76306 2.62980 2.06145 6.47076 2.63830 2.06102 2.63412 2.81451 2.63343 2.05842 2.05971 4.15119 7.49607 3.92830 5.69613 3.93688 6.02880 8.10724 2.52651 2.53064 2.55844 6.92662 2.47405 2.58356 2.82180 6.73226 6.21230 5.82495 2.06509 2.05440 6.61167 6.01923 1.83205 2.64350 2.64327 2.62925 2.06030 2.62948 2.06077 2.63240 2.05899 2.63139 2.05903 2.05861 2.35371 5.89304 5.80539 2.35354 5.87285 2.65397 6.23715 6.63637 5.89766 2.12810 2.03638 2.11836 2.10288 2.09108 2.08904 2.04133 2.12838 1.91846 2.11325 2.09718 2.05797 2.12799 2.11515 2.15006 2.01685 2.14504 2.04247 2.09469 2.09448 2.09870 2.08993 2.09676 2.07706 2.10930 2.12822 2.06483 2.09012 2.11210 2.14469 2.02635 2.06630 2.09604 2.12085 2.10869 2.09789 1.50106 2.07400 1.50503 2.09439 2.09496 2.09359 2.09239 2.07543 2.11021 2.09180 2.09595 2.09544 2.11208 2.09607 2.07488 2.10303 2.21687 1.96150 2.32466 2.08556 2.01729 2.17825 1.63887 1.51535 1.71830 2.09624 1.35270 1.77238 1.51976 2.97638 2.16659 2.29015 1.13362 1.51532 1.97165 1.96509 1.93510 1.87695 1.85802 1.84962 2.12400 2.08660 2.07247 2.25255 2.26041 1.95765 1.85207 1.79579 2.11472 2.11548 2.04632 2.29877 2.10412 2.10478 2.07378 1.49571 2.25597 1.00787 2.09996 2.06903 2.11284 2.10858 2.07861 2.09555 2.10260 2.08653 2.09402 2.09416 2.09199 2.09696 2.08710 2.09854 2.09751 1.87107 2.27280 1.99244 2.01760 2.64476 2.46369 1.64001 1.82484 2.47086 1.40354 1.15493 1.79281 1.98937 1.61704 0.99477 1.24273 1.48802 1.16524 1.86076 1.97071 1.33880 0.69361 0.95617 0.63821 1.45203 1.72568 1.48836 0.70067 0.83521 1.20514 1.35272 1.15050 1.43600 1.94201 1.61396 1.19846 1.82679 1.45422 0.74279 0.83244 1.15957 2.13670 1.80029 1.53283 0.61225 0.94933 1.78665 1.45243 1.21600 0.91596 1.07162 2.27423 2.00168 1.82534 1.36260 1.09566 1.04644 1.26297 1.14269 1.29072 0.73521 2.99157 3.15268 0.02068 -3.10014 3.13308 0.01226 -3.11391 0.00526 -1.12494 0.05541 -3.10860 2.04439 3.09962 -0.03196 -0.02136 3.13024 -0.10456 2.96773 3.05924 -0.15166 -2.60848 -3.01749 -2.17902 -2.04953 -1.73593 3.06998 -0.01847 -0.06141 3.13332 -0.03856 -3.13248 3.05374 -0.04018 0.08984 -2.99191 -1.21645 -3.00136 0.20006 1.97553 0.06231 -3.06721 -3.12832 0.02534 3.05269 -0.15498 -0.04268 3.03283 3.13904 0.00890 0.00948 -3.12065 3.12260 -0.02497 -0.00745 3.12817 -3.12351 0.00780 0.01225 -3.13964 0.02651 -3.04248 -3.12490 0.08929 -0.03154 -3.09460 -1.48368 3.10767 0.04461 1.65553 0.04125 -3.11955 -3.09793 0.02446 1.21079 -1.76577 -2.88438 -1.29222 -1.93326 1.37337 0.25476 1.84692 0.00201 -3.11599 3.06613 -0.05187 1.45191 -1.66609 -0.26065 -0.55654 -0.26001 -0.51983 -1.70299 -2.13216 -1.80070 -2.37747 -2.67336 -2.37683 -2.63665 2.46338 2.03421 2.36567 0.01869 -3.01499 3.13670 0.10303 -0.00916 3.13266 3.02232 -0.11905 -2.85793 -0.72749 1.34135 0.39273 2.52317 -1.69119 -0.02132 3.13925 3.12005 -0.00257 2.99209 -0.31758 0.79413 -0.21408 2.75943 -2.41205 2.38544 -2.33171 -1.32963 -1.20437 -0.85834 -2.93455 0.19595 -1.29253 1.55171 -0.54824 0.13699 -3.01570 1.77901 -1.65993 2.52330 -1.42547 0.51759 1.75209 -2.58803 -3.07770 -1.13464 0.33487 2.27793 0.88967 -1.31506 3.12174 -2.36796 1.71050 -0.13588 2.64533 0.44060 -1.40578 -0.54947 -2.75420 1.68261 -1.20431 2.87415 1.02777 -2.95411 -2.49450 0.55491 0.80709 1.27229 1.09919 1.55881 -1.67497 -1.42279 -0.95759 -1.24492 -0.78530 2.26411 2.51628 2.98148 3.07522 -0.83662 -0.05013 