Gaussian 16 GINC-EXP-1-18 TVU3 Template file ES64L-G16RevC.01 25-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd nosymm def2svp SCRF=(solvent=DiMethylSulfoxide) 251.19040319999993 1 1 AuxInfo=1/0/N:1;2;3;6;9;12;13;14;17;20;23;27;30;31;32;33;35;37;40;26;4;5;7;8;10;11;15;16;18;19;21;22;24;25;28;29;34;36;38;39/rA:40nC0C0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7797,2.1352,-2.336;1.1238,.5897,-1.1098;1.8288,1.8526,-.8494;1.3068,2.5587,-.1967;2.8236,1.7383,-.4061;1.0643,.82,-2.5598;1.5945,.0733,-3.1603;.061,.8694,-2.9935;2.1858,3.1181,-3.1101;2.6875,3.9813,-2.7084;2.0326,3.0972,-4.1751;.6202,-.4283,-.2735;-.2828,-1.643,.8488;-.8681,-.3346,.2931;-1.6536,-.4176,-.4506;-1.0424,.4779,.9919;.2788,-1.9067,-.566;1.1361,-2.5709,-.6352;-.4489,-2.1187,-1.3427;1.0072,-.8541,1.1606;.947,-.1065,1.9465;1.9263,-1.4295,1.2374;-1.004,-2.6226,1.7329;-.3473,-3.4747,1.9626;-1.2849,-2.1391,2.6817;-2.1619,-3.0521,1.0434;-2.9684,-3.9404,1.783;-3.2289,-3.5003,2.7567;-3.8849,-4.0449,1.193;-2.3455,-5.3023,1.9865;-1.5963,-5.8771,.9661;-2.5236,-5.997,3.1762;-1.0249,-7.1266,1.124;-1.4617,-5.3336,.0436;-1.9678,-7.2529,3.3493;-3.1037,-5.5601,3.975;-1.2244,-7.7956,2.3177;-.44,-7.5853,.3428;-2.1005,-7.8072,4.2649;-.6698,-9.0246,2.4829; g16 Output=DualBCP_Product_DMSO000002.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd nosymm def2svp SCRF=(solvent= 1/7=10,10=4,18=20,19=11,26=3,38=1,71=5/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=21,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=11,26=3,71=5/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=21,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/7=10,18=20,19=11,26=3,71=5/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Template file Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 13 13 13 13 14 14 17 17 20 20 23 23 23 26 27 27 27 30 30 31 31 32 32 33 33 35 35 37 3 6 9 3 6 12 4 5 7 8 10 11 14 17 20 14 17 20 23 15 16 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5141 1.5139 1.3154 1.4696 1.4694 1.4105 1.0941 1.0951 1.0951 1.0941 1.0762 1.0762 1.5952 1.5452 1.5452 1.5374 1.5449 1.5439 1.5037 1.0849 1.0858 1.0867 1.0852 1.0864 1.087 1.1 1.1013 1.4144 1.4095 1.0998 1.095 1.5114 1.3903 1.3891 1.383 1.0791 1.3843 1.0796 1.3828 1.0784 1.3825 1.0785 1.3584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 3 3 6 1 1 1 2 2 4 1 1 1 2 2 7 1 1 10 2 2 2 14 14 17 14 14 14 17 17 20 12 12 12 13 13 15 12 12 12 13 13 18 12 12 12 13 13 21 13 13 13 24 24 25 23 26 26 26 28 28 29 27 27 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 6 9 9 6 12 12 2 4 5 4 5 5 2 7 8 7 8 8 10 11 11 14 17 20 17 20 20 17 20 23 20 23 23 13 15 16 15 16 16 13 18 19 18 19 19 13 21 22 21 22 22 24 25 26 25 26 26 27 28 29 30 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 89.9037 135.0201 135.0758 93.4225 133.346 133.1385 88.3279 116.7299 116.5099 115.5593 114.7037 105.0282 88.3429 116.3986 116.9213 114.4971 115.8111 104.9148 121.5702 121.5996 116.8302 120.0861 131.0818 131.2813 85.2585 85.4283 88.1319 87.2806 87.4928 125.7552 88.1917 126.9817 127.9444 73.9288 115.3137 114.9802 117.2833 117.7308 112.4709 75.1437 114.9943 118.0727 116.7044 116.4276 111.3455 75.1739 117.8945 115.0372 116.8345 116.7604 111.1007 109.9412 110.0528 107.6917 108.2006 110.8089 110.1499 113.8309 110.357 104.8499 113.7497 108.4818 109.8175 109.3625 119.7249 120.8707 119.4004 120.8183 119.1021 120.0794 120.6215 120.0128 119.3651 118.4306 121.7087 119.8597 118.6017 121.5372 119.8608 122.1249 118.9338 118.9412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 6 6 6 9 9 9 3 3 3 9 9 9 3 3 6 6 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 2 2 2 17 17 17 20 20 20 2 2 2 14 14 14 20 20 20 2 2 2 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 14 14 14 20 20 20 23 23 23 14 14 14 17 17 17 23 23 23 14 14 14 17 17 17 20 20 20 13 24 25 23 23 23 26 26 28 28 29 29 27 27 32 32 27 27 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 26 26 26 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 37 2 4 5 2 4 5 2 7 8 2 7 8 10 11 10 11 1 4 5 1 4 5 1 7 8 1 7 8 14 17 20 14 17 20 13 15 16 13 15 16 13 15 16 13 18 19 13 18 19 13 18 19 13 21 22 13 21 22 13 21 22 12 15 16 12 15 16 12 15 16 12 18 19 12 18 19 12 18 19 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 27 27 27 28 29 30 31 32 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 40 -0.4118 -118.3534 116.5033 179.3607 61.4191 -63.7242 0.4118 -116.2519 118.6956 -179.3604 63.9759 -61.0766 0.1728 -179.8451 179.8506 -0.1673 0.425 119.4261 -118.1362 -176.3033 -57.3022 65.1355 -0.425 117.9745 -119.7104 176.3144 -65.2861 57.029 89.0927 -158.6762 -23.6169 -86.4296 25.8015 160.8608 179.9298 66.8858 -66.492 44.3678 -68.6762 157.9459 -44.1318 -157.1759 69.4463 -170.2858 76.8028 -57.9286 -43.771 -156.6824 68.5862 41.7946 -71.1168 154.1518 170.3682 57.5237 -76.6504 43.5689 -69.2756 156.5503 -41.8219 -154.6663 71.1596 -44.2508 66.3634 -154.4362 44.0563 154.6705 -66.129 -179.316 -68.7018 70.4986 45.7373 156.5857 -68.5835 -41.8374 69.011 -156.1583 179.8868 -69.2648 65.566 -45.5251 68.5826 -156.4297 41.8309 155.9386 -69.0738 179.4411 -66.4512 68.5364 179.0563 -61.8565 58.2324 61.0843 -179.8285 -59.7395 -61.4009 57.6863 177.7753 -177.5941 62.128 -57.5666 54.3585 170.9857 -69.5818 -37.2588 143.4711 -161.4906 19.2393 79.5755 -99.6946 -179.4917 0.6644 -0.2108 179.9453 179.0064 -0.721 -0.266 -179.9934 0.4605 -179.9138 -179.6972 -0.0715 0.4728 -179.7132 -179.798 0.016 -0.2473 179.884 -179.8801 0.2511 -0.2154 179.6534 179.9674 -0.1638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 40 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00089 0.00155 0.00208 0.00461 0.00526 0.00630 0.00725 0.01109 0.01261 0.01575 0.01678 0.01769 0.01845 0.01855 0.02114 0.02269 0.02348 0.02382 0.02541 0.02601 0.02793 0.03045 0.03065 0.03077 0.03127 0.03322 0.03545 0.03572 0.03610 0.04072 0.04242 0.04308 0.04382 0.04448 0.04636 0.04688 0.04721 0.04858 0.05064 0.05364 0.05594 0.05859 0.05967 0.06251 0.07216 0.07362 0.08210 0.08371 0.09871 0.10062 0.10251 0.10427 0.10771 0.10869 0.11106 0.11557 0.12161 0.12326 0.13146 0.13950 0.14285 0.14325 0.15114 0.16550 0.17617 0.18808 0.18912 0.18919 0.19833 0.20755 0.21230 0.21654 0.22381 0.22442 0.24288 0.25261 0.26738 0.27212 0.28534 0.30611 0.30899 0.31673 0.32382 0.32632 0.32862 0.33118 0.33408 0.33452 0.33988 0.34026 0.34299 0.34840 0.34924 0.35004 0.35109 0.35215 0.35597 0.36214 0.36530 0.36608 0.36768 0.36778 0.36840 0.39226 0.40504 0.43119 0.44022 0.44274 0.46516 0.49581 0.49851 0.53721 0.67586 1 2 0.00003748 0.00000000 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.87946 2.88016 2.50174 2.80857 2.80927 2.65060 2.08555 2.09079 2.09060 2.08581 2.06428 2.06426 3.11514 2.90924 2.90942 2.92908 2.93910 2.93392 2.82950 2.07252 2.07389 2.07588 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2.64074 2.63153 2.06413 2.63567 2.06566 2.62709 2.06217 2.62400 2.06202 2.52891 1.58212 2.35035 2.35051 1.63386 2.32025 2.32323 1.53290 2.07496 2.03517 2.00345 1.93848 1.86374 1.53243 2.03552 2.07283 1.93994 2.00349 