Gaussian 16 GINC-A6 TYSONVU Template file ES64L-G16RevC.01 9-Jun-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=acetonitrile)nosymm def2svp 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:1.6235,2.0264,-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,-1.6204,.9427;-.7078,-.3399,.212;-1.4192,-.4549,-.6148;-.871,.5656,.8102;.4324,-2.0791,-.3878;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,.0083;-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,-8.935,2.1935; g16 Output=MeCN_DualBCP_Product.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=acetonitrile) n 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=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 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=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 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 1.5237 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 134.6742 93.6131 132.9405 133.1112 87.8289 118.8862 116.6071 114.7888 111.0674 106.7843 87.8017 116.6274 118.7637 111.1511 114.7909 106.8303 120.9443 120.9525 118.1031 107.4609 134.2894 133.8696 85.4463 85.5564 89.7028 88.3722 88.5898 124.9685 88.6525 126.7443 127.1397 71.7394 114.3701 114.5276 117.9591 118.0723 113.6402 74.6166 114.3406 117.4861 116.5808 116.8525 112.2424 74.6919 117.3979 114.4159 116.9063 116.5994 112.1619 108.5545 110.0505 108.0917 107.5249 111.6676 110.9282 114.2479 110.8969 105.8246 113.1788 107.2043 109.7653 109.7315 120.1301 121.0329 118.828 120.9785 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 59.1161 -71.0669 2.446 -110.1785 119.6789 -176.3927 70.9828 -59.1598 0.7702 -179.125 179.1375 -0.7578 2.5132 123.5088 -115.2418 -171.2967 -50.3011 70.9483 -2.5126 115.2665 -123.3569 171.28 -70.9409 50.4357 86.8344 -172.1796 -14.1017 -84.6888 16.2972 174.3751 -179.6618 67.2262 -66.4501 45.162 -67.9499 158.3738 -44.8936 -158.0055 68.3182 -154.1578 93.2046 -41.5173 -44.1098 -156.7474 68.5307 41.4562 -71.1814 154.0967 153.9736 41.2314 -93.3481 43.9283 -68.8139 156.6066 -41.5273 -154.2695 71.151 -44.4243 64.0445 -153.0544 44.2673 152.7361 -64.3628 -179.6966 -71.2278 71.6733 47.5791 157.4764 -65.8267 -41.0481 68.8493 -154.4538 -178.4491 -68.5517 68.1451 -47.3774 65.9575 -157.39 41.027 154.3619 -68.9855 178.1533 -68.5118 68.1408 179.4884 -63.084 58.198 60.8757 178.3032 -60.4148 -61.0374 56.3901 177.6722 172.5436 53.2029 -66.72 51.9881 167.9193 -71.8767 -35.9056 145.2019 -160.388 20.7195 82.045 -96.8475 -178.6835 1.948 0.2332 -179.1352 178.213 -1.9267 -0.6936 179.1667 0.294 -179.7793 179.6601 -0.4132 0.6103 -179.9972 -179.2509 0.1416 -0.3827 179.9375 179.6892 0.0094 -0.0634 179.6162 -179.4669 0.2127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00073 0.00107 0.00214 0.00494 0.00590 0.00669 0.00828 0.01142 0.01287 0.01569 0.01686 0.01803 0.01845 0.01857 0.02116 0.02308 0.02349 0.02399 0.02541 0.02601 0.02793 0.03045 0.03061 0.03083 0.03234 0.03371 0.03572 0.03593 0.03614 0.04074 0.04287 0.04364 0.04410 0.04468 0.04664 0.04683 0.04726 0.04847 0.05061 0.05393 0.05647 0.05829 0.05963 0.06289 0.07217 0.07347 0.08207 0.08452 0.09905 0.10065 0.10249 0.10430 0.10770 0.10834 0.10971 0.11557 0.12293 0.12616 0.13220 0.13816 0.14304 0.14311 0.15128 0.16477 0.17634 0.18782 0.18918 0.19049 0.19832 0.20718 0.20983 0.21581 0.22357 0.22412 0.24278 0.25297 0.26983 0.27161 0.28696 0.30607 0.31022 0.31682 0.32362 0.32619 0.32849 0.33060 0.33396 0.33449 0.33987 0.34044 0.34290 0.34841 0.34936 0.34997 0.35167 0.35362 0.35603 0.36210 0.36562 0.36615 0.36770 0.36780 0.36845 0.39252 0.40435 0.43131 0.43959 0.44291 0.46522 0.49581 0.49850 0.53764 0.67597 1 2 0.00002378 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 2.88023 2.50172 2.80896 2.80980 2.64976 2.08542 2.09080 2.09060 2.08572 2.06428 2.06425 3.11782 2.90874 2.90910 2.92899 2.93911 2.93398 2.82961 2.07249 2.07392 2.07585 2.07375 2.07521 2.07543 2.09151 2.09207 2.65023 2.65482 2.09015 2.08050 2.86416 2.64512 2.64072 2.63150 2.06412 2.63564 2.06567 2.62710 2.06217 2.62401 2.06201 2.52874 1.58232 2.35025 2.35041 1.63374 2.31988 2.32363 1.53284 2.07531 2.03449 2.00407 1.93800 1.86393 1.53230 2.03475 2.07311 1.93945 2.00440 1.86471 2.11091 2.11106 2.06121 1.87031 2.34493 2.33711 1.49102 1.49294 1.56597 1.54285 1.54669 2.18012 1.54733 2.21180 2.21958 1.25140 1.99625 1.99893 2.05853 2.06093 1.98367 1.30240 1.99546 2.05077 2.03450 2.03953 1.95900 1.30365 2.04915 1.99678 2.04052 2.03495 1.95755 1.89453 1.92090 1.88610 1.87675 1.94914 1.93620 1.99415 1.93552 1.84690 1.97517 1.87108 1.91591 1.91529 2.09661 2.11247 2.07394 2.11147 2.08245 2.08922 2.11207 2.09126 2.07985 2.07193 2.12194 2.08931 2.07115 2.12152 2.09048 2.12574 2.07804 2.07940 -0.04407 -2.09172 1.91943 3.07680 1.02916 -1.24288 0.04406 -1.92084 2.09123 -3.07681 1.24147 -1.02964 0.01381 -3.12596 3.12628 -0.01350 0.04527 2.15755 -2.00910 -2.98747 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2.09207 2.65023 2.65482 2.09015 2.08050 2.86416 2.64512 2.64072 2.63151 2.06412 2.63564 2.06567 2.62710 2.06217 2.62401 2.06201 2.52874 1.58232 2.35025 2.35041 1.63374 2.31987 2.32363 1.53284 2.07531 2.03449 2.00407 1.93800 1.86393 1.53230 2.03475 2.07311 1.93945 2.00440 1.86471 2.11091 2.11106 2.06121 1.87029 2.34493 2.33712 1.49102 1.49294 1.56597 1.54285 1.54669 2.18011 1.54733 2.21180 2.21958 1.25139 1.99625 1.99893 2.05853 2.06093 1.98367 1.30240 1.99546 2.05077 2.03450 2.03953 1.95900 1.30365 2.04915 1.99678 2.04052 2.03495 1.95755 1.89453 1.92090 1.88610 1.87675 1.94914 1.93620 1.99415 1.93552 1.84690 1.97517 1.87108 1.91591 1.91529 2.09661 2.11247 2.07394 2.11147 2.08245 2.08922 2.11207 2.09126 2.07985 2.07193 2.12194 2.08931 2.07115 2.12152 2.09048 2.12574 2.07804 2.07940 -0.04407 -2.09171 1.91944 3.07680 1.02916 -1.24287 0.04406 -1.92084 2.09123 -3.07681 1.24147 -1.02965 