2.32121 0.02421 3.03861 -3.13349 -0.11910 -0.76397 2.34294 2.39338 -0.78289 -2.22353 0.88338 1.11501 1.40675 -2.43053 2.75322 2.06037 2.36647 -0.09669 0.23213 -2.78035 3.09014 1.69920 0.93656 1.28453 -2.17600 -1.84717 1.42353 1.01084 -0.38011 -1.14274 -0.79478 -1.82439 -2.14780 -1.43418 2.03623 2.39667 2.80555 2.80058 2.47717 -3.09239 0.37801 0.73845 1.14734 2.17345 2.47717 2.60095 -2.52172 -3.07568 -2.86559 0.75989 3.09376 -0.10312 -2.34763 -0.01376 3.07255 -3.09182 0.01766 0.01568 3.12517 1.94329 -1.20802 -0.00189 3.12998 -3.08679 0.04508 -0.00189 3.12630 -3.11106 0.01713 0.01585 -3.13291 -3.11598 0.01844 -0.01393 3.13483 3.14110 0.00667 1.49285 1.60969 0.09629 0.38967 -0.29584 -0.51002 2.03499 -1.20525 -1.21040 -0.78918 -0.88507 -0.40828 -1.89809 -3.07996 0.03629 -1.53027 1.05030 1.15593 -0.37162 -0.19972 -0.74039 -1.01223 1.90875 2.01439 0.48684 0.65874 0.11807 -0.15377 -0.74740 -0.70782 -0.43015 -0.29063 0.23164 -1.69339 -1.65381 -1.37615 -1.23662 -0.71436 -0.20056 -0.04803 0.01259 0.51284 0.95291 2.37114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.001359 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.739316e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 35 36 36 36 36 37 37 38 38 38 39 40 42 42 43 43 44 44 45 45 46 46 47 53 53 53 54 54 55 55 55 56 2 3 5 4 6 24 26 58 7 8 9 24 10 25 11 12 13 14 15 16 17 25 19 23 27 20 35 57 21 34 22 28 23 33 32 27 58 27 58 37 43 58 29 30 31 57 37 38 42 57 57 58 39 41 57 57 56 43 44 45 48 46 49 47 50 47 51 52 55 57 58 55 57 56 57 58 58 1.0891 1.3662 1.4448 1.0901 1.4053 1.3846 1.246 3.4688 1.0852 1.3838 1.4765 1.3548 1.3968 1.3564 1.0857 1.384 1.0881 1.3894 1.0866 1.3836 1.0865 1.3423 1.404 1.4003 1.9913 1.3916 1.0909 3.4243 1.3961 1.0906 1.3939 1.4894 1.3935 1.0893 1.0899 2.1967 3.9668 2.0788 3.0143 2.0832 3.1904 4.2905 1.337 1.3392 1.3539 3.6657 1.3092 1.3672 1.4932 3.5626 3.2873 3.0826 1.0928 1.0871 3.4989 3.1853 0.9695 1.3989 1.3988 1.3913 1.0903 1.3915 1.0905 1.393 1.0896 1.3925 1.0896 1.0894 1.2455 3.1184 3.072 1.2454 3.1078 1.4044 3.3005 3.5118 3.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 2 2 3 1 1 4 1 1 1 24 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 19 19 23 18 18 18 20 20 19 19 21 20 20 22 21 21 23 18 18 22 5 5 8 8 9 9 16 18 18 18 18 24 24 24 25 25 25 37 43 21 21 21 29 29 30 37 37 38 42 27 27 36 57 36 36 39 41 36 36 43 27 27 27 42 42 45 42 42 46 43 43 47 44 44 47 45 45 46 57 53 53 54 54 56 57 40 40 19 19 19 19 19 19 19 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 38 38 38 39 39 39 53 5 5 5 5 5 24 24 24 24 24 26 26 26 26 26 27 27 27 37 37 37 53 1 1 1 3 3 3 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 36 36 36 36 37 37 37 37 38 38 38 38 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 53 55 55 55 55 55 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 3 5 5 4 6 6 24 26 58 26 7 8 8 9 24 24 10 25 25 11 12 12 13 14 14 15 16 16 17 25 25 23 27 27 20 35 57 35 57 21 34 34 22 28 28 23 33 33 22 32 32 8 27 27 58 16 27 27 25 37 43 58 25 37 43 37 43 58 43 58 29 30 31 30 31 31 38 42 42 57 36 57 58 58 39 41 41 57 43 44 44 42 45 48 45 48 48 46 49 49 47 50 50 47 51 51 46 52 52 58 54 56 56 58 57 58 55 58 36 37 38 39 53 54 55 36 37 38 39 53 54 55 39 53 54 55 38 39 53 54 55 53 54 55 53 54 55 54 27 37 53 55 56 26 37 53 55 56 27 37 53 55 56 53 55 56 53 55 56 56 121.9309 