Gaussian 16 GINC-GATCHAN85 ISARFRAZ OPT ES64L-G16RevA.03 10-Sep-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 74 74 187 187 854 (5D, 7F) def2SVP 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] C1[X(C46H22N2S4)] RwB97XD def2SVP FOpt #P wb97xd/def2svp opt freq=noraman 708.7656000000002 2 1 AuxInfo=1/0/N: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;31;32;34;36;37;39;40;41;42;43;44;45;46;47;48;69;71;70;72;30;33;35;38;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;73;74/rA:74nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0N0C0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-8.5953,.2707,.0001;-7.3961,.9535,.0004;-6.1492,.2715,.0001;-4.937,.9541,.0004;-3.7033,.2707,.0001;-2.4795,.9456,.0003;-1.2459,.2715,0;-1.2459,-1.1869,-.0001;0,-1.8587,.0001;1.2459,-1.1869,.0001;1.2459,.2715,0;2.4795,.9455,-.0004;3.7033,.2706,-.0003;4.937,.9541,-.0005;6.1493,.2715,-.0003;7.3961,.9534,-.0006;8.5953,.2706,-.0004;9.863,.9577,-.0007;11.0293,.2618,-.0005;11.0293,-1.1774,-.0001;9.863,-1.8733,.0002;8.5953,-1.1862,0;7.3961,-1.869,.0003;6.1492,-1.187,.0001;4.937,-1.8696,.0004;3.7033,-1.1861,.0002;2.4795,-1.861,.0004;0,.9434,0;0,2.4191,0;.657,3.3225,1.2651;.3257,4.8704,.5998;-.2949,4.8726,-.6066;-.6456,3.3271,-1.2675;0,-3.3345,.0001;-.6698,-4.238,-1.2581;-.332,-5.7859,-.5959;.3007,-5.788,.6041;.6582,-4.2424,1.2613;-2.4795,-1.8609,-.0003;-3.7033,-1.1861,-.0003;-4.937,-1.8695,-.0006;-6.1492,-1.1869,-.0004;-7.3961,-1.8689,-.0007;-8.5953,-1.1861,-.0004;-9.863,-1.8732,-.0007;-11.0292,-1.1773,-.0005;-11.0293,.2619,0;-9.863,.9578,.0003;-7.3987,2.0461,.0008;-4.9401,2.0469,.0008;-2.5064,2.0373,.0006;2.5064,2.0373,-.0008;4.9401,2.0469,-.0009;7.3988,2.0461,-.001;9.8645,2.0497,-.0011;11.9835,.7918,-.0008;11.9835,-1.7074,.0001;9.8645,-2.9653,.0005;7.3987,-2.9616,.0006;4.94,-2.9623,.0007;2.5064,-2.9527,.0007;-2.5064,-2.9527,-.0006;-4.94,-2.9623,-.001;-7.3987,-2.9616,-.0011;-9.8645,-2.9652,-.0011;-11.9835,-1.7073,-.0007;-11.9835,.7919,.0002;-9.8645,2.0498,.0007;.7396,6.1274,1.3874;1.0523,7.0769,1.9823;-.6931,6.1324,-1.3977;-.9939,7.0841,-1.9954;.5628,-6.7034,1.1137;-.6058,-6.6995,-1.1025; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1597561.1.llarga3d.q/Gau-65349.inp" -scrdir="/sgetmp/1597561.1.llarga3d.q/" chk=b-09-CN-tilt.chk nproc=8 mem=34GB #P wb97xd/def2svp opt freq=noraman 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 OPT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 32 12 12 32 12 32 12 12 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 14 12 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 0 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 28 29 29 30 31 31 32 32 34 34 35 36 36 37 37 39 39 40 41 41 42 43 43 44 45 45 46 46 47 47 48 69 71 2 44 48 3 49 4 42 5 50 6 40 7 51 8 28 9 39 10 34 11 27 12 28 13 52 14 26 15 53 16 24 17 54 18 22 19 55 20 56 21 57 22 58 23 24 59 25 26 60 27 61 29 30 33 31 32 69 33 71 35 38 36 37 74 38 73 40 62 41 42 63 43 44 64 45 46 65 47 66 48 67 68 70 72 1.38 1.4568 1.4419 1.4212 1.0927 1.3912 1.4584 1.4104 1.0928 1.3976 1.4567 1.4057 1.0921 1.4584 1.4155 1.4155 1.4057 1.4155 1.4758 1.4584 1.4057 1.4057 1.4155 1.3976 1.0921 1.4104 1.4567 1.3912 1.0928 1.4212 1.4584 1.38 1.0927 1.4419 1.4568 1.3581 1.092 1.4392 1.0916 1.3581 1.0916 1.4419 1.092 1.38 1.4212 1.0927 1.3912 1.4104 1.0928 1.3975 1.0921 1.4758 1.6876 1.6876 1.7171 1.3566 1.54 1.7171 1.54 1.6876 1.6876 1.7171 1.3566 1.08 1.7171 1.08 1.3975 1.0921 1.4104 1.3912 1.0928 1.4212 1.38 1.0927 1.4419 1.3581 1.092 1.4392 1.0916 1.3581 1.0916 1.092 1.1633 1.1633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 2 2 44 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 22 22 24 15 15 23 24 24 26 13 13 25 10 10 26 7 7 11 28 28 30 29 30 30 32 31 31 33 29 9 9 35 34 35 35 37 36 36 38 34 8 8 40 5 5 39 40 40 42 3 3 41 42 42 44 1 1 43 44 44 46 45 45 47 46 46 48 1 1 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 32 33 34 34 34 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 44 48 48 3 49 49 4 42 42 5 50 50 6 40 40 7 51 51 8 28 28 9 39 39 10 34 34 11 27 27 12 28 28 13 52 52 14 26 26 15 53 53 16 24 24 17 54 54 18 22 22 19 55 55 20 56 56 21 57 57 22 58 58 21 23 23 24 59 59 23 25 25 26 60 60 25 27 27 26 61 61 11 29 29 30 33 33 31 32 69 69 33 71 71 32 35 38 38 36 37 74 74 38 73 73 37 40 62 62 39 41 41 42 63 63 41 43 43 44 64 64 43 45 45 46 65 65 47 66 66 48 67 67 47 68 68 119.6555 121.8857 118.4588 121.6679 119.5181 118.814 121.9401 118.6766 119.3833 121.6314 119.2232 119.1454 122.1387 118.9853 118.876 122.4705 117.4628 120.0667 118.6536 123.0126 118.3338 118.3349 118.6538 123.0113 123.3314 118.3335 118.3351 118.3342 123.0113 118.6544 118.6535 118.3351 123.0114 122.4705 120.0662 117.4633 122.1391 118.8756 118.9853 121.6316 119.1458 119.2226 121.9402 119.3832 118.6767 121.6679 118.8143 119.5178 121.8856 119.6557 118.4587 120.7177 118.5378 120.7445 120.8236 120.1288 119.0476 120.8231 119.0477 120.1292 120.7178 120.7449 118.5373 118.4591 119.6552 121.8857 121.6677 119.5187 118.8135 118.6768 119.3835 121.9397 121.6313 119.2239 119.1448 118.9852 118.8764 122.1384 122.4695 120.0661 117.4644 123.3305 118.3346 118.3348 122.367 122.5508 115.0808 96.7207 115.7389 119.0637 125.1974 115.7387 125.2006 119.0607 96.7209 122.3673 122.5488 115.0824 96.7199 115.739 122.1305 122.1305 115.7383 122.1308 122.1308 96.7204 122.4702 120.066 117.4638 118.8758 118.9855 122.1388 121.6313 119.145 119.2237 119.3833 118.6767 121.94 121.6679 118.8138 119.5184 119.6553 118.4589 121.8858 120.7178 118.5375 120.7446 120.8233 120.129 119.0477 120.8234 119.0478 120.1288 120.7178 118.5376 120.7445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A137 A138 A139 A140 31 32 31 32 69 71 69 71 70 72 70 72 16 1 16 1 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 179.9999 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 44 44 48 48 2 2 48 48 2 2 44 44 1 1 49 49 2 2 42 42 2 2 4 4 3 3 50 50 4 4 40 40 4 4 6 6 5 5 51 51 6 6 28 28 6 6 8 8 7 7 39 39 7 7 9 9 8 8 34 34 8 8 10 10 9 9 27 27 9 9 11 11 10 10 28 28 10 10 12 12 11 11 52 52 12 12 26 26 12 12 14 14 13 13 53 53 14 14 24 24 14 14 16 16 15 15 54 54 16 16 22 22 16 16 18 18 17 17 55 55 18 18 56 56 19 19 57 57 20 20 58 58 17 17 21 21 22 22 59 59 15 15 23 23 24 24 60 60 13 13 25 25 7 7 11 11 28 33 28 30 29 29 30 30 69 69 31 71 9 38 9 35 34 34 35 35 74 74 36 73 8 8 62 62 5 5 39 39 40 40 63 63 3 3 41 41 42 42 64 64 1 1 43 43 44 44 65 65 45 45 66 66 46 46 67 67 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 31 31 31 31 32 32 34 34 34 34 35 35 36 36 36 36 37 37 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 2 2 2 2 44 44 44 44 48 48 48 48 3 3 3 3 4 4 4 4 42 42 42 42 5 5 5 5 6 6 6 6 40 40 40 40 7 7 7 7 8 8 8 8 28 28 28 28 9 9 9 9 39 39 39 39 10 10 10 10 34 34 34 34 11 11 11 11 27 27 27 27 12 12 12 12 28 28 28 28 13 13 13 13 14 14 14 14 26 26 26 26 15 15 15 15 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 33 33 31 31 32 32 32 32 33 33 35 35 38 38 36 36 37 37 37 37 38 38 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 3 49 3 49 43 45 43 45 47 68 47 68 4 42 4 42 5 50 5 50 41 43 41 43 6 40 6 40 7 51 7 51 39 41 39 41 8 28 8 28 9 39 9 39 11 29 11 29 10 34 10 34 40 62 40 62 11 27 11 27 35 38 35 38 12 28 12 28 26 61 26 61 13 52 13 52 7 29 7 29 14 26 14 26 15 53 15 53 25 27 25 27 16 24 16 24 17 54 17 54 23 25 23 25 18 22 18 22 19 55 19 55 21 23 21 23 20 56 20 56 21 57 21 57 22 58 22 58 17 23 17 23 24 59 24 59 15 25 15 25 26 60 26 60 13 27 13 27 10 61 10 61 30 33 30 33 31 31 32 32 32 69 33 71 33 71 29 29 36 36 37 37 37 74 38 73 38 73 34 34 5 41 5 41 42 63 42 63 3 43 3 43 44 64 44 64 1 45 1 45 46 65 46 65 47 66 47 66 48 67 48 67 1 68 1 68 0.0003 -179.9998 -179.9998 0.0001 0.0002 179.9999 -179.9997 0.0 180.0 -0.0001 -0.0002 179.9998 179.9988 -0.0007 -0.0012 179.9993 -179.9996 -0.0004 -0.0001 179.999 -179.9983 0.0007 0.0022 -179.9988 179.994 -0.0035 -0.0052 179.9974 -179.9993 0.0032 -0.0018 -179.9994 -179.9911 0.005 0.0114 -179.9925 -0.0138 179.9933 179.9836 -0.0092 -179.9824 0.02 0.0108 -179.9868 179.9902 -0.0105 -0.0027 179.9966 -0.0057 179.9915 179.9918 -0.0111 -0.0109 179.9886 179.9916 -0.0089 -0.0075 179.9937 179.9953 -0.0035 61.9696 -117.5674 -118.0331 62.4299 -179.9791 0.0154 0.0198 -179.9858 179.9856 -0.0082 -0.0131 179.9931 -0.0148 179.9849 179.9911 -0.0092 -0.0105 179.9901 179.9836 -0.0157 -179.9963 0.0025 0.004 -179.9972 179.9981 -0.0016 -0.0006 179.9997 -179.9988 0.0048 0.0 -179.9964 -179.9998 0.0006 -0.0001 -179.9997 -179.9997 -0.0001 -0.0001 179.9995 179.9993 0.0 -0.0003 -179.9996 180.0 0.0002 0.0004 -179.9994 -179.9999 0.0 -0.0002 179.9998 179.9998 0.0001 0.0001 -179.9997 0.0001 180.0 -179.9998 0.0 0.0 179.9999 -179.9998 0.0001 -0.0001 179.9998 180.0 -0.0002 0.0001 179.9998 -179.9998 -0.0001 -0.0005 179.9996 179.9998 -0.0002 0.0006 179.9999 -179.9995 -0.0002 -0.0006 179.9983 -179.9999 -0.001 0.0006 179.9969 -179.9983 -0.002 0.0008 179.9948 -179.9955 -0.0015 117.4423 -63.0107 -62.5583 116.9887 179.5764 -0.0021 -179.5792 -0.0017 0.0064 -179.9984 -0.0086 179.9956 179.9966 0.0008 0.0062 -179.9978 -179.5675 0.0016 179.5702 0.002 -0.0059 179.9941 0.0083 -179.9917 -179.9917 0.0083 -0.0062 179.9938 -0.0048 179.9992 179.9957 -0.0003 -0.003 179.9982 179.9929 -0.0058 -0.0005 -179.9995 179.9982 -0.0008 -0.0003 180.0 179.9987 -0.001 -0.0001 -179.9998 179.9996 -0.0001 0.0001 -179.9998 179.9998 -0.0001 -0.0001 180.0 179.9999 -0.0001 -0.0001 -179.9999 179.9998 0.0 0.0002 -179.9997 -179.9999 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 906 A 854 A 1502 906 6566.9163335646 74 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 66 out of a maximum of 444 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00990 0.01112 0.01312 0.01556 0.01590 0.01597 0.01611 0.01672 0.01682 0.01694 0.01695 0.01708 0.01722 0.01744 0.01751 0.01788 0.01795 0.01808 0.01812 0.01835 0.01841 0.01854 0.01864 0.01869 0.01879 0.01884 0.01890 0.01890 0.01902 0.01918 0.01930 0.01931 0.01934 0.02001 0.02032 0.02056 0.02077 0.02078 0.02080 0.02080 0.02081 0.02082 0.02085 0.02093 0.02097 0.02098 0.02098 0.02100 0.02103 0.02108 0.02108 0.02110 0.02146 0.02146 0.02174 0.02219 0.02219 0.02285 0.02321 0.02373 0.02374 0.02386 0.02403 0.02462 0.02519 0.02722 0.03624 0.04057 0.04857 0.04867 0.05675 0.06222 0.13177 0.15095 0.15465 0.15789 0.15936 0.15957 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16020 0.16202 0.18921 0.21009 0.21773 0.21999 0.22002 0.22344 0.22477 0.22480 0.22798 0.22926 0.23031 0.23206 0.23283 0.23334 0.23460 0.23592 0.23751 0.23759 0.23998 0.24005 0.24035 0.24260 0.24314 0.24556 0.24572 0.24692 0.24823 0.24912 0.24993 0.24997 0.24998 0.25054 0.25073 0.25889 0.27458 0.28037 0.28463 0.28823 0.29753 0.30714 0.32465 0.32709 0.32996 0.33164 0.33287 0.34091 0.34454 0.34492 0.34493 0.34494 0.34497 0.34507 0.34508 0.34508 0.34508 0.34567 0.34580 0.34581 0.34581 0.34583 0.34630 0.34630 0.34630 0.34630 0.34754 0.34821 0.34909 0.35453 0.35741 0.35910 0.35990 0.35994 0.36357 0.36796 0.37077 0.37226 0.37517 0.37535 0.37774 0.38583 0.38595 0.38776 0.39463 0.39687 0.39921 0.40043 0.40213 0.41087 0.41261 0.41610 0.41806 0.41858 0.41908 0.43163 0.43413 0.43452 0.44442 0.44861 0.45384 0.45730 0.45864 0.45954 0.46403 0.46634 0.47300 0.47397 0.48091 0.48151 0.48482 0.49430 0.50248 0.51009 0.51016 0.51526 0.52227 0.52503 0.53383 0.59116 0.78214 1.19262 1.25522 -1.02776829e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 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 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 2.65400 2.73150 2.69355 2.63247 2.06446 2.69285 2.74210 2.59917 2.06464 2.71843 2.74102 2.57831 2.06280 2.76205 2.77903 2.67429 2.66067 2.67388 2.80224 2.76256 2.66112 2.57827 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0.00022 0.00012 0.00015 0.00011 0.00012 0.00017 0.00018 0.00005 0.00003 0.00002 0.00000 -0.00022 -0.00047 -0.00019 -0.00044 -0.00020 -0.00024 -0.00018 -0.00022 0.00018 0.00015 0.00016 0.00013 0.00007 0.00008 0.00012 0.00013 0.00020 0.00006 0.00015 0.00001 0.00008 0.00006 0.00006 0.00004 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00008 -0.00003 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00008 0.00000 0.00007 -0.00003 0.00000 -0.00010 -0.00007 0.00004 0.00021 0.00018 0.00036 0.00011 -0.00005 -0.00009 0.00007 0.00001 0.00008 0.00003 0.00015 -0.00004 0.00007 -0.00006 -0.00017 -0.00013 0.00010 0.00013 -0.00011 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 -0.00000 0.00007 0.00006 0.00003 -0.00003 0.00002 -0.00004 0.00004 0.00004 0.00010 0.00011 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.65402 