1.86454 2.11088 2.11102 2.06129 1.87553 2.34380 2.33647 1.49132 1.49324 1.56561 1.54239 1.54618 2.18111 1.54728 2.21210 2.21901 1.25209 1.99613 1.99888 2.05877 2.06075 1.98340 1.30231 1.99562 2.05052 2.03472 2.03946 1.95900 1.30362 2.04898 1.99693 2.04040 2.03504 1.95759 1.89463 1.92074 1.88655 1.87666 1.94897 1.93606 1.99400 1.93552 1.84699 1.97534 1.87107 1.91577 1.91517 2.09667 2.11242 2.07394 2.11147 2.08250 2.08916 2.11208 2.09125 2.07985 2.07191 2.12189 2.08939 2.07112 2.12148 2.09054 2.12579 2.07803 2.07936 -0.04272 -2.08959 1.92148 3.07860 1.03173 -1.24039 0.04271 -1.92295 2.08882 -3.07860 1.23893 -1.03249 0.01345 -3.12631 3.12653 -0.01323 0.04388 2.15567 -2.01132 -2.98966 -0.87788 1.23832 -0.04387 2.01175 -2.15302 2.98937 -1.23819 0.88023 1.51554 -3.00513 -0.24611 -1.47809 0.28443 3.04344 -3.13569 1.17332 -1.15977 0.78823 -1.18595 2.76414 -0.78354 -2.75772 1.19238 -2.69054 1.62675 -0.72459 -0.76986 -2.73576 1.19609 0.72355 -1.24235 2.68949 2.68732 0.71960 -1.62926 0.76669 -1.20103 2.73330 -0.72479 -2.69251 1.24182 -0.77535 1.11779 -2.67130 0.77261 2.66575 -1.12334 -3.13630 -1.24316 1.25094 0.83041 2.74848 -1.14889 -0.71642 1.20165 -2.69573 -3.11453 -1.19645 1.18936 -0.82689 1.15117 -2.74698 0.71605 2.69412 -1.20403 3.10936 -1.19576 1.18928 3.13265 -1.10103 1.01574 1.06247 3.11197 -1.05445 -1.06531 0.98418 3.10095 3.01145 0.92856 -1.16449 0.90736 2.93074 -1.25449 -0.62666 2.53427 -2.79928 0.36164 1.43197 -1.69029 -3.11861 0.03400 0.00407 -3.12650 3.11040 -0.03363 -0.01211 3.12705 0.00513 -3.13774 3.13566 -0.00721 0.01065 -3.14154 -3.12852 0.00247 -0.00668 3.14050 3.13617 0.00016 -0.00111 3.13489 -3.13229 0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000266 0.000037 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.016558e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 13 13 13 13 14 14 17 17 20 20 23 23 23 26 27 27 27 30 30 31 31 32 32 33 33 35 35 37 3 6 9 3 6 12 4 5 7 8 10 11 14 17 20 14 17 20 23 15 16 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5237 1.5241 1.3239 1.4862 1.4866 1.4026 1.1036 1.1064 1.1063 1.1038 1.0924 1.0924 1.6485 1.5395 1.5396 1.55 1.5553 1.5526 1.4973 1.0967 1.0975 1.0985 1.0974 1.0981 1.0983 1.1068 1.1071 1.4025 1.4048 1.1061 1.101 1.5157 1.3997 1.3974 1.3925 1.0923 1.3947 1.0931 1.3902 1.0913 1.3886 1.0912 1.3382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 3 3 6 1 1 1 2 2 4 1 1 1 2 2 7 1 1 10 2 2 2 14 14 17 14 14 14 17 17 20 12 12 12 13 13 15 12 12 12 13 13 18 12 12 12 13 13 21 13 13 13 24 24 25 23 26 26 26 28 28 29 27 27 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 6 9 9 6 12 12 2 4 5 4 5 5 2 7 8 7 8 8 10 11 11 14 17 20 17 20 20 17 20 23 20 23 23 13 15 16 15 16 16 13 18 19 18 19 19 13 21 22 21 22 22 24 25 26 25 26 26 27 28 29 30 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 90.6491 134.6649 134.6743 93.6131 132.9405 133.1111 87.8289 118.8861 116.6072 114.7888 111.0674 106.7843 87.8017 116.6275 118.7637 111.1511 114.7908 106.8303 120.9443 120.9525 118.1031 107.4608 134.2894 133.8695 85.4463 85.5564 89.7028 88.3722 88.5898 124.9685 88.6524 126.7443 127.1397 71.7394 114.3701 114.5276 117.9591 118.0723 113.6402 74.6166 114.3406 117.4861 116.5809 116.8524 112.2424 74.692 117.3979 114.4159 116.9063 116.5994 112.1619 108.5545 110.0504 108.0917 107.5249 111.6677 110.9282 114.2479 110.8969 105.8246 113.1788 107.2043 109.7653 109.7315 120.1301 121.0329 118.8279 120.9785 119.3183 119.7002 121.0131 119.82 119.1667 118.7115 121.5752 119.7132 118.6662 121.5519 119.7791 121.7986 119.0624 119.1383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 6 6 6 9 9 9 3 3 3 9 9 9 3 3 6 6 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 2 2 2 17 17 17 20 20 20 2 2 2 14 14 14 20 20 20 2 2 2 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 14 14 14 20 20 20 23 23 23 14 14 14 17 17 17 23 23 23 14 14 14 17 17 17 20 20 20 13 24 25 23 23 23 26 26 28 28 29 29 27 27 32 32 27 27 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 26 26 26 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 2 4 5 2 4 5 2 7 8 2 7 8 10 11 10 11 1 4 5 1 4 5 1 7 8 1 7 8 14 17 20 14 17 20 13 15 16 13 15 16 13 15 16 13 18 19 13 18 19 13 18 19 13 21 22 13 21 22 13 21 22 12 15 16 12 15 16 12 15 16 12 18 19 12 18 19 12 18 19 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 27 27 27 28 29 30 31 32 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 -2.4466 -119.7228 110.0942 176.3923 59.116 -71.067 2.446 -110.1786 119.6789 -176.3926 70.9828 -59.1598 0.7704 -179.125 179.1375 -0.7579 2.5132 123.5088 -115.2418 -171.2967 -50.3011 70.9482 -2.5126 115.2665 -123.3569 171.28 -70.9408 50.4358 86.8344 -172.1796 -14.1016 -84.6889 16.2972 174.3751 -179.6618 67.2263 -66.45 45.162 -67.9499 158.3737 -44.8936 -158.0055 68.3182 -154.1578 93.2046 -41.5174 -44.1098 -156.7474 68.5306 41.4562 -71.1814 154.0967 153.9735 41.2314 -93.3482 43.9283 -68.8138 156.6066 -41.5273 -154.2694 71.151 -44.4243 64.0445 -153.0544 44.2673 152.7361 -64.3628 -179.6966 -71.2278 71.6733 47.579 157.4765 -65.8267 -41.0481 68.8493 -154.4538 -178.4491 -68.5517 68.1451 -47.3774 65.9576 -157.39 41.027 154.362 -68.9856 178.1532 -68.5118 68.1407 179.4885 -63.0841 58.198 60.8757 178.3031 -60.4148 -61.0373 56.3902 177.6722 172.5436 53.203 -66.72 51.9881 167.9193 -71.8767 -35.9056 145.2018 -160.388 20.7195 82.045 -96.8475 -178.6835 1.948 0.2333 -179.1352 178.213 -1.9266 -0.6937 179.1667 0.294 -179.7793 179.6601 -0.4132 0.6104 -179.9971 -179.2509 0.1416 -0.3827 179.9375 179.6892 0.0094 -0.0634 179.6162 -179.4669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.19040319999993 AuxInfo=1/0/N:1;2;3;6;9;12;13;14;17;20;23;27;30;31;32;33;35;37;40;26;4;5;7;8;10;11;15;16;18;19;21;22;24;25;28;29;34;36;38;39/rA:40nC0C0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7797,2.1352,-2.336;1.1238,.5897,-1.1098;1.8288,1.8526,-.8494;1.3068,2.5587,-.1967;2.8236,1.7383,-.4061;1.0643,.82,-2.5598;1.5945,.0733,-3.1603;.061,.8694,-2.9935;2.1858,3.1181,-3.1101;2.6875,3.9813,-2.7084;2.0325,3.0972,-4.1751;.6202,-.4283,-.2735;-.2828,-1.643,.8489;-.8681,-.3346,.2931;-1.6536,-.4176,-.4506;-1.0424,.4779,.9919;.2788,-1.9067,-.566;1.1361,-2.5709,-.6352;-.4489,-2.1187,-1.3427;1.0072,-.8541,1.1606;.947,-.1065,1.9465;1.9263,-1.4295,1.2374;-1.004,-2.6226,1.7329;-.3473,-3.4747,1.9626;-1.2849,-2.1391,2.6817;-2.1619,-3.0521,1.0434;-2.9684,-3.9404,1.783;-3.2289,-3.5003,2.7566;-3.8849,-4.0449,1.193;-2.3455,-5.3023,1.9865;-1.5963,-5.8771,.9661;-2.5236,-5.997,3.1762;-1.0249,-7.1266,1.1241;-1.4617,-5.3336,.0436;-1.9678,-7.2529,3.3493;-3.1037,-5.5601,3.975;-1.2244,-7.7956,2.3177;-.44,-7.5853,.3428;-2.1005,-7.8072,4.2649;-.6698,-9.0247,2.4829; 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5.404972 4.240722 3.814734 4.572787 4.247207 2.430031 1.392547 2.790489 0.000000 8.065304 6.186980 7.607934 7.917865 8.030657 6.710512 6.680927 6.432405 9.296454 10.147942 9.585321 5.003904 3.760822 4.784554 4.656322 5.716524 3.530665 3.501244 3.241315 5.042225 5.930099 5.127764 3.219966 2.980576 4.215500 2.580568 2.719412 3.749474 3.048516 