0.01381 -3.12597 3.12628 -0.01350 0.04526 2.15755 -2.00910 -2.98747 -0.87518 1.24135 -0.04525 2.00940 -2.15485 2.98710 -1.24144 0.87750 1.51486 -3.01119 -0.24122 -1.47760 0.27954 3.04950 -3.13543 1.17411 -1.15957 0.78843 -1.18521 2.76429 -0.78374 -2.75739 1.19212 -2.68300 1.63448 -0.71694 -0.76977 -2.73548 1.19628 0.72330 -1.24240 2.68936 2.67971 0.71185 -1.63694 0.76661 -1.20125 2.73315 -0.72454 -2.69240 1.24199 -0.77534 1.11766 -2.67099 0.77265 2.66565 -1.12301 -3.13564 -1.24264 1.25188 0.83126 2.74921 -1.14836 -0.71607 1.20188 -2.69569 -3.11484 -1.19689 1.18873 -0.82774 1.15052 -2.74767 0.71566 2.69392 -1.20427 3.10902 -1.19590 1.18909 3.12994 -1.10361 1.01314 1.06055 3.11018 -1.05625 -1.06770 0.98194 3.09869 3.00759 0.92502 -1.16835 0.90687 2.93021 -1.25503 -0.62656 2.53443 -2.79916 0.36183 1.43193 -1.69026 -3.11860 0.03384 0.00402 -3.12672 3.11039 -0.03356 -0.01205 3.12719 0.00514 -3.13786 3.13584 -0.00716 0.01064 -3.14148 -3.12861 0.00245 -0.00664 3.14052 3.13633 0.00031 -0.00114 3.13488 -3.13239 0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000120 0.000024 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.521615e-11 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 1.5242 1.3239 1.4864 1.4869 1.4022 1.1036 1.1064 1.1063 1.1037 1.0924 1.0924 1.6499 1.5392 1.5394 1.55 1.5553 1.5526 1.4974 1.0967 1.0975 1.0985 1.0974 1.0982 1.0983 1.1068 1.1071 1.4024 1.4049 1.1061 1.101 1.5156 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 90.66 134.6593 134.6685 93.6062 132.9191 133.1341 87.8254 118.9065 116.5678 114.8249 111.0393 106.7951 87.7942 116.5824 118.7805 111.1224 114.8438 106.84 120.9463 120.9547 118.0989 107.161 134.3545 133.9067 85.4294 85.5393 89.7232 88.3986 88.6185 124.9115 88.6554 126.7268 127.1727 71.6997 114.3768 114.5301 117.9452 118.0826 113.6557 74.6218 114.3312 117.5003 116.5682 116.8567 112.2422 74.6939 117.4074 114.4072 116.9132 116.5942 112.1591 108.5484 110.0596 108.0658 107.53 111.6777 110.9361 114.2564 110.8969 105.8198 113.1687 107.2049 109.7733 109.7381 120.127 121.0358 118.8281 120.9782 119.3154 119.7035 121.0128 119.8206 119.1664 118.7131 121.5784 119.7084 118.668 121.5539 119.7754 121.7958 119.0627 119.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.5252 -119.8465 109.9754 176.2877 58.9665 -71.2116 2.5245 -110.056 119.8186 -176.2882 71.1312 -58.9941 0.7915 -179.1045 179.1224 -0.7737 2.5935 123.6187 -115.1129 -171.1692 -50.144 71.1243 -2.5929 115.1296 -123.4644 171.1478 -71.1296 50.2764 86.7956 -172.5267 -13.8222 -84.6594 16.0183 174.7227 -179.647 67.2715 -66.4382 45.1736 -67.9078 158.3824 -44.9052 -157.9866 68.3036 -153.7265 93.6468 -41.08 -44.1049 -156.7316 68.5416 41.4423 -71.1844 154.0887 153.538 40.788 -93.7877 43.9237 -68.8264 156.5979 -41.5134 -154.2635 71.1608 -44.4236 64.0375 -153.0369 44.2695 152.7306 -64.3437 -179.6593 -71.1982 71.7275 47.6272 157.5177 -65.7964 -41.028 68.8625 -154.4516 -178.4671 -68.5766 68.1093 -47.4256 65.9204 -157.4298 41.0046 154.3505 -68.9996 178.134 -68.52 68.1299 179.3329 -63.2318 58.0492 60.7654 178.2007 -60.5183 -61.1739 56.2613 177.5424 172.3228 53.0002 -66.9412 51.9599 167.8891 -71.9078 -35.9 145.2116 -160.381 20.7306 82.0426 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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2.271557 2.484153 3.579370 2.289683 3.189737 3.611026 4.128756 1.098153 0.000000 5.255516 3.308994 4.058602 4.297316 3.915139 4.660848 4.842397 5.215834 6.542253 6.993507 7.311175 2.230093 2.267915 3.194272 4.135629 3.580678 2.513710 2.353336 3.610906 1.098270 1.822621 0.000000 6.703507 4.711997 5.786527 5.722002 6.192611 5.785338 6.191617 5.721031 7.977753 8.574413 8.573999 3.372833 1.497368 2.702030 3.195464 3.201065 2.728816 3.193733 3.194445 2.731672 3.202384 3.195563 0.000000 7.320928 5.255017 6.355880 6.392301 6.607217 6.359143 6.612927 6.398998 8.628788 9.231586 9.233859 3.856156 2.126368 3.587767 4.128669 4.138466 3.017125 3.092318 3.591162 3.024922 3.606798 3.099674 1.106781 0.000000 7.062592 5.158454 6.017534 5.754962 6.412107 6.337388 6.872176 6.300414 8.297744 8.782143 8.974770 3.902207 2.145903 3.024375 3.636850 3.140259 3.620355 4.131603 4.148139 3.017978 3.103026 3.567973 1.107075 1.785695 0.000000 7.123867 5.257848 6.453929 6.420092 7.024781 6.054049 6.452175 5.737419 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10.535616 11.267450 10.959050 5.983292 4.266151 5.397770 5.450775 6.043956 4.772827 4.861802 4.763944 5.549018 6.161450 5.684045 3.018703 2.679414 3.561531 2.438511 1.515647 2.157499 2.153221 0.000000 8.943653 6.994734 8.366241 8.606424 8.736060 7.643229 7.645582 7.406860 10.201121 11.009681 10.545848 5.726121 4.278304 5.451914 5.436930 6.286935 4.312742 4.199084 4.193623 5.506485 6.316792 5.506931 3.410393 2.943500 4.256792 2.877267 2.527074 3.412240 2.983347 1.399738 0.000000 10.520246 8.509231 9.715910 9.725845 10.056857 9.388879 9.565855 9.178021 11.797171 12.485816 12.267979 7.147916 5.374099 6.582373 6.731722 7.123819 5.999527 5.984575 6.097782 6.507849 7.022476 6.533851 4.009343 3.492402 4.298338 3.663280 2.536511 2.645660 3.099132 1.397409 2.407971 0.000000 9.912266 7.957442 9.336981 9.662138 9.598693 8.582898 8.442795 8.422244 11.175533 11.998747 11.502089 6.700687 5.382066 6.654534 6.690605 7.515370 5.246577 4.874566 5.180172 6.425968 7.282817 6.218595 4.585919 3.893118 5.407885 4.240413 3.814664 4.572833 4.247211 2.430010 1.392532 2.790467 0.000000 8.052587 6.176867 7.598167 7.906289 8.025424 6.698041 6.674157 6.414697 9.282231 10.134065 9.569855 4.996306 3.756716 4.776020 4.644315 5.709274 3.522927 3.496314 3.229275 5.039720 5.928249 5.127621 3.220082 2.983035 4.216796 2.580167 2.719272 3.749369 3.048352 2.156275 1.092287 3.397198 2.153980 0.000000 11.371327 9.332499 10.578790 10.685401 10.830675 10.184933 10.231849 10.031015 