2.73149 2.69354 2.63246 2.06446 2.69286 2.74210 2.59916 2.06464 2.71846 2.74102 2.57827 2.06282 2.76204 2.77904 2.67430 2.66063 2.67387 2.80221 2.76258 2.66115 2.57827 2.77908 2.71855 2.06284 2.59893 2.74106 2.69315 2.06464 2.63218 2.74213 2.65432 2.06445 2.69332 2.73143 2.58790 2.06311 2.69673 2.06313 2.57877 2.06217 2.71050 2.06361 2.62573 2.67358 2.06554 2.63844 2.66447 2.06662 2.63926 2.06540 2.59233 3.33747 3.33751 3.31316 2.55980 2.69205 3.31312 2.69206 3.18979 3.18714 3.24484 2.56420 2.06497 3.24397 2.06508 2.63951 2.06565 2.66423 2.63857 2.06662 2.67354 2.62568 2.06554 2.71057 2.57869 2.06361 2.69687 2.06217 2.58773 2.06313 2.06311 2.18593 2.18593 2.08958 2.12435 2.06926 2.12242 2.07638 2.08438 2.13267 2.07300 2.07751 2.12326 2.06957 2.09032 2.14314 2.08224 2.05772 2.14412 2.04329 2.09557 2.07344 2.16594 2.04241 2.07952 2.07505 2.12705 2.13084 2.07394 2.07725 2.07865 2.12917 2.07429 2.07334 2.04275 2.16551 2.14411 2.09541 2.04349 2.14337 2.05737 2.08231 2.12324 2.09038 2.06953 2.13273 2.07747 2.07298 2.12243 2.08444 2.07632 2.12434 2.08960 2.06925 2.10282 2.07737 2.10300 2.11322 2.09067 2.07929 2.10102 2.08297 2.09919 2.10156 2.10696 2.07467 2.07850 2.07867 2.12601 2.11753 2.08555 2.08010 2.08516 2.07870 2.11932 2.11590 2.08237 2.08491 2.08866 2.07827 2.11592 2.13182 2.10020 2.05078 2.02570 2.12307 2.12280 2.15564 2.15525 1.96976 1.67138 2.04095 2.05528 2.18664 2.04094 2.18669 2.05525 1.67140 2.14694 2.12502 2.01122 1.68602 2.02011 2.07682 2.18626 2.02102 2.18610 2.07606 1.68641 2.13196 2.09980 2.05095 2.07798 2.08870 2.11616 2.11592 2.08493 2.08234 2.07866 2.08509 2.11943 2.11755 2.08009 2.08554 2.07872 2.07842 2.12604 2.10159 2.07463 2.10696 2.10108 2.09917 2.08294 2.11317 2.07929 2.09072 2.10285 2.07731 2.10303 3.11171 3.11150 3.14650 3.13825 -0.00088 -3.14113 3.14000 -0.00024 -0.00042 3.14060 -3.14133 -0.00030 -3.14048 0.00045 0.00041 3.14134 -3.13679 0.00130 0.00345 3.14153 3.13437 0.00096 -0.00371 -3.13711 3.13846 -0.00043 -0.00653 3.13776 -3.11503 0.01240 0.01828 -3.13748 3.12977 -0.03351 0.00215 3.12206 3.10260 -0.01110 -0.05247 3.11702 0.08423 -2.99892 -3.03505 0.16498 2.96127 -0.12140 -0.23464 2.96588 -2.61046 0.69184 0.58862 -2.39227 -0.13012 3.06361 2.95073 -0.13873 0.07349 -3.10200 -3.00750 0.10019 0.12833 -2.96292 -3.06550 0.12645 1.58709 -1.55114 -1.50399 1.64096 -2.96138 0.23810 0.13147 -2.95224 3.00860 -0.10254 -0.08276 3.08928 -0.08777 3.03322 2.99158 -0.17062 -0.59048 2.39043 2.61235 -0.68992 -3.13034 -0.00610 0.03129 -3.12766 3.11104 -0.02157 -0.01296 3.13762 -3.11184 0.05739 0.01302 -3.10094 -3.13454 0.00285 -0.00183 3.13557 3.13601 -0.00412 -0.00139 -3.14152 -3.13691 0.00745 0.00063 -3.13820 -3.13999 0.00080 0.00015 3.14094 3.14036 -0.00053 -0.00044 -3.14133 -3.14046 0.00058 0.00036 3.14140 0.00020 -3.14086 3.14108 0.00002 0.00014 -3.14108 3.14121 -0.00002 -0.00023 -3.14109 3.14100 0.00013 -0.00003 -3.14105 3.14086 -0.00017 -0.00134 -3.14131 3.13969 -0.00029 0.00075 3.13950 3.14073 -0.00370 -0.00729 3.13285 3.13713 -0.00592 -0.00281 3.11054 3.14024 -0.02959 -0.01149 3.10047 -3.12500 -0.01305 3.01659 -0.04301 0.04462 -3.01498 -2.84561 0.22179 2.84569 -0.22172 -0.13697 3.02978 0.00017 -3.11431 3.11449 0.00001 0.13672 -3.02987 -3.13971 -0.00127 3.13909 0.00061 0.00168 -3.14071 -0.00153 3.14096 3.14091 0.00022 0.00056 3.14131 0.01324 3.12648 -3.09536 0.01789 0.00094 -3.14147 -3.11213 0.02865 0.00773 -3.13661 -3.13305 0.00579 -0.00086 -3.14089 -3.13969 0.00347 0.00128 -3.13973 3.14130 0.00029 -0.00001 -3.14093 3.14100 0.00008 0.00022 -3.14103 3.14112 -0.00012 -0.00011 -3.14122 3.14114 0.00003 -0.00021 -3.14113 3.14089 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.001509 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.214293e-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 R78 R79 R80 R81 R82 R83 R84 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 28 29 29 30 31 31 32 32 34 34 35 36 36 37 37 39 39 40 41 41 42 43 43 44 45 45 46 46 47 47 48 69 71 2 44 48 3 49 4 42 5 50 6 40 7 51 8 28 9 39 10 34 11 27 12 28 13 52 14 26 15 53 16 24 17 54 18 22 19 55 20 56 21 57 22 58 23 24 59 25 26 60 27 61 29 30 33 31 32 69 33 71 35 38 36 37 74 38 73 40 62 41 42 63 43 44 64 45 46 65 47 66 48 67 68 70 72 1.4044 1.4454 1.4254 1.393 1.0925 1.425 1.4511 1.3754 1.0926 1.4385 1.4505 1.3644 1.0916 1.4616 1.4706 1.4152 1.408 1.415 1.4829 1.4619 1.4082 1.3644 1.4706 1.4386 1.0916 1.3753 1.4505 1.4251 1.0926 1.3929 1.4511 1.4046 1.0925 1.4253 1.4454 1.3694 1.0918 1.4271 1.0918 1.3646 1.0913 1.4343 1.092 1.3895 1.4148 1.093 1.3962 1.41 1.0936 1.3967 1.093 1.3718 1.7661 1.7661 1.7532 1.3546 1.4246 1.7533 1.4246 1.688 1.6865 1.7171 1.3569 1.0927 1.7166 1.0928 1.3967 1.0931 1.4099 1.3963 1.0936 1.4148 1.3894 1.093 1.4344 1.3646 1.092 1.4271 1.0913 1.3694 1.0918 1.0918 1.1568 1.1568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 44 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 22 22 24 15 15 23 24 24 26 13 13 25 10 10 26 7 7 11 28 28 30 29 30 30 32 31 31 33 29 9 9 35 34 35 35 37 36 36 38 34 8 8 40 5 5 39 40 40 42 3 3 41 42 42 44 1 1 43 44 44 46 45 45 47 46 46 48 1 1 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 32 33 34 34 34 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 44 48 48 3 49 49 4 42 42 5 50 50 6 40 40 7 51 51 8 28 28 9 39 39 10 34 34 11 27 27 12 28 28 13 52 52 14 26 26 15 53 53 16 24 24 17 54 54 18 22 22 19 55 55 20 56 56 21 57 57 22 58 58 21 23 23 24 59 59 23 25 25 26 60 60 25 27 27 26 61 61 11 29 29 30 33 33 31 32 69 69 33 71 71 32 35 38 38 36 37 74 74 38 73 73 37 40 62 62 39 41 41 42 63 63 41 43 43 44 64 64 43 45 45 46 65 65 47 66 66 48 67 67 47 68 68 119.7243 121.7161 118.5596 121.6057 118.9683 119.426 122.1933 118.774 119.0324 121.6545 118.5777 119.7661 122.7924 119.3032 117.8997 122.8498 117.071 120.0675 118.797 124.1016 117.0217 119.1471 118.8926 121.871 122.0888 118.8298 119.0154 119.097 121.9913 118.8502 118.7923 117.0391 124.0781 122.848 120.0587 117.0834 122.8055 117.8799 119.3073 121.6525 119.7698 118.5757 122.1959 119.0308 118.7729 121.6062 119.4288 118.965 121.7155 119.7252 118.5593 120.4831 119.0238 120.4931 121.0784 119.787 119.1346 120.3798 119.3454 120.2748 120.4104 120.7201 118.8695 119.089 119.0992 121.8117 121.3255 119.4934 119.181 119.4709 119.1005 121.4285 121.2318 119.3109 119.4572 119.6715 119.075 121.234 122.1434 120.3316 117.5031 116.0642 121.6435 121.628 123.506 123.4904 112.8589 95.7626 116.9391 117.7605 125.283 116.9355 125.2907 117.7566 95.7647 123.0098 121.7556 115.2343 96.6023 115.7431 118.9939 125.263 115.7958 125.2552 118.9489 96.6244 122.1527 120.3084 117.5117 119.0592 119.6733 121.2477 121.2333 119.4568 119.3099 119.0986 119.4669 121.4343 121.3268 119.1799 119.4932 119.1021 119.0847 121.8132 120.4125 118.8672 120.7203 120.3828 120.2739 119.3433 121.0759 119.1346 119.7895 120.4845 119.0208 120.4947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A137 A138 A139 31 32 31 69 71 69 70 72 70 16 1 16 -1 -1 -2 178.2874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2772 180.2787 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 44 44 48 48 2 2 48 48 2 2 44 44 1 1 49 49 2 2 42 42 2 2 4 4 3 3 50 50 4 4 40 40 4 4 6 6 5 5 51 51 6 6 28 28 6 6 8 8 7 7 39 39 7 7 9 9 8 8 34 34 8 8 10 10 9 9 27 27 9 9 11 11 10 10 28 28 10 10 12 12 11 11 52 52 12 12 26 26 12 12 14 14 13 13 53 53 14 14 24 24 14 14 16 16 15 15 54 54 16 16 22 22 16 16 18 18 17 17 55 55 18 18 56 56 19 19 57 57 20 20 58 58 17 17 21 21 22 22 59 59 15 15 23 23 24 24 60 60 13 13 25 25 7 7 11 11 28 33 28 30 29 29 30 30 69 69 31 71 9 38 9 35 34 34 35 35 74 74 36 73 8 8 62 62 5 5 39 39 40 40 63 63 3 3 41 41 42 42 64 64 1 1 43 43 44 44 65 65 45 45 66 66 46 46 67 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 31 31 31 31 32 32 34 34 34 34 35 35 36 36 36 36 37 37 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 2 2 2 2 44 44 44 44 48 48 48 48 3 3 3 3 4 4 4 4 42 42 42 42 5 5 5 5 6 6 6 6 40 40 40 40 7 7 7 7 8 8 8 8 28 28 28 28 9 9 9 9 39 39 39 39 10 10 10 10 34 34 34 34 11 11 11 11 27 27 27 27 12 12 12 12 28 28 28 28 13 13 13 13 14 14 14 14 26 26 26 26 15 15 15 15 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 33 33 31 31 32 32 32 32 33 33 35 35 38 38 36 36 37 37 37 37 38 38 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 3 49 3 49 43 45 43 45 47 68 47 68 4 42 4 42 5 50 5 50 41 43 41 43 6 40 6 40 7 51 7 51 39 41 39 41 8 28 8 28 9 39 9 39 11 29 11 29 10 34 10 34 40 62 40 62 11 27 11 27 35 38 35 38 12 28 12 28 26 61 26 61 13 52 13 52 7 29 7 29 14 26 14 26 15 53 15 53 25 27 25 27 16 24 16 24 17 54 17 54 23 25 23 25 18 22 18 22 19 55 19 55 21 23 21 23 20 56 20 56 21 57 21 57 22 58 22 58 17 23 17 23 24 59 24 59 15 25 15 25 26 60 26 60 13 27 13 27 10 61 10 61 30 33 30 33 31 31 32 32 32 69 33 71 33 71 29 29 36 36 37 37 37 74 38 73 38 73 34 34 5 41 5 41 42 63 42 63 3 43 3 43 44 64 44 64 1 45 1 45 46 65 46 65 47 66 47 66 48 67 48 67 1 68 1 -0.0507 -179.9736 179.9088 -0.014 -0.0239 179.9436 -179.9848 -0.0172 -179.9365 0.0254 0.0235 179.9854 -179.7255 0.0739 0.197 179.9964 179.5849 0.0533 -0.2139 -179.7456 179.8217 -0.0242 -0.3725 179.7816 -178.4805 0.71 1.0457 -179.7638 179.3186 -1.9228 0.1174 178.876 177.7716 -0.6339 -2.9984 178.5961 4.8238 -171.8289 -173.8989 9.4484 169.6806 -6.947 -13.4305 169.9419 -149.5695 39.6303 33.7232 -137.077 -7.4658 175.5197 169.0572 -7.9572 4.2047 -177.738 -172.3269 5.7304 7.3498 -169.7644 -175.6411 7.2447 90.9462 -88.847 -86.1614 94.0454 -169.663 13.6557 7.5428 -169.1385 172.37 -5.8832 -4.7511 176.9957 -5.0327 173.7857 171.3982 -9.7834 -33.8435 136.9583 149.6682 -39.53 -179.3596 -0.353 1.789 -179.2044 178.2492 -1.2356 -0.7438 179.7714 -178.2945 3.2928 0.748 -177.6647 -179.5959 0.1633 -0.1051 179.6541 179.6805 -0.2358 -0.0793 -179.9957 -179.7318 0.4281 0.0357 -179.8043 -179.9084 0.0457 0.0084 179.9624 179.9292 -0.0303 -0.0254 -179.9849 -179.9352 0.0334 0.0203 179.9889 0.0115 -179.9579 179.9705 0.001 0.0081 -179.9708 179.9778 -0.0012 -0.0129 -179.9715 179.9658 0.0073 -0.0015 -179.9691 179.9579 -0.0098 -0.0766 -179.9843 179.891 -0.0167 0.0427 179.8789 179.9507 -0.2131 -0.4184 179.4976 179.7448 -0.3393 -0.1614 178.2161 179.9228 -1.6997 -0.6569 177.6433 -179.0439 -0.7437 172.8355 -2.4764 2.5461 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0613714073 C46H22N2S4(2+) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708.7656000000002 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0.0713370 0.0220139 0.0183722 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 768 768 768 768 768 MxSgAt= 74 MxSgA2= 74. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 775 775 775 779 MxSgAt= 74 MxSgA2= 74. 1 2.50674736e-02 -4.97351439e+00 -1.67927706e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 16 6 6 16 6 16 6 6 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 6 7 1 1 -0.002204805 -0.000936313 0.000001376 0.003741694 0.000036699 -0.000019803 -0.004261218 -0.000288021 -0.000057768 0.005938152 -0.000237944 0.000010920 -0.006147626 0.000293541 -0.000339038 0.005841501 -0.003663616 0.001707085 -0.010928802 0.001440278 -0.006114104 -0.000971106 0.000871120 -0.003765069 0.000400186 -0.006859493 -0.000030843 0.000857794 0.000960823 0.003741539 0.011058947 0.001559654 0.006150061 -0.005761549 -0.003739539 -0.001780877 0.006135025 0.000284599 0.000312955 -0.005939524 -0.000239293 -0.000013091 0.004257874 -0.000281780 0.000058664 -0.003740629 0.000037327 0.000020145 0.002200066 -0.000934336 -0.000001027 -0.001583340 0.000270286 0.000003616 0.000335454 -0.000972783 0.000001648 0.000277886 0.000349948 0.000002875 -0.000378637 -0.000234661 0.000004052 0.000675433 0.000314035 0.000004254 -0.000187879 -0.000530428 0.000027803 0.000144413 0.000225873 0.000031574 0.000751702 -0.000887508 -0.000059808 -0.001293908 0.000802106 0.000389247 0.003627456 0.000722258 -0.001253174 -0.000369951 0.023144141 0.000030122 0.000454873 -0.018700313 -0.000014403 0.003991783 0.000517891 0.012604993 0.019724573 0.057963780 0.034943295 -0.019045185 0.058084590 -0.035039009 -0.004317910 0.000312543 -0.012577177 -0.000494969 0.002515790 0.000032458 0.001397431 -0.004914691 -0.004956124 0.004447875 0.006764748 0.008797131 -0.004315875 0.006819578 -0.008895774 -0.001163785 -0.004670998 0.004924103 -0.003724166 0.000779683 0.001309533 0.001296651 0.000818365 -0.000372184 -0.000741175 -0.000881271 0.000064513 -0.000148954 0.000225968 -0.000034958 0.000193310 -0.000528260 -0.000027660 -0.000675105 0.000318261 -0.000004460 0.000380943 -0.000233849 -0.000004187 -0.000276617 0.000351460 -0.000002793 -0.000337114 -0.000973462 -0.000001794 