2.156314 1.092290 3.397232 2.153959 0.000000 11.379626 9.339035 10.583834 10.692099 10.830553 10.193998 10.236882 10.044864 12.675116 13.390772 13.127079 7.970364 6.303516 7.624069 7.797855 8.239651 6.725936 6.502840 6.840179 7.316670 7.912324 7.159652 5.056140 4.333973 5.442715 4.816250 3.822821 4.031046 4.329434 2.430325 2.791174 1.394735 2.427987 3.883436 0.000000 10.952158 8.959811 10.076113 9.970675 10.432630 9.910413 10.184907 9.691958 12.216986 12.847124 12.735544 7.601521 5.752959 6.871995 7.061131 7.261592 6.604526 6.696979 6.752482 6.853128 7.211428 6.961180 4.286393 3.908589 4.295997 3.988775 2.745076 2.412514 3.257572 2.160292 3.401747 1.093103 3.883529 4.303424 2.150856 0.000000 11.084952 9.074394 10.393735 10.644258 10.603928 9.814434 9.713934 9.689852 12.371535 13.147334 12.757032 7.755248 6.285889 7.635008 7.759811 8.391685 6.384046 6.003353 6.431489 7.261567 8.010567 7.000216 5.272290 4.478065 5.894491 5.022810 4.296343 4.793980 4.767813 2.780942 2.394131 2.394047 1.390198 3.386550 1.388563 3.383449 0.000000 9.911931 8.029171 9.438458 9.881711 9.655432 8.532979 8.251262 8.405905 11.147230 12.011135 11.410877 6.861156 5.785094 7.018878 7.017249 7.958076 5.362497 4.850589 5.234592 6.732499 7.676667 6.440206 5.228350 4.540172 6.147845 4.915325 4.698894 5.540044 5.071339 3.426669 2.172885 3.881556 1.091254 2.505216 3.408571 4.974528 2.151133 0.000000 12.372085 10.316014 11.519387 11.590472 11.729050 11.220921 11.273634 11.095022 13.674499 14.361389 14.156017 8.932595 7.239001 8.575937 8.794015 9.129139 7.737869 7.490297 7.900689 8.178236 8.706201 7.980084 5.944198 5.198474 6.203886 5.776249 4.709424 4.736187 5.192532 3.426281 3.882174 2.174553 3.409214 4.974422 1.091176 2.498564 2.150304 4.295659 0.000000 12.083426 10.086712 11.406133 11.720806 11.540800 10.796691 10.596642 10.721319 13.366431 14.152676 13.733590 8.793679 7.433598 8.820618 8.964483 9.602923 7.407921 6.890325 7.470669 8.293202 9.070771 7.907304 6.503271 5.634686 7.132724 6.325757 5.634556 6.108623 6.079136 4.119182 3.613481 3.614521 2.351803 4.500902 2.351300 4.497517 1.338241 2.590680 2.591631 0.000000 1.0139326 0.1103897 0.1057614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 7.24D-02 1.13D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 2.76D-03 1.50D-02. 117 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 6.40D-05 1.62D-03. 117 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 6.48D-07 1.40D-04. 117 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.03D-09 1.15D-05. 117 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 2.92D-11 5.97D-07. 112 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.43D-13 4.66D-08. 34 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 6.79D-16 3.18D-09. 1 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 2.25D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 849 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 173.677 -1.099 215.678 -20.565 -20.936 211.090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 1 1 6 1 1 6 1 1 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 -0.001403459 -0.003479451 0.002941262 -0.003480440 -0.001472769 0.002295989 0.004301429 0.007883830 -0.003722718 -0.006280277 0.002065984 0.006415199 0.006041601 -0.004516377 0.004198355 0.002309612 0.005569912 -0.007786950 0.003793051 -0.007735535 -0.001133558 -0.009002997 -0.001621267 0.000359324 0.000263126 0.000578413 -0.000475012 0.005406488 0.008882132 0.005977941 -0.002480445 -0.001709359 -0.011647505 0.002176747 -0.007790487 0.003841177 -0.000925272 -0.004751346 0.003346573 -0.004801561 0.002286140 0.000797460 -0.005557091 -0.000093870 -0.007264344 -0.000501572 0.007058624 0.005403445 -0.000250036 -0.002036214 0.000176094 0.007581155 -0.004576013 -0.000389593 -0.006146956 0.000166082 -0.006973939 0.000608802 -0.000957027 0.001643592 -0.001320297 0.007154140 0.005060939 0.007237319 -0.004584735 -0.000468570 -0.005706202 0.002092722 -0.009254644 0.003428401 -0.001725463 0.001276320 0.000316767 0.001590426 0.003151488 0.004618653 0.000095712 0.004181653 0.004013240 0.002673501 -0.005076404 -0.002296871 0.001164543 0.003193917 -0.004569312 -0.000019701 -0.000273820 -0.002551945 0.008469202 -0.000501812 -0.000970420 -0.000397117 0.001271946 0.000786551 0.000329157 -0.002576566 -0.000076989 -0.002385853 0.002004929 0.002010665 0.004644426 -0.008064408 0.001915364 -0.003528987 -0.001746193 -0.004649050 0.004122957 0.007193320 0.007553663 -0.017260173 0.003177265 0.005092307 -0.003966817 -0.006608180 -0.000834964 -0.004805802 0.007749956 -0.005648785 0.012586455 -0.001693925 0.017260173 0.004810462 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 7.23D-02 1.11D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 3.16D-03 1.44D-02. 117 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 7.35D-05 1.91D-03. 117 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 6.90D-07 1.28D-04. 117 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.29D-09 8.52D-06. 117 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 3.19D-11 5.95D-07. 112 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.52D-13 4.79D-08. 36 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 7.12D-16 4.14D-09. 4 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 2.30D-16 1.45D-09. 2 vectors produced by pass 9 Test12= 2.22D-14 1.00D-09 XBig12= 3.82D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 856 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 7.22D-02 1.09D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 5.31D-03 2.29D-02. 117 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 9.28D-05 1.99D-03. 117 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 8.94D-07 1.29D-04. 117 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.67D-09 7.93D-06. 117 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 3.49D-11 5.72D-07. 112 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.65D-13 4.93D-08. 36 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 7.23D-16 4.39D-09. 4 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 3.93D-16 1.95D-09. 2 vectors produced by pass 9 Test12= 2.22D-14 1.00D-09 XBig12= 3.71D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 856 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -871.770188925 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT30669.300S 2026-02-26T00:01:55.