116.6759 121.3733 120.4861 119.81 119.6933 116.9594 121.9474 109.9068 121.0805 120.1604 117.9127 121.9244 121.189 123.1898 115.5572 122.9009 117.0252 120.0177 120.0044 120.2469 119.7451 120.1356 119.0068 120.8543 121.9379 118.3062 119.755 121.0141 122.8823 116.1012 118.3908 120.0922 121.5169 120.8184 120.2014 85.9976 118.8308 86.232 119.9997 120.0322 119.9544 119.8856 118.9136 120.9054 119.8511 120.0891 120.0598 121.013 120.0963 118.8818 120.4945 127.0175 112.3855 133.1923 119.493 115.5831 124.8042 93.907 86.8268 98.4458 120.1084 77.5032 101.5413 87.0746 170.5349 124.1327 131.2128 64.9525 86.8226 112.9666 112.5908 110.874 107.5416 106.4567 105.9755 121.6927 119.5563 118.7445 129.0591 129.5141 112.1623 106.1042 102.8846 121.1655 121.2059 117.2473 131.7139 120.5593 120.5925 118.8189 85.6978 129.2584 57.7433 120.3187 118.5465 121.0574 120.8129 119.0954 120.066 120.4705 119.5489 119.9782 119.9858 119.8627 120.1471 119.582 120.2378 120.1789 107.2006 130.2207 114.1584 115.6011 151.5316 141.1577 93.9621 104.5544 141.5645 80.4196 66.1759 102.7229 113.9861 92.655 56.996 71.2071 85.2605 66.7678 106.6169 112.919 76.7147 39.742 54.791 36.5668 83.1977 98.8695 85.2753 40.1445 47.8539 69.0529 77.5012 65.9177 82.2777 111.2645 92.4704 68.6683 104.6652 83.3195 42.5589 47.6923 66.431 122.4118 103.1355 87.81 35.078 54.3856 102.3566 83.2056 69.6578 52.4769 61.3913 130.2929 114.6741 104.5692 78.0634 62.7669 59.9464 72.362 65.4669 73.9463 42.1248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A171 18 27 24 25 -1 171.4102 -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 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 26 26 1 1 1 1 1 3 3 7 7 6 6 24 24 6 6 6 9 9 9 8 8 25 25 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 23 23 23 27 27 27 19 19 27 27 19 19 19 19 23 23 23 23 18 18 35 35 57 57 18 18 18 18 18 18 18 20 20 20 20 20 20 20 19 19 34 34 20 20 28 28 20 20 20 22 22 22 21 21 33 33 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 16 16 16 16 16 18 18 24 24 25 25 43 43 18 18 18 24 24 24 25 25 25 37 37 37 58 58 58 18 18 18 18 18 25 25 25 25 25 43 43 43 43 43 38 38 42 42 37 37 42 42 37 37 38 38 57 57 42 42 42 42 42 42 27 27 27 27 27 27 27 58 58 58 58 58 58 58 36 36 36 36 36 36 57 57 57 57 57 57 41 41 41 41 41 41 36 36 36 44 44 44 36 36 43 43 27 27 42 42 48 48 42 42 49 49 43 43 50 50 44 44 51 51 58 58 58 58 58 58 58 57 57 57 57 57 57 53 54 57 56 56 56 56 56 56 58 58 58 58 58 58 54 54 54 54 54 57 57 57 57 57 40 40 40 40 40 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 3 3 3 3 5 5 5 5 5 5 6 6 6 6 24 24 24 24 58 58 58 58 58 8 8 8 8 9 9 9 9 24 24 24 24 24 24 10 10 10 10 25 25 25 25 12 12 12 12 14 14 14 14 16 16 16 16 25 25 25 25 19 19 19 19 19 19 23 23 23 23 27 27 27 27 27 27 27 27 20 20 20 20 20 20 57 57 57 57 57 57 57 57 57 57 57 57 57 57 21 21 21 21 22 22 22 22 28 28 28 28 28 28 23 23 23 23 27 27 27 27 27 27 58 58 58 58 58 27 27 27 27 27 27 27 27 27 27 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 37 37 37 37 38 38 38 38 42 42 42 42 42 42 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 57 57 57 57 57 57 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 57 57 57 57 57 57 57 58 58 58 58 58 58 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 4 6 4 6 24 26 58 24 26 58 7 8 7 8 8 27 8 27 27 37 53 55 56 9 24 9 24 10 25 10 25 5 27 58 5 27 58 11 12 