0.001582410 0.000271168 -0.000003674 0.000052896 -0.000078876 0.000016814 0.000016531 -0.000079995 0.000134233 -0.002138727 -0.002797851 0.002325015 0.002238326 -0.002925674 -0.002347690 -0.000015505 -0.000078321 -0.000138393 -0.000052553 -0.000078637 -0.000016775 -0.000017617 -0.000056081 -0.000004490 -0.000020254 0.000005538 -0.000002465 -0.000032211 0.000023142 -0.000002925 0.000032088 0.000021189 -0.000007848 0.000045232 -0.000010122 -0.000027916 0.000082542 -0.000082522 -0.000122285 0.002207175 0.002813985 -0.002553860 -0.002306115 0.002948156 0.002599700 -0.000083978 -0.000084302 0.000127984 -0.000046013 -0.000011227 0.000028158 -0.000032170 0.000021034 0.000007809 0.000031910 0.000023297 0.000002897 0.000019903 0.000005566 0.000002520 0.000017652 -0.000056829 0.000004595 -0.012166772 -0.036916796 -0.024254599 -0.005164992 -0.016475851 -0.009722523 0.011671805 -0.037016396 0.024376517 0.004964934 -0.016505881 0.009763622 0.004556231 -0.004489392 0.008426754 -0.004563920 -0.004465106 -0.008420012 0.058084590 0.008909402 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 0 1 -3465.29095384632 -3465.29159906306 -0.000645216740 -3465.29163447121 -0.000035408151 -3465.29162458919 0.000009882022 -3465.29162085691 0.000003732275 -3465.29162153820 -0.000000681292 -3465.29115673876 0.000464799443 -3465.29126104147 -0.000104302711 -3465.29126150531 -0.000000463835 -3465.29126154048 -0.000000035176 -3465.29126156482 -0.000000024338 -3465.29126156992 -0.000000005100 -3465.29126157266 -0.000000002739 -3465.29126157414 -0.000000001481 -3465.29126157434 -0.000000000204 -3465.29126157427 0.000000000076 -3465.29126157436 -0.000000000091 -3465.29126157460 -0.000000000244 -3465.29126157 18 3.441776970927e+03 -2.121846252856e+04 7.727156082887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4563402752 LenX= 4561744838 LenY= 4560923096 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT211649.800S 2026-09-10T20:18:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S C C S C S C C S C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H C N C N H H 0.065092 -0.071241 0.085964 -0.078061 0.090151 -0.096247 0.081951 0.065325 0.098248 0.064904 0.082311 -0.096519 0.090253 -0.078154 0.086042 -0.071297 0.065121 -0.013230 0.003515 0.000523 -0.011809 0.061805 -0.067770 0.081499 -0.070473 0.084301 -0.083681 0.078101 -0.328111 0.415679 -0.147428 -0.147714 0.416819 -0.345010 0.366901 -0.042672 -0.042843 0.368011 -0.083959 0.084405 -0.070556 0.081583 -0.067824 0.061838 -0.011831 0.000535 0.003506 -0.013212 0.019607 0.016269 0.006431 0.006510 0.016144 0.019578 0.034322 0.059031 0.058077 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2.85024 2.87353 2.89246 2.89752 2.91622 2.93984 2.94400 2.95709 2.96172 2.97791 2.98269 3.00115 3.00559 3.01830 3.02302 3.05790 3.06528 3.08361 3.08498 3.08689 3.11117 3.14835 3.17372 3.20565 3.26061 3.32355 3.39190 3.43476 3.44386 3.50079 3.51255 3.52639 3.56722 3.56749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S C C S C S C C S C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H C N C N H H 0.062420 -0.057677 0.074134 -0.050962 0.069940 -0.073288 0.020768 0.066930 0.083613 0.069389 0.020967 -0.073460 0.069654 -0.050707 0.074116 -0.057546 0.062458 -0.020709 0.016456 0.000791 -0.003929 0.045780 -0.032647 0.056440 -0.022355 0.064980 -0.041174 0.092621 -0.204631 0.204988 -0.114204 -0.114278 0.205190 -0.389156 0.388353 -0.052255 -0.054072 0.407314 -0.039350 0.065216 -0.022638 0.056631 -0.033037 0.045927 -0.004068 0.000778 0.016294 -0.020667 0.032699 0.034659 0.047247 0.047454 0.034752 0.032812 0.044472 0.068535 0.064568 0.039362 0.028805 0.028657 0.011356 0.010977 0.028377 0.028597 0.039225 0.064452 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Gaussian 16 GINC-GATCHAN85 ISARFRAZ OPT ES64L-G16RevA.03 216 C1[X(C46H22N2S4)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708.7656000000002 AuxInfo=1/0/N: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;31;32;34;36;37;39;40;41;42;43;44;45;46;47;48;69;71;70;72;30;33;35;38;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;73;74/rA:74nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0N0C0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.4699,-.2353,1.476;7.2651,.4677,1.6391;6.0657,-.0074,1.1135;4.8373,.6984,1.2665;3.6608,.2231,.7356;2.4134,.9308,.8479;1.2484,.467,.31;1.2395,-.8521,-.3192;.0016,-1.4349,-.681;-1.2369,-.8559,-.3163;-1.2468,.4624,.3154;-2.4114,.9231,.8566;-3.6586,.2153,.7421;-4.8347,.6868,1.277;-6.0638,-.0166,1.1174;-7.2628,.4545,1.6472;-8.4684,-.2456,1.4768;-9.6969,.2354,2.0162;-10.8581,-.4671,1.8335;-10.8704,-1.6928,1.1027;-9.7169,-2.1899,.5694;-8.4778,-1.4869,.7364;-7.2866,-1.9661,.2054;-6.0705,-1.263,.3744;-4.8719,-1.7437,-.1562;-3.6632,-1.037,.0102;-2.4579,-1.536,-.4886;-.0007,1.2413,.2565;-.004,2.5833,-.0278;-1.4779,3.5219,-.2847;-.6881,4.8808,-1.0616;.6665,4.8832,-1.0652;1.4652,3.5269,-.2928;.005,-2.7267,-1.4091;-.0494,-4.2224,-.6284;-.0119,-5.1875,-2.0481;.0459,-4.5081,-3.2213;.0695,-2.7965,-3.0929;2.4591,-1.5365,-.4821;3.6647,-1.0353,.0143;4.8723,-1.7454,-.144;6.0714,-1.2609,.3826;7.2867,-1.967,.2211;8.4782,-1.4839,.7479;9.7166,-2.1899,.5886;10.8704,-1.6888,1.1174;10.8593,-.4559,1.8361;9.6988,.2496,2.0112;7.2731,1.4104,2.1912;4.8423,1.6435,1.8145;2.4221,1.8668,1.4095;-2.42,1.8571,1.4214;-4.8392,1.6273,1.833;-7.27,1.3918,2.2085;-9.6985,1.1723,2.5766;-11.7928,-.0879,2.2511;-11.812,-2.2292,.9739;-9.72,-3.127,.0088;-7.2863,-2.904,-.3559;-4.8715,-2.6869,-.7097;-2.4848,-2.5006,-1.0017;2.4841,-2.5078,-.9828;4.8712,-2.6938,-.6885;7.2857,-2.9104,-.3308;9.7189,-3.1326,.0373;11.8114,-2.2275,.9944;11.7942,-.0736,2.2503;9.7012,1.1921,2.5623;-1.5142,5.9046,-1.6081;-2.2131,6.7158,-2.0459;1.4862,5.9098,-1.6162;2.1799,6.7235,-2.0574;.0766,-4.9646,-4.2137;-.0346,-6.2756,-1.9497; OPT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 32 12 12 32 12 32 12 12 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 14 12 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 0 2 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 13.6000000 3.6000000 13.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 4.5500000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "b-09-CN-tilt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 28 29 29 30 31 31 32 32 34 34 35 36 36 37 37 39 39 40 41 41 42 43 43 44 45 45 46 46 47 47 48 69 71 2 44 48 3 49 4 42 5 50 6 40 7 51 8 28 9 39 10 34 11 27 12 28 13 52 14 26 15 53 16 24 17 54 18 22 19 55 20 56 21 57 22 58 23 24 59 25 26 60 27 61 29 30 33 31 32 69 33 71 35 38 36 37 74 38 73 40 62 41 42 63 43 44 64 45 46 65 47 66 48 67 68 70 72 1.4044 1.4454 1.4254 1.393 1.0925 1.425 1.4511 1.3754 1.0926 1.4385 1.4505 1.3644 1.0916 1.4616 1.4706 1.4152 1.408 1.415 1.4829 1.4619 1.4082 1.3644 1.4706 1.4386 1.0916 1.3753 1.4505 1.4251 1.0926 1.3929 1.4511 1.4046 1.0925 1.4253 1.4454 1.3694 1.0918 1.4271 1.0918 1.3646 1.0913 1.4343 1.092 1.3895 1.4148 1.093 1.3962 1.41 1.0936 1.3967 1.093 1.3718 1.7661 1.7661 1.7532 1.3546 1.4246 1.7533 1.4246 1.688 1.6865 1.7171 1.3569 1.0927 1.7166 1.0928 1.3967 1.0931 1.4099 1.3963 1.0936 1.4148 1.3894 1.093 1.4344 1.3646 1.092 1.4271 1.0913 1.3694 1.0918 1.0918 1.1568 1.1568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 44 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 22 22 24 15 15 23 24 24 26 13 13 25 10 10 26 7 7 11 28 28 30 29 30 30 32 31 31 33 29 9 9 35 34 35 35 37 36 36 38 34 8 8 40 5 5 39 40 40 42 3 3 41 42 42 44 1 1 43 44 44 46 45 45 47 46 46 48 1 1 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 32 33 34 34 34 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 44 48 48 3 49 49 4 42 42 5 50 50 6 40 40 7 51 51 8 28 28 9 39 39 10 34 34 11 27 27 12 28 28 13 52 52 14 26 26 15 53 53 16 24 24 17 54 54 18 22 22 19 55 55 20 56 56 21 57 57 22 58 58 21 23 23 24 59 59 23 25 25 26 60 60 25 27 27 26 61 61 11 29 29 30 33 33 31 32 69 69 33 71 71 32 35 38 38 36 37 74 74 38 73 73 37 40 62 62 39 41 41 42 63 63 41 43 43 44 64 64 43 45 45 46 65 65 47 66 66 48 67 67 47 68 68 119.7243 121.7161 118.5596 121.6057 118.9683 119.426 122.1933 118.774 119.0324 121.6545 118.5777 119.7661 122.7924 119.3032 117.8997 122.8498 117.071 120.0675 118.797 124.1016 117.0217 119.1471 118.8926 121.871 122.0888 118.8298 119.0154 119.097 121.9913 118.8502 118.7923 117.0391 124.0781 122.848 120.0587 117.0834 122.8055 117.8799 119.3073 121.6525 119.7698 118.5757 122.1959 119.0308 118.7729 121.6062 119.4288 118.965 121.7155 119.7252 118.5593 120.4831 119.0238 120.4931 121.0784 119.787 119.1346 120.3798 119.3454 120.2748 120.4104 120.7201 118.8695 119.089 119.0992 121.8117 121.3255 119.4934 119.181 119.4709 119.1005 121.4285 121.2318 119.3109 119.4572 119.6715 119.075 121.234 122.1434 120.3316 117.5031 116.0642 121.6435 121.628 123.506 123.4904 112.8589 95.7626 116.9391 117.7605 125.283 116.9355 125.2907 117.7566 95.7647 123.0098 121.7556 115.2343 96.6023 115.7431 118.9939 125.263 115.7958 125.2552 118.9489 96.6244 122.1527 120.3084 117.5117 119.0592 119.6733 121.2477 121.2333 119.4568 119.3099 119.0986 119.4669 121.4343 121.3268 119.1799 119.4932 119.1021 119.0847 121.8132 120.4125 118.8672 120.7203 120.3828 120.2739 119.3433 121.0759 119.1346 119.7895 120.4845 119.0208 120.4947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A137 A138 A139 A140 31 32 31 32 69 71 69 71 70 72 70 72 16 1 16 1 -1 -1 -2 -2 178.2874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2772 180.2787 179.8371 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 44 44 48 48 2 2 48 48 2 2 44 44 1 1 49 49 2 2 42 42 2 2 4 4 3 3 50 50 4 4 40 40 4 4 6 6 5 5 51 51 6 6 28 28 6 6 8 8 7 7 39 39 7 7 9 9 8 8 34 34 8 8 10 10 9 9 27 27 9 9 11 11 10 10 28 28 10 10 12 12 11 11 52 52 12 12 26 26 12 12 14 14 13 13 53 53 14 14 24 24 14 14 16 16 15 15 54 54 16 16 22 22 16 16 18 18 17 17 55 55 18 18 56 56 19 19 57 57 20 20 58 58 17 17 21 21 22 22 59 59 15 15 23 23 24 24 60 60 13 13 25 25 7 7 11 11 28 33 28 30 29 29 30 30 69 69 31 71 9 38 9 35 34 34 35 35 74 74 36 73 8 8 62 62 5 5 39 39 40 40 63 63 3 3 41 41 42 42 64 64 1 1 43 43 44 44 65 65 45 45 66 66 46 46 67 67 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 31 31 31 31 32 32 34 34 34 34 35 35 36 36 36 36 37 37 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 2 2 2 2 44 44 44 44 48 48 48 48 3 3 3 3 4 4 4 4 42 42 42 42 5 5 5 5 6 6 6 6 40 40 40 40 7 7 7 7 8 8 8 8 28 28 28 28 9 9 9 9 39 39 39 39 10 10 10 10 34 34 34 34 11 11 11 11 27 27 27 27 12 12 12 12 28 28 28 28 13 13 13 13 14 14 14 14 26 26 26 26 15 15 15 15 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 33 33 31 31 32 32 32 32 33 33 35 35 38 38 36 36 37 37 37 37 38 38 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 3 49 3 49 43 45 43 45 47 68 47 68 4 42 4 42 5 50 5 50 41 43 41 43 6 40 6 40 7 51 7 51 39 41 39 41 8 28 8 28 9 39 9 39 11 29 11 29 10 34 10 34 40 62 40 62 11 27 11 27 35 38 35 38 12 28 12 28 26 61 26 61 13 52 13 52 7 29 7 29 14 26 14 26 15 53 15 53 25 27 25 27 16 24 16 24 17 54 17 54 23 25 23 25 18 22 18 22 19 55 19 55 21 23 21 23 20 56 20 56 21 57 21 57 22 58 22 58 17 23 17 23 24 59 24 59 15 25 15 25 26 60 26 60 13 27 13 27 10 61 10 61 30 33 30 33 31 31 32 32 32 69 33 71 33 71 29 29 36 36 37 37 37 74 38 73 38 73 34 34 5 41 5 41 42 63 42 63 3 43 3 43 44 64 44 64 1 45 1 45 46 65 46 65 47 66 47 66 48 67 48 67 1 68 1 68 -0.0507 -179.9736 179.9088 -0.014 -0.0239 179.9436 -179.9848 -0.0172 -179.9365 0.0254 0.0235 179.9854 -179.7255 0.0739 0.197 179.9964 179.5849 0.0533 -0.2139 -179.7456 179.8217 -0.0242 -0.3725 179.7816 -178.4805 0.71 1.0457 -179.7638 179.3186 -1.9228 0.1174 178.876 177.7716 -0.6339 -2.9984 178.5961 4.8238 -171.8289 -173.8989 9.4484 169.6806 -6.947 -13.4305 169.9419 -149.5695 39.6303 33.7232 -137.077 -7.4658 175.5197 169.0572 -7.9572 4.2047 -177.738 -172.3269 5.7304 7.3498 -169.7644 -175.6411 7.2447 90.9462 -88.847 -86.1614 94.0454 -169.663 13.6557 7.5428 -169.1385 172.37 -5.8832 -4.7511 176.9957 -5.0327 173.7857 171.3982 -9.7834 -33.8435 136.9583 149.6682 -39.53 -179.3596 -0.353 1.789 -179.2044 178.2492 -1.2356 -0.7438 179.7714 -178.2945 3.2928 0.748 -177.6647 -179.5959 0.1633 -0.1051 179.6541 179.6805 -0.2358 -0.0793 -179.9957 -179.7318 0.4281 0.0357 -179.8043 -179.9084 0.0457 0.0084 179.9624 179.9292 -0.0303 -0.0254 -179.9849 -179.9352 0.0334 0.0203 179.9889 0.0115 -179.9579 179.9705 0.001 0.0081 -179.9708 179.9778 -0.0012 -0.0129 -179.9715 179.9658 0.0073 -0.0015 -179.9691 179.9579 -0.0098 -0.0766 -179.9843 179.891 -0.0167 0.0427 179.8789 179.9507 -0.2131 -0.4184 179.4976 179.7448 -0.3393 -0.1614 178.2161 179.9228 -1.6997 -0.6569 177.6433 -179.0439 -0.7437 172.8355 -2.4764 2.5461 -172.7658 -163.0473 12.7105 163.0512 -12.7074 -7.8485 173.5888 0.008 -178.4453 178.4498 -0.0035 7.8372 -173.5894 -179.8844 -0.0787 179.8495 0.0412 0.0991 -179.9467 -0.0869 179.9635 179.9621 0.0126 0.0279 179.9808 0.7567 179.1361 -177.3523 1.0271 0.0516 -179.9951 -178.318 1.6353 0.4432 -179.714 -179.5101 0.3327 -0.0499 -179.9601 -179.8921 0.1977 0.0734 -179.8932 179.9833 0.0167 -0.0004 -179.962 179.9662 0.0046 0.0123 -179.9678 179.9731 -0.007 -0.0063 -179.9786 179.9741 0.0017 -0.0121 -179.9735 179.9601 -0.0013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00963 0.01028 0.01123 0.01266 0.01268 0.01329 0.01355 0.01422 0.01424 0.01445 0.01471 0.01525 0.01528 0.01544 0.01627 0.01669 0.01677 0.01706 0.01796 0.01797 0.01839 0.01865 0.01976 0.02005 0.02014 0.02104 0.02111 0.02118 0.02126 0.02139 0.02179 0.02193 0.02218 0.02238 0.02248 0.02272 0.02311 0.02313 0.02337 0.02342 0.02391 0.02410 0.02430 0.02457 0.02459 0.02500 0.02564 0.02565 0.02591 0.02595 0.02628 0.02666 0.02669 0.02758 0.02779 0.02856 0.02857 0.02877 0.02942 0.02948 0.02972 0.03001 0.03022 0.03047 0.03283 0.03813 0.04113 0.04468 0.07029 0.07196 0.08887 0.09200 0.09838 0.10153 0.11218 0.11255 0.11305 0.11515 0.11649 0.11742 0.11795 0.11800 0.11973 0.12080 0.12108 0.12174 0.12240 0.12328 0.12357 0.12359 0.12437 0.12484 0.12681 0.12688 0.12956 0.13647 0.14265 0.15662 0.15832 0.16791 0.17168 0.17251 0.17439 0.17604 0.17800 0.17841 0.18024 0.18071 0.18119 0.18429 0.18511 0.18752 0.19270 0.19358 0.19429 0.19481 0.19592 0.19688 0.19881 0.19957 0.20019 0.20230 0.20269 0.20315 0.20511 0.20568 0.20601 0.20746 0.21343 0.21634 0.22569 0.23327 0.24635 0.24781 0.25253 0.25831 0.26335 0.27256 0.27812 0.29247 0.29443 0.29709 0.30533 0.31590 0.31712 0.31785 0.32470 0.33372 0.33982 0.35216 0.35364 0.36065 0.36091 0.36163 0.36191 0.36225 0.36279 0.36321 0.36323 0.36362 0.36423 0.36431 0.36488 0.36490 0.36602 0.36621 0.36636 0.36704 0.36707 0.36793 0.36800 0.36840 0.36850 0.36878 0.36924 0.37026 0.37243 0.37658 0.38109 0.38180 0.38550 0.38652 0.39803 0.40201 0.41358 0.41551 0.41572 0.41902 0.42335 0.43858 0.43924 0.44533 0.44740 0.46635 0.46656 0.47414 0.47514 0.49323 0.51205 0.51234 0.51260 0.52504 0.52520 0.53192 0.53213 0.53256 0.54134 0.54146 0.54298 0.54823 0.55302 0.59200 0.63342 1.29899 1.30011 Angle between quadratic step and forces= 80.90 degrees. 1 2 0.00087869 0.00000083 0.00000071 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 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 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 2.65400 2.73150 2.69355 2.63247 2.06446 2.69285 2.74210 2.59917 2.06464 2.71843 2.74102 2.57831 2.06280 2.76205 2.77903 2.67429 2.66067 2.67388 2.80224 2.76256 2.66112 2.57827 2.77906 2.71855 2.06284 2.59895 2.74105 2.69313 2.06464 2.63221 2.74213 2.65429 2.06445 2.69334 2.73143 2.58788 2.06311 2.69674 2.06313 2.57876 2.06217 2.71050 2.06361 2.62573 2.67357 2.06554 2.63846 2.66445 2.06662 2.63929 2.06541 2.59240 3.33750 3.33744 3.31314 2.55978 2.69208 3.31317 2.69206 3.18980 3.18710 3.24483 2.56420 2.06497 3.24398 2.06508 2.63947 2.06564 2.66426 2.63854 2.06662 2.67356 2.62567 2.06554 2.71058 2.57868 2.06361 2.69688 2.06217 2.58773 2.06313 2.06311 2.18595 2.18595 2.08958 2.12435 2.06925 2.12242 2.07639 2.08438 2.13267 2.07300 2.07751 2.12327 2.06957 2.09031 2.14313 2.08223 2.05774 2.14413 2.04327 2.09557 2.07340 2.16598 2.04241 2.07951 2.07507 2.12705 2.13085 2.07397 2.07721 2.07863 2.12915 2.07433 2.07332 2.04272 2.16557 2.14410 2.09542 2.04349 2.14336 2.05739 2.08231 2.12324 2.09038 2.06954 2.13272 2.07748 2.07298 2.12243 2.08443 2.07633 2.12434 2.08960 2.06925 2.10283 2.07736 2.10300 2.11322 2.09068 2.07929 2.10102 2.08297 2.09919 2.10156 2.10696 2.07466 2.07850 2.07867 2.12602 2.11753 2.08555 2.08010 2.08516 2.07870 2.11933 2.11589 2.08237 2.08492 2.08866 2.07825 2.11593 2.13180 2.10018 2.05082 2.02570 2.12308 2.12281 2.15559 2.15531 1.96976 1.67137 2.04097 2.05531 2.18660 2.04091 2.18674 2.05524 1.67141 2.14693 2.12504 2.01122 1.68603 2.02010 2.07684 2.18625 2.02102 2.18612 2.07605 1.68641 2.13197 2.09978 2.05097 2.07798 2.08869 2.11617 2.11592 2.08491 2.08235 2.07866 2.08509 2.11943 2.11755 2.08008 2.08555 2.07872 2.07842 2.12604 2.10159 2.07462 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-0.00001 -0.00000 0.00001 0.00004 0.00001 0.00004 -0.00000 0.00002 -0.00004 -0.00001 0.00007 0.00016 0.00005 0.00014 -0.00008 -0.00012 -0.00017 -0.00021 -0.00000 0.00019 0.00015 0.00035 0.00010 -0.00008 -0.00009 0.00008 0.00004 0.00010 0.00000 0.00013 -0.00006 0.00007 -0.00005 -0.00018 -0.00019 0.00016 0.00021 -0.00013 -0.00014 -0.00010 0.00007 0.00002 0.00003 -0.00002 0.00004 0.00009 -0.00000 -0.00006 -0.00009 -0.00014 0.00008 0.00008 0.00014 0.00014 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.65402 2.73149 2.69354 2.63246 2.06446 2.69287 2.74210 2.59916 2.06464 2.71846 2.74103 2.57828 2.06283 2.76205 2.77899 2.67431 2.66062 2.67385 2.80220 2.76258 2.66115 2.57827 2.77910 2.71855 2.06284 2.59893 2.74106 2.69315 2.06464 2.63218 2.74214 2.65432 2.06445 2.69332 2.73143 2.58790 2.06311 2.69672 2.06313 2.57877 2.06217 2.71049 2.06361 2.62573 2.67358 2.06554 2.63843 2.66449 2.06662 2.63925 2.06542 2.59237 3.33743 3.33756 3.31316 2.55981 2.69205 3.31309 2.69206 3.18978 3.18717 3.24485 2.56419 2.06497 3.24396 2.06508 2.63953 2.06565 2.66422 2.63858 2.06662 2.67353 2.62569 2.06554 2.71057 2.57869 2.06361 2.69686 2.06217 2.58774 2.06313 2.06311 2.18593 2.18593 2.08958 2.12435 2.06926 2.12242 2.07638 2.08439 2.13267 2.07300 2.07751 2.12326 2.06956 2.09033 2.14315 2.08224 2.05771 2.14412 2.04331 2.09556 2.07344 2.16592 2.04244 2.07950 2.07503 2.12710 2.13084 2.07402 2.07717 2.07867 2.12913 2.07430 2.07336 2.04275 2.16551 2.14410 2.09542 2.04349 2.14337 2.05737 2.08231 2.12325 2.09038 2.06952 2.13273 2.07746 2.07298 2.12243 2.08445 2.07631 2.12434 2.08960 2.06925 2.10282 2.07738 2.10299 2.11322 2.09067 2.07930 2.10102 2.08298 2.09919 2.10155 2.10696 2.07467 2.07850 2.07867 2.12601 2.11753 2.08555 2.08010 2.08516 2.07871 2.11932 2.11590 2.08238 2.08491 2.08865 2.07828 2.11592 2.13183 2.10018 2.05079 2.02571 2.12308 2.12278 2.15567 2.15522 1.96976 1.67140 2.04094 2.05526 2.18668 2.04095 2.18665 2.05529 1.67140 2.14694 2.12504 2.01121 1.68604 2.02009 2.07682 2.18628 2.02103 2.18609 2.07606 1.68641 2.13196 2.09982 2.05093 2.07798 2.08870 2.11616 2.11592 2.08494 2.08233 2.07866 2.08510 2.11943 2.11755 2.08010 2.08553 2.07872 2.07842 2.12604 2.10159 2.07463 2.10696 2.10108 2.09917 2.08294 2.11317 2.07930 2.09072 2.10285 2.07731 2.10303 3.11170 3.11153 3.14649 3.13829 -0.00088 -3.14112 3.14001 -0.00024 -0.00042 3.14060 -3.14133 -0.00030 -3.14048 0.00045 0.00041 3.14134 -3.13678 0.00129 0.00345 3.14153 3.13438 0.00099 -0.00368 -3.13707 3.13845 -0.00044 -0.00655 3.13775 -3.11494 0.01240 0.01835 -3.13749 3.12976 -0.03349 0.00223 3.12216 3.10257 -0.01114 -0.05258 3.11690 0.08433 -2.99874 -3.03498 0.16514 2.96129 -0.12164 -0.23471 2.96556 -2.61056 0.69175 0.58861 -2.39227 -0.13006 3.06369 2.95105 -0.13840 0.07371 -3.10171 -3.00755 0.10022 0.12836 -2.96262 -3.06547 0.12674 1.58506 -1.55329 -1.50601 1.63882 -2.96139 0.23798 0.13120 -2.95262 3.00860 -0.10246 -0.08250 3.08962 -0.08770 3.03327 2.99177 -0.17045 -0.59037 2.39053 2.61235 -0.68993 -3.13027 -0.00596 0.03137 -3.12751 3.11113 -0.02151 -0.01295 3.13761 -3.11197 0.05724 0.01296 -3.10101 -3.13452 0.00289 -0.00178 3.13562 3.13603 -0.00411 -0.00139 -3.14152 -3.13693 0.00742 0.00062 -3.13822 -3.13999 0.00081 0.00016 3.14095 3.14036 -0.00053 -0.00044 -3.14133 -3.14047 0.00057 0.00035 3.14139 0.00020 -3.14086 3.14108 0.00002 0.00014 -3.14108 3.14121 -0.00002 -0.00023 -3.14110 3.14100 0.00013 -0.00002 -3.14105 3.14086 -0.00017 -0.00134 -3.14132 3.13969 -0.00029 0.00075 3.13952 3.14074 -0.00368 -0.00731 3.13284 3.13710 -0.00594 -0.00274 3.11062 3.14030 -0.02952 -0.01154 3.10034 -3.12507 -0.01319 3.01655 -0.04303 0.04459 -3.01499 -2.84561 0.22176 2.84569 -0.22171 -0.13694 3.02979 0.00014 -3.11433 3.11448 0.00001 0.13673 -3.02988 -3.13976 -0.00121 3.13918 0.00059 0.00159 -3.14077 -0.00145 3.14097 3.14096 0.00020 0.00052 3.14134 0.01320 3.12645 -3.09547 0.01778 0.00098 -3.14143 -3.11210 0.02868 0.00772 -3.13664 -3.13306 0.00577 -0.00085 -3.14088 -3.13968 0.00348 0.00127 -3.13974 3.14129 0.00029 -0.00001 -3.14093 3.14100 0.00008 0.00022 -3.14103 3.14112 -0.00012 -0.00011 -3.14122 3.14114 0.00003 -0.00021 -3.14113 3.14089 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.007715 0.000879 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.552281e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 906 A 854 A 854 1502 906 187 187 6584.2997756287 74 74 74 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0615624546 C46H22N2S4(2+) C1 1 C1 1 C1 1 0.0713370 0.0220139 0.0183722 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 775 775 775 779 MxSgAt= 74 MxSgA2= 74. 1 Closed 1 1 1 -3465.29126157424 -3465.29126157 1 3.441776970728e+03 -2.121846251103e+04 7.727156065556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4563402752 LenX= 4561744838 LenY= 4560923096 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 74. Will process 75 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111 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. 22907 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4563402752 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 225 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 225 vectors produced by pass 0 Test12= 1.25D-13 1.00D-09 XBig12= 4.38D+03 6.03D+01. AX will form 72 AO Fock derivatives at one time. 222 vectors produced by pass 1 Test12= 1.25D-13 1.00D-09 XBig12= 3.32D+02 4.21D+00. 222 vectors produced by pass 2 Test12= 1.25D-13 1.00D-09 XBig12= 2.49D+01 1.31D+00. 222 vectors produced by pass 3 Test12= 1.25D-13 1.00D-09 XBig12= 4.27D-01 6.70D-02. 222 vectors produced by pass 4 Test12= 1.25D-13 1.00D-09 XBig12= 4.27D-03 5.05D-03. 222 vectors produced by pass 5 Test12= 1.25D-13 1.00D-09 XBig12= 3.62D-05 4.94D-04. 201 vectors produced by pass 6 Test12= 1.25D-13 1.00D-09 XBig12= 2.94D-07 4.66D-05. 128 vectors produced by pass 7 Test12= 1.25D-13 1.00D-09 XBig12= 1.86D-09 3.18D-06. 32 vectors produced by pass 8 Test12= 1.25D-13 1.00D-09 XBig12= 1.16D-11 2.45D-07. 3 vectors produced by pass 9 Test12= 1.25D-13 1.00D-09 XBig12= 7.48D-14 1.81D-08. 1 vectors produced by pass 10 Test12= 1.25D-13 1.00D-09 XBig12= 1.37D-15 1.68D-09. 1 vectors produced by pass 11 Test12= 1.25D-13 1.00D-09 XBig12= 1.10D-15 1.73D-09. 1 vectors produced by pass 12 Test12= 1.25D-13 1.00D-09 XBig12= 1.15D-15 2.28D-09. 1 vectors produced by pass 13 Test12= 1.25D-13 1.00D-09 XBig12= 1.00D-15 2.08D-09. 1 vectors produced by pass 14 Test12= 1.25D-13 1.00D-09 XBig12= 1.00D-15 1.66D-09. 1 vectors produced by pass 15 Test12= 1.25D-13 1.00D-09 XBig12= 9.98D-16 2.09D-09. 1 vectors produced by pass 16 Test12= 1.25D-13 1.00D-09 XBig12= 9.68D-16 2.20D-09. 1 vectors produced by pass 17 Test12= 1.25D-13 1.00D-09 XBig12= 8.86D-16 1.45D-09. 1 vectors produced by pass 18 Test12= 1.25D-13 1.00D-09 XBig12= 1.04D-15 1.81D-09. 1 vectors produced by pass 19 Test12= 1.25D-13 1.00D-09 XBig12= 1.03D-15 1.77D-09. 1 vectors produced by pass 20 Test12= 1.25D-13 1.00D-09 XBig12= 1.05D-15 1.76D-09. 1 vectors produced by pass 21 Test12= 1.25D-13 1.00D-09 XBig12= 1.08D-15 1.94D-09. 1 vectors produced by pass 22 Test12= 1.25D-13 1.00D-09 XBig12= 9.72D-16 1.70D-09. 1 vectors produced by pass 23 Test12= 1.25D-13 1.00D-09 XBig12= 1.00D-15 1.95D-09. 1 vectors produced by pass 24 Test12= 1.25D-13 1.00D-09 XBig12= 9.31D-16 1.66D-09. 1 vectors produced by pass 25 Test12= 1.25D-13 1.00D-09 XBig12= 1.05D-15 2.12D-09. 1 vectors produced by pass 26 Test12= 1.25D-13 1.00D-09 XBig12= 9.52D-16 1.62D-09. 1 vectors produced by pass 27 Test12= 1.25D-13 1.00D-09 XBig12= 1.07D-15 1.72D-09. 1 vectors produced by pass 28 Test12= 1.25D-13 1.00D-09 XBig12= 9.59D-16 1.96D-09. 1 vectors produced by pass 29 Test12= 1.25D-13 1.00D-09 XBig12= 9.34D-16 1.40D-09. 1 vectors produced by pass 30 Test12= 1.25D-13 1.00D-09 XBig12= 9.37D-16 1.51D-09. 1 vectors produced by pass 31 Test12= 1.25D-13 1.00D-09 XBig12= 1.03D-15 1.71D-09. 1 vectors produced by pass 32 Test12= 1.25D-13 1.00D-09 XBig12= 9.46D-16 1.47D-09. 1 vectors produced by pass 33 Test12= 1.25D-13 1.00D-09 XBig12= 9.96D-16 2.21D-09. 1 vectors produced by pass 34 Test12= 1.25D-13 1.00D-09 XBig12= 9.42D-16 1.71D-09. 1 vectors produced by pass 35 Test12= 1.25D-13 1.00D-09 XBig12= 9.42D-16 1.80D-09. 