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 17 20 23 26 27 30 31 32 33 35 37 40 C C C C C C C C C C C O C C C C C C C F -0.163958 -0.024699 0.413783 0.412168 0.028077 -0.316216 -0.312707 0.277792 0.247135 0.253857 0.399392 -0.435091 0.398973 -0.162110 0.011568 0.006424 -0.042195 -0.044838 0.291947 -0.239302 1.00000 -10.36659 -10.35750 -10.35681 -10.35436 -10.35182 -10.35175 -10.33954 -10.33663 -10.33472 -10.31758 -10.31617 -10.31547 -10.31470 -10.31449 -10.31438 -1.31973 -1.15045 -1.07057 -1.02341 -0.96861 -0.88500 -0.87053 -0.85648 -0.83828 -0.82350 -0.80881 -0.79652 -0.79510 -0.75419 -0.72338 -0.69133 -0.65891 -0.65377 -0.65120 -0.64318 -0.61502 -0.60832 -0.59962 -0.59786 -0.58221 -0.57834 -0.57040 -0.56793 -0.56488 -0.54672 -0.54055 -0.52924 -0.52068 -0.51890 -0.51541 -0.50348 -0.49529 -0.47654 -0.46981 -0.46575 -0.45313 -0.44382 -0.44199 -0.43847 -0.43447 -0.43050 -0.42198 -0.40731 -0.36405 -0.36027 -0.34864 -0.32627 -0.07787 0.04398 0.05310 0.05513 0.11853 0.13385 0.14089 0.15025 0.15504 0.16062 0.16171 0.17194 0.17630 0.18195 0.18235 0.18755 0.18863 0.19356 0.19728 0.20246 0.20500 0.20691 0.22013 0.22346 0.23087 0.23938 0.24099 0.24139 0.24515 0.24980 0.26543 0.26872 0.28333 0.29592 0.30166 0.31077 0.32417 0.32644 0.34743 0.35672 0.37350 0.37524 0.38638 0.40011 0.40303 0.41485 0.42611 0.45386 0.47270 0.47866 0.48183 0.48524 0.48955 0.49634 0.51403 0.52597 0.53130 0.53675 0.53941 0.54247 0.54545 0.55187 0.55912 0.56525 0.57977 0.58335 0.60002 0.60307 0.60735 0.61274 0.62018 0.62918 0.63319 0.65116 0.65677 0.66116 0.66584 0.67346 0.68131 0.69052 0.69317 0.69724 0.69918 0.70448 0.70994 0.71386 0.71819 0.72486 0.72770 0.72958 0.73406 0.73640 0.74307 0.74442 0.74771 0.75255 0.75491 0.75801 0.76387 0.76776 0.77327 0.78015 0.78539 0.79230 0.79430 0.80423 0.80852 0.81040 0.81706 0.82933 0.83855 0.84308 0.85252 0.85441 0.89524 0.89939 0.90968 0.91516 0.94546 0.94693 0.96494 0.98363 0.99962 1.01628 1.04826 1.06264 1.07784 1.09652 1.10530 1.14098 1.15384 1.16004 1.18748 1.19362 1.21381 1.21766 1.24817 1.26995 1.27344 1.28021 1.31148 1.31678 1.32571 1.32824 1.33026 1.34074 1.35864 1.36731 1.38271 1.39265 1.42696 1.46127 1.49372 1.50828 1.51645 1.53597 1.55082 1.56007 1.56347 1.57151 1.57998 1.58598 1.59557 1.60297 1.61764 1.62924 1.63713 1.63992 1.64974 1.66336 1.66578 1.68735 1.69464 1.70066 1.70782 1.71736 1.74073 1.74795 1.75317 1.75969 1.77020 1.77583 1.79158 1.79674 1.80562 1.80839 1.81764 1.82231 1.82691 1.82792 1.83501 1.84680 1.86176 1.86557 1.87569 1.88603 1.89536 1.90634 1.91090 1.91554 1.93354 1.94305 1.95274 1.95956 1.96925 1.97742 1.98771 1.99466 2.00653 2.01224 2.02314 2.03433 2.03800 2.05353 2.06030 2.07670 2.08149 2.09435 2.11148 2.11374 2.12348 2.12426 2.13483 2.14318 2.16041 2.16309 2.16943 2.18634 2.19531 2.21174 2.24518 2.24859 2.26008 2.26697 2.28948 2.30700 2.31588 2.33434 2.33709 2.34421 2.35811 2.36479 2.37239 2.38832 2.39252 2.40957 2.41430 2.42561 2.43477 2.43874 2.45029 2.46858 2.47388 2.50206 2.51535 2.54232 2.55053 2.55376 2.56709 2.58254 2.60525 2.61374 2.65002 2.68415 2.70301 2.70942 2.71141 2.72011 2.75361 2.75876 2.79904 2.80797 2.82431 2.82749 2.85641 2.87460 2.89679 2.91781 2.92891 2.93336 2.94833 2.95099 2.95435 2.96376 2.96848 2.98228 3.00096 3.02686 3.04211 3.05734 3.06733 3.11047 3.11669 3.14409 3.16058 3.16164 3.19036 3.20886 3.21772 3.24325 3.26811 3.34351 3.40399 3.44136 3.59427 3.61043 3.65693 3.97757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C H H C H H C H H C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.164206 -0.070969 0.117084 0.139712 0.146991 0.116768 0.146661 0.139941 -0.109930 0.072183 0.072232 -0.304705 -0.318652 0.075767 0.101321 0.100360 0.124517 0.072817 0.069996 0.131452 0.069982 0.074648 0.330984 0.037445 0.031893 -0.424832 0.305400 0.030043 0.063094 -0.166274 -0.023491 -0.030280 -0.093604 0.035620 -0.096218 0.037067 0.286350 0.046567 0.047121 -0.220855 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 17 20 23 26 27 30 31 32 33 35 37 40 C C C C C C C C C C C O C C C C C C C F -0.164206 -0.070969 0.403787 0.403370 0.034485 -0.304705 -0.318652 0.277448 0.267329 0.276082 0.400322 -0.424832 0.398538 -0.166274 0.012129 0.006788 -0.047037 -0.049097 0.286350 -0.220855 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 176.344 -3.847 221.222 -22.399 -22.227 212.264 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4542 2.0108 -2.3406 4.6318 -101.2666 -119.3358 -90.2625 9.1688 -12.3797 -6.7333 2.3551 -15.7142 13.3591 9.1688 -12.3797 -6.7333 147.7039 1140.6051 -190.9298 55.5743 294.2762 -44.6560 30.4898 275.3079 -89.9074 30.0315 -1878.9172 -15398.6326 -2314.1719 -1738.9175 809.3273 -1763.2671 2535.4963 692.8694 1985.9148 -2433.9204 -659.7554 -2373.6712 636.0105 50.8747 -400.9950 0 -871.7701889 5.247E-9 2.967E-6 1.7509481,-11.6831206,9.9321725,6.8167748,-9.2039909,-5.0060719 C01 [X(C18H20F1O1)] 2.1720558 5.9139154 -1.9765005 0.|0.|0.|0.|0.|0. 0.000004374 -0.000000602 0.000002240 0.000002010 -0.000000007 0.000002389 0.000000960 0.000000418 0.000002712 -0.000001402 0.000000546 0.000001018 -0.000000128 0.000001406 0.000005466 0.000005635 -0.000000943 0.000001844 0.000007541 -0.000000949 0.000003967 0.000006852 -0.000001868 -0.000000649 0.000005665 -0.000000985 0.000002006 0.000004161 -0.000000473 0.000002323 0.000008408 -0.000001776 0.000001441 0.000000666 0.000000358 0.000001998 -0.000001644 0.000000449 -0.000000144 -0.000000677 -0.000000374 -0.000002153 0.000001511 -0.000001329 -0.000003799 -0.000002670 -0.000000074 -0.000003114 0.000001894 -0.000000093 0.000001833 0.000002182 0.000000510 0.000004344 0.000004202 -0.000000991 0.000000298 -0.000002969 0.000001427 0.000002734 -0.000005222 0.000001805 0.000001957 -0.000003198 0.000002105 0.000005302 -0.000003436 0.000000458 -0.000001713 -0.000003830 0.000001058 0.000000368 -0.000006012 0.000000848 -0.000002834 -0.000001379 -0.000000684 -0.000004224 -0.000002514 -0.000000717 -0.000005651 -0.000005271 -0.000000250 -0.000006549 -0.000001030 -0.000001666 -0.000007929 -0.000001987 -0.000000261 -0.000003162 0.000000950 -0.000000458 -0.000000885 -0.000004352 0.000000347 -0.000003148 0.000001506 -0.000000040 0.000001360 0.000002773 -0.000000920 -0.000000846 -0.000003802 0.000000723 -0.000000933 -0.000006670 0.000000510 -0.000004879 -0.000000882 0.000000552 0.000001293 0.000003771 -0.000000190 0.000003164 -0.000005640 0.000001214 -0.000000894 -0.000000346 0.000000918 0.000003447 251.19040319999993 AuxInfo=1/0/N:1;2;3;6;9;12;13;14;17;20;23;27;30;31;32;33;35;37;40;26;4;5;7;8;10;11;15;16;18;19;21;22;24;25;28;29;34;36;38;39/rA:40nC0C0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6235,2.0264,-2.3461;1.2548,.412,-1.0745;1.8078,1.7739,-.8548;1.2432,2.392,-.1356;2.8496,1.7253,-.4854;1.1215,.6009,-2.5431;1.7879,-.0875,-3.0962;.1028,.4465,-2.9389;1.8019,3.0687,-3.1425;2.1736,4.0181,-2.7504;1.5801,3.0045,-4.2102;.8646,-.6134,-.2006;-.2296,-1.6205,.9427;-.7078,-.3399,.212;-1.4192,-.4549,-.6148;-.871,.5656,.8102;.4324,-2.0791,-.3879;1.2511,-2.8067,-.3043;-.241,-2.3056,-1.2242;1.087,-.879,1.2995;1.0057,-.0224,1.9819;1.9594,-1.5069,1.5249;-1.0743,-2.4531,1.8565;-.4668,-3.3039,2.2199;-1.3776,-1.8587,2.7398;-2.1964,-2.8884,1.1363;-2.9967,-3.8177,1.8213;-3.2649,-3.4422,2.8265;-3.9302,-3.8942,1.2426;-2.3544,-5.1855,1.9396;-1.571,-5.6866,.8935;-2.5482,-5.9766,3.0751;-.995,-6.952,.972;-1.4025,-5.0693,.0082;-1.9873,-7.2502,3.1679;-3.1458,-5.5958,3.9074;-1.217,-7.7173,2.1112;-.3797,-7.3509,.1639;-2.133,-7.8754,4.0502;-.6679,-8.9349,2.1935; Gaussian 16 GINC-EXP-1-18 TVU3 Template file ES64L-G16RevC.01 RwB97XD def2SVP Freq #N 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 0 251.19040319999993 