11 12 16 27 16 27 13 14 13 14 15 16 15 16 17 25 17 25 9 27 9 27 20 35 57 20 35 57 22 32 22 32 25 37 43 58 25 37 43 58 21 34 21 34 21 34 36 37 38 39 53 54 55 36 37 38 39 53 54 55 22 28 22 28 23 33 23 33 29 30 31 29 30 31 18 32 18 32 25 37 43 25 37 43 26 37 53 55 56 18 24 37 43 58 18 24 37 43 58 36 57 36 57 36 57 36 57 42 45 48 42 45 48 42 45 48 42 45 48 42 45 48 5 26 53 55 56 5 26 53 55 56 5 26 53 55 56 27 58 27 58 39 41 39 41 43 44 43 44 43 44 19 35 39 53 54 55 19 35 38 39 53 54 55 19 35 38 39 53 54 55 5 24 26 53 55 56 5 24 26 53 55 56 19 35 37 53 54 55 27 45 48 27 45 48 46 49 46 49 47 50 47 50 47 50 47 51 47 51 46 52 46 52 45 52 45 52 19 35 36 37 38 39 54 5 24 26 27 37 56 40 40 40 19 35 36 37 38 39 19 35 36 37 38 39 5 24 26 27 37 5 24 26 27 37 5 24 26 27 37 1.1859 -177.6242 179.5117 0.7016 -178.41 0.3042 -64.4493 3.1801 -178.1057 117.1408 177.596 -1.8329 -1.2236 179.3475 -5.9982 170.0294 175.2757 -8.6967 -149.4526 -172.8858 -124.8415 -117.4259 -99.4593 175.9004 -1.0587 -3.5179 179.5231 -2.2174 -179.4877 174.9619 -2.3084 5.1529 -171.4175 -69.6817 -171.9637 11.4659 113.2018 3.5654 -175.7429 -179.243 1.4487 174.9123 -8.8736 -2.4408 173.7734 179.8542 0.5102 0.5441 -178.7999 178.9132 -1.4287 -0.4259 179.2322 -178.9648 0.4459 0.701 -179.8883 1.5164 -174.3244 -179.046 5.1132 -1.806 -177.3103 -85.0034 178.0469 2.5426 94.8495 2.3615 -178.7377 -177.4892 1.4117 69.365 -101.1802 -165.274 -74.0519 -110.7869 78.6679 14.5741 105.7962 0.115 -178.5335 175.68 -2.9686 83.1803 -95.4682 -14.9305 -31.8839 -14.8933 -29.7785 -97.5721 -122.1528 -103.1654 -136.2153 -153.1686 -136.1781 -151.0632 141.1432 116.5625 135.5498 1.0703 -172.7459 179.7198 5.9036 -0.5249 179.4875 173.1659 -6.8217 -163.7257 -41.661 76.8746 22.5233 144.588 -96.8765 -1.2201 179.8659 178.7676 -0.1464 171.4358 -18.1926 45.5053 -12.2657 158.1059 -138.1963 136.6741 -133.6038 -76.1839 -69.0093 -49.1829 -168.1449 11.2236 -74.0013 88.9022 -31.4091 7.8415 -172.7899 101.9851 -95.1114 144.5774 -81.6766 29.6644 100.3793 -148.2797 -176.4053 -65.0643 19.1757 130.5167 50.989 -75.3326 178.8798 -135.657 98.0215 -7.7662 151.5845 25.263 -80.5247 -31.4744 -157.7959 96.4164 -68.9895 164.6889 58.9013 -169.2505 -142.9137 31.8098 46.2577 72.9145 62.9737 89.3105 -95.966 -81.5181 -54.8613 -71.3269 -44.9901 129.7334 144.1813 170.8381 176.202 -47.9303 -2.8602 133.0075 1.387 174.103 -179.5434 -6.8274 -43.7734 134.2356 137.1366 -44.8543 -127.3894 50.6197 63.8809 80.5942 -139.2596 157.7481 118.0478 135.5884 -5.5482 13.2896 -159.3092 177.0465 97.3518 53.6542 73.5938 -124.6877 -105.8499 81.5513 57.907 -21.7877 -65.4853 -45.5457 -104.5254 -123.0555 -82.1658 116.6817 137.3327 160.7623 160.4614 141.9313 -177.1789 21.6685 42.3196 65.7492 124.5244 141.9242 149.02 -144.4839 -176.2285 -164.1883 43.5316 177.2537 -5.9103 -134.5123 -0.7902 176.0457 -177.143 1.0155 0.9003 179.0588 111.3434 -69.2136 -0.1076 179.3354 -176.8631 2.58 -0.1086 179.1234 -178.2493 0.9827 0.9087 -179.5024 -178.5319 1.057 -0.7991 179.6117 179.9711 0.3819 85.5476 92.2418 5.5286 22.3382 -16.9385 -29.2096 116.5975 -69.0661 -69.3595 -45.2306 -50.7178 -23.4025 -108.7537 -176.4618 2.0854 -87.6726 60.1921 66.2463 -21.2807 -11.4312 -42.4097 -57.9851 109.3771 115.4312 27.9042 37.7537 6.7753 -8.8002 -42.8352 -40.567 -24.6589 -16.6623 13.2573 -97.03 -94.7618 -78.8537 -70.8571 -40.9375 -11.503 -2.763 