12.665513 13.382091 13.115686 7.965181 6.300980 7.620580 7.791431 8.239130 6.717879 6.493318 6.829287 7.316020 7.914887 7.158607 5.056508 4.333185 5.447004 4.816138 3.822798 4.031225 4.329490 2.430299 2.791149 1.394719 2.427962 3.883409 0.000000 10.945802 8.956388 10.073026 9.965759 10.434466 9.904748 10.183324 9.682654 12.208553 12.838873 12.725521 7.600011 5.752411 6.871863 7.059056 7.264185 6.600086 6.690711 6.746451 6.854009 7.215218 6.960763 4.286829 3.906334 4.300423 3.988902 2.745122 2.412802 3.257632 2.160290 3.401740 1.093103 3.883508 4.303389 2.150840 0.000000 11.075097 9.065827 10.387050 10.636021 10.602329 9.803204 9.706785 9.673283 12.360747 13.137741 12.744441 7.747918 6.282277 7.629327 7.750722 8.388789 6.374302 5.992757 6.418167 7.259907 8.011853 6.999018 5.272632 4.478508 5.898281 5.022617 4.296331 4.794134 4.767887 2.780954 2.394142 2.394060 1.390202 3.386577 1.388568 3.383457 0.000000 9.899469 8.017778 9.429009 9.870878 9.650663 8.518756 8.241383 8.385786 11.134138 11.999332 11.396109 6.851236 5.780294 7.010083 7.004552 7.951403 5.351437 4.840405 5.218824 6.729484 7.675613 6.439223 5.228619 4.542436 6.150379 4.915024 4.698846 5.540094 5.071334 3.426668 2.172902 3.881531 1.091252 2.505305 3.408521 4.974505 2.151084 0.000000 12.364680 10.310172 11.515317 11.584835 11.730266 11.212487 11.268921 11.081843 13.665867 14.353842 14.145470 8.927892 7.236811 8.573322 8.788501 9.129845 7.729905 7.480381 7.889984 8.177987 8.709613 7.978986 5.944635 5.197313 6.208527 5.776201 4.709430 4.736428 5.192602 3.426265 3.882144 2.174556 3.409170 4.974391 1.091171 2.498574 2.150266 4.295573 0.000000 12.073355 10.077371 11.399242 11.712518 11.539049 10.784516 10.588164 10.703487 13.355794 14.143625 13.721004 8.785288 7.429553 8.814321 8.954521 9.599629 7.397119 6.878516 7.455986 8.291157 9.071977 7.905780 6.503527 5.635225 7.136510 6.325454 5.634454 6.108700 6.079127 4.119105 3.613402 3.614460 2.351734 4.500852 2.351259 4.497459 1.338152 2.590557 2.591569 0.000000 1.0121881 0.1105732 0.1059283 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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= 5.35D-03 2.39D-02. 117 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 9.33D-05 1.99D-03. 117 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 8.97D-07 1.29D-04. 117 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.68D-09 7.92D-06. 117 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 3.50D-11 5.71D-07. 112 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.65D-13 4.94D-08. 37 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 7.22D-16 4.43D-09. 4 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 4.04D-16 1.92D-09. 2 vectors produced by pass 9 Test12= 2.22D-14 1.00D-09 XBig12= 3.48D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 857 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 176.354 -3.842 221.238 -22.408 -22.233 212.277 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 0.000008775 0.000025399 -0.000015705 -0.000022257 -0.000019853 0.000025863 0.000006024 -0.000002143 0.000009417 0.000004466 0.000001369 0.000003121 0.000008153 0.000007233 0.000011313 0.000009581 -0.000002248 -0.000005404 0.000007191 -0.000001251 -0.000008930 -0.000009806 -0.000011040 -0.000005941 0.000000356 -0.000016054 0.000012152 0.000004799 -0.000002166 -0.000003099 0.000010539 0.000003709 0.000007574 0.000049883 0.000003684 -0.000015478 -0.000009530 -0.000011119 0.000005089 -0.000012896 0.000007917 -0.000016693 -0.000005036 -0.000002357 -0.000000149 -0.000016176 0.000006317 0.000003276 -0.000003550 0.000008266 -0.000006738 0.000001512 -0.000004305 0.000005821 0.000004562 -0.000015082 0.000012068 0.000003161 -0.000000584 -0.000001431 -0.000001731 0.000011553 0.000006870 -0.000003977 0.000003977 0.000013285 -0.000057553 -0.000029295 -0.000024883 0.000002392 0.000001015 0.000002625 -0.000001426 0.000007861 0.000003691 0.000057905 0.000049327 0.000001669 -0.000019303 -0.000041488 -0.000003969 -0.000006532 0.000005950 -0.000002586 0.000003861 0.000006352 -0.000009021 0.000004981 0.000002740 -0.000001020 0.000006744 -0.000008631 0.000006772 0.000005949 -0.000005821 -0.000010851 -0.000001861 0.000017881 0.000002173 -0.000006662 0.000000791 -0.000001159 -0.000009881 0.000019466 -0.000001156 -0.000009315 -0.000000780 -0.000005215 0.000024069 -0.000068075 0.000008343 -0.000000237 -0.000007289 0.000007516 -0.000003769 -0.000001090 -0.000007240 -0.000023406 0.000059862 -0.000001972 0.000068075 0.000016541 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 4 -871.769630636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT8717.100S Tue Jun 9 20:09:40 2026 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 -0.164390 -0.071424 0.403500 0.403106 0.035308 -0.304791 -0.318447 0.277375 0.267349 0.275976 0.400416 -0.424736 0.398421 -0.166219 0.011920 0.006727 -0.046990 -0.048892 0.286489 -0.220697 1.00000 -10.36792 -10.35831 -10.35739 -10.35543 -10.35272 -10.35263 -10.34034 -10.33766 -10.33572 -10.31802 -10.31663 -10.31593 -10.31548 -10.31491 -10.31478 -1.32009 -1.15112 -1.07167 -1.02422 -0.96904 -0.88577 -0.87124 -0.85691 -0.83898 -0.82440 -0.80992 -0.79745 -0.79610 -0.75478 -0.72382 -0.69181 -0.65996 -0.65466 -0.65201 -0.64359 -0.61579 -0.60894 -0.60045 -0.59846 -0.58324 -0.57920 -0.57104 -0.56842 -0.56575 -0.54733 -0.54117 -0.52983 -0.52113 -0.51981 -0.51629 -0.50423 -0.49573 -0.47719 -0.47094 -0.46654 -0.45383 -0.44475 -0.44304 -0.43933 -0.43502 -0.43140 -0.42271 -0.40802 -0.36481 -0.36093 -0.34905 -0.32668 -0.07847 0.04356 0.05235 0.05465 0.11744 0.13301 0.13981 0.14948 0.15430 0.15982 0.16051 0.17089 0.17542 0.18130 0.18150 0.18667 0.18771 0.19273 0.19651 0.20182 0.20438 0.20615 0.21915 0.22252 0.23027 0.23880 0.24032 0.24063 0.24460 0.24908 0.26447 0.26782 0.28256 0.29525 0.30064 0.31025 