1 vectors produced by pass 36 Test12= 1.25D-13 1.00D-09 XBig12= 1.01D-15 1.88D-09. 1 vectors produced by pass 37 Test12= 1.25D-13 1.00D-09 XBig12= 9.24D-16 1.62D-09. 1 vectors produced by pass 38 Test12= 1.25D-13 1.00D-09 XBig12= 9.80D-16 1.84D-09. 1 vectors produced by pass 39 Test12= 1.25D-13 1.00D-09 XBig12= 9.22D-16 1.59D-09. 1 vectors produced by pass 40 Test12= 1.25D-13 1.00D-09 XBig12= 1.05D-15 2.39D-09. 1 vectors produced by pass 41 Test12= 1.25D-13 1.00D-09 XBig12= 9.86D-16 1.59D-09. 1 vectors produced by pass 42 Test12= 1.25D-13 1.00D-09 XBig12= 9.85D-16 1.80D-09. 1 vectors produced by pass 43 Test12= 1.25D-13 1.00D-09 XBig12= 1.01D-15 1.98D-09. 1 vectors produced by pass 44 Test12= 1.25D-13 1.00D-09 XBig12= 9.41D-16 1.70D-09. 1 vectors produced by pass 45 Test12= 1.25D-13 1.00D-09 XBig12= 9.46D-16 2.03D-09. 1 vectors produced by pass 46 Test12= 1.25D-13 1.00D-09 XBig12= 9.61D-16 1.86D-09. 1 vectors produced by pass 47 Test12= 1.25D-13 1.00D-09 XBig12= 9.49D-16 1.92D-09. 1 vectors produced by pass 48 Test12= 1.25D-13 1.00D-09 XBig12= 9.03D-16 1.89D-09. 1 vectors produced by pass 49 Test12= 1.25D-13 1.00D-09 XBig12= 9.68D-16 1.61D-09. 1 vectors produced by pass 50 Test12= 1.25D-13 1.00D-09 XBig12= 1.05D-15 2.08D-09. 1 vectors produced by pass 51 Test12= 1.25D-13 1.00D-09 XBig12= 1.01D-15 1.51D-09. 1 vectors produced by pass 52 Test12= 1.25D-13 1.00D-09 XBig12= 9.68D-16 1.83D-09. 1 vectors produced by pass 53 Test12= 1.25D-13 1.00D-09 XBig12= 1.09D-15 1.94D-09. 1 vectors produced by pass 54 Test12= 1.25D-13 1.00D-09 XBig12= 9.17D-16 2.03D-09. 1 vectors produced by pass 55 Test12= 1.25D-13 1.00D-09 XBig12= 9.58D-16 1.61D-09. 1 vectors produced by pass 56 Test12= 1.25D-13 1.00D-09 XBig12= 9.71D-16 1.74D-09. 1 vectors produced by pass 57 Test12= 1.25D-13 1.00D-09 XBig12= 9.38D-16 1.40D-09. 1 vectors produced by pass 58 Test12= 1.25D-13 1.00D-09 XBig12= 9.04D-16 1.58D-09. 1 vectors produced by pass 59 Test12= 1.25D-13 1.00D-09 XBig12= 9.89D-16 1.58D-09. 1 vectors produced by pass 60 Test12= 1.25D-13 1.00D-09 XBig12= 9.78D-16 1.58D-09. 1 vectors produced by pass 61 Test12= 1.25D-13 1.00D-09 XBig12= 1.01D-15 1.53D-09. 1 vectors produced by pass 62 Test12= 1.25D-13 1.00D-09 XBig12= 9.25D-16 1.70D-09. 1 vectors produced by pass 63 Test12= 1.25D-13 1.00D-09 XBig12= 9.18D-16 1.53D-09. 1 vectors produced by pass 64 Test12= 1.25D-13 1.00D-09 XBig12= 9.79D-16 2.17D-09. 1 vectors produced by pass 65 Test12= 1.25D-13 1.00D-09 XBig12= 9.93D-16 1.63D-09. 1 vectors produced by pass 66 Test12= 1.25D-13 1.00D-09 XBig12= 8.36D-16 1.69D-09. 1 vectors produced by pass 67 Test12= 1.25D-13 1.00D-09 XBig12= 9.94D-16 1.66D-09. 1 vectors produced by pass 68 Test12= 1.25D-13 1.00D-09 XBig12= 9.56D-16 1.63D-09. 1 vectors produced by pass 69 Test12= 1.25D-13 1.00D-09 XBig12= 1.02D-15 1.76D-09. 1 vectors produced by pass 70 Test12= 1.25D-13 1.00D-09 XBig12= 9.06D-16 1.54D-09. 1 vectors produced by pass 71 Test12= 1.25D-13 1.00D-09 XBig12= 9.74D-16 2.03D-09. 1 vectors produced by pass 72 Test12= 1.25D-13 1.00D-09 XBig12= 9.20D-16 1.42D-09. 1 vectors produced by pass 73 Test12= 1.25D-13 1.00D-09 XBig12= 1.05D-15 1.82D-09. 1 vectors produced by pass 74 Test12= 1.25D-13 1.00D-09 XBig12= 8.08D-16 2.02D-09. 1 vectors produced by pass 75 Test12= 1.25D-13 1.00D-09 XBig12= 9.62D-16 1.60D-09. 1 vectors produced by pass 76 Test12= 1.25D-13 1.00D-09 XBig12= 9.93D-16 1.72D-09. 1 vectors produced by pass 77 Test12= 1.25D-13 1.00D-09 XBig12= 8.67D-16 1.35D-09. 1 vectors produced by pass 78 Test12= 1.25D-13 1.00D-09 XBig12= 8.41D-16 1.23D-09. 1 vectors produced by pass 79 Test12= 1.25D-13 1.00D-09 XBig12= 9.78D-16 1.67D-09. 1 vectors produced by pass 80 Test12= 1.25D-13 1.00D-09 XBig12= 8.90D-16 2.03D-09. 1 vectors produced by pass 81 Test12= 1.25D-13 1.00D-09 XBig12= 9.06D-16 1.78D-09. 1 vectors produced by pass 82 Test12= 1.25D-13 1.00D-09 XBig12= 9.75D-16 2.00D-09. 1 vectors produced by pass 83 Test12= 1.25D-13 1.00D-09 XBig12= 9.03D-16 1.59D-09. 1 vectors produced by pass 84 Test12= 1.25D-13 1.00D-09 XBig12= 9.40D-16 2.42D-09. 1 vectors produced by pass 85 Test12= 1.25D-13 1.00D-09 XBig12= 9.87D-16 1.74D-09. 1 vectors produced by pass 86 Test12= 1.25D-13 1.00D-09 XBig12= 9.60D-16 2.10D-09. 1 vectors produced by pass 87 Test12= 1.25D-13 1.00D-09 XBig12= 9.23D-16 1.69D-09. 1 vectors produced by pass 88 Test12= 1.25D-13 1.00D-09 XBig12= 9.89D-16 1.75D-09. 1 vectors produced by pass 89 Test12= 1.25D-13 1.00D-09 XBig12= 9.21D-16 1.61D-09. 1 vectors produced by pass 90 Test12= 1.25D-13 1.00D-09 XBig12= 9.32D-16 1.78D-09. 1 vectors produced by pass 91 Test12= 1.25D-13 1.00D-09 XBig12= 9.27D-16 1.84D-09. 1 vectors produced by pass 92 Test12= 1.25D-13 1.00D-09 XBig12= 9.15D-16 1.44D-09. 1 vectors produced by pass 93 Test12= 1.25D-13 1.00D-09 XBig12= 9.16D-16 1.62D-09. 1 vectors produced by pass 94 Test12= 1.25D-13 1.00D-09 XBig12= 9.56D-16 1.50D-09. 1 vectors produced by pass 95 Test12= 1.25D-13 1.00D-09 XBig12= 8.87D-16 1.56D-09. 1 vectors produced by pass 96 Test12= 1.25D-13 1.00D-09 XBig12= 9.64D-16 1.65D-09. 1 vectors produced by pass 97 Test12= 1.25D-13 1.00D-09 XBig12= 8.97D-16 1.44D-09. 1 vectors produced by pass 98 Test12= 1.25D-13 1.00D-09 XBig12= 9.73D-16 1.49D-09. 1 vectors produced by pass 99 Test12= 1.25D-13 1.00D-09 XBig12= 9.94D-16 1.58D-09. 1 vectors produced by pass100 Test12= 1.25D-13 1.00D-09 XBig12= 8.86D-16 1.78D-09. 1 vectors produced by pass101 Test12= 1.25D-13 1.00D-09 XBig12= 1.05D-15 2.14D-09. 1 vectors produced by pass102 Test12= 1.25D-13 1.00D-09 XBig12= 8.73D-16 1.49D-09. 1 vectors produced by pass103 Test12= 1.25D-13 1.00D-09 XBig12= 9.34D-16 1.77D-09. 1 vectors produced by pass104 Test12= 1.25D-13 1.00D-09 XBig12= 9.51D-16 1.85D-09. 1 vectors produced by pass105 Test12= 1.25D-13 1.00D-09 XBig12= 9.58D-16 1.77D-09. 1 vectors produced by pass106 Test12= 1.25D-13 1.00D-09 XBig12= 8.69D-16 1.64D-09. 1 vectors produced by pass107 Test12= 1.25D-13 1.00D-09 XBig12= 8.95D-16 1.55D-09. 1 vectors produced by pass108 Test12= 1.25D-13 1.00D-09 XBig12= 8.78D-16 1.49D-09. 1 vectors produced by pass109 Test12= 1.25D-13 1.00D-09 XBig12= 9.55D-16 1.87D-09. 1 vectors produced by pass110 Test12= 1.25D-13 1.00D-09 XBig12= 9.54D-16 1.53D-09. 1 vectors produced by pass111 Test12= 1.25D-13 1.00D-09 XBig12= 1.02D-15 2.15D-09. 1 vectors produced by pass112 Test12= 1.25D-13 1.00D-09 XBig12= 8.48D-16 1.67D-09. 1 vectors produced by pass113 Test12= 1.25D-13 1.00D-09 XBig12= 9.87D-16 1.54D-09. 1 vectors produced by pass114 Test12= 1.25D-13 1.00D-09 XBig12= 9.40D-16 2.02D-09. 1 vectors produced by pass115 Test12= 1.25D-13 1.00D-09 XBig12= 9.18D-16 1.75D-09. 1 vectors produced by pass116 Test12= 1.25D-13 1.00D-09 XBig12= 9.39D-16 1.52D-09. 1 vectors produced by pass117 Test12= 1.25D-13 1.00D-09 XBig12= 9.54D-16 1.61D-09. 1 vectors produced by pass118 Test12= 1.25D-13 1.00D-09 XBig12= 9.40D-16 1.91D-09. 1 vectors produced by pass119 Test12= 1.25D-13 1.00D-09 XBig12= 7.88D-16 1.41D-09. 1 vectors produced by pass120 Test12= 1.25D-13 1.00D-09 XBig12= 1.01D-15 1.61D-09. 1 vectors produced by pass121 Test12= 1.25D-13 1.00D-09 XBig12= 9.11D-16 1.81D-09. 1 vectors produced by pass122 Test12= 1.25D-13 1.00D-09 XBig12= 8.91D-16 1.40D-09. 1 vectors produced by pass123 Test12= 1.25D-13 1.00D-09 XBig12= 8.85D-16 1.65D-09. 1 vectors produced by pass124 Test12= 1.25D-13 1.00D-09 XBig12= 9.77D-16 1.70D-09. 1 vectors produced by pass125 Test12= 1.25D-13 1.00D-09 XBig12= 8.55D-16 1.45D-09. 1 vectors produced by pass126 Test12= 1.25D-13 1.00D-09 XBig12= 8.85D-16 1.58D-09. 1 vectors produced by pass127 Test12= 1.25D-13 1.00D-09 XBig12= 8.89D-16 1.34D-09. 1 vectors produced by pass128 Test12= 1.25D-13 1.00D-09 XBig12= 9.46D-16 1.56D-09. 1 vectors produced by pass129 Test12= 1.25D-13 1.00D-09 XBig12= 9.03D-16 1.37D-09. 1 vectors produced by pass130 Test12= 1.25D-13 1.00D-09 XBig12= 8.84D-16 1.58D-09. 1 vectors produced by pass131 Test12= 1.25D-13 1.00D-09 XBig12= 9.06D-16 1.89D-09. 1 vectors produced by pass132 Test12= 1.25D-13 1.00D-09 XBig12= 9.10D-16 1.87D-09. 1 vectors produced by pass133 Test12= 1.25D-13 1.00D-09 XBig12= 9.15D-16 1.52D-09. 1 vectors produced by pass134 Test12= 1.25D-13 1.00D-09 XBig12= 9.33D-16 1.73D-09. 1 vectors produced by pass135 Test12= 1.25D-13 1.00D-09 XBig12= 8.65D-16 1.41D-09. 1 vectors produced by pass136 Test12= 1.25D-13 1.00D-09 XBig12= 9.18D-16 1.54D-09. 1 vectors produced by pass137 Test12= 1.25D-13 1.00D-09 XBig12= 8.73D-16 1.35D-09. 1 vectors produced by pass138 Test12= 1.25D-13 1.00D-09 XBig12= 9.41D-16 1.45D-09. 1 vectors produced by pass139 Test12= 1.25D-13 1.00D-09 XBig12= 8.41D-16 1.22D-09. 1 vectors produced by pass140 Test12= 1.25D-13 1.00D-09 XBig12= 9.49D-16 1.66D-09. 1 vectors produced by pass141 Test12= 1.25D-13 1.00D-09 XBig12= 8.70D-16 1.45D-09. 1 vectors produced by pass142 Test12= 1.25D-13 1.00D-09 XBig12= 8.84D-16 1.39D-09. 1 vectors produced by pass143 Test12= 1.25D-13 1.00D-09 XBig12= 8.40D-16 1.35D-09. 1 vectors produced by pass144 Test12= 1.25D-13 1.00D-09 XBig12= 8.72D-16 1.57D-09. 1 vectors produced by pass145 Test12= 1.25D-13 1.00D-09 XBig12= 9.19D-16 1.66D-09. 1 vectors produced by pass146 Test12= 1.25D-13 1.00D-09 XBig12= 8.86D-16 1.42D-09. 1 vectors produced by pass147 Test12= 1.25D-13 1.00D-09 XBig12= 8.60D-16 1.18D-09. 1 vectors produced by pass148 Test12= 1.25D-13 1.00D-09 XBig12= 8.32D-16 1.49D-09. 1 vectors produced by pass149 Test12= 1.25D-13 1.00D-09 XBig12= 8.89D-16 1.63D-09. 1 vectors produced by pass150 Test12= 1.25D-13 1.00D-09 XBig12= 8.55D-16 1.90D-09. 1 vectors produced by pass151 Test12= 1.25D-13 1.00D-09 XBig12= 7.90D-16 1.76D-09. 1 vectors produced by pass152 Test12= 1.25D-13 1.00D-09 XBig12= 8.73D-16 1.34D-09. 1 vectors produced by pass153 Test12= 1.25D-13 1.00D-09 XBig12= 8.46D-16 1.77D-09. 1 vectors produced by pass154 Test12= 1.25D-13 1.00D-09 XBig12= 9.47D-16 1.46D-09. 1 vectors produced by pass155 Test12= 1.25D-13 1.00D-09 XBig12= 8.35D-16 1.51D-09. 1 vectors produced by pass156 Test12= 1.25D-13 1.00D-09 XBig12= 8.34D-16 1.33D-09. 1 vectors produced by pass157 Test12= 1.25D-13 1.00D-09 XBig12= 8.57D-16 1.54D-09. 1 vectors produced by pass158 Test12= 1.25D-13 1.00D-09 XBig12= 8.77D-16 1.34D-09. 1 vectors produced by pass159 Test12= 1.25D-13 1.00D-09 XBig12= 8.33D-16 1.43D-09. 1 vectors produced by pass160 Test12= 1.25D-13 1.00D-09 XBig12= 9.11D-16 1.56D-09. 1 vectors produced by pass161 Test12= 1.25D-13 1.00D-09 XBig12= 8.90D-16 1.40D-09. 1 vectors produced by pass162 Test12= 1.25D-13 1.00D-09 XBig12= 8.29D-16 1.36D-09. 1 vectors produced by pass163 Test12= 1.25D-13 1.00D-09 XBig12= 8.93D-16 1.23D-09. 1 vectors produced by pass164 Test12= 1.25D-13 1.00D-09 XBig12= 9.39D-16 1.70D-09. 1 vectors produced by pass165 Test12= 1.25D-13 1.00D-09 XBig12= 8.16D-16 1.58D-09. 1 vectors produced by pass166 Test12= 1.25D-13 1.00D-09 XBig12= 9.61D-16 1.54D-09. 1 vectors produced by pass167 Test12= 1.25D-13 1.00D-09 XBig12= 8.88D-16 1.79D-09. 1 vectors produced by pass168 Test12= 1.25D-13 1.00D-09 XBig12= 8.29D-16 1.47D-09. 1 vectors produced by pass169 Test12= 1.25D-13 1.00D-09 XBig12= 8.34D-16 1.34D-09. 1 vectors produced by pass170 Test12= 1.25D-13 1.00D-09 XBig12= 8.70D-16 1.31D-09. 1 vectors produced by pass171 Test12= 1.25D-13 1.00D-09 XBig12= 8.93D-16 1.89D-09. 1 vectors produced by pass172 Test12= 1.25D-13 1.00D-09 XBig12= 8.59D-16 1.34D-09. 1 vectors produced by pass173 Test12= 1.25D-13 1.00D-09 XBig12= 8.82D-16 1.38D-09. 1 vectors produced by pass174 Test12= 1.25D-13 1.00D-09 XBig12= 8.41D-16 1.54D-09. 1 vectors produced by pass175 Test12= 1.25D-13 1.00D-09 XBig12= 8.17D-16 1.54D-09. 1 vectors produced by pass176 Test12= 1.25D-13 1.00D-09 XBig12= 8.13D-16 1.33D-09. 1 vectors produced by pass177 Test12= 1.25D-13 1.00D-09 XBig12= 8.76D-16 1.59D-09. 1 vectors produced by pass178 Test12= 1.25D-13 1.00D-09 XBig12= 8.56D-16 1.53D-09. 1 vectors produced by pass179 Test12= 1.25D-13 1.00D-09 XBig12= 8.87D-16 1.24D-09. 1 vectors produced by pass180 Test12= 1.25D-13 1.00D-09 XBig12= 9.30D-16 1.55D-09. 1 vectors produced by pass181 Test12= 1.25D-13 1.00D-09 XBig12= 8.73D-16 1.46D-09. 1 vectors produced by pass182 Test12= 1.25D-13 1.00D-09 XBig12= 8.31D-16 1.24D-09. 1 vectors produced by pass183 Test12= 1.25D-13 1.00D-09 XBig12= 8.20D-16 1.46D-09. 1 vectors produced by pass184 Test12= 1.25D-13 1.00D-09 XBig12= 8.54D-16 1.35D-09. 1 vectors produced by pass185 Test12= 1.25D-13 1.00D-09 XBig12= 8.04D-16 1.36D-09. 1 vectors produced by pass186 Test12= 1.25D-13 1.00D-09 XBig12= 9.51D-16 1.56D-09. 