0.7108 29.375 54.5821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 C26H19Cs2F3N2O5Pd C1 1 C1 1 C1 1 0.0785615 0.0548252 0.0468497 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 640 640 640 640 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -1952.98157738014 -1952.98157738 1 1.831944619143e+03 -1.438417487177e+04 5.675373018358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884028822 LenY= 12883605672 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 58. Will process 59 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) 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. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. 18237 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. 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= 680000000 NMat= 174 IRICut= 435 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 6.75D-14 1.00D-09 XBig12= 5.37D+02 1.07D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 6.75D-14 1.00D-09 XBig12= 6.21D+01 9.18D-01. 174 vectors produced by pass 2 Test12= 6.75D-14 1.00D-09 XBig12= 9.23D-01 8.30D-02. 174 vectors produced by pass 3 Test12= 6.75D-14 1.00D-09 XBig12= 1.24D-02 9.64D-03. 174 vectors produced by pass 4 Test12= 6.75D-14 1.00D-09 XBig12= 6.08D-05 4.84D-04. 174 vectors produced by pass 5 Test12= 6.75D-14 1.00D-09 XBig12= 1.64D-07 3.47D-05. 106 vectors produced by pass 6 Test12= 6.75D-14 1.00D-09 XBig12= 3.45D-10 1.21D-06. 3 vectors produced by pass 7 Test12= 6.75D-14 1.00D-09 XBig12= 5.93D-13 5.25D-08. 3 vectors produced by pass 8 Test12= 6.75D-14 1.00D-09 XBig12= 1.19D-15 2.33D-09. 3 vectors produced by pass 9 Test12= 6.75D-14 1.00D-09 XBig12= 2.26D-15 2.16D-09. 3 vectors produced by pass 10 Test12= 6.75D-14 1.00D-09 XBig12= 1.68D-14 7.65D-09. 1 vectors produced by pass 11 Test12= 6.75D-14 1.00D-09 XBig12= 2.11D-15 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-15 Solved reduced A of dimension 1163 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 433.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 530.644 -6.243 415.655 24.179 -61.635 354.408 650.831 -0.401 540.330 32.094 -72.679 467.787 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT21025.900S 2025-05-12T12:06:18.000 -24.82074 -24.81794 -24.81510 -19.21044 -19.18582 -19.15123 -19.14263 -19.14241 -14.45869 -14.39247 -10.49870 -10.34910 -10.31649 -10.31481 -10.30329 -10.29170 -10.28744 -10.28290 -10.27316 -10.27075 -10.26241 -10.25699 -10.25581 -10.25356 -10.24630 -10.24297 -10.24018 -10.23958 -10.23850 -10.23823 -10.23794 -10.23703 -10.23527 -10.23153 -10.22721 -10.19457 -3.32290 -2.06883 -2.06225 -2.03282 -1.34492 -1.26092 -1.25436 -1.07161 -1.00893 -0.99987 -0.98983 -0.97574 -0.96780 -0.95838 -0.94337 -0.91932 -0.87170 -0.85174 -0.83561 -0.80581 -0.79950 -0.78357 -0.76106 -0.75441 -0.73945 -0.73483 -0.70560 -0.70099 -0.67134 -0.66001 -0.62617 -0.62429 -0.61333 -0.60777 -0.60591 -0.60005 -0.59491 -0.59268 -0.56433 -0.55552 -0.54984 -0.53750 -0.52067 -0.50189 -0.49914 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0.21609 0.22997 0.23686 0.23909 0.24519 0.24565 0.24991 0.25512 0.26960 0.27648 0.28488 0.29056 0.29218 0.29758 0.30175 0.30347 0.32323 0.32494 0.32692 0.33139 0.33334 0.34644 0.34972 0.35542 0.36681 0.38231 0.38601 0.39146 0.40815 0.41627 0.41721 0.42720 0.44055 0.46304 0.46661 0.46865 