0.32339 0.32575 0.34673 0.35595 0.37299 0.37465 0.38594 0.39939 0.40210 0.41439 0.42571 0.45318 0.47179 0.47813 0.48098 0.48453 0.48857 0.49554 0.51327 0.52532 0.53068 0.53599 0.53852 0.54185 0.54498 0.55129 0.55838 0.56446 0.57911 0.58264 0.59952 0.60247 0.60675 0.61204 0.61968 0.62829 0.63241 0.65021 0.65625 0.66040 0.66501 0.67270 0.68069 0.68945 0.69270 0.69653 0.69849 0.70363 0.70938 0.71304 0.71729 0.72400 0.72701 0.72889 0.73333 0.73570 0.74229 0.74365 0.74706 0.75188 0.75408 0.75698 0.76314 0.76682 0.77264 0.77939 0.78485 0.79162 0.79361 0.80372 0.80796 0.80980 0.81633 0.82858 0.83776 0.84255 0.85179 0.85399 0.89436 0.89888 0.90919 0.91460 0.94462 0.94606 0.96443 0.98290 0.99885 1.01602 1.04790 1.06211 1.07733 1.09682 1.10291 1.13967 1.15298 1.15939 1.18664 1.19286 1.21336 1.21735 1.24774 1.26894 1.27270 1.27925 1.31106 1.31624 1.32424 1.32647 1.32974 1.34037 1.35837 1.36671 1.38222 1.39224 1.42666 1.45969 1.49332 1.50770 1.51570 1.53551 1.54981 1.55917 1.56233 1.57084 1.57923 1.58533 1.59500 1.60182 1.61670 1.62829 1.63613 1.63898 1.64898 1.66276 1.66500 1.68653 1.69383 1.69988 1.70688 1.71673 1.73988 1.74732 1.75265 1.75916 1.76957 1.77510 1.79100 1.79617 1.80505 1.80785 1.81704 1.82182 1.82588 1.82689 1.83412 1.84615 1.86113 1.86497 1.87531 1.88522 1.89476 1.90572 1.91039 1.91497 1.93286 1.94229 1.95181 1.95857 1.96833 1.97680 1.98706 1.99396 2.00588 2.01153 2.02249 2.03365 2.03729 2.05308 2.05973 2.07581 2.08025 2.09334 2.11081 2.11273 2.12257 2.12333 2.13420 2.14231 2.15975 2.16229 2.16894 2.18574 2.19496 2.21117 2.24403 2.24807 2.25956 2.26623 2.28858 2.30601 2.31490 2.33364 2.33636 2.34354 2.35705 2.36377 2.37138 2.38755 2.39177 2.40896 2.41379 2.42510 2.43428 2.43798 2.44948 2.46759 2.47268 2.50084 2.51449 2.54145 2.54982 2.55327 2.56633 2.58161 2.60474 2.61323 2.64913 2.68372 2.70256 2.70866 2.71056 2.71960 2.75308 2.75786 2.79821 2.80712 2.82357 2.82682 2.85548 2.87386 2.89565 2.91714 2.92792 2.93272 2.94750 2.95013 2.95389 2.96287 2.96774 2.98105 3.00000 3.02628 3.04040 3.05681 3.06676 3.10994 3.11539 3.14299 3.16022 3.16104 3.18997 3.20808 3.21737 3.24294 3.26765 3.34274 3.40376 3.44079 3.59381 3.60987 3.65667 3.97733 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 -0.164702 -0.072575 0.117343 0.139174 0.146749 0.117209 0.146408 0.139448 -0.109331 0.072235 0.072297 -0.304577 -0.319068 0.075312 0.101781 0.100680 0.124844 0.072964 0.070192 0.131879 0.070010 0.074826 0.331157 0.037654 0.031962 -0.424778 0.305334 0.029967 0.063184 -0.166183 -0.023468 -0.030153 -0.093435 0.035371 -0.096013 0.036903 0.286471 0.046439 0.047099 -0.220609 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 -0.164702 -0.072575 0.403267 0.403065 0.035200 -0.304577 -0.319068 0.277773 0.268000 0.276716 0.400773 -0.424778 0.398485 -0.166183 0.011903 0.006750 -0.046996 -0.048913 0.286471 -0.220609 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 176.347 -3.907 221.325 -22.435 -22.262 212.231 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4429 1.9595 -2.3136 4.5876 -101.2610 -119.1236 -90.2525 9.1700 -12.3699 -6.8120 2.2847 -15.5779 13.2931 9.1700 -12.3699 -6.8120 147.5614 1138.7011 -190.7254 55.1406 293.9320 -44.5153 30.4761 275.0511 -89.0973 30.1487 -1877.3065 -15367.1874 -2311.0762 -1736.5520 807.5445 -1758.7465 2522.3047 691.8450 1980.9298 -2430.7927 -658.9831 -2368.5827 634.2153 49.8359 -400.5388 0 -871.7696306 7.412E-9 2.772E-6 1.6986336,-11.581764,9.8831304,6.8176825,-9.1966928,-5.064538 C01 [X(C18H20F1O1)] 2.1674475 5.893183 -1.9649193 0.|0.|0.|0.|0.|0. 0.000004026 -0.000000769 0.000001776 0.000001884 -0.000000120 0.000002029 0.000000495 0.000000491 0.000002416 -0.000001289 0.000000561 0.000000565 -0.000000140 0.000001163 0.000004849 0.000005519 -0.000001206 0.000001492 0.000006980 -0.000001128 0.000003562 0.000006377 -0.000001953 -0.000000706 0.000005356 -0.000001217 0.000001483 0.000003869 -0.000000667 0.000001684 0.000007890 -0.000002013 0.000000934 0.000000818 0.000000121 0.000001677 -0.000001575 0.000000415 -0.000000178 -0.000000667 -0.000000270 -0.000002063 0.000001448 -0.000001308 -0.000003704 -0.000002501 -0.000000057 -0.000003113 0.000001876 -0.000000020 0.000001723 0.000002023 0.000000419 0.000004145 0.000003910 -0.000001041 0.000000310 -0.000002821 0.000001412 0.000002421 -0.000004925 0.000001828 0.000001695 -0.000003005 0.000002054 0.000004914 -0.000003320 0.000000519 -0.000001579 -0.000003592 0.000001140 0.000000410 -0.000005650 0.000000953 -0.000002689 -0.000001274 -0.000000578 -0.000003904 -0.000002341 -0.000000582 -0.000005184 -0.000004946 -0.000000070 -0.000006052 -0.000000963 -0.000001520 -0.000007319 -0.000001837 -0.000000153 -0.000002777 0.000000870 -0.000000376 -0.000000567 -0.000004047 0.000000481 -0.000002663 0.000001441 -0.000000041 0.000001640 0.000002622 -0.000000887 -0.000000590 -0.000003551 0.000000909 -0.000000500 -0.000006234 0.000000714 -0.000004338 -0.000000775 0.000000617 0.000001576 0.000003575 -0.000000202 0.000003336 -0.000005253 0.000001387 -0.000000435 -0.000000273 0.000000994 0.000003722 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:1.6176,2.0224,-2.3463;1.2581,.4071,-1.0731;1.8059,1.7716,-.8551;1.2409,2.3881,-.135;2.8488,1.7271,-.4886;1.1231,.594,-2.542;1.7938,-.0908,-3.0943;.1055,.4336,-2.9383;1.7885,3.0655,-3.1433;2.1554,4.0172,-2.7522;1.565,2.9997,-4.2105;.872,-.6179,-.1976;-.2259,-1.6201,.9465;-.7026,-.3418,.2108;-1.4123,-.4598,-.617;-.8666,.5658,.8056;.4389,-2.0835,-.381;1.2568,-2.8115,-.2929;-.2326,-2.3125,-1.2182;1.0903,-.8781,1.3039;1.008,-.0191,1.983;1.9617,-1.5058,1.5337;-1.0738,-2.4494,1.8605;-.4686,-3.3008,2.2262;-1.3773,-1.8528,2.7423;-2.1953,-2.8832,1.1388;-2.9966,-3.8135,1.8217;-3.2651,-3.4397,2.8275;-3.9297,-3.8883,1.2423;-2.3549,-5.1817,1.9376;-1.5711,-5.681,.8909;-2.5496,-5.9751,3.0713;-.9956,-6.9468,.9671;-1.4021,-5.062,.007;-1.9892,-7.2491,3.1618;-3.1476,-5.5958,3.9041;-1.2185,-7.7144,2.1046;-.3801,-7.3443,.1585;-2.1357,-7.8761,4.0427;-.6699,-8.9322,2.1847; Gaussian 