AuxInfo=1/0/N:1;2;3;6;9;12;13;14;17;20;23;27;30;31;32;33;35;37;40;26;4;5;7;8;10;11;15;16;18;19;21;22;24;25;28;29;34;36;38;39/rA:40nC0C0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6235,2.0264,-2.3461;1.2548,.412,-1.0745;1.8078,1.7739,-.8548;1.2432,2.392,-.1356;2.8496,1.7253,-.4854;1.1215,.6009,-2.5431;1.7879,-.0875,-3.0962;.1028,.4465,-2.9389;1.8019,3.0687,-3.1425;2.1736,4.0181,-2.7504;1.5801,3.0045,-4.2102;.8646,-.6134,-.2006;-.2296,-1.6205,.9427;-.7078,-.3399,.212;-1.4192,-.4549,-.6148;-.871,.5656,.8102;.4324,-2.0791,-.3879;1.2511,-2.8067,-.3043;-.241,-2.3056,-1.2242;1.087,-.879,1.2995;1.0057,-.0224,1.9819;1.9594,-1.5069,1.5249;-1.0743,-2.4531,1.8565;-.4668,-3.3039,2.2199;-1.3776,-1.8587,2.7398;-2.1964,-2.8884,1.1363;-2.9967,-3.8177,1.8213;-3.2649,-3.4422,2.8265;-3.9302,-3.8942,1.2426;-2.3544,-5.1855,1.9396;-1.571,-5.6866,.8935;-2.5482,-5.9766,3.0751;-.995,-6.952,.972;-1.4025,-5.0693,.0082;-1.9873,-7.2502,3.1679;-3.1458,-5.5958,3.9074;-1.217,-7.7173,2.1112;-.3797,-7.3509,.1639;-2.133,-7.8754,4.0502;-.6679,-8.9349,2.1935; Template file Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 13 13 13 13 14 14 17 17 20 20 23 23 23 26 27 27 27 30 30 31 31 32 32 33 33 35 35 37 3 6 9 3 6 12 4 5 7 8 10 11 14 17 20 14 17 20 23 15 16 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5237 1.5241 1.3239 1.4862 1.4866 1.4026 1.1036 1.1064 1.1063 1.1038 1.0924 1.0924 1.6485 1.5395 1.5396 1.55 1.5553 1.5526 1.4973 1.0967 1.0975 1.0985 1.0974 1.0981 1.0983 1.1068 1.1071 1.4025 1.4048 1.1061 1.101 1.5157 1.3997 1.3974 1.3925 1.0923 1.3947 1.0931 1.3902 1.0913 1.3886 1.0912 1.3382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 3 3 6 1 1 1 2 2 4 1 1 1 2 2 7 1 1 10 2 2 2 14 14 17 14 14 14 17 17 20 12 12 12 13 13 15 12 12 12 13 13 18 12 12 12 13 13 21 13 13 13 24 24 25 23 26 26 26 28 28 29 27 27 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 6 9 9 6 12 12 2 4 5 4 5 5 2 7 8 7 8 8 10 11 11 14 17 20 17 20 20 17 20 23 20 23 23 13 15 16 15 16 16 13 18 19 18 19 19 13 21 22 21 22 22 24 25 26 25 26 26 27 28 29 30 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 90.6491 134.6649 134.6743 93.6131 132.9405 133.1111 87.8289 118.8861 116.6072 114.7888 111.0674 106.7843 87.8017 116.6275 118.7637 111.1511 114.7908 106.8303 120.9443 120.9525 118.1031 107.4608 134.2894 133.8695 85.4463 85.5564 89.7028 88.3722 88.5898 124.9685 88.6524 126.7443 127.1397 71.7394 114.3701 114.5276 117.9591 118.0723 113.6402 74.6166 114.3406 117.4861 116.5809 116.8524 112.2424 74.692 117.3979 114.4159 116.9063 116.5994 112.1619 108.5545 110.0504 108.0917 107.5249 111.6677 110.9282 114.2479 110.8969 105.8246 113.1788 107.2043 109.7653 109.7315 120.1301 121.0329 118.8279 120.9785 119.3183 119.7002 121.0131 119.82 119.1667 118.7115 121.5752 119.7132 118.6662 121.5519 119.7791 121.7986 119.0624 119.1383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 6 6 6 9 9 9 3 3 3 9 9 9 3 3 6 6 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 2 2 2 17 17 17 20 20 20 2 2 2 14 14 14 20 20 20 2 2 2 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 14 14 14 20 20 20 23 23 23 14 14 14 17 17 17 23 23 23 14 14 14 17 17 17 20 20 20 13 24 25 23 23 23 26 26 28 28 29 29 27 27 32 32 27 27 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 26 26 26 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 37 2 4 5 2 4 5 2 7 8 2 7 8 10 11 10 11 1 4 5 1 4 5 1 7 8 1 7 8 14 17 20 14 17 20 13 15 16 13 15 16 13 15 16 13 18 19 13 18 19 13 18 19 13 21 22 13 21 22 13 21 22 12 15 16 12 15 16 12 15 16 12 18 19 12 18 19 12 18 19 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 27 27 27 28 29 30 31 32 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 40 -2.4466 -119.7228 110.0942 176.3923 59.116 -71.067 2.446 -110.1786 119.6789 -176.3926 70.9828 -59.1598 0.7704 -179.125 179.1375 -0.7579 2.5132 123.5088 -115.2418 -171.2967 -50.3011 70.9482 -2.5126 115.2665 -123.3569 171.28 -70.9408 50.4358 86.8344 -172.1796 -14.1016 -84.6889 16.2972 174.3751 -179.6618 67.2263 -66.45 45.162 -67.9499 158.3737 -44.8936 -158.0055 68.3182 -154.1578 93.2046 -41.5174 -44.1098 -156.7474 68.5306 41.4562 -71.1814 154.0967 153.9735 41.2314 -93.3482 43.9283 -68.8138 156.6066 -41.5273 -154.2694 71.151 -44.4243 64.0445 -153.0544 44.2673 152.7361 -64.3628 -179.6966 -71.2278 71.6733 47.579 157.4765 -65.8267 -41.0481 68.8493 -154.4538 -178.4491 -68.5517 68.1451 -47.3774 65.9576 -157.39 41.027 154.362 -68.9856 178.1532 -68.5118 68.1407 179.4885 -63.0841 58.198 60.8757 178.3031 -60.4148 -61.0373 56.3902 177.6722 172.5436 53.203 -66.72 51.9881 167.9193 -71.8767 -35.9056 145.2018 -160.388 20.7195 82.045 -96.8475 -178.6835 1.948 0.2333 -179.1352 178.213 -1.9266 -0.6937 179.1667 0.294 -179.7793 179.6601 -0.4132 0.6104 -179.9971 -179.2509 0.1416 -0.3827 179.9375 179.6892 0.0094 -0.0634 179.6162 -179.4669 0.2126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00085 0.00098 0.00211 0.00493 0.00580 0.00670 0.00813 0.01140 0.01273 0.01573 0.01684 0.01784 0.01845 0.01856 0.02115 0.02305 0.02349 0.02395 0.02541 0.02602 0.02793 0.03045 0.03059 0.03083 0.03238 0.03374 0.03572 0.03595 0.03616 0.04070 0.04287 0.04365 0.04416 0.04465 0.04663 0.04681 0.04725 0.04847 0.05064 0.05394 0.05644 0.05827 0.05962 0.06278 0.07211 0.07344 0.08212 0.08445 0.09909 0.10063 0.10247 0.10428 0.10761 0.10833 0.10972 0.11557 0.12295 0.12625 0.13220 0.13819 0.14305 0.14312 0.15119 0.16472 0.17633 0.18782 0.18913 0.19049 0.19826 0.20720 0.20983 0.21588 0.22357 0.22416 0.24276 0.25294 0.26983 0.27154 0.28694 0.30608 0.31006 0.31678 0.32360 0.32620 0.32850 0.33050 0.33398 0.33443 0.33986 0.34029 0.34270 0.34841 0.34937 0.34998 0.35167 0.35356 0.35602 0.36212 0.36559 0.36616 0.36769 0.36779 0.36841 0.39218 0.40433 0.43131 0.43942 0.44287 0.46511 0.49581 0.49847 0.53751 0.67600 Angle between quadratic step and forces= 74.16 degrees. 1 2 0.00003336 0.00000000 0.00000000 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 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 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 2.87946 2.88016 2.50174 2.80857 2.80927 2.65060 2.08555 2.09079 2.09060 2.08581 2.06428 2.06426 3.11514 2.90924 2.90942 2.92908 2.93910 2.93392 2.82950 2.07252 2.07389 2.07588 2.07379 2.07520 2.07546 2.09151 2.09207 2.65039 2.65470 2.09015 2.08052 2.86420 2.64513 2.64074 2.63153 2.06413 2.63567 2.06566 2.62709 2.06217 2.62400 2.06202 2.52891 1.58212 2.35035 2.35051 1.63386 2.32025 2.32323 1.53290 2.07495 2.03518 2.00344 1.93849 1.86374 1.53243 2.03553 2.07282 1.93995 2.00348 1.86454 2.11088 2.11102 2.06129 1.87555 2.34379 2.33646 1.49132 1.49324 1.56561 1.54238 1.54618 2.18111 1.54728 2.21210 2.21901 1.25209 1.99613 1.99888 2.05877 2.06075 1.98340 1.30231 1.99562 2.05052 2.03472 2.03946 1.95900 1.30362 2.04898 1.99693 2.04040 2.03504 1.95759 1.89463 1.92074 1.88656 1.87666 1.94897 1.93606 1.99400 1.93552 1.84699 1.97534 1.87107 1.91577 1.91518 2.09667 2.11242 2.07394 2.11147 2.08250 2.08916 2.11208 2.09125 2.07985 2.07191 2.12189 2.08939 2.07112 2.12148 2.09054 2.12579 2.07803 2.07936 -0.04270 -2.08956 1.92151 3.07863 