0.47949 0.49149 0.49582 0.49636 0.50318 0.51143 0.51543 0.52060 0.52563 0.54055 0.54563 0.55733 0.55789 0.55879 0.56424 0.56985 0.57461 0.57737 0.58149 0.58520 0.59360 0.59577 0.59787 0.60034 0.60186 0.61002 0.61059 0.61548 0.61692 0.61906 0.62367 0.62874 0.63002 0.63069 0.63164 0.63463 0.64263 0.64523 0.64914 0.65198 0.65527 0.65966 0.66596 0.67213 0.67490 0.68279 0.68688 0.68931 0.69521 0.70364 0.71039 0.71407 0.71914 0.72631 0.72921 0.73532 0.73917 0.73995 0.75289 0.75633 0.76688 0.77065 0.78319 0.78917 0.80351 0.80549 0.81256 0.81896 0.82057 0.82384 0.82581 0.82944 0.83091 0.84315 0.84560 0.85615 0.86084 0.86636 0.87432 0.87491 0.88119 0.88669 0.89414 0.90131 0.90347 0.91103 0.91970 0.92546 0.93542 0.94137 0.94476 0.95185 0.96244 0.97307 0.97493 0.98037 0.98393 0.98609 0.99835 1.00582 1.00727 1.01535 1.01623 1.02563 1.02836 1.03312 1.03898 1.04623 1.04865 1.06667 1.06875 1.07202 1.07390 1.08115 1.08869 1.10231 1.10557 1.11920 1.12420 1.12907 1.13692 1.14182 1.15308 1.15672 1.15973 1.16557 1.16741 1.17638 1.17902 1.18340 1.18699 1.19077 1.19458 1.20473 1.21371 1.21973 1.22865 1.23122 1.23728 1.24306 1.24902 1.26211 1.26495 1.28267 1.29182 1.30149 1.30745 1.32129 1.32511 1.34093 1.34261 1.34722 1.35120 1.36846 1.37256 1.39539 1.39659 1.39809 1.41182 1.41297 1.41859 1.42203 1.43249 1.43978 1.44274 1.44914 1.45675 1.45925 1.46305 1.46695 1.47177 1.47461 1.47782 1.48531 1.49607 1.50108 1.50358 1.50970 1.51256 1.51560 1.52371 1.54060 1.54436 1.55707 1.56474 1.59471 1.60249 1.62399 1.65365 1.65848 1.66720 1.68154 1.68502 1.70393 1.71038 1.71488 1.72302 1.73368 1.74252 1.75185 1.75927 1.76407 1.77706 1.78941 1.79417 1.79819 1.80386 1.81173 1.81468 1.81854 1.82879 1.83360 1.84512 1.85391 1.86333 1.86631 1.87293 1.87690 1.88149 1.88848 1.89147 1.89224 1.90180 1.90583 1.90709 1.90753 1.91701 1.92155 1.92825 1.94252 1.94623 1.94886 1.95291 1.95890 1.96952 1.97473 1.98148 1.98684 1.99711 2.00209 2.01235 2.01890 2.02282 2.03119 2.03706 2.04284 2.04425 2.05020 2.05248 2.06039 2.06756 2.07573 2.07748 2.08317 2.09945 2.10706 2.10949 2.11764 2.12037 2.12607 2.13242 2.13504 2.13782 2.14540 2.15019 2.15761 2.16039 2.17764 2.18030 2.18466 2.18913 2.19433 2.20985 2.21026 2.21575 2.21655 2.23320 2.24119 2.25249 2.25948 2.27404 2.28009 2.29168 2.29210 2.29805 2.30319 2.30750 2.32131 2.33169 2.34949 2.34976 2.35606 2.37322 2.41461 2.42295 2.42739 2.45980 2.47488 2.49424 2.50372 2.51434 2.52737 2.53621 2.54405 2.56197 2.57139 2.58518 2.58719 2.59032 2.59784 2.60164 2.60689 2.60975 2.62633 2.63095 2.63341 2.64004 2.64722 2.64820 2.65112 2.65654 2.65893 2.67298 2.68665 2.69919 2.70015 2.70988 2.71406 2.73451 2.74276 2.74464 2.75995 2.76282 2.76645 2.77652 2.77977 2.79271 2.79277 2.79916 2.80043 2.82014 2.83346 2.87228 2.88844 2.90469 2.93386 2.94197 2.95103 2.95526 2.99112 2.99791 3.01860 3.04316 3.05308 3.06681 3.07001 3.08488 3.09668 3.10178 3.12675 3.13759 3.14311 3.17110 3.17160 3.19382 3.23195 3.30227 3.33058 3.34408 3.40620 3.42051 3.50641 23.61698 23.77381 23.84452 44.73143 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 C H C H C C H C C C H C H C H C H C C C C C C N N O Pd C F F F H H H H C O C H H H C C C C C C H H H H H O O C O Cs Cs -0.267808 0.165266 -0.136950 0.174617 0.516732 -0.258610 0.163956 0.323505 0.304383 -0.193550 0.195929 -0.136476 0.201989 -0.183061 0.202667 