16 GINC-A6 TYSONVU 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:1.6176,2.0224,-2.3463;1.2581,.4071,-1.0731;1.8059,1.7716,-.8551;1.2409,2.3881,-.135;2.8489,1.7271,-.4886;1.1231,.594,-2.542;1.7938,-.0908,-3.0943;.1055,.4336,-2.9383;1.7885,3.0655,-3.1433;2.1554,4.0172,-2.7522;1.565,2.9997,-4.2105;.872,-.6179,-.1976;-.2259,-1.6201,.9465;-.7026,-.3418,.2108;-1.4123,-.4598,-.617;-.8666,.5658,.8056;.4389,-2.0835,-.381;1.2568,-2.8115,-.2929;-.2326,-2.3125,-1.2182;1.0903,-.8781,1.3039;1.008,-.0191,1.983;1.9617,-1.5058,1.5337;-1.0738,-2.4494,1.8605;-.4686,-3.3008,2.2262;-1.3773,-1.8528,2.7423;-2.1953,-2.8832,1.1388;-2.9966,-3.8135,1.8217;-3.2651,-3.4397,2.8275;-3.9297,-3.8883,1.2423;-2.3549,-5.1817,1.9376;-1.5711,-5.681,.8909;-2.5496,-5.9751,3.0713;-.9956,-6.9468,.9671;-1.4021,-5.062,.007;-1.9892,-7.2491,3.1618;-3.1476,-5.5958,3.904;-1.2185,-7.7144,2.1046;-.3801,-7.3443,.1585;-2.1357,-7.8761,4.0427;-.6699,-8.9322,2.1847; 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 1.5242 1.3239 1.4864 1.4869 1.4022 1.1036 1.1064 1.1063 1.1037 1.0924 1.0924 1.6499 1.5392 1.5394 1.55 1.5553 1.5526 1.4974 1.0967 1.0975 1.0985 1.0974 1.0982 1.0983 1.1068 1.1071 1.4024 1.4049 1.1061 1.101 1.5156 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 90.66 134.6593 134.6685 93.6062 132.9191 133.1341 87.8254 118.9065 116.5678 114.8249 111.0393 106.7951 87.7942 116.5824 118.7805 111.1224 114.8438 106.84 120.9463 120.9547 118.0989 107.161 134.3545 133.9067 85.4294 85.5393 89.7232 88.3986 88.6185 124.9115 88.6554 126.7268 127.1727 71.6997 114.3768 114.5301 117.9452 118.0826 113.6557 74.6218 114.3312 117.5003 116.5682 116.8567 112.2422 74.6939 117.4074 114.4072 116.9132 116.5942 112.1591 108.5484 110.0596 108.0658 107.53 111.6777 110.9361 114.2564 110.8969 105.8198 113.1687 107.2049 109.7733 109.7381 120.127 121.0358 118.8281 120.9782 119.3154 119.7035 121.0128 119.8206 119.1664 118.7131 121.5784 119.7084 118.668 121.5539 119.7754 121.7958 119.0627 119.1408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2.5252 -119.8465 109.9754 176.2877 58.9665 -71.2116 2.5245 -110.056 119.8186 -176.2882 71.1312 -58.9941 0.7915 -179.1045 179.1224 -0.7737 2.5935 123.6187 -115.1129 -171.1692 -50.144 71.1243 -2.5929 115.1296 -123.4644 171.1478 -71.1296 50.2764 86.7956 -172.5267 -13.8222 -84.6594 16.0183 174.7227 -179.647 67.2715 -66.4382 45.1736 -67.9078 158.3824 -44.9052 -157.9866 68.3036 -153.7265 93.6468 -41.08 -44.1049 -156.7316 68.5416 41.4423 -71.1844 154.0887 153.538 40.788 -93.7877 43.9237 -68.8264 156.5979 -41.5134 -154.2635 71.1608 -44.4236 64.0375 -153.0369 44.2695 152.7306 -64.3437 -179.6593 -71.1982 71.7275 47.6272 157.5177 -65.7964 -41.028 68.8625 -154.4516 -178.4671 -68.5766 68.1093 -47.4256 65.9204 -157.4298 41.0046 154.3505 -68.9996 178.134 -68.52 68.1299 179.3329 -63.2318 58.0492 60.7654 178.2007 -60.5183 -61.1739 56.2613 177.5424 172.3228 53.0002 -66.9412 51.9599 167.8891 -71.9078 -35.9 145.2116 -160.381 20.7306 82.0426 -96.8458 -178.6825 1.9391 0.2303 -179.1481 178.2121 -1.9228 -0.6905 179.1746 0.2943 -179.7861 179.6704 -0.4101 0.6096 -179.9938 -179.2564 0.1402 -0.3805 179.9387 179.6985 0.0176 -0.0654 179.6152 -179.4729 0.2077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00078 0.00097 0.00217 0.00495 0.00589 0.00675 0.00828 0.01146 0.01285 0.01569 0.01689 0.01806 0.01845 0.01856 0.02115 0.02306 0.02348 0.02399 0.02540 0.02601 0.02794 0.03045 0.03059 0.03076 0.03239 0.03378 0.03573 0.03603 0.03618 0.04072 0.04291 0.04367 0.04417 0.04474 0.04663 0.04682 0.04726 0.04847 0.05072 0.05399 0.05646 0.05840 0.05962 0.06303 0.07218 0.07346 0.08209 0.08442 0.09901 0.10064 0.10245 0.10430 0.10761 0.10833 0.10967 0.11561 0.12295 0.12629 0.13214 0.13813 0.14304 0.14309 0.15112 0.16444 0.17639 0.18775 0.18915 0.19047 0.19828 0.20717 0.20985 0.21566 0.22348 0.22401 0.24272 0.25286 0.26974 0.27157 0.28687 0.30608 0.30999 0.31682 0.32360 0.32622 0.32847 0.33054 0.33392 0.33441 0.33989 0.34036 0.34286 0.34848 0.34941 0.35005 0.35177 0.35367 0.35612 0.36211 0.36559 0.36613 0.36768 0.36779 0.36843 0.39227 0.40446 0.43134 0.43938 0.44412 0.46523 0.49582 0.49853 0.53757 0.67615 Angle between quadratic step and forces= 66.84 degrees. 1 2 0.00002350 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 2.88023 2.50172 2.80896 2.80980 2.64976 2.08542 2.09080 2.09060 2.08572 2.06428 2.06425 3.11782 2.90874 2.90910 2.92899 2.93911 2.93398 2.82961 2.07249 2.07392 2.07585 2.07375 2.07521 2.07543 2.09151 2.09207 2.65023 2.65482 2.09015 2.08050 2.86416 2.64512 2.64072 2.63150 2.06412 2.63564 2.06567 2.62710 2.06217 2.62401 2.06201 2.52874 1.58232 2.35025 2.35041 1.63374 2.31988 2.32363 1.53284 2.07531 2.03449 2.00407 1.93800 1.86393 1.53230 2.03475 2.07311 1.93945 2.00440 1.86471 2.11091 2.11106 2.06121 1.87031 2.34493 2.33711 1.49102 1.49294 1.56597 1.54285 1.54669 2.18012 1.54733 2.21180 2.21958 1.25140 1.99625 1.99893 2.05853 2.06093 1.98367 1.30240 1.99546 2.05077 2.03450 2.03953 1.95900 1.30365 2.04915 1.99678 2.04052 2.03495 1.95755 1.89453 1.92090 1.88610 1.87675 1.94914 1.93620 1.99415 1.93552 1.84690 1.97517 1.87108 1.91591 1.91529 2.09661 2.11247 2.07394 2.11147 2.08245 2.08922 2.11207 2.09126 2.07985 2.07193 2.12194 2.08931 2.07115 2.12152 2.09048 2.12574 2.07804 2.07940 -0.04407 -2.09172 1.91943 3.07680 1.02916 -1.24288 0.04406 -1.92084 2.09123 -3.07681 1.24147 -1.02964 0.01381 -3.12596 3.12628 -0.01350 0.04527 2.15755 -2.00910 -2.98747 -0.87518 1.24135 -0.04525 2.00939 -2.15486 2.98709 -1.24145 0.87749 1.51487 -3.01116 -0.24124 -1.47759 0.27957 3.04949 -3.13543 1.17411 -1.15957 0.78843 -1.18522 2.76429 -0.78374 -2.75739 1.19212 -2.68303 1.63445 -0.71698 -0.76978 -2.73548 1.19628 0.72330 -1.24240 2.68936 2.67974 0.71188 -1.63690 0.76661 -1.20125 2.73315 -0.72455 -2.69241 1.24199 -0.77534 1.11766 -2.67100 0.77265 2.66565 -1.12301 -3.13565 -1.24264 1.25188 0.83125 2.74920 -1.14836 -0.71607 1.20188 -2.69569 -3.11484 -1.19689 1.18873 -0.82773 1.15053 -2.74767 0.71566 2.69393 -1.20427 3.10903 -1.19590 1.18909 3.12995 -1.10360 1.01315 1.06056 3.11019 -1.05624 -1.06769 0.98195 3.09870 3.00760 0.92503 -1.16835 0.90687 2.93022 -1.25503 -0.62657 2.53442 -2.79918 0.36182 1.43191 -1.69028 -3.11860 0.03384 0.00402 -3.12672 3.11039 -0.03356 -0.01205 3.12719 0.00514 -3.13786 3.13584 -0.00716 0.01064 -3.14148 -3.12861 0.00245 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0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.87946 2.88023 2.50173 2.80896 2.80980 2.64976 2.08542 2.09080 2.09060 2.08572 2.06428 2.06425 3.11784 2.90874 2.90910 2.92899 2.93911 2.93398 2.82962 2.07249 2.07392 2.07585 2.07375 2.07521 2.07543 2.09151 2.09207 2.65023 2.65482 2.09015 2.08050 2.86416 2.64512 2.64072 2.63150 2.06412 2.63564 2.06567 2.62710 2.06217 2.62401 2.06201 2.52874 1.58232 2.35025 2.35041 1.63374 2.31987 2.32363 1.53284 2.07531 2.03449 2.00407 1.93800 1.86393 1.53230 2.03475 2.07311 1.93945 2.00440 1.86471 2.11091 2.11106 2.06121 1.87028 2.34493 2.33712 1.49102 1.49294 1.56597 1.54285 1.54669 2.18011 1.54733 2.21180 2.21958 1.25139 1.99625 1.99893 2.05853 2.06093 1.98367 1.30240 1.99546 2.05077 2.03450 2.03953 1.95900 1.30365 2.04915 1.99678 2.04052 2.03495 1.95755 1.89453 1.92090 1.88610 1.87675 1.94914 1.93620 1.99415 1.93552 1.84690 1.97517 1.87108 1.91591 1.91529 2.09661 2.11247 2.07394 2.11147 2.08245 2.08922 2.11207 2.09126 2.07985 2.07193 2.12194 2.08931 2.07115 2.12152 2.09048 2.12574 2.07804 2.07940 -0.04407 -2.09171 1.91944 3.07681 1.02917 -1.24287 0.04406 -1.92085 2.09122 -3.07682 1.24146 -1.02965 0.01381 -3.12597 3.12628 -0.01350 0.04526 2.15754 -2.00911 -2.98748 -0.87519 1.24134 -0.04525 2.00940 -2.15485 2.98710 -1.24143 0.87750 1.51486 -3.01120 -0.24122 -1.47760 0.27953 3.04951 -3.13543 1.17411 -1.15957 0.78843 -1.18521 2.76429 -0.78375 -2.75739 1.19212 -2.68299 1.63449 -0.71694 -0.76977 -2.73548 1.19628 0.72330 -1.24240 2.68936 2.67970 0.71184 -1.63695 0.76661 -1.20125 2.73315 -0.72454 -2.69240 1.24199 -0.77534 1.11766 -2.67099 0.77265 2.66565 -1.12301 -3.13564 -1.24264 1.25188 0.83126 2.74921 -1.14836 -0.71607 1.20188 -2.69569 -3.11484 -1.19689 1.18873 -0.82774 1.15052 -2.74767 0.71566 2.69392 -1.20427 3.10902 -1.19590 1.18909 3.12994 -1.10361 1.01314 1.06055 3.11018 -1.05625 -1.06770 0.98194 3.09869 3.00759 0.92502 -1.16835 0.90687 2.93021 -1.25503 -0.62656 2.53443 -2.79917 0.36183 1.43192 -1.69027 -3.11860 0.03384 0.00402 -3.12672 3.11039 -0.03356 -0.01205 3.12719 0.00514 -3.13786 3.13584 -0.00716 0.01064 -3.14148 -3.12861 0.00245 -0.00664 3.14052 3.13633 0.00031 -0.00114 3.13488 -3.13239 0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000112 0.000024 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.045134e-11 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 1.5242 1.3239 1.4864 1.4869 1.4022 1.1036 1.1064 1.1063 1.1037 1.0924 1.0924 1.6499 1.5392 1.5394 1.55 1.5553 1.5526 1.4974 1.0967 1.0975 1.0985 1.0974 1.0982 1.0983 1.1068 1.1071 1.4024 1.4049 1.1061 1.101 1.5156 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 90.66 134.6593 134.6685 93.6062 132.9191 133.1341 87.8254 118.9065 116.5678 114.8249 111.0393 106.7951 87.7942 116.5824 118.7805 111.1224 114.8438 106.84 120.9463 120.9547 118.0989 107.161 134.3545 133.9067 85.4294 85.5393 89.7232 88.3986 88.6185 124.9115 88.6554 126.7268 127.1727 71.6997 114.3768 114.5301 117.9452 118.0826 113.6557 74.6218 114.3312 117.5003 116.5682 116.8567 112.2422 74.6939 117.4074 114.4072 116.9132 116.5942 112.1591 108.5484 110.0596 108.0658 107.53 111.6777 110.9361 114.2564 110.8969 105.8198 113.1687 107.2049 109.7733 109.7381 120.127 121.0358 118.8281 120.9782 119.3154 119.7035 121.0128 119.8206 119.1664 118.7131 121.5784 119.7084 118.668 121.5539 119.7754 121.7958 119.0627 119.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.5252 -119.8465 109.9754 176.2877 58.9665 -71.2116 2.5245 -110.056 119.8186 -176.2882 71.1312 -58.9941 0.7915 -179.1045 179.1224 -0.7737 2.5935 123.6187 -115.1129 -171.1692 -50.144 71.1243 -2.5929 115.1296 -123.4644 171.1478 -71.1296 50.2764 86.7956 -172.5267 -13.8222 -84.6594 16.0183 174.7227 -179.647 67.2715 -66.4382 45.1736 -67.9078 158.3824 -44.9052 -157.9866 68.3036 -153.7265 93.6468 -41.08 -44.1049 -156.7316 68.5416 41.4423 -71.1844 154.0887 153.538 40.788 -93.7877 43.9237 -68.8264 156.5979 -41.5134 -154.2635 71.1608 -44.4236 64.0375 -153.0369 44.2695 152.7306 -64.3437 -179.6593 -71.1982 71.7275 47.6272 157.5177 -65.7964 -41.028 68.8625 -154.4516 -178.4671 -68.5766 68.1093 -47.4256 65.9204 -157.4298 41.0046 154.3505 -68.9996 178.134 -68.52 68.1299 179.3329 -63.2318 58.0492 60.7654 178.2007 -60.5183 -61.1739 56.2613 177.5424 172.3228 53.0002 -66.9412 51.9599 167.8891 -71.9078 -35.9 145.2116 -160.381 20.7306 82.0426 -96.8458 -178.6825 1.9391 0.2303 -179.1481 178.2121 -1.9228 -0.6905 179.1746 0.2943 -179.7861 179.6704 -0.4101 0.6096 -179.9938 -179.2564 0.1402 -0.3805 179.9387 179.6985 0.0176 -0.0654 179.6152 -179.4729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.087920 0.000000 1.523746 1.486435 0.000000 2.272727 2.191969 1.103555 0.000000 2.248105 2.148133 1.106405 1.774140 0.000000 1.524152 1.486883 2.167566 3.004339 2.911756 0.000000 2.248554 2.149478 2.912488 3.899748 3.347737 1.106297 0.000000 2.271797 2.192717 3.003476 3.601020 3.898669 1.103715 1.774696 0.000000 1.323856 3.410915 2.628719 3.131841 3.156427 2.629185 3.156667 3.130718 0.000000 2.105512 4.081317 2.960300 3.215516 3.293764 3.581592 4.137992 4.132637 1.092371 0.000000 2.105585 