1.03177 -1.24035 0.04269 -1.92298 2.08879 -3.07863 1.23888 -1.03253 0.01345 -3.12632 3.12654 -0.01323 0.04386 2.15564 -2.01135 -2.98969 -0.87792 1.23828 -0.04385 2.01178 -2.15298 2.98940 -1.23815 0.88027 1.51555 -3.00510 -0.24612 -1.47810 0.28444 3.04342 -3.13569 1.17332 -1.15977 0.78823 -1.18595 2.76414 -0.78354 -2.75772 1.19238 -2.69056 1.62673 -0.72461 -0.76986 -2.73576 1.19609 0.72355 -1.24235 2.68949 2.68734 0.71962 -1.62923 0.76669 -1.20103 2.73330 -0.72479 -2.69251 1.24182 -0.77535 1.11779 -2.67130 0.77261 2.66575 -1.12334 -3.13630 -1.24316 1.25094 0.83041 2.74848 -1.14889 -0.71642 1.20165 -2.69573 -3.11452 -1.19645 1.18936 -0.82689 1.15118 -2.74697 0.71606 2.69412 -1.20403 3.10936 -1.19576 1.18928 3.13266 -1.10102 1.01575 1.06248 3.11198 -1.05444 -1.06530 0.98419 3.10096 3.01145 0.92857 -1.16448 0.90736 2.93075 -1.25448 -0.62667 2.53425 -2.79930 0.36162 1.43196 -1.69031 -3.11862 0.03400 0.00407 -3.12650 3.11040 -0.03363 -0.01211 3.12705 0.00513 -3.13774 3.13566 -0.00721 0.01065 -3.14154 -3.12852 0.00247 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-0.00000 -0.00000 -0.00000 -0.00002 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 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 2.87946 2.88016 2.50174 2.80858 2.80927 2.65059 2.08555 2.09079 2.09060 2.08581 2.06428 2.06426 3.11514 2.90924 2.90942 2.92908 2.93910 2.93392 2.82950 2.07252 2.07389 2.07588 2.07379 2.07520 2.07546 2.09151 2.09207 2.65039 2.65470 2.09015 2.08052 2.86420 2.64513 2.64074 2.63153 2.06413 2.63567 2.06566 2.62709 2.06217 2.62400 2.06202 2.52891 1.58212 2.35035 2.35051 1.63386 2.32025 2.32323 1.53290 2.07496 2.03517 2.00345 1.93849 1.86374 1.53243 2.03552 2.07282 1.93994 2.00349 1.86454 2.11088 2.11102 2.06129 1.87553 2.34380 2.33647 1.49132 1.49324 1.56561 1.54239 1.54618 2.18111 1.54728 2.21210 2.21901 1.25209 1.99613 1.99888 2.05877 2.06075 1.98340 1.30231 1.99562 2.05052 2.03472 2.03946 1.95900 1.30362 2.04898 1.99693 2.04040 2.03504 1.95759 1.89463 1.92074 1.88656 1.87666 1.94897 1.93606 1.99400 1.93552 1.84699 1.97534 1.87107 1.91577 1.91517 2.09667 2.11242 2.07394 2.11147 2.08250 2.08916 2.11208 2.09125 2.07985 2.07191 2.12189 2.08939 2.07112 2.12148 2.09054 2.12579 2.07803 2.07936 -0.04272 -2.08958 1.92148 3.07860 1.03173 -1.24039 0.04271 -1.92295 2.08882 -3.07860 1.23892 -1.03249 0.01345 -3.12631 3.12653 -0.01323 0.04388 2.15566 -2.01132 -2.98967 -0.87789 1.23831 -0.04387 2.01175 -2.15301 2.98937 -1.23819 0.88023 1.51554 -3.00513 -0.24611 -1.47810 0.28443 3.04344 -3.13569 1.17332 -1.15977 0.78823 -1.18595 2.76414 -0.78354 -2.75772 1.19238 -2.69054 1.62675 -0.72459 -0.76986 -2.73576 1.19609 0.72355 -1.24235 2.68949 2.68732 0.71960 -1.62926 0.76669 -1.20103 2.73330 -0.72479 -2.69251 1.24182 -0.77535 1.11779 -2.67130 0.77261 2.66575 -1.12334 -3.13630 -1.24316 1.25094 0.83041 2.74848 -1.14889 -0.71642 1.20165 -2.69573 -3.11453 -1.19645 1.18936 -0.82689 1.15117 -2.74698 0.71605 2.69412 -1.20403 3.10936 -1.19576 1.18928 3.13266 -1.10103 1.01574 1.06247 3.11197 -1.05444 -1.06531 0.98419 3.10096 3.01145 0.92856 -1.16449 0.90736 2.93074 -1.25449 -0.62666 2.53427 -2.79928 0.36164 1.43197 -1.69029 -3.11861 0.03400 0.00407 -3.12650 3.11040 -0.03363 -0.01211 3.12705 0.00513 -3.13774 3.13566 -0.00721 0.01065 -3.14154 -3.12852 0.00247 -0.00668 3.14050 3.13617 0.00016 -0.00111 3.13489 -3.13229 0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000236 0.000033 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.587125e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 13 13 13 13 14 14 17 17 20 20 23 23 23 26 27 27 27 30 30 31 31 32 32 33 33 35 35 37 3 6 9 3 6 12 4 5 7 8 10 11 14 17 20 14 17 20 23 15 16 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5237 1.5241 1.3239 1.4862 1.4866 1.4026 1.1036 1.1064 1.1063 1.1038 1.0924 1.0924 1.6485 1.5395 1.5396 1.55 1.5553 1.5526 1.4973 1.0967 1.0975 1.0985 1.0974 1.0981 1.0983 1.1068 1.1071 1.4025 1.4048 1.1061 1.101 1.5157 1.3997 1.3974 1.3925 1.0923 1.3947 1.0931 1.3902 1.0913 1.3886 1.0912 1.3382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 3 3 6 1 1 1 2 2 4 1 1 1 2 2 7 1 1 10 2 2 2 14 14 17 14 14 14 17 17 20 12 12 12 13 13 15 12 12 12 13 13 18 12 12 12 13 13 21 13 13 13 24 24 25 23 26 26 26 28 28 29 27 27 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 6 9 9 6 12 12 2 4 5 4 5 5 2 7 8 7 8 8 10 11 11 14 17 20 17 20 20 17 20 23 20 23 23 13 15 16 15 16 16 13 18 19 18 19 19 13 21 22 21 22 22 24 25 26 25 26 26 27 28 29 30 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 90.6491 134.6649 134.6743 93.6131 132.9405 133.1111 87.8289 118.8861 116.6072 114.7888 111.0674 106.7843 87.8017 116.6275 118.7637 111.1511 114.7908 106.8303 120.9443 120.9525 118.1031 107.4608 134.2894 133.8695 85.4463 85.5564 89.7028 88.3722 88.5898 124.9685 88.6524 126.7443 127.1397 71.7394 114.3701 114.5276 117.9591 118.0723 113.6402 74.6166 114.3406 117.4861 116.5809 116.8524 112.2424 74.692 117.3979 114.4159 116.9063 116.5994 112.1619 108.5545 110.0504 108.0917 107.5249 111.6677 110.9282 114.2479 110.8969 105.8246 113.1788 107.2043 109.7653 109.7315 120.1301 121.0329 118.8279 120.9785 119.3183 119.7002 121.0131 119.82 119.1667 118.7115 121.5752 119.7132 118.6662 121.5519 119.7791 121.7986 119.0624 119.1383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 6 6 6 9 9 9 3 3 3 9 9 9 3 3 6 6 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 2 2 2 17 17 17 20 20 20 2 2 2 14 14 14 20 20 20 2 2 2 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 14 14 14 20 20 20 23 23 23 14 14 14 17 17 17 23 23 23 14 14 14 17 17 17 20 20 20 13 24 25 23 23 23 26 26 28 28 29 29 27 27 32 32 27 27 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 26 26 26 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 2 4 5 2 4 5 2 7 8 2 7 8 10 11 10 11 1 4 5 1 4 5 1 7 8 1 7 8 14 17 20 14 17 20 13 15 16 13 15 16 13 15 16 13 18 19 13 18 19 13 18 19 13 21 22 13 21 22 13 21 22 12 15 16 12 15 16 12 15 16 12 18 19 12 18 19 12 18 19 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 27 27 27 28 29 30 31 32 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 -2.4466 -119.7228 110.0942 176.3923 59.116 -71.067 2.446 -110.1786 119.6789 -176.3926 70.9828 -59.1598 0.7704 -179.125 179.1375 -0.7579 2.5132 123.5088 -115.2418 -171.2967 -50.3011 70.9482 -2.5126 115.2665 -123.3569 171.28 -70.9408 50.4358 86.8344 -172.1796 -14.1016 -84.6889 16.2972 174.3751 -179.6618 67.2263 -66.45 45.162 -67.9499 158.3737 -44.8936 -158.0055 68.3182 -154.1578 93.2046 -41.5174 -44.1098 -156.7474 68.5306 41.4562 -71.1814 154.0967 153.9735 41.2314 -93.3482 43.9283 -68.8138 156.6066 -41.5273 -154.2694 71.151 -44.4243 64.0445 -153.0544 44.2673 152.7361 -64.3628 -179.6966 -71.2278 71.6733 47.579 157.4765 -65.8267 -41.0481 68.8493 -154.4538 -178.4491 -68.5517 68.1451 -47.3774 65.9576 -157.39 41.027 154.362 -68.9856 178.1532 -68.5118 68.1407 179.4885 -63.0841 58.198 60.8757 178.3031 -60.4148 -61.0373 56.3902 177.6722 172.5436 53.203 -66.72 51.9881 167.9193 -71.8767 -35.9056 145.2018 -160.388 20.7195 82.045 -96.8475 -178.6835 