0.057163 0.210395 -0.057692 -0.233905 -0.215849 -0.068711 -0.190342 -0.193048 -0.611510 -0.555557 -0.606957 0.341201 0.945276 -0.319403 -0.319972 -0.324908 0.171499 0.187150 0.194576 0.198400 0.422956 -0.648591 -0.584929 0.102957 0.438240 0.153122 0.035996 -0.154594 -0.202010 -0.187254 -0.178823 -0.169400 0.219685 0.155609 0.170811 0.163026 0.163352 -0.645169 -0.610710 0.718510 -0.690585 0.804995 0.842412 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 36 37 38 42 43 44 45 46 47 53 54 55 56 57 58 C C C C C C C C C C C C C C C C N N O Pd C F F F C O C C C C C C C O O C O Cs Cs -0.102542 0.037667 0.516732 -0.094654 0.323505 0.304383 0.002379 0.065513 0.019606 0.267558 -0.057692 -0.035505 -0.021273 -0.068711 -0.003193 -0.021549 -0.611510 -0.555557 -0.606957 0.341201 0.945276 -0.319403 -0.319972 -0.324908 0.422956 -0.648591 -0.328850 0.035996 0.065091 -0.046401 -0.016443 -0.015797 -0.006048 -0.645169 -0.610710 0.718510 -0.252345 0.804995 0.842412 0.00000 8.00161438e-01 -2.24635189e-01 5.60059901e-01 5.30644302e+02 -6.24250545e+00 4.15654772e+02 2.41788249e+01 -6.16351659e+01 3.54408301e+02 -4.7385 0.0004 0.0005 0.0008 7.4909 11.1468 18.3820 21.4488 22.3795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9866 21.0836 22.1852 29.3464 34.5505 37.5818 41.8662 48.1303 53.9832 59.3060 67.8622 70.7871 75.2599 85.8897 92.1765 95.8088 101.1746 113.9544 117.7422 125.1186 128.5070 136.4705 142.2700 154.8369 155.6589 168.5500 174.6168 181.7284 191.4901 198.9099 207.9911 218.8601 240.2277 249.6266 259.4208 275.7665 282.7842 297.9901 352.0943 390.4412 402.7744 406.3474 407.8868 414.8920 416.3079 418.1741 429.6379 433.7260 446.8354 499.4693 512.4254 540.0188 547.3135 549.6262 581.4476 586.0294 590.6203 611.3409 624.8199 630.7542 634.4019 640.9488 646.7910 658.3118 662.6398 666.2824 669.9264 689.7607 706.8544 714.6532 736.3321 742.5566 744.0707 749.9948 767.1263 770.9891 789.6762 796.8128 800.6536 841.0098 849.8182 850.9893 855.2830 857.3776 883.7178 925.1050 933.1860 937.1361 964.5223 967.6351 970.4560 978.5988 979.4885 989.0258 1001.6727 1004.0758 1011.6213 1017.7993 1027.7091 1038.6950 1057.7016 1083.9853 1085.0983 1100.9705 1102.7176 1108.7980 1114.9943 1121.4493 1143.2026 1151.0704 1161.0010 1166.2817 1182.7899 1185.6983 1191.1869 1206.6327 1223.1842 1242.0506 1262.8574 1310.5010 1318.0987 1320.9560 1321.2676 1334.7734 1356.0069 1374.0661 1374.7934 1381.6007 1395.2181 1423.6930 1425.3739 1434.5114 1439.0212 1478.8894 1486.1619 1515.5021 1527.8343 1532.0609 1593.5325 1610.2649 1622.9153 1634.7555 1646.5091 1650.9296 1654.2963 1674.9981 1675.8752 1714.2001 1850.9323 3130.0696 3160.5574 3164.0855 3167.4907 3170.7519 3175.6368 3176.5111 3181.7606 3186.9095 3188.9057 3189.5942 3191.6455 3193.5988 3209.4990 3218.7962 3221.1111 3231.6875 3236.9557 3797.0758 9.4141 11.8401 8.7420 8.9680 7.7213 13.1623 11.7092 15.4277 6.4513 13.8385 12.5853 4.6885 7.1471 6.5464 6.6257 8.8372 6.8960 5.8747 6.4854 7.1446 6.5189 10.0178 10.3194 10.3441 8.8396 9.7151 10.3596 7.6643 6.8521 7.5370 6.5558 7.8507 6.9798 7.1860 6.1745 9.4908 7.6975 5.0400 7.4374 3.9403 6.9365 5.5757 4.8175 3.7706 5.2832 3.6006 7.2378 4.8269 4.3696 3.3072 5.9723 6.3980 1.7560 1.6778 4.3376 12.4507 6.8079 4.5475 6.1670 3.6859 7.1351 6.4568 1.2741 5.2956 4.0739 11.7028 2.0928 9.2671 1.7475 1.3350 5.1124 2.0818 3.2586 3.1922 1.3836 