4.081626 3.581198 4.133867 4.137684 2.960895 3.293869 3.214643 1.092355 1.873646 0.000000 3.484790 1.402193 2.648445 3.029206 3.080860 2.651017 3.085232 3.033851 4.804645 5.445802 5.447130 0.000000 5.244818 3.223384 4.344811 4.403033 4.766232 4.346408 4.769272 4.406661 6.537488 7.150457 7.151565 1.875775 0.000000 4.184658 2.460376 3.448946 3.368889 4.169214 3.433155 4.149533 3.342280 5.391236 5.995686 5.988012 1.649880 1.549955 0.000000 4.281532 2.844336 3.923281 3.921986 4.791231 3.353199 4.068424 2.913766 5.390231 6.109845 5.809121 2.327775 2.279987 1.096714 0.000000 4.269348 2.840598 3.369620 2.940649 4.102262 3.894331 4.766349 3.870251 5.375134 5.805389 6.082640 2.330246 2.282171 1.097471 1.836600 0.000000 4.702115 2.711666 4.117696 4.549642 4.509997 3.508139 3.628877 3.603674 5.997005 6.766613 6.463192 1.539240 1.555312 2.164860 2.473682 3.182942 0.000000 5.264309 3.311811 4.650021 5.202062 4.813713 4.083363 3.941914 4.342120 6.553385 7.313433 7.015233 2.229178 2.270238 3.192509 3.572066 4.137833 1.098493 0.000000 4.846342 3.104747 4.579001 5.043840 5.132832 3.469611 3.544332 3.257914 6.059202 6.936891 6.356537 2.265708 2.272740 2.479168 2.277193 3.575185 1.097382 1.823054 0.000000 4.691967 2.707376 3.492064 3.572321 3.618383 4.118121 4.523168 4.548206 5.984744 6.445913 6.758105 1.539431 1.552593 2.167227 3.182398 2.482484 2.171685 2.513076 3.188803 0.000000 4.825133 3.095788 3.449395 3.214807 3.542166 4.567787 5.138287 5.023775 6.033492 6.326911 6.912570 2.265423 2.271557 2.484153 3.579370 2.289683 3.189737 3.611026 4.128756 1.098153 0.000000 5.255516 3.308994 4.058602 4.297316 3.915139 4.660848 4.842397 5.215834 6.542253 6.993507 7.311175 2.230093 2.267915 3.194272 4.135629 3.580678 2.513710 2.353336 3.610906 1.098270 1.822621 0.000000 6.703507 4.711997 5.786527 5.722002 6.192611 5.785338 6.191617 5.721031 7.977753 8.574413 8.573999 3.372833 1.497368 2.702030 3.195464 3.201065 2.728816 3.193733 3.194445 2.731672 3.202384 3.195563 0.000000 7.320928 5.255017 6.355880 6.392301 6.607217 6.359143 6.612927 6.398998 8.628788 9.231586 9.233859 3.856156 2.126368 3.587767 4.128669 4.138466 3.017125 3.092318 3.591162 3.024922 3.606798 3.099674 1.106781 0.000000 7.062592 5.158454 6.017534 5.754962 6.412107 6.337388 6.872176 6.300414 8.297744 8.782143 8.974770 3.902207 2.145903 3.024375 3.636850 3.140259 3.620355 4.131603 4.148139 3.017978 3.103026 3.567973 1.107075 1.785695 0.000000 7.123867 5.257848 6.453929 6.420092 7.024781 6.054049 6.452175 5.737419 8.342367 9.037944 8.795759 4.040561 2.347634 3.090020 3.093434 3.711071 3.144640 3.737954 3.119861 3.852687 4.379195 4.397095 1.402440 2.082910 2.074133 0.000000 8.527597 6.655465 7.837236 7.761752 8.378818 7.445758 7.808553 7.093512 9.740053 10.429877 10.179195 5.408785 3.640586 4.462028 4.438998 4.974623 4.432534 4.854564 4.374169 5.058371 5.519064 5.476603 2.357823 2.611000 2.704385 1.404870 0.000000 8.968976 7.104308 8.150702 7.940007 8.664433 8.022331 8.477920 7.720562 10.173814 10.775855 10.692512 5.850531 4.010725 4.796889 4.917046 5.087664 5.084601 5.529809 5.180131 5.277534 5.538307 5.721310 2.591812 2.863770 2.467610 2.074974 1.106060 0.000000 8.864942 7.122158 8.326543 8.247799 8.970966 7.742290 8.123202 7.241502 10.014358 10.746237 10.362003 5.985424 4.353287 4.904696 4.642161 5.423297 4.997756 5.515120 4.712310 5.853715 6.316714 6.361658 3.257154 3.645955 3.592793 2.007249 1.100952 1.776469 0.000000 9.275268 7.304254 8.570855 8.632919 8.983124 8.094534 8.273393 7.833188 10.535616 11.267450 10.959050 5.983292 4.266151 5.397770 5.450775 6.043956 4.772827 4.861802 4.763944 5.549018 6.161450 5.684045 3.018703 2.679414 3.561531 2.438511 1.515647 2.157499 2.153221 0.000000 8.943653 6.994734 8.366241 8.606424 8.736060 7.643229 7.645582 7.406860 10.201121 11.009681 10.545848 5.726121 4.278304 5.451914 5.436930 6.286935 4.312742 4.199084 4.193623 5.506485 6.316792 5.506931 3.410393 2.943500 4.256792 2.877267 2.527074 3.412240 2.983347 1.399738 0.000000 10.520246 8.509231 9.715910 9.725845 10.056857 9.388879 9.565855 9.178021 11.797171 12.485816 12.267979 7.147916 5.374099 6.582373 6.731722 7.123819 5.999527 5.984575 6.097782 6.507849 7.022476 6.533851 4.009343 3.492402 4.298338 3.663280 2.536511 2.645660 3.099132 1.397409 2.407971 0.000000 9.912266 7.957442 9.336981 9.662138 9.598693 8.582898 8.442795 8.422244 11.175533 11.998747 11.502089 6.700687 5.382066 6.654534 6.690605 7.515370 5.246577 4.874566 5.180172 6.425968 7.282817 6.218595 4.585919 3.893118 5.407885 4.240413 3.814664 4.572833 4.247211 2.430010 1.392532 2.790467 0.000000 8.052587 6.176867 7.598167 7.906289 8.025424 6.698041 6.674157 6.414697 9.282231 10.134065 9.569855 4.996306 3.756716 4.776020 4.644315 5.709274 3.522927 3.496314 3.229275 5.039720 5.928249 5.127621 3.220082 2.983035 4.216796 2.580167 2.719272 3.749369 3.048352 2.156275 1.092287 3.397198 2.153980 0.000000 11.371327 9.332499 10.578790 10.685401 10.830675 10.184933 10.231849 10.031015 12.665513 13.382091 13.115686 7.965181 6.300980 7.620580 7.791431 8.239130 6.717879 6.493318 6.829287 7.316020 7.914887 7.158607 5.056508 4.333185 5.447004 4.816138 3.822798 4.031225 4.329490 2.430299 2.791149 1.394719 2.427962 3.883409 0.000000 10.945802 8.956388 10.073026 9.965759 10.434466 9.904748 10.183324 9.682654 12.208553 12.838873 12.725521 7.600011 5.752411 6.871863 7.059056 7.264185 6.600086 6.690711 6.746451 6.854009 7.215218 6.960763 4.286829 3.906334 4.300423 3.988902 2.745122 2.412802 3.257632 2.160290 3.401740 1.093103 3.883508 4.303389 2.150840 0.000000 11.075097 9.065827 10.387050 10.636021 10.602329 9.803204 9.706785 9.673283 12.360747 13.137741 12.744441 7.747918 6.282277 7.629327 7.750722 8.388789 6.374302 5.992757 6.418167 7.259907 8.011853 6.999018 5.272632 4.478508 5.898281 5.022617 4.296331 4.794134 4.767887 