1.948 0.2333 -179.1352 178.213 -1.9266 -0.6937 179.1667 0.294 -179.7793 179.6601 -0.4132 0.6104 -179.9971 -179.2509 0.1416 -0.3827 179.9375 179.6892 0.0094 -0.0634 179.6162 -179.4669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 40 40 40 1.00e+00 60 F 0.000000 2.087846 0.000000 1.523745 1.486233 0.000000 2.272554 2.191418 1.103628 0.000000 2.248561 2.148301 1.106400 1.774069 0.000000 1.524117 1.486602 2.167336 3.003130 2.912834 0.000000 2.249050 2.149590 2.913642 3.899974 3.351095 1.106297 0.000000 2.271614 2.191877 3.002147 3.597824 3.898732 1.103764 1.774624 0.000000 1.323861 3.410895 2.628776 3.132314 3.156351 2.629213 3.156629 3.131271 0.000000 2.105498 4.081292 2.960370 3.216613 3.293039 3.581578 4.138225 4.132873 1.092372 0.000000 2.105573 4.081582 3.581220 4.134078 4.137852 2.960944 3.293138 3.215928 1.092362 1.873694 0.000000 3.485313 1.402636 2.648879 3.029847 3.080717 2.650931 3.084397 3.033478 4.805343 5.446616 5.447730 0.000000 5.248796 3.225477 4.347819 4.408178 4.766054 4.348607 4.767926 4.410200 6.542535 7.155969 7.156664 1.875817 0.000000 4.192615 2.464217 3.454587 3.374996 4.172105 3.438245 4.151645 3.347186 5.400921 6.005835 5.997915 1.648459 1.550003 0.000000 4.290966 2.848378 3.929194 3.927217 4.795061 3.359757 4.071567 2.920724 5.401953 6.121830 5.821543 2.326420 2.280203 1.096731 0.000000 4.279981 2.845135 3.377518 2.949575 4.106825 3.900668 4.770300 3.875327 5.388266 5.819468 6.095875 2.328920 2.282084 1.097457 1.836440 0.000000 4.701926 2.711669 4.117630 4.550994 4.508391 3.507380 3.624745 3.604833 5.996960 6.766756 6.462982 1.539504 1.555304 2.164374 2.473374 3.182505 0.000000 5.259889 3.309558 4.647019 5.201470 4.809081 4.079264 3.934081 4.340843 6.548268 7.308415 7.009606 2.229539 2.270390 3.192011 3.571770 4.137364 1.098507 0.000000 4.847831 3.105689 4.580018 5.045382 5.132850 3.470374 3.541300 3.260747 6.061134 6.938985 6.358476 2.265798 2.272698 2.478845 2.276973 3.574865 1.097402 1.823084 0.000000 4.692495 2.707563 3.492591 3.575400 3.615965 4.117826 4.521076 4.548605 5.985584 6.447016 6.758807 1.539600 1.552564 2.166683 3.181990 2.481908 2.171600 2.513022 3.188732 0.000000 4.828094 3.097159 3.452028 3.220190 3.541484 4.569109 5.138379 5.024859 6.037244 6.331184 6.916182 2.265461 2.271447 2.483785 3.579021 2.289188 3.189667 3.610969 4.128700 1.098149 0.000000 5.251833 3.306926 4.055789 4.297892 3.909104 4.657611 4.837268 5.214281 6.538063 6.989284 7.306729 2.230362 2.267965 3.193699 4.135193 3.580119 2.513551 2.353165 3.610767 1.098288 1.822662 0.000000 6.708687 4.714339 5.790120 5.728469 6.192045 5.788328 6.190135 5.726213 7.984622 8.581937 8.581188 3.372818 1.497308 2.702721 3.196718 3.201450 2.728965 3.193985 3.194822 2.731204 3.201665 3.195142 0.000000 7.323260 5.255989 6.357012 6.396603 6.603830 6.360504 6.609854 6.403403 8.632124 9.235144 9.237557 3.856246 2.126395 3.588232 4.130289 4.138141 3.018171 3.093548 3.592993 3.023522 3.604603 3.098197 1.106780 0.000000 7.068735 5.160908 6.021904 5.762413 6.412208 6.340631 6.871424 6.305035 8.306057 8.791465 8.983385 3.901834 2.145736 3.024129 3.636695 3.139680 3.620346 4.132224 4.147896 3.018006 3.102636 3.568650 1.107077 1.785638 0.000000 7.132576 5.262228 6.460225 6.428944 7.026950 6.059765 6.452381 5.745857 8.353554 9.050005 8.807549 4.041350 2.348039 3.092749 3.097099 3.713938 3.144590 3.737232 3.120099 3.852879 4.379710 4.396601 1.402527 2.082864 2.074113 0.000000 8.536252 6.659737 7.842893 7.769672 8.380085 7.451934 7.809531 7.102829 9.751405 10.441883 10.191626 5.409786 3.640996 4.463695 4.442029 4.975461 4.434203 4.856346 4.376698 5.058167 5.518098 5.476408 2.357730 2.612159 2.702428 1.404805 0.000000 8.975424 7.106409 8.154252 7.945809 8.663680 8.026161 8.477213 7.726813 10.183051 10.785891 10.702786 5.849656 4.010041 4.795737 4.916620 5.085232 5.085293 5.531699 5.181118 5.276415 5.535901 5.721258 2.591853 2.866402 2.465153 2.074920 1.106062 0.000000 8.875582 7.127193 8.333721 8.257160 8.973893 7.749600 8.124789 7.252001 10.028410 10.761274 10.377312 5.986373 4.353645 4.907074 4.645837 5.425528 4.998512 5.515508 4.713656 5.853783 6.316663 6.361318 3.257219 3.646727 3.591788 2.007265 1.100963 1.776472 0.000000 9.284496 7.310471 8.577004 8.641056 8.984500 8.102941 8.276889 7.845790 10.546789 11.278505 10.971598 5.987192 4.268237 5.401453 5.456878 6.045780 4.778393 4.867547 4.771740 5.549648 6.160285 5.684442 3.018449 2.679901 3.558373 2.438619 1.515671 2.157419 2.153166 0.000000 8.954914 7.003673 8.374483 8.616473 8.739558 7.654538 7.651782 7.423198 10.213836 11.021895 10.559973 5.732982 4.282006 5.458700 5.446911 6.291899 4.320879 4.206262 4.205314 5.508459 6.317217 5.507509 3.410204 2.942112 4.254363 2.877564 2.527139 3.412228 2.983348 1.399744 0.000000 10.528065 8.514475 9.720514 9.732284 10.056480 9.396441 9.569098 9.189765 11.806783 12.495028 12.279186 7.151326 5.375761 6.584606 6.736369 7.123473 6.005552 5.991896 6.105977 6.507901 7.019794 6.534502 4.008977 3.493810 4.294176 3.663299 2.536505 2.645454 3.099060 1.397420 2.407983 0.000000 9.923630 7.967349 9.345284 9.672011 9.602140 8.595436 8.450824 8.440286 11.187851 12.010027 11.516047 6.709074 5.386316 6.661889 6.701528 7.520442 5.256672 4.884404 5.194324 6.428349 7.282998 6.219615 4.585688 3.891657 5.404972 4.240722 3.814734 4.572787 4.247207 2.430031 1.392547 2.790489 0.000000 8.065304 6.186980 7.607934 7.917865 8.030657 6.710512 6.680927 6.432405 9.296454 10.147942 9.585321 5.003904 3.760822 4.784554 4.656322 5.716524 3.530665 3.501244 3.241315 5.042225 5.930099 5.127764 3.219966 2.980576 4.215500 2.580568 2.719412 3.749474 3.048516 2.156314 1.092290 3.397232 2.153959 0.000000 11.379626 9.339035 10.583834 10.692099 10.830553 10.193998 10.236882 10.044864 12.675116 13.390772 13.127079 7.970364 6.303516 7.624069 7.797855 8.239651 6.725936 6.502840 6.840179 7.316670 7.912324 7.159652 5.056140 4.333973 5.442715 4.816250 3.822821 4.031046 4.329434 2.430325 2.791174 1.394735 2.427987 3.883436 0.000000 10.952158 8.959811 10.076113 9.970675 10.432630 9.910413 10.184907 9.691958 12.216986 12.847124 12.735544 7.601521 5.752959 6.871995 7.061131 7.261592 6.604526 6.696979 6.752482 6.853128 7.211428 6.961180 4.286393 3.908589 4.295997 3.988775 2.745076 2.412514 3.257572 2.160292 3.401747 1.093103 3.883529 4.303424 2.150856 0.000000 11.084952 9.074394 10.393735 10.644258 10.603928 9.814434 9.713934 9.689852 12.371535 13.147334 12.757032 7.755248 6.285889 7.635008 7.759811 8.391685 6.384046 6.003353 6.431489 7.261567 8.010567 7.000216 5.272290 4.478065 5.894491 5.022810 4.296343 4.793980 4.767813 2.780942 2.394131 2.394047 1.390198 3.386550 1.388563 3.383449 0.000000 9.911931 8.029171 9.438458 9.881711 9.655432 8.532979 8.251262 8.405905 11.147230 12.011135 11.410877 6.861156 5.785094 7.018878 7.017249 7.958076 5.362497 4.850589 5.234592 6.732499 7.676667 6.440206 5.228350 4.540172 6.147845 4.915325 4.698894 5.540044 5.071339 3.426669 2.172885 3.881556 1.091254 2.505216 3.408571 4.974528 2.151133 0.000000 12.372085 10.316014 11.519387 11.590472 11.729050 11.220921 11.273634 11.095022 13.674499 14.361389 14.156017 8.932595 7.239001 8.575937 8.794015 9.129139 7.737869 7.490297 7.900689 8.178236 8.706201 7.980084 5.944198 5.198474 6.203886 5.776249 4.709424 4.736187 5.192532 3.426281 3.882174 2.174553 3.409214 4.974422 1.091176 2.498564 2.150304 4.295659 0.000000 12.083426 10.086712 11.406133 11.720806 11.540800 10.796691 10.596642 10.721319 13.366431 14.152676 13.733590 8.793679 7.433598 8.820618 8.964483 9.602923 7.407921 6.890325 7.470669 8.293202 9.070771 7.907304 6.503271 5.634686 7.132724 6.325757 5.634556 6.108623 6.079136 4.119182 3.613481 3.614521 2.351803 4.500902 2.351300 4.497517 1.338241 2.590680 2.591631 0.000000 1.0139326 0.1103897 0.1057614 1 -871.770188925 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 9.32D+01 3.47D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 6.13D+00 3.32D-01. 