3.0719 2.4306 9.6353 3.5263 1.5002 10.7828 2.0315 1.2553 1.2770 1.3718 1.4475 5.8721 9.6968 1.2745 1.3599 1.3875 1.2918 1.3574 1.3427 6.2941 1.3154 4.2542 4.6228 1.9235 6.9968 2.2281 3.8834 2.7187 1.4738 2.4023 1.6397 1.8428 1.3622 1.3272 2.9753 1.0730 1.1886 7.7477 1.1215 1.3387 1.2439 1.2837 7.5884 4.7557 1.4069 2.2551 1.3994 1.4409 7.9845 5.9338 5.8333 4.2764 2.0383 13.2996 2.7002 2.7620 2.6368 2.5307 2.4077 2.9533 2.9355 2.6377 2.6390 6.6047 4.9221 7.4180 6.1921 6.9047 6.2173 6.4310 6.4002 6.4016 9.4379 9.2970 1.0636 1.0848 1.0875 1.0877 1.0893 1.0922 1.0870 1.0949 1.0960 1.0991 1.0953 1.0894 1.0914 1.0912 1.0948 1.0983 1.0911 1.1103 1.0649 0.0018 0.0031 0.0025 0.0046 0.0054 0.0110 0.0121 0.0211 0.0111 0.0287 0.0341 0.0138 0.0239 0.0285 0.0332 0.0478 0.0416 0.0449 0.0530 0.0659 0.0634 0.1099 0.1231 0.1461 0.1262 0.1626 0.1861 0.1491 0.1480 0.1757 0.1671 0.2216 0.2373 0.2638 0.2448 0.4252 0.3627 0.2637 0.5432 0.3539 0.6630 0.5424 0.4722 0.3824 0.5395 0.3710 0.7872 0.5350 0.5140 0.4861 0.9240 1.0993 0.3099 0.2986 0.8640 2.5193 1.3992 1.0014 1.4185 0.8640 1.6919 1.5628 0.3140 1.3522 1.0539 3.0609 0.5534 2.5977 0.5144 0.4017 1.6331 0.6763 1.0629 1.0579 0.4797 1.0758 0.8930 3.6044 1.3318 0.6252 4.5881 0.8668 0.5410 0.5531 0.6312 0.7299 3.0129 5.0175 0.6986 0.7502 0.7699 0.7289 0.7673 0.7739 3.7208 0.7813 2.5651 2.8215 1.1969 4.4476 1.4686 2.6885 1.8860 1.0526 1.7211 1.1878 1.3498 1.0094 1.0220 2.3226 0.8522 0.9525 6.3861 0.9290 1.1192 1.0671 1.1316 6.8973 4.4686 1.4236 2.3084 1.4387 1.4821 8.3814 6.4285 6.4890 4.7622 2.2924 15.2537 3.2246 3.3062 3.1969 3.0876 3.1026 3.8432 3.9723 3.6277 3.6495 9.8816 7.5196 11.5114 9.7498 11.0287 9.9842 10.3694 10.5797 10.5930 16.3399 18.7662 6.1394 6.3845 6.4148 6.4298 6.4522 6.4895 6.4624 6.5307 6.5585 6.5850 6.5652 6.5381 6.5586 6.6225 6.6828 6.7138 6.7137 6.8544 9.0462 1.7623 0.5941 1.1279 1.6389 0.3363 0.3110 1.9022 2.8845 1.6165 2.5160 5.7606 2.9498 10.4388 2.0196 1.5840 3.1175 2.0177 5.5935 3.2772 1.8769 5.7200 9.6369 16.4822 6.4687 5.7542 5.3499 34.8798 2.5136 9.6685 8.7371 6.9696 0.4967 7.6018 3.2736 0.8968 10.0416 7.7999 15.7278 8.2967 7.8889 4.6545 4.3309 0.9066 1.0737 1.3642 1.1538 2.3344 5.3970 3.5514 0.0973 2.6743 4.6033 77.8755 118.7063 17.7148 0.1643 6.3496 14.7126 0.4421 22.2489 1.1245 10.3330 69.1739 4.2482 13.4162 1.0156 8.9277 17.4218 30.1107 11.2313 7.2661 39.0869 7.4919 1.7678 85.9652 9.3249 25.2334 6.2104 1.9735 61.2459 59.4060 15.4703 1.9669 11.4940 1.3449 2.3987 20.0908 150.6097 3.1448 1.5943 1.1122 0.0386 13.4528 1.5846 35.1397 0.0622 0.7280 69.8409 27.3914 13.0010 13.8847 7.0188 4.3589 21.0113 148.2057 1.6483 10.3549 14.4235 11.2446 17.6094 0.2201 8.5471 259.1567 10.1798 20.0007 52.0527 127.2661 206.9659 21.8932 22.5638 61.5931 21.9360 41.8646 8.8417 20.3393 5.5734 548.8000 119.9902 293.5926 39.2884 29.2187 239.7803 204.3030 10.8491 68.7956 227.5577 3.6424 39.9419 72.0011 462.3022 3.2035 65.4599 35.7343 125.9591 101.6423 89.0543 1.7862 647.0542 606.4641 29.8127 3.4464 24.0167 12.3767 9.1207 50.2526 1.1861 5.1340 40.1092 33.7335 21.0692 7.9112 5.0979 0.5166 4.9988 9.0327 11.7516 22.0135 44.4651 0.03 -0.06 -0.18 0.02 -0.06 -0.20 0.06 -0.11 -0.26 0.07 -0.16 -0.35 0.01 0.00 -0.06 0.07 -0.10 -0.23 0.09 -0.14 -0.29 0.06 -0.05 -0.12 0.06 -0.04 -0.08 0.08 -0.05 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