1 vectors produced by pass187 Test12= 1.25D-13 1.00D-09 XBig12= 8.40D-16 1.35D-09. 1 vectors produced by pass188 Test12= 1.25D-13 1.00D-09 XBig12= 8.25D-16 1.29D-09. 1 vectors produced by pass189 Test12= 1.25D-13 1.00D-09 XBig12= 9.57D-16 1.36D-09. 1 vectors produced by pass190 Test12= 1.25D-13 1.00D-09 XBig12= 8.92D-16 1.44D-09. 1 vectors produced by pass191 Test12= 1.25D-13 1.00D-09 XBig12= 8.50D-16 1.33D-09. 1 vectors produced by pass192 Test12= 1.25D-13 1.00D-09 XBig12= 8.15D-16 1.40D-09. 1 vectors produced by pass193 Test12= 1.25D-13 1.00D-09 XBig12= 8.64D-16 1.46D-09. 1 vectors produced by pass194 Test12= 1.25D-13 1.00D-09 XBig12= 8.93D-16 1.97D-09. 1 vectors produced by pass195 Test12= 1.25D-13 1.00D-09 XBig12= 8.63D-16 1.38D-09. 1 vectors produced by pass196 Test12= 1.25D-13 1.00D-09 XBig12= 8.20D-16 1.22D-09. 1 vectors produced by pass197 Test12= 1.25D-13 1.00D-09 XBig12= 8.77D-16 1.27D-09. 1 vectors produced by pass198 Test12= 1.25D-13 1.00D-09 XBig12= 7.98D-16 1.36D-09. 1 vectors produced by pass199 Test12= 1.25D-13 1.00D-09 XBig12= 9.10D-16 1.49D-09. 1 vectors produced by pass200 Test12= 1.25D-13 1.00D-09 XBig12= 8.04D-16 1.51D-09. 1 vectors produced by pass201 Test12= 1.25D-13 1.00D-09 XBig12= 7.98D-16 1.24D-09. 1 vectors produced by pass202 Test12= 1.25D-13 1.00D-09 XBig12= 9.10D-16 1.43D-09. 1 vectors produced by pass203 Test12= 1.25D-13 1.00D-09 XBig12= 8.44D-16 1.51D-09. 1 vectors produced by pass204 Test12= 1.25D-13 1.00D-09 XBig12= 7.47D-16 1.18D-09. 1 vectors produced by pass205 Test12= 1.25D-13 1.00D-09 XBig12= 8.61D-16 1.85D-09. 1 vectors produced by pass206 Test12= 1.25D-13 1.00D-09 XBig12= 8.31D-16 1.41D-09. 1 vectors produced by pass207 Test12= 1.25D-13 1.00D-09 XBig12= 9.47D-16 1.59D-09. 1 vectors produced by pass208 Test12= 1.25D-13 1.00D-09 XBig12= 8.39D-16 1.38D-09. 1 vectors produced by pass209 Test12= 1.25D-13 1.00D-09 XBig12= 9.00D-16 1.43D-09. 1 vectors produced by pass210 Test12= 1.25D-13 1.00D-09 XBig12= 7.91D-16 1.33D-09. 1 vectors produced by pass211 Test12= 1.25D-13 1.00D-09 XBig12= 8.03D-16 1.27D-09. 1 vectors produced by pass212 Test12= 1.25D-13 1.00D-09 XBig12= 8.09D-16 1.48D-09. 1 vectors produced by pass213 Test12= 1.25D-13 1.00D-09 XBig12= 8.45D-16 1.55D-09. 1 vectors produced by pass214 Test12= 1.25D-13 1.00D-09 XBig12= 8.10D-16 1.44D-09. 1 vectors produced by pass215 Test12= 1.25D-13 1.00D-09 XBig12= 8.03D-16 1.27D-09. 1 vectors produced by pass216 Test12= 1.25D-13 1.00D-09 XBig12= 7.72D-16 1.57D-09. 1 vectors produced by pass217 Test12= 1.25D-13 1.00D-09 XBig12= 8.31D-16 1.35D-09. 1 vectors produced by pass218 Test12= 1.25D-13 1.00D-09 XBig12= 8.47D-16 1.56D-09. 1 vectors produced by pass219 Test12= 1.25D-13 1.00D-09 XBig12= 8.04D-16 1.36D-09. 1 vectors produced by pass220 Test12= 1.25D-13 1.00D-09 XBig12= 8.20D-16 1.28D-09. 1 vectors produced by pass221 Test12= 1.25D-13 1.00D-09 XBig12= 8.49D-16 1.16D-09. 1 vectors produced by pass222 Test12= 1.25D-13 1.00D-09 XBig12= 8.56D-16 1.43D-09. 1 vectors produced by pass223 Test12= 1.25D-13 1.00D-09 XBig12= 8.37D-16 1.37D-09. 1 vectors produced by pass224 Test12= 1.25D-13 1.00D-09 XBig12= 7.62D-16 1.27D-09. 1 vectors produced by pass225 Test12= 1.25D-13 1.00D-09 XBig12= 8.05D-16 1.43D-09. 1 vectors produced by pass226 Test12= 1.25D-13 1.00D-09 XBig12= 7.37D-16 1.33D-09. 1 vectors produced by pass227 Test12= 1.25D-13 1.00D-09 XBig12= 8.74D-16 1.48D-09. 1 vectors produced by pass228 Test12= 1.25D-13 1.00D-09 XBig12= 7.97D-16 1.28D-09. 1 vectors produced by pass229 Test12= 1.25D-13 1.00D-09 XBig12= 8.02D-16 1.17D-09. 1 vectors produced by pass230 Test12= 1.25D-13 1.00D-09 XBig12= 7.60D-16 1.31D-09. 1 vectors produced by pass231 Test12= 1.25D-13 1.00D-09 XBig12= 8.19D-16 1.26D-09. 1 vectors produced by pass232 Test12= 1.25D-13 1.00D-09 XBig12= 7.85D-16 1.33D-09. 1 vectors produced by pass233 Test12= 1.25D-13 1.00D-09 XBig12= 8.26D-16 1.50D-09. 1 vectors produced by pass234 Test12= 1.25D-13 1.00D-09 XBig12= 8.30D-16 1.20D-09. 1 vectors produced by pass235 Test12= 1.25D-13 1.00D-09 XBig12= 7.87D-16 1.35D-09. 1 vectors produced by pass236 Test12= 1.25D-13 1.00D-09 XBig12= 7.89D-16 1.15D-09. 1 vectors produced by pass237 Test12= 1.25D-13 1.00D-09 XBig12= 8.21D-16 1.38D-09. 1 vectors produced by pass238 Test12= 1.25D-13 1.00D-09 XBig12= 8.51D-16 1.47D-09. 1 vectors produced by pass239 Test12= 1.25D-13 1.00D-09 XBig12= 7.49D-16 1.17D-09. 1 vectors produced by pass240 Test12= 1.25D-13 1.00D-09 XBig12= 7.66D-16 1.25D-09. 1 vectors produced by pass241 Test12= 1.25D-13 1.00D-09 XBig12= 8.44D-16 1.55D-09. 1 vectors produced by pass242 Test12= 1.25D-13 1.00D-09 XBig12= 7.14D-16 1.36D-09. 1 vectors produced by pass243 Test12= 1.25D-13 1.00D-09 XBig12= 8.44D-16 1.70D-09. 1 vectors produced by pass244 Test12= 1.25D-13 1.00D-09 XBig12= 8.45D-16 1.16D-09. 1 vectors produced by pass245 Test12= 1.25D-13 1.00D-09 XBig12= 7.46D-16 1.19D-09. 1 vectors produced by pass246 Test12= 1.25D-13 1.00D-09 XBig12= 8.54D-16 1.34D-09. 1 vectors produced by pass247 Test12= 1.25D-13 1.00D-09 XBig12= 8.26D-16 1.15D-09. 1 vectors produced by pass248 Test12= 1.25D-13 1.00D-09 XBig12= 7.63D-16 1.29D-09. 1 vectors produced by pass249 Test12= 1.25D-13 1.00D-09 XBig12= 7.56D-16 1.48D-09. 1 vectors produced by pass250 Test12= 1.25D-13 1.00D-09 XBig12= 8.18D-16 1.18D-09. 1 vectors produced by pass251 Test12= 1.25D-13 1.00D-09 XBig12= 7.58D-16 1.13D-09. 1 vectors produced by pass252 Test12= 1.25D-13 1.00D-09 XBig12= 7.64D-16 1.36D-09. 1 vectors produced by pass253 Test12= 1.25D-13 1.00D-09 XBig12= 8.28D-16 1.45D-09. 1 vectors produced by pass254 Test12= 1.25D-13 1.00D-09 XBig12= 8.25D-16 1.41D-09. 1 vectors produced by pass255 Test12= 1.25D-13 1.00D-09 XBig12= 8.12D-16 1.35D-09. 1 vectors produced by pass256 Test12= 1.25D-13 1.00D-09 XBig12= 8.21D-16 1.29D-09. 1 vectors produced by pass257 Test12= 1.25D-13 1.00D-09 XBig12= 7.59D-16 1.28D-09. 1 vectors produced by pass258 Test12= 1.25D-13 1.00D-09 XBig12= 8.35D-16 1.23D-09. 1 vectors produced by pass259 Test12= 1.25D-13 1.00D-09 XBig12= 6.96D-16 1.33D-09. 1 vectors produced by pass260 Test12= 1.25D-13 1.00D-09 XBig12= 7.91D-16 1.33D-09. 1 vectors produced by pass261 Test12= 1.25D-13 1.00D-09 XBig12= 7.62D-16 1.55D-09. 1 vectors produced by pass262 Test12= 1.25D-13 1.00D-09 XBig12= 7.91D-16 1.10D-09. 1 vectors produced by pass263 Test12= 1.25D-13 1.00D-09 XBig12= 8.24D-16 1.31D-09. 1 vectors produced by pass264 Test12= 1.25D-13 1.00D-09 XBig12= 7.74D-16 1.65D-09. 1 vectors produced by pass265 Test12= 1.25D-13 1.00D-09 XBig12= 7.76D-16 1.58D-09. 1 vectors produced by pass266 Test12= 1.25D-13 1.00D-09 XBig12= 7.58D-16 1.18D-09. 1 vectors produced by pass267 Test12= 1.25D-13 1.00D-09 XBig12= 7.97D-16 1.33D-09. 1 vectors produced by pass268 Test12= 1.25D-13 1.00D-09 XBig12= 8.13D-16 1.61D-09. 1 vectors produced by pass269 Test12= 1.25D-13 1.00D-09 XBig12= 7.57D-16 1.19D-09. 1 vectors produced by pass270 Test12= 1.25D-13 1.00D-09 XBig12= 7.65D-16 1.60D-09. 1 vectors produced by pass271 Test12= 1.25D-13 1.00D-09 XBig12= 8.36D-16 1.33D-09. 1 vectors produced by pass272 Test12= 1.25D-13 1.00D-09 XBig12= 7.63D-16 1.15D-09. 1 vectors produced by pass273 Test12= 1.25D-13 1.00D-09 XBig12= 8.00D-16 1.21D-09. 1 vectors produced by pass274 Test12= 1.25D-13 1.00D-09 XBig12= 7.81D-16 1.15D-09. 1 vectors produced by pass275 Test12= 1.25D-13 1.00D-09 XBig12= 7.93D-16 1.18D-09. 1 vectors produced by pass276 Test12= 1.25D-13 1.00D-09 XBig12= 7.80D-16 1.44D-09. 1 vectors produced by pass277 Test12= 1.25D-13 1.00D-09 XBig12= 7.78D-16 1.22D-09. 1 vectors produced by pass278 Test12= 1.25D-13 1.00D-09 XBig12= 7.82D-16 1.11D-09. 1 vectors produced by pass279 Test12= 1.25D-13 1.00D-09 XBig12= 7.94D-16 1.25D-09. 1 vectors produced by pass280 Test12= 1.25D-13 1.00D-09 XBig12= 7.25D-16 1.26D-09. 1 vectors produced by pass281 Test12= 1.25D-13 1.00D-09 XBig12= 7.86D-16 1.23D-09. 1 vectors produced by pass282 Test12= 1.25D-13 1.00D-09 XBig12= 7.57D-16 1.41D-09. 1 vectors produced by pass283 Test12= 1.25D-13 1.00D-09 XBig12= 7.88D-16 1.51D-09. 1 vectors produced by pass284 Test12= 1.25D-13 1.00D-09 XBig12= 8.28D-16 1.39D-09. 1 vectors produced by pass285 Test12= 1.25D-13 1.00D-09 XBig12= 7.33D-16 1.21D-09. 1 vectors produced by pass286 Test12= 1.25D-13 1.00D-09 XBig12= 7.75D-16 1.34D-09. 1 vectors produced by pass287 Test12= 1.25D-13 1.00D-09 XBig12= 7.84D-16 1.13D-09. 1 vectors produced by pass288 Test12= 1.25D-13 1.00D-09 XBig12= 8.11D-16 1.44D-09. 1 vectors produced by pass289 Test12= 1.25D-13 1.00D-09 XBig12= 7.88D-16 1.40D-09. 1 vectors produced by pass290 Test12= 1.25D-13 1.00D-09 XBig12= 7.91D-16 1.44D-09. 1 vectors produced by pass291 Test12= 1.25D-13 1.00D-09 XBig12= 7.84D-16 1.55D-09. 1 vectors produced by pass292 Test12= 1.25D-13 1.00D-09 XBig12= 7.33D-16 1.17D-09. 1 vectors produced by pass293 Test12= 1.25D-13 1.00D-09 XBig12= 7.32D-16 1.10D-09. 1 vectors produced by pass294 Test12= 1.25D-13 1.00D-09 XBig12= 7.31D-16 1.33D-09. 1 vectors produced by pass295 Test12= 1.25D-13 1.00D-09 XBig12= 7.62D-16 1.18D-09. 1 vectors produced by pass296 Test12= 1.25D-13 1.00D-09 XBig12= 7.60D-16 1.40D-09. 1 vectors produced by pass297 Test12= 1.25D-13 1.00D-09 XBig12= 8.34D-16 1.19D-09. 1 vectors produced by pass298 Test12= 1.25D-13 1.00D-09 XBig12= 6.99D-16 1.22D-09. 1 vectors produced by pass299 Test12= 1.25D-13 1.00D-09 XBig12= 7.56D-16 1.07D-09. 1 vectors produced by pass300 Test12= 1.25D-13 1.00D-09 XBig12= 7.65D-16 1.46D-09. 1 vectors produced by pass301 Test12= 1.25D-13 1.00D-09 XBig12= 7.71D-16 1.23D-09. 1 vectors produced by pass302 Test12= 1.25D-13 1.00D-09 XBig12= 7.75D-16 1.34D-09. 1 vectors produced by pass303 Test12= 1.25D-13 1.00D-09 XBig12= 7.38D-16 1.11D-09. 1 vectors produced by pass304 Test12= 1.25D-13 1.00D-09 XBig12= 7.13D-16 1.15D-09. 1 vectors produced by pass305 Test12= 1.25D-13 1.00D-09 XBig12= 7.52D-16 1.24D-09. 1 vectors produced by pass306 Test12= 1.25D-13 1.00D-09 XBig12= 7.00D-16 1.19D-09. 1 vectors produced by pass307 Test12= 1.25D-13 1.00D-09 XBig12= 7.49D-16 1.23D-09. 1 vectors produced by pass308 Test12= 1.25D-13 1.00D-09 XBig12= 7.36D-16 1.16D-09. 1 vectors produced by pass309 Test12= 1.25D-13 1.00D-09 XBig12= 7.58D-16 1.33D-09. 1 vectors produced by pass310 Test12= 1.25D-13 1.00D-09 XBig12= 7.88D-16 1.50D-09. 1 vectors produced by pass311 Test12= 1.25D-13 1.00D-09 XBig12= 7.40D-16 1.18D-09. 1 vectors produced by pass312 Test12= 1.25D-13 1.00D-09 XBig12= 7.25D-16 1.50D-09. 1 vectors produced by pass313 Test12= 1.25D-13 1.00D-09 XBig12= 7.50D-16 1.20D-09. 1 vectors produced by pass314 Test12= 1.25D-13 1.00D-09 XBig12= 7.51D-16 1.17D-09. 1 vectors produced by pass315 Test12= 1.25D-13 1.00D-09 XBig12= 7.03D-16 1.12D-09. 1 vectors produced by pass316 Test12= 1.25D-13 1.00D-09 XBig12= 8.08D-16 1.46D-09. 1 vectors produced by pass317 Test12= 1.25D-13 1.00D-09 XBig12= 7.58D-16 1.38D-09. 1 vectors produced by pass318 Test12= 1.25D-13 1.00D-09 XBig12= 7.49D-16 1.35D-09. 1 vectors produced by pass319 Test12= 1.25D-13 1.00D-09 XBig12= 7.40D-16 1.57D-09. 1 vectors produced by pass320 Test12= 1.25D-13 1.00D-09 XBig12= 7.76D-16 1.71D-09. 1 vectors produced by pass321 Test12= 1.25D-13 1.00D-09 XBig12= 6.57D-16 1.24D-09. 1 vectors produced by pass322 Test12= 1.25D-13 1.00D-09 XBig12= 7.73D-16 1.35D-09. 1 vectors produced by pass323 Test12= 1.25D-13 1.00D-09 XBig12= 7.35D-16 1.35D-09. 1 vectors produced by pass324 Test12= 1.25D-13 1.00D-09 XBig12= 7.64D-16 1.57D-09. 1 vectors produced by pass325 Test12= 1.25D-13 1.00D-09 XBig12= 7.81D-16 1.22D-09. 1 vectors produced by pass326 Test12= 1.25D-13 1.00D-09 XBig12= 8.00D-16 1.19D-09. 1 vectors produced by pass327 Test12= 1.25D-13 1.00D-09 XBig12= 7.38D-16 1.02D-09. 1 vectors produced by pass328 Test12= 1.25D-13 1.00D-09 XBig12= 7.45D-16 1.14D-09. 1 vectors produced by pass329 Test12= 1.25D-13 1.00D-09 XBig12= 7.17D-16 1.13D-09. 1 vectors produced by pass330 Test12= 1.25D-13 1.00D-09 XBig12= 7.11D-16 1.22D-09. 1 vectors produced by pass331 Test12= 1.25D-13 1.00D-09 XBig12= 7.05D-16 1.27D-09. 1 vectors produced by pass332 Test12= 1.25D-13 1.00D-09 XBig12= 7.15D-16 1.42D-09. 1 vectors produced by pass333 Test12= 1.25D-13 1.00D-09 XBig12= 7.39D-16 1.16D-09. 1 vectors produced by pass334 Test12= 1.25D-13 1.00D-09 XBig12= 6.77D-16 1.23D-09. 1 vectors produced by pass335 Test12= 1.25D-13 1.00D-09 XBig12= 6.81D-16 1.27D-09. 1 vectors produced by pass336 Test12= 1.25D-13 1.00D-09 XBig12= 7.37D-16 1.25D-09. 1 vectors produced by pass337 Test12= 1.25D-13 1.00D-09 XBig12= 6.25D-16 1.14D-09. 