120 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.30D-01 4.13D-02. 120 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.21D-03 3.92D-03. 120 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 9.90D-06 2.54D-04. 120 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 5.82D-08 2.00D-05. 116 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.90D-10 1.32D-06. 32 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 1.24D-12 6.67D-08. 3 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 5.31D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 871 with 123 vectors. Isotropic polarizability for W= 0.000000 244.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6319.800S 2026-02-26T00:08:46.000 -10.36659 -10.35750 -10.35681 -10.35436 -10.35182 -10.35175 -10.33954 -10.33663 -10.33472 -10.31758 -10.31617 -10.31547 -10.31470 -10.31449 -10.31438 -1.31973 -1.15045 -1.07057 -1.02341 -0.96861 -0.88500 -0.87053 -0.85648 -0.83828 -0.82350 -0.80881 -0.79652 -0.79510 -0.75419 -0.72338 -0.69133 -0.65891 -0.65377 -0.65120 -0.64318 -0.61502 -0.60832 -0.59962 -0.59786 -0.58221 -0.57834 -0.57040 -0.56793 -0.56488 -0.54672 -0.54055 -0.52924 -0.52068 -0.51890 -0.51541 -0.50348 -0.49529 -0.47654 -0.46981 -0.46575 -0.45313 -0.44382 -0.44199 -0.43847 -0.43447 -0.43050 -0.42198 -0.40731 -0.36405 -0.36027 -0.34864 -0.32627 -0.07787 0.04398 0.05310 0.05513 0.11853 0.13385 0.14089 0.15025 0.15504 0.16062 0.16171 0.17194 0.17630 0.18195 0.18235 0.18755 0.18863 0.19356 0.19728 0.20246 0.20500 0.20691 0.22013 0.22346 0.23087 0.23938 0.24099 0.24139 0.24515 0.24980 0.26543 0.26872 0.28333 0.29592 0.30166 0.31077 0.32417 0.32644 0.34743 0.35672 0.37350 0.37523 0.38638 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1.64974 1.66336 1.66578 1.68735 1.69464 1.70066 1.70782 1.71736 1.74073 1.74795 1.75317 1.75969 1.77020 1.77583 1.79158 1.79674 1.80562 1.80839 1.81764 1.82231 1.82691 1.82792 1.83501 1.84680 1.86176 1.86557 1.87569 1.88603 1.89536 1.90634 1.91090 1.91554 1.93354 1.94305 1.95274 1.95956 1.96925 1.97742 1.98771 1.99466 2.00653 2.01224 2.02314 2.03433 2.03800 2.05353 2.06030 2.07670 2.08149 2.09435 2.11148 2.11374 2.12348 2.12426 2.13483 2.14318 2.16041 2.16309 2.16943 2.18634 2.19531 2.21174 2.24518 2.24859 2.26008 2.26697 2.28948 2.30700 2.31588 2.33434 2.33709 2.34421 2.35811 2.36479 2.37239 2.38832 2.39252 2.40957 2.41430 2.42561 2.43477 2.43874 2.45029 2.46858 2.47388 2.50206 2.51535 2.54232 2.55053 2.55376 2.56709 2.58254 2.60525 2.61374 2.65002 2.68415 2.70301 2.70942 2.71141 2.72011 2.75361 2.75876 2.79904 2.80797 2.82431 2.82749 2.85641 2.87460 2.89679 2.91781 2.92891 2.93336 2.94833 2.95099 2.95435 2.96376 2.96848 2.98228 3.00096 3.02686 3.04211 3.05734 3.06733 3.11047 3.11669 3.14409 3.16058 3.16164 3.19036 3.20886 3.21772 3.24325 3.26811 3.34351 3.40399 3.44136 3.59427 3.61043 3.65693 3.97757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C H H C H H C H H C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.164207 -0.070969 0.117084 0.139712 0.146991 0.116767 0.146661 0.139942 -0.109929 0.072183 0.072232 -0.304705 -0.318652 0.075766 0.101321 0.100360 0.124517 0.072817 0.069996 0.131452 0.069982 0.074648 0.330985 0.037445 0.031893 -0.424833 0.305400 0.030043 0.063095 -0.166274 -0.023491 -0.030280 -0.093604 0.035620 -0.096218 0.037067 0.286350 0.046567 0.047121 -0.220855 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 17 20 23 26 27 30 31 32 33 35 37 40 C C C C C C C C C C C O C C C C C C C F -0.164207 -0.070969 0.403787 0.403370 0.034486 -0.304705 -0.318652 0.277448 0.267329 0.276082 0.400322 -0.424833 0.398538 -0.166274 0.012129 0.006788 -0.047037 -0.049097 0.286350 -0.220855 1.00000 198.836 9.652 279.765 -35.619 -43.718 255.305 176.344 -3.847 221.222 -22.399 -22.227 212.264 -9.8648 -0.0009 -0.0004 0.0005 6.1520 9.0651 13.6710 17.1812 23.8059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7331 16.1564 23.7388 34.2463 60.6062 74.5895 95.7031 106.0188 148.1258 153.7869 222.5941 276.4269 298.8024 326.3883 341.8894 355.9668 368.8785 385.4066 411.2864 429.2840 433.0755 441.1344 453.2927 482.1915 516.8149 543.0877 556.6586 585.7025 627.6384 649.8172 721.3646 740.7126 749.5936 761.9710 777.8329 849.4801 857.4905 867.3725 874.3414 878.6803 906.0667 907.6965 946.0456 954.3524 957.8547 973.8088 981.4596 998.4402 1003.6216 1008.7888 1010.2120 1024.1715 1028.7562 1037.6876 1055.5714 1067.2909 1079.4547 1094.0406 1116.3450 1148.0146 1164.0347 1165.1313 1168.1551 1175.0201 1182.0204 1182.9958 1196.5286 1207.5189 1235.1445 1240.9651 1267.4160 1276.3072 1289.1572 1294.5344 1299.9714 1318.0296 1322.7321 1331.8079 1354.5662 1355.8561 1408.6073 1420.4771 1455.6474 1466.8260 1469.3561 1474.0988 1476.7889 1491.8249 1526.2873 1566.9115 1619.0676 1682.9450 1705.3820 1826.9835 3007.2056 3028.4092 3047.0446 3054.4443 3062.8057 3100.2398 3103.1437 3111.2937 3114.1922 3115.1605 3118.0046 3170.8183 3188.7644 3191.9109 3203.9990 3215.7168 3221.9768 3233.2291 3234.6722 3277.8702 3.9722 5.6967 4.6743 3.6388 3.6005 3.4003 4.0697 2.4101 3.9098 5.0574 6.5288 3.7305 2.4873 2.8598 3.7154 1.9443 2.7968 3.1567 2.7117 3.9197 3.0414 1.8022 2.2315 2.6833 2.9456 1.9195 2.0424 4.2851 4.7548 7.0667 3.3796 3.0907 2.9884 1.1199 4.0183 1.2710 1.7407 2.6805 4.2128 3.0647 1.9113 2.0298 2.0392 1.5025 1.4181 1.4250 1.0267 1.1690 2.0082 1.8218 1.6970 2.1854 2.4242 1.8396 1.5963 1.9951 1.9944 1.4446 1.2355 1.8939 1.4578 1.3144 1.1774 1.4384 1.6467 1.9421 2.3378 2.4846 2.6553 2.5028 2.0671 2.7959 3.9227 1.4462 1.3596 1.3483 1.2225 1.1223 4.0257 1.8640 1.6845 1.1575 1.8574 2.0343 1.1005 1.3335 1.1121 1.1188 1.4086 3.2312 6.9420 7.5697 6.8976 7.7221 1.0578 1.0671 1.0630 1.0675 1.1067 1.0576 1.0584 1.0983 1.1008 1.0752 1.0796 1.0647 1.1152 1.1152 1.0916 1.0903 1.1180 1.0974 1.0965 1.1191 0.0003 0.0009 0.0016 0.0025 0.0078 0.0111 0.0220 0.0160 0.0505 0.0705 0.1906 0.1680 0.1308 0.1795 0.2559 0.1452 0.2242 0.2763 0.2703 0.4256 0.3361 0.2066 0.2701 0.3676 0.4635 0.3336 0.3729 0.8661 1.1036 1.7581 1.0362 0.9991 0.9893 0.3831 1.4324 0.5404 0.7541 1.1882 1.8975 1.3941 0.9245 0.9853 1.0753 0.8063 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