1 vectors produced by pass338 Test12= 1.25D-13 1.00D-09 XBig12= 6.86D-16 1.11D-09. 1 vectors produced by pass339 Test12= 1.25D-13 1.00D-09 XBig12= 7.84D-16 1.16D-09. 1 vectors produced by pass340 Test12= 1.25D-13 1.00D-09 XBig12= 7.26D-16 1.09D-09. 1 vectors produced by pass341 Test12= 1.25D-13 1.00D-09 XBig12= 6.96D-16 1.22D-09. 1 vectors produced by pass342 Test12= 1.25D-13 1.00D-09 XBig12= 7.45D-16 1.09D-09. 1 vectors produced by pass343 Test12= 1.25D-13 1.00D-09 XBig12= 8.12D-16 1.13D-09. 1 vectors produced by pass344 Test12= 1.25D-13 1.00D-09 XBig12= 6.72D-16 1.09D-09. 1 vectors produced by pass345 Test12= 1.25D-13 1.00D-09 XBig12= 7.39D-16 1.40D-09. 1 vectors produced by pass346 Test12= 1.25D-13 1.00D-09 XBig12= 7.08D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 2036 with 225 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 1487.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 3466.568 -0.371 626.049 -0.304 40.466 370.148 2589.269 0.897 711.668 -2.455 76.109 498.725 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT56011.600S 2026-09-10T22:17:43.000 -89.34317 -89.34230 -89.23290 -89.23284 -14.60549 -14.60544 -10.65931 -10.60992 -10.60923 -10.57679 -10.55734 -10.55322 -10.55253 -10.54225 -10.54200 -10.53857 -10.53823 -10.51977 -10.51936 -10.51390 -10.51366 -10.51349 -10.51333 -10.50833 -10.50023 -10.50006 -10.49832 -10.49821 -10.49758 -10.49749 -10.49739 -10.49730 -10.49350 -10.49324 -10.49162 -10.49121 -10.48901 -10.48878 -10.48433 -10.48402 -10.48097 -10.48069 -10.47509 -10.47480 -10.46239 -10.46218 -10.46209 -10.46187 -10.45785 -10.45758 -10.45691 -10.45665 -8.39434 -8.39380 -8.28354 -8.28350 -6.34746 -6.34690 -6.34288 -6.34229 -6.34196 -6.34143 -6.23797 -6.23795 -6.23367 -6.23366 -6.22837 -6.22835 -1.29305 -1.20626 -1.19194 -1.17722 -1.16508 -1.16048 -1.15226 -1.15221 -1.14633 -1.13995 -1.12565 -1.11159 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1.98272 1.98399 1.98931 2.00162 2.00410 2.00436 2.01207 2.01816 2.01858 2.02506 2.02735 2.03288 2.03328 2.03762 2.03787 2.03965 2.04670 2.05138 2.05322 2.05713 2.05809 2.06797 2.06799 2.08017 2.08110 2.08865 2.09092 2.09149 2.10174 2.10597 2.11306 2.11443 2.11877 2.11938 2.12185 2.12608 2.13782 2.14221 2.14893 2.15763 2.16612 2.17137 2.17540 2.17652 2.19464 2.19838 2.20230 2.20898 2.21259 2.22067 2.22515 2.22523 2.23439 2.23683 2.25339 2.25911 2.26365 2.26602 2.27459 2.27877 2.28061 2.28721 2.29267 2.29432 2.31288 2.31368 2.32543 2.33017 2.33542 2.33817 2.34274 2.34508 2.35400 2.36615 2.37409 2.38726 2.39860 2.42342 2.42574 2.44002 2.44536 2.44938 2.46215 2.46274 2.46943 2.49239 2.49841 2.50088 2.50405 2.50833 2.52029 2.52190 2.52850 2.53162 2.53369 2.54137 2.55087 2.55189 2.55503 2.55950 2.56739 2.57296 2.57723 2.58558 2.59026 2.59246 2.59622 2.60221 2.60282 2.60887 2.62262 2.62392 2.64120 2.64170 2.65379 2.65896 2.66840 2.67221 2.67758 2.68549 2.68581 2.71010 2.71131 2.71633 2.73434 2.75327 2.75460 2.77639 2.79465 2.82047 2.82588 2.83927 2.84031 2.85024 2.87353 2.89246 2.89752 2.91622 2.93984 2.94400 2.95709 2.96172 2.97791 2.98269 3.00115 3.00559 3.01830 3.02302 3.05790 3.06528 3.08361 3.08498 3.08689 3.11117 3.14835 3.17372 3.20565 3.26061 3.32355 3.39190 3.43476 3.44386 3.50079 3.51255 3.52639 3.56722 3.56749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S C C S C S C C S C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H C N C N H H 0.062420 -0.057677 0.074134 -0.050962 0.069940 -0.073287 0.020768 0.066930 0.083613 0.069389 0.020967 -0.073460 0.069653 -0.050707 0.074116 -0.057546 0.062458 -0.020709 0.016456 0.000790 -0.003929 0.045780 -0.032647 0.056440 -0.022355 0.064980 -0.041175 0.092621 -0.204632 0.204988 -0.114204 -0.114278 0.205191 -0.389156 0.388353 -0.052255 -0.054072 0.407314 -0.039350 0.065217 -0.022637 0.056631 -0.033037 0.045927 -0.004068 0.000778 0.016294 -0.020667 0.032699 0.034659 0.047247 0.047454 0.034752 0.032812 0.044472 0.068535 0.064568 0.039362 0.028805 0.028657 0.011356 0.010977 0.028377 0.028597 0.039225 0.064452 0.068401 0.044362 -0.132190 0.162002 -0.132167 0.162036 0.166136 0.165077 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 69 70 71 72 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S C C S C S C C S C C C C C C C C C C C N C N 0.062420 -0.024978 0.074134 -0.016302 0.069940 -0.026040 0.020768 0.066930 0.083613 0.069389 0.020967 -0.026005 0.069653 -0.015956 0.074116 -0.024734 0.062458 0.023762 0.084991 0.065358 0.035433 0.045780 -0.003842 0.056440 0.006302 0.064980 -0.029819 0.092621 -0.204632 0.204988 -0.114204 -0.114278 0.205191 -0.389156 0.388353 0.112823 0.112064 0.407314 -0.028373 0.065217 0.005739 0.056631 -0.004441 0.045927 0.035157 0.065230 0.084695 0.023695 -0.132190 0.162002 -0.132167 0.162036 2.00000 -9.93052202e-03 -8.79228580e+00 -9.02790277e-01 3.46656828e+03 -3.71082253e-01 6.26048913e+02 -3.04157800e-01 4.04664644e+01 3.70147690e+02 -2.6550 -2.2390 -0.0026 -0.0014 0.0011 1.5455 9.3280 10.4081 21.0379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2988 10.4027 21.0301 23.5581 34.9044 35.6672 37.4950 40.8793 51.5083 55.7408 57.3306 70.0465 101.6532 101.9734 109.0593 110.9268 119.4236 126.7373 142.5954 149.4339 153.6532 157.5223 164.9495 199.6538 205.3112 218.5738 225.9831 238.8970 241.3490 249.2593 270.4586 281.7175 303.2162 326.9046 328.5025 342.5623 365.0301 367.3251 372.0459 399.3805 402.2648 419.6044 424.4891 442.5732 443.8980 452.3110 460.5397 464.0963 473.1905 474.7192 482.0894 484.2588 490.5192 493.0586 493.5384 510.0299 512.7197 519.6523 525.2611 532.1865 537.0604 537.3117 539.7406 554.2403 558.6804 569.3593 578.3475 615.5311 634.9585 637.9849 640.4369 643.7899 652.3471 667.7387 674.5116 683.6751 688.1437 695.9572 734.9821 749.4300 751.8893 769.2741 770.6493 775.2928 775.9584 776.8041 778.8138 780.2983 783.6529 784.5044 788.5169 797.4759 801.9877 802.1138 814.1536 840.2650 864.0113 872.3724 879.7424 880.1420 882.0855 882.1891 895.8609 896.4821 899.0334 909.0082 912.8003 917.8544 927.3531 928.9190 933.9472 939.8530 940.0278 948.7354 954.9987 964.1196 976.3734 976.4035 979.0295 979.8436 1023.0308 1023.1009 1037.5435 1044.3808 1044.5243 1051.6560 1051.7062 1057.1621 1083.8507 1107.4628 1141.0895 1157.5220 1161.5387 1164.0100 1166.7265 1172.9045 1198.9824 1200.0117 1203.4038 1210.8816 1218.5681 1234.0756 1239.9842 1246.4767 1251.2347 1260.6243 1287.4391 1298.4653 1300.6636 1303.8440 1304.6550 1317.7679 1325.8532 1332.1147 1334.7799 1346.0556 1349.6668 1366.5544 1393.0029 1404.0511 1406.1127 1416.0801 1416.9931 1438.4362 1458.5095 1465.1931 1471.6573 1474.0300 1478.5499 1485.5580 1496.7275 1521.6973 1525.3815 1540.1713 1546.4679 1546.5405 1560.1983 1576.2729 1580.2704 1586.7566 1607.5247 1624.1003 1624.7174 1646.5541 1647.1386 1663.1926 1665.4868 1673.8827 1691.6024 1703.0869 1716.3506 1720.0689 2407.0989 2413.0270 3204.1840 3204.4798 3204.7476 3206.6176 3209.8127 3209.8597 3214.8912 3214.9676 3215.6563 3215.7215 3216.7680 3216.8767 3220.9705 3221.0445 3221.9175 3222.8044 3232.1250 3232.2440 3236.5022 3240.3450 3240.5139 3251.5072 11.3024 8.9490 9.6388 9.4687 5.8791 7.4217 6.3970 5.8745 6.9936 6.6524 7.9428 8.8974 11.5193 12.4810 7.5665 6.2328 7.5309 6.4735 6.9301 6.4536 6.9904 6.6049 7.4813 13.5913 7.1602 5.3963 8.3809 5.0432 7.3540 7.6765 6.4847 6.1096 6.7218 6.9575 5.8200 5.4913 4.8210 4.4928 12.1910 5.2250 4.6086 12.6548 6.4082 6.6909 5.0212 7.6976 2.6694 2.8363 3.8962 7.5573 3.5622 2.7864 3.2628 2.8148 3.3849 9.0389 5.4305 14.2132 11.4810 7.3027 3.3911 5.0584 14.7833 9.4786 6.9517 9.0028 7.9315 7.1369 7.2872 7.6664 7.0333 7.3478 8.7819 7.7081 8.7773 7.1609 7.8444 11.9924 5.4926 3.8415 1.1892 5.9497 5.8444 3.4250 1.5758 1.4967 2.1337 3.9469 7.6677 3.9663 8.2454 4.0633 2.5262 2.5582 4.4204 5.7733 7.1921 5.1252 2.8653 2.5580 1.4605 1.3677 1.4714 1.4411 6.6732 2.2974 1.5315 1.6488 5.4450 5.3905 1.2612 1.6229 1.5854 1.7666 1.6401 3.0286 1.8473 1.8260 1.5951 1.5849 1.3623 1.3625 4.3986 2.2155 2.2205 1.3816 1.3817 9.5615 12.4458 1.1006 4.6960 1.7471 1.4614 1.6550 1.6710 1.4603 1.1388 1.1449 1.3438 1.8383 1.8403 2.0676 9.6964 1.7334 2.0263 1.8046 1.9972 1.5014 1.6387 1.7088 1.7239 1.7625 3.6913 2.3940 3.0643 3.1670 2.7160 3.0079 2.8487 2.8046 3.2641 3.9669 2.8763 3.0682 2.8364 3.9778 4.7753 7.7642 7.6848 6.4839 3.2277 3.3750 3.8251 6.4302 7.6279 7.3528 5.7240 6.1201 8.5501 5.9342 5.8432 6.3571 6.5487 6.9826 6.8074 11.9667 6.8915 6.7207 7.2011 6.7746 6.4494 6.8813 12.6684 12.6680 1.0928 1.0933 1.0918 1.0915 1.0933 1.0933 1.0937 1.0937 1.0936 1.0936 1.0889 1.0889 1.0910 1.0910 1.0932 1.0932 1.0978 1.0977 1.0900 1.1008 1.1008 1.1052 0.0006 0.0006 0.0025 0.0031 0.0042 0.0056 0.0053 0.0058 0.0109 0.0122 0.0154 0.0257 0.0701 0.0765 0.0530 0.0452 0.0633 0.0613 0.0830 0.0849 0.0972 0.0966 0.1199 0.3192 0.1778 0.1519 0.2522 0.1696 0.2524 0.2810 0.2795 0.2857 0.3641 0.4381 0.3700 0.3797 0.3785 0.3572 0.9942 0.4910 0.4394 1.3128 0.6803 0.7722 0.5829 0.9279 0.3336 0.3599 0.5140 1.0034 0.4878 0.3850 0.4625 0.4032 0.4858 1.3853 0.8411 2.2613 1.8663 1.2186 0.5763 0.8604 2.5374 1.7155 1.2784 1.7195 1.5631 1.5932 1.7310 1.8385 1.6997 1.7943 2.2019 2.0249 2.3528 1.9720 2.1886 3.4223 1.7481 1.2712 0.3961 2.0745 2.0450 1.2130 0.5590 0.5321 0.7625 1.4159 2.7743 1.4382 3.0205 1.5225 0.9573 0.9698 1.7263 2.4016 3.1633 2.2981 1.3066 1.1675 0.6695 0.6271 0.6957 0.6824 3.1779 1.1185 0.7518 0.8184 2.7589 2.7405 0.6482 0.8446 0.8254 0.9369 0.8813 1.6587 1.0375 1.0256 0.9008 0.8965 0.8401 0.8403 2.7899 1.4238 1.4274 0.9003 0.9004 6.2959 8.6141 0.7953 3.6026 1.3792 1.1617 1.3212 1.3402 1.1837 0.9646 0.9714 1.1466 1.5880 1.6100 1.8552 8.7840 1.5868 1.8691 1.6897 1.9504 1.4915 1.6333 1.7115 1.7288 1.8033 3.8232 2.5030 3.2167 3.3809 2.9150 3.3095 3.2568 3.2575 3.8023 4.6868 3.4027 3.7404 3.5549 5.0314 6.0935 9.9394 9.8982 8.4307 4.2602 4.6045 5.2439 8.9870 10.7483 10.3616 8.2093 8.9592 12.5802 8.8030 8.8964 9.8795 10.1849 11.1537 10.8815 19.5034 11.2629 11.0946 12.1408 11.5773 11.1939 11.9953 43.2474 43.4594 6.6105 6.6145 6.6066 6.6123 6.6364 6.6367 6.6604 6.6607 6.6624 6.6627 6.6386 6.6392 6.6688 6.6692 6.6865 6.6897 6.7567 6.7571 6.7272 6.8099 6.8105 6.8843 0.2498 0.1033 1.4647 0.3097 1.5410 1.8092 0.0212 0.1729 0.0584 1.5232 0.6867 0.4858 2.6912 10.4926 1.0837 0.4691 13.0266 6.4714 1.8583 0.9376 0.0602 2.7695 0.6065 8.6479 28.3754 0.3267 3.9643 1.1571 8.6937 3.2737 0.1282 16.8763 3.2292 9.8419 1.9632 0.0727 0.8671 17.2553 0.5313 295.2347 2.9338 30.4389 0.0868 13.7549 584.2946 7.0564 5.4263 38.5358 37.8658 1393.8812 7.7344 36.8348 5.7810 1.4097 4.3174 15.0677 237.7700 3.5210 11.5362 1.4880 0.1507 3.7563 6.7026 3.1139 6.9563 5.2761 12.6405 1.2849 7.6434 12.9608 0.2027 2.4695 1.1209 4.7054 0.7790 4.5039 6.9019 1.0916 1.0132 158.5662 10.2464 1.9782 332.2629 146.0433 48.0750 24.0521 23.9130 74.8514 7.8976 64.5560 1.8958 2.3839 1.0215 0.1965 10.9520 0.3431 27.8352 1.5978 5.3930 38.6320 6.7674 3.1415 22.0589 5.8317 3.8530 0.7575 1.6609 1.1924 4.4564 43.3366 0.2364 10.9365 37.0715 64.5966 11.4832 356.9554 27.6272 4.5391 18.4630 51.0930 2.2965 2.6215 1603.9422 26.9951 114.5735 0.1228 0.1236 47.4315 18.2186 0.6375 7.1111 23662.9816 70.0913 45.0399 12.7831 5237.8148 2.9422 0.0065 10.0271 11.2731 3550.0362 122.8770 2.5956 3.2927 3.4555 308.6422 9.3394 7.0509 218.5199 18.7653 1.9735 13.8619 3311.7685 1390.3217 16.1732 49.4841 650.1072 20175.3516 10.2485 3960.6133 155.8987 1746.7612 29.1595 976.4095 1515.6604 23.3475 0.9438 24.1363 16.1222 95.9708 6.0052 10.0796 0.5498 16.5004 7.2268 39.6335 919.4294 141.2415 245.2880 1333.8129 3.5491 382.3094 5.0244 746.8937 9.4069 24.1022 1840.6079 48.2958 9.8179 7.3373 14.3887 35.1417 0.0574 0.3016 1.0511 0.3934 6.8527 9.8953 2.9634 2.6452 0.9572 0.9488 0.3380 0.2734 0.0815 0.0803 8.4654 6.4392 2.2084 3.0278 1.5003 1.4731 31.9610 8.9628 7.5286 99.6132 -0.01 -0.04 0.05 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.03 0.00 0.02 -0.04 0.01 0.03 -0.05 0.01 0.02 -0.05 0.01 0.02 -0.05 0.00 0.02 -0.04 0.00 0.01 -0.02 0.01 0.01 -0.01 0.02 -0.00 0.01 0.02 -0.00 0.02 0.03 -0.01 0.05 0.02 -0.01 0.06 0.03 -0.03 0.09 0.03 -0.02 0.10 0.04 -0.04 0.13 0.04 -0.04 0.14 0.03 -0.02 0.10 0.02 0.00 0.07 0.02 -0.00 0.06 0.01 0.01 0.02 0.01 0.01 0.02 0.00 0.02 -0.01 0.01 0.02 -0.01 -0.00 0.02 -0.03 0.00 0.02 -0.04 -0.01 0.01 -0.04 -0.02 0.00 -0.01 -0.05 0.00 -0.04 -0.05 0.01 -0.06 -0.02 0.02 -0.07 0.02 0.03 -0.06 -0.26 0.02 -0.10 -0.08 0.04 -0.11 0.21 0.06 -0.08 0.34 0.05 -0.05 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.02 0.03 -0.01 -0.02 0.03 -0.02 -0.05 0.07 -0.02 -0.05 0.08 -0.03 -0.08 0.13 -0.03 -0.09 0.14 -0.02 -0.07 0.11 -0.02 -0.04 0.06 -0.00 0.00 -0.01 0.01 0.03 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(old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 32 12 12 32 12 32 12 12 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 14 12 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 0 2 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 13.6000000 3.6000000 13.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 4.5500000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 2250 A 1964 A 1964 3098 2250 187 187 6584.2997756287 74 74 74 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0615624546 C46H22N2S4(2+) C1 1 C1 1 C1 1 0.0713370 0.0220139 0.0183722 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1870 1870 1870 1870 1870 MxSgAt= 74 MxSgA2= 74. 1 Closed 1 0 1 -3466.18934743048 -3466.18927622247 0.000071208005 -3465.51984654491 0.669429677564 -3456.07659179385 9.443254751053 -3465.97522547476 -9.898633680907 -3467.50739776479 -1.532172290026 -3467.72967738278 -0.222279617989 -3467.77941938789 -0.049742005114 -3467.80570043898 -0.026281051090 -3467.81495671312 -0.009256274136 -3467.81886621145 -0.003909498339 -3467.82012569507 -0.001259483619 -3467.82036998299 -0.000244287918 -3467.82045767657 -0.000087693579 -3467.82050902479 -0.000051348219 -3467.82054387570 -0.000034850913 -3467.82055723674 -0.000013361041 -3467.82056035017 -0.000003113430 -3467.82056077101 -0.000000420841 -3467.82056082655 -0.000000055541 -3467.82056083858 -0.000000012024 -3467.82056084197 -0.000000003389 -3467.82056084207 -0.000000000106 -3467.82056084308 -0.000000001006 -3467.82056084307 0.000000000011 -3467.82056084 25 3.454901545676e+03 -2.123824244917e+04 7.731282129481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4563402752 LenX= 4553241254 LenY= 4548176504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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1.53844 1.54270 1.54838 1.55121 1.55341 1.55444 1.55819 1.56103 1.56360 1.56688 1.57237 1.57323 1.57767 1.58118 1.58399 1.58558 1.58673 1.58988 1.59340 1.59457 1.59850 1.60022 1.60156 1.60252 1.61085 1.61221 1.61522 1.62434 1.62915 1.62991 1.63833 1.63961 1.64104 1.64477 1.64528 1.64978 1.65138 1.65340 1.65396 1.66383 1.66628 1.66878 1.66999 1.67696 1.67750 1.67945 1.68593 1.68862 1.69397 1.69870 1.69944 1.70203 1.70437 1.70544 1.70989 1.71487 1.71799 1.72063 1.72184 1.72702 1.73038 1.73209 1.73738 1.74219 1.74305 1.74594 1.75050 1.75579 1.75693 1.75852 1.76382 1.76545 1.76752 1.77587 1.77955 1.78205 1.78582 1.79037 1.79293 1.79452 1.79728 1.79950 1.80085 1.80788 1.80892 1.81401 1.81526 1.81865 1.82229 1.82639 1.82900 1.82965 1.83383 1.83474 1.83887 1.84925 1.85062 1.86320 1.86603 1.86790 1.87509 1.88475 1.88682 1.88852 1.89015 1.90121 1.90153 1.90483 1.90789 1.91200 1.92053 1.92373 1.92818 1.93432 1.93724 1.93734 1.94133 1.94256 1.94620 1.95267 1.95436 1.95732 1.96029 1.96316 1.96466 1.96604 1.97038 1.97314 1.97958 1.98339 1.98403 1.98938 1.99677 1.99787 2.00287 2.00509 2.00923 2.01292 2.01590 2.02517 2.02682 2.02798 2.03077 2.03220 2.03451 2.03910 2.04101 2.04884 2.05210 2.06061 2.06134 2.06288 2.06796 2.07150 2.08378 2.08514 2.09058 2.10180 2.10235 2.10454 2.11371 2.11449 2.12453 2.12634 2.13016 2.13262 2.14675 2.14980 2.15095 2.15351 2.16300 2.16854 2.17017 2.17363 2.17494 2.18687 2.18837 2.18980 2.19248 2.20027 2.20485 2.20986 2.21157 2.21886 2.22143 2.22259 2.22323 2.22584 2.23013 2.23295 2.23655 2.24167 2.24505 2.24830 2.24986 2.25039 2.25723 2.26266 2.26457 2.26922 2.27428 2.28754 2.28819 2.28977 2.30051 2.30959 2.31360 2.33422 2.33454 2.33793 2.34316 2.34394 2.35053 2.35939 2.36130 2.36680 2.37211 2.37467 2.38150 2.38891 2.38927 2.39427 2.39740 2.40650 2.40905 2.41888 2.43330 2.43354 2.44288 2.44880 2.45773 2.46817 2.48132 2.49117 2.50307 2.50905 2.51342 2.51824 2.52539 2.52726 2.53102 2.53301 2.53916 2.54406 2.54438 2.55018 2.55260 2.55469 2.55930 2.56262 2.57055 2.57251 2.57920 2.58115 2.58280 2.58960 2.59386 2.59730 2.59810 2.60085 2.60215 2.60804 2.61141 2.61793 2.62358 2.62806 2.62827 2.63089 2.63257 2.63710 2.63999 2.64139 2.64201 2.64541 2.64752 2.65026 2.65233 2.66521 2.66610 2.66750 2.66847 2.66907 2.67070 2.67541 2.67926 2.68393 2.68526 2.69003 2.69503 2.69723 2.70738 2.70859 2.71453 2.71674 2.71975 2.72044 2.72412 2.72682 2.72987 2.73112 2.73420 2.73971 2.74207 2.74304 2.74546 2.74980 2.75385 2.75726 2.76164 2.76220 2.76849 2.77020 2.77269 2.77519 2.78157 2.78244 2.78627 2.78768 2.79459 2.79649 2.79954 2.80451 2.80821 2.80929 2.81181 2.81227 2.81346 2.81606 2.82193 2.82282 2.82410 2.82531 2.82823 2.83076 2.83584 2.83828 2.84045 2.84190 2.84948 2.85029 2.85117 2.85321 2.85671 2.85996 2.86055 2.86222 2.86503 2.86533 2.86649 2.86881 2.87105 2.87350 2.88067 2.88222 2.88453 2.88729 2.89087 2.89152 2.89304 2.89425 2.89513 2.89695 2.89839 2.90360 2.90533 2.90700 2.90921 2.91033 2.91225 2.91350 2.91554 2.92016 2.92831 2.93028 2.93073 2.93234 2.93550 2.93609 2.93763 2.94009 2.94453 2.94737 2.94880 2.95181 2.95648 2.95685 2.95808 2.96089 2.96250 2.96426 2.96502 2.96570 2.96750 2.97370 2.97479 2.97771 2.98228 2.98457 2.98841 2.98892 2.99137 2.99549 2.99599 2.99954 3.00116 3.00207 3.00654 3.00805 3.00891 3.01140 3.01427 3.01656 3.02004 3.02017 3.02361 3.02534 3.02922 3.03103 3.03416 3.03799 3.04374 3.04643 3.04827 3.05049 3.05227 3.05336 3.05792 3.06343 3.06686 3.06782 3.07280 3.07574 3.07639 3.07767 3.08000 3.08720 3.08856 3.09284 3.09673 3.09777 3.10482 3.10530 3.10549 3.10602 3.10781 3.10977 3.11056 3.11402 3.11624 3.11805 3.12307 3.12383 3.12639 3.12714 3.13155 3.13191 3.13776 3.14690 3.14797 3.15389 3.15445 3.15642 3.15945 3.16525 3.16561 3.16652 3.16898 3.17462 3.17696 3.17887 3.18226 3.18500 3.18560 3.19237 3.19802 3.20016 3.20366 3.20541 3.20606 3.21087 3.21392 3.21732 3.21835 3.22460 3.22838 3.22870 3.23171 3.23421 3.23510 3.23538 3.24028 3.24098 3.24434 3.24685 3.25111 3.25160 3.25548 3.25677 3.25821 3.26072 3.26136 3.26284 3.26634 3.26645 3.27684 3.27853 3.27906 3.28068 3.28419 3.28556 3.28903 3.29292 3.29640 3.29920 3.30160 3.30641 3.30931 3.31417 3.31801 3.31974 3.32311 3.32824 3.33067 3.33317 3.33454 3.33529 3.33760 3.34339 3.34452 3.34695 3.34773 3.35048 3.35206 3.35304 3.35414 3.35720 3.35790 3.36060 3.36735 3.36853 3.36969 3.37356 3.37558 3.38272 3.38477 3.38497 3.38691 3.39405 3.40103 3.40857 3.41023 3.41451 3.41643 3.41747 3.42416 3.42717 3.43142 3.43284 3.43514 3.44050 3.44113 3.44449 3.44548 3.44994 3.45020 3.45129 3.45261 3.45753 3.45909 3.46224 3.46289 3.46675 3.46780 3.47101 3.47463 3.47635 3.48166 3.48333 3.48422 3.48532 3.49148 3.49194 3.49907 3.50219 3.50519 3.50938 3.51174 3.51324 3.51710 3.52515 3.52650 3.53595 3.53844 3.54536 3.55159 3.55453 3.55580 3.55912 3.56003 3.56374 3.56725 3.56899 3.56981 3.57661 3.57873 3.58920 3.59414 3.59494 3.59670 3.60421 3.60446 3.60862 3.61266 3.61446 3.61673 3.61853 3.61887 3.62449 3.62533 3.63926 3.64004 3.64039 3.64183 3.64641 3.64767 3.65099 3.65230 3.65591 3.65702 3.65831 3.66125 3.66324 3.66593 3.66715 3.67412 3.67551 3.68861 3.68902 3.69382 3.69482 3.70332 3.70655 3.70749 3.71358 3.71600 3.72194 3.72403 3.72530 3.72856 3.73184 3.73213 3.73822 3.73919 3.74408 3.74745 3.74885 3.75177 3.75885 3.75970 3.76229 3.76627 3.76709 3.77756 3.77795 3.78451 3.78850 3.78872 3.79320 3.79697 3.79783 3.81247 3.81905 3.82203 3.82468 3.83565 3.84456 3.84597 3.85092 3.85496 3.85576 3.86843 3.87325 3.87547 3.87755 3.88082 3.88238 3.88599 3.88631 3.88982 3.89274 3.89653 3.89990 3.90336 3.90612 3.91075 3.91092 3.91231 3.91488 3.91518 3.91768 3.91911 3.91997 3.92153 3.92849 3.92907 3.93537 3.93759 3.93856 3.94388 3.95499 3.95706 3.96423 3.96820 3.97175 3.97501 3.97693 3.97967 3.98292 3.98394 3.98675 3.98984 3.99090 3.99657 3.99877 4.00363 4.00422 4.00617 4.00708 4.02207 4.02388 4.02889 4.02945 4.03366 4.03460 4.03569 4.03835 4.03999 4.04479 4.04650 4.05256 4.05386 4.05665 4.06349 4.06496 4.07256 4.07481 4.07930 4.08925 4.09990 4.10243 4.10394 4.10615 4.10749 4.10954 4.11718 4.11792 4.12287 4.12760 4.13012 4.13065 4.13270 4.13738 4.13815 4.14119 4.14230 4.14260 4.15007 4.15947 4.16516 4.16656 4.16826 4.17111 4.17707 4.18047 4.18117 4.18802 4.18858 4.19443 4.19569 4.19889 4.20647 4.21356 4.21433 4.21949 4.22106 4.22528 4.22763 4.23909 4.24396 4.24735 4.24839 4.24908 4.25689 4.26872 4.27187 4.27494 4.27721 4.27857 4.28295 4.28566 4.28679 4.29488 4.29749 4.30007 4.30159 4.30742 4.31177 4.31852 4.32191 4.32423 4.32619 4.32685 4.33307 4.33396 4.33977 4.35057 4.35406 4.35576 4.35754 4.36734 4.37324 4.37350 4.37774 4.38328 4.38386 4.38843 4.39447 4.39889 4.41021 4.41711 4.41913 4.42777 4.43166 4.43357 4.43851 4.45068 4.45702 4.45782 4.45985 4.46208 4.46278 4.46942 4.47121 4.47393 4.47760 4.48690 4.49754 4.49799 4.51129 4.52394 4.52657 4.53575 4.53886 4.54218 4.55968 4.56277 4.56803 4.56922 4.57324 4.57782 4.57793 4.57818 4.59279 4.59695 4.59937 4.60338 4.62430 4.62597 4.62765 4.63254 4.63412 4.64264 4.65615 4.65664 4.66151 4.66280 4.67180 4.68302 4.68407 4.69086 4.69731 4.69737 4.69925 4.70295 4.71600 4.72214 4.72863 4.73184 4.73895 4.74351 4.74426 4.74871 4.75257 4.77527 4.77892 4.78354 4.78492 4.79538 4.79675 4.79791 4.79818 4.80057 4.80530 4.80770 4.81056 4.82061 4.82851 4.82971 4.85195 4.85399 4.86724 4.86820 4.86912 4.87195 4.88167 4.89575 4.90881 4.91021 4.91515 4.92974 4.93043 4.94767 4.94868 4.95650 4.95730 4.96077 4.96733 4.97993 5.00331 5.01478 5.02054 5.02451 5.04431 5.04670 5.05097 5.06499 5.07799 5.07944 5.08106 5.08274 5.08328 5.09712 5.10624 5.10971 5.11095 5.11155 5.11891 5.12573 5.12708 5.13438 5.13514 5.14457 5.14700 5.14976 5.15329 5.15745 5.16958 5.17219 5.17974 5.18301 5.18519 5.18986 5.19082 5.20373 5.21291 5.22744 5.22924 5.24935 5.24959 5.25256 5.25657 5.26316 5.27134 5.27762 5.27797 5.28376 5.28965 5.29018 5.29700 5.31114 5.34367 5.34464 5.36142 5.40085 5.41210 5.42579 5.42727 5.44555 5.46510 5.46695 5.47809 5.47971 5.49328 5.49883 5.50957 5.52230 5.52485 5.53284 5.54204 5.54781 5.56378 5.56743 5.57125 5.57793 5.59112 5.59734 5.59913 5.60527 5.61814 5.63166 5.66953 5.67443 5.68740 5.69686 5.70306 5.72155 5.75657 5.75757 5.78650 5.79507 5.80656 5.82443 5.82599 5.83784 5.86116 5.89643 5.95775 5.96367 5.96869 5.98463 6.00232 6.00240 6.02577 6.03205 6.05344 6.08791 6.08866 6.10597 6.19341 6.22611 6.29742 6.52297 6.57228 6.57589 6.58430 6.59407 6.66159 6.67234 6.68077 6.69469 6.70821 6.71863 6.74940 6.75753 6.78466 6.81307 6.82828 6.83868 6.87256 6.88208 6.98500 7.21043 7.25645 7.29482 7.33377 8.73098 8.81163 8.82439 8.84943 9.22633 9.31382 9.33233 9.34492 9.43951 9.44994 9.47230 9.53601 19.98373 20.21910 20.58238 20.68548 22.20626 22.33019 22.34281 22.47878 22.57746 22.66054 22.90474 22.91079 22.91919 22.94781 22.96456 22.97221 22.98684 22.99818 23.00538 23.01226 23.03594 23.05500 23.06631 23.06777 23.07772 23.08996 23.09397 23.10092 23.10199 23.16626 23.19064 23.21529 23.25891 23.26532 23.26687 23.30333 23.30513 23.31495 23.34096 23.47116 23.50504 23.53594 23.54348 23.70093 23.71729 23.81231 24.01752 24.10390 24.27065 24.29946 32.03275 32.10990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S C C S C S C C S C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H C N C N H H -0.017945 0.005001 -0.047730 0.007353 -0.052437 -0.111696 -0.035652 0.077630 0.185799 0.077481 -0.031575 -0.113636 -0.051884 0.007620 -0.048333 0.005431 -0.017954 -0.111400 -0.063727 -0.086230 -0.109432 -0.049200 0.029478 -0.090358 0.064021 -0.103223 0.054407 -0.093212 -0.051761 0.085556 0.152159 0.152086 0.085726 -0.181507 0.291631 -0.089009 -0.092048 0.309016 0.053617 -0.104796 0.063811 -0.090680 0.028521 -0.048858 -0.109685 -0.086226 -0.063952 -0.111541 0.117417 0.118455 0.150636 0.150831 0.118466 0.117466 0.127400 0.148588 0.146199 0.123799 0.116143 0.115362 0.125796 0.125563 0.115156 0.116003 0.123717 0.146126 0.148506 0.127344 -0.261453 0.063388 -0.261389 0.063417 0.173179 0.173228 2.00000 -0.0210 -22.5777 -2.0582 22.6713 61.3557 -233.1185 -281.6438 0.2556 -0.4027 69.7171 212.4912 -81.9830 -130.5083 0.2556 -0.4027 69.7171 -5.4693 -786.3294 -111.4913 1.1022 -441.8864 564.7302 1.1092 -144.1633 -71.8607 0.8768 -16747.3922 -14968.3778 -3147.6075 26.9179 10.9728 9.4046 2003.7685 -14.8852 739.3620 -10844.2860 -9468.7086 -2803.4761 816.2620 -3.8111 -8.9553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN85 ISARFRAZ 2026-09-11T00:00:00.000 0 td 2 1 Version=ES64L-G16RevA.03 State=1-A HF=-3467.8205608 RMSD=5.596e-09 Dipole=0.0265326,-8.9085615,-0.4425273 Quadrupole=157.9819792,-47.2811695,-110.7008097,0.3131394,0.0652885,-44.7947744 PG=C01 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