2.780954 2.394142 2.394060 1.390202 3.386577 1.388568 3.383457 0.000000 9.899469 8.017778 9.429009 9.870878 9.650663 8.518756 8.241383 8.385786 11.134138 11.999332 11.396109 6.851236 5.780294 7.010083 7.004552 7.951403 5.351437 4.840405 5.218824 6.729484 7.675613 6.439223 5.228619 4.542436 6.150379 4.915024 4.698846 5.540094 5.071334 3.426668 2.172902 3.881531 1.091252 2.505305 3.408521 4.974505 2.151084 0.000000 12.364680 10.310172 11.515317 11.584835 11.730266 11.212487 11.268921 11.081843 13.665867 14.353842 14.145470 8.927892 7.236811 8.573322 8.788501 9.129845 7.729905 7.480381 7.889984 8.177987 8.709613 7.978986 5.944635 5.197313 6.208527 5.776201 4.709430 4.736428 5.192602 3.426265 3.882144 2.174556 3.409170 4.974391 1.091171 2.498574 2.150266 4.295573 0.000000 12.073355 10.077371 11.399242 11.712518 11.539049 10.784516 10.588164 10.703487 13.355794 14.143625 13.721004 8.785288 7.429553 8.814321 8.954521 9.599629 7.397119 6.878516 7.455986 8.291157 9.071977 7.905780 6.503527 5.635225 7.136510 6.325454 5.634454 6.108700 6.079127 4.119105 3.613402 3.614460 2.351734 4.500852 2.351259 4.497459 1.338152 2.590557 2.591569 0.000000 1.0121881 0.1105732 0.1059283 1 -871.769630636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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= 9.33D+01 3.56D+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= 6.14D+00 3.40D-01. 120 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.30D-01 4.21D-02. 120 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.21D-03 3.99D-03. 120 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 9.89D-06 2.59D-04. 120 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 5.81D-08 2.01D-05. 116 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.89D-10 1.37D-06. 32 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 1.24D-12 6.58D-08. 3 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 5.32D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 871 with 123 vectors. Isotropic polarizability for W= 0.000000 243.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6635.300S Tue Jun 9 20:16:40 2026 -10.36792 -10.35831 -10.35739 -10.35543 -10.35272 -10.35263 -10.34034 -10.33766 -10.33572 -10.31802 -10.31663 -10.31593 -10.31548 -10.31491 -10.31478 -1.32009 -1.15112 -1.07167 -1.02422 -0.96904 -0.88577 -0.87124 -0.85691 -0.83898 -0.82440 -0.80992 -0.79745 -0.79610 -0.75478 -0.72382 -0.69181 -0.65996 -0.65466 -0.65201 -0.64359 -0.61579 -0.60894 -0.60045 -0.59846 -0.58324 -0.57920 -0.57104 -0.56842 -0.56575 -0.54733 -0.54117 -0.52983 -0.52113 -0.51981 -0.51629 -0.50423 -0.49573 -0.47719 -0.47094 -0.46654 -0.45383 -0.44475 -0.44304 -0.43933 -0.43502 -0.43140 -0.42271 -0.40802 -0.36481 -0.36093 -0.34905 -0.32668 -0.07847 0.04356 0.05235 0.05465 0.11744 0.13301 0.13981 0.14948 0.15430 0.15982 0.16051 0.17089 0.17542 0.18130 0.18150 0.18667 0.18771 0.19273 0.19651 0.20182 0.20438 0.20615 0.21915 0.22252 0.23027 0.23880 0.24032 0.24063 0.24460 0.24908 0.26447 0.26782 0.28256 0.29525 0.30064 0.31025 0.32339 0.32575 0.34673 0.35595 0.37299 0.37465 0.38594 0.39939 0.40210 0.41439 0.42571 0.45318 0.47179 0.47813 0.48098 0.48453 0.48857 0.49554 0.51327 0.52532 0.53068 0.53599 0.53852 0.54185 0.54498 0.55129 0.55838 0.56446 0.57911 0.58264 0.59952 0.60247 0.60675 0.61204 0.61968 0.62829 0.63241 0.65021 0.65625 0.66040 0.66501 0.67270 0.68069 0.68945 0.69270 0.69653 0.69849 0.70363 0.70938 0.71304 0.71729 0.72400 0.72701 0.72889 0.73333 0.73570 0.74229 0.74365 0.74706 0.75188 0.75408 0.75698 0.76314 0.76682 0.77264 0.77939 0.78485 0.79162 0.79361 0.80372 0.80796 0.80980 0.81633 0.82858 0.83776 0.84255 0.85179 0.85399 0.89436 0.89888 0.90919 0.91460 0.94462 0.94606 0.96443 0.98290 0.99885 1.01602 1.04790 1.06211 1.07733 1.09682 1.10291 1.13967 1.15298 1.15939 1.18664 1.19286 1.21336 1.21735 1.24774 1.26894 1.27270 1.27925 1.31106 1.31624 1.32424 1.32647 1.32974 1.34037 1.35837 1.36671 1.38222 1.39224 1.42666 1.45969 1.49332 1.50770 1.51570 1.53551 1.54981 1.55917 1.56233 1.57084 1.57923 1.58533 1.59500 1.60182 1.61670 1.62829 1.63613 1.63898 1.64898 1.66276 1.66500 1.68653 1.69383 1.69988 1.70688 1.71673 1.73988 1.74732 1.75265 1.75916 1.76957 1.77510 1.79100 1.79617 1.80505 1.80785 1.81704 1.82182 1.82588 1.82689 1.83412 1.84615 1.86113 1.86497 1.87531 1.88522 1.89476 1.90572 1.91039 1.91497 1.93286 1.94229 1.95181 1.95857 1.96833 1.97680 1.98706 1.99396 2.00588 2.01153 2.02249 2.03365 2.03729 2.05308 2.05973 2.07581 2.08025 2.09334 2.11081 2.11273 2.12257 2.12333 2.13420 2.14231 2.15975 2.16229 2.16894 2.18574 2.19496 2.21117 2.24403 2.24807 2.25956 2.26623 2.28858 2.30601 2.31490 2.33364 2.33636 2.34354 2.35705 2.36377 2.37138 2.38755 2.39177 2.40896 2.41379 2.42510 2.43428 2.43798 2.44948 2.46759 2.47268 2.50084 2.51449 2.54145 2.54982 2.55327 2.56633 2.58161 2.60474 2.61323 2.64913 2.68372 2.70256 2.70866 2.71056 2.71960 2.75308 2.75786 2.79821 2.80712 2.82357 2.82682 2.85548 2.87386 2.89565 2.91714 2.92792 2.93272 2.94750 2.95013 2.95389 2.96287 2.96774 2.98105 3.00000 3.02628 3.04040 3.05681 3.06676 3.10994 3.11539 3.14299 3.16022 3.16104 3.18997 3.20808 3.21737 3.24294 3.26765 3.34274 3.40376 3.44079 3.59381 3.60987 3.65667 3.97733 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 -0.164702 -0.072575 0.117343 0.139174 0.146749 0.117209 0.146408 0.139448 -0.109331 0.072235 0.072297 -0.304577 -0.319068 0.075312 0.101781 0.100680 0.124844 0.072964 0.070192 0.131879 0.070010 0.074826 0.331157 0.037654 0.031962 -0.424778 0.305334 0.029967 0.063184 -0.166183 -0.023468 -0.030153 -0.093435 0.035371 -0.096012 0.036903 0.286471 0.046439 0.047099 -0.220609 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 -0.164702 -0.072575 0.403266 0.403065 0.035200 -0.304577 -0.319068 0.277773 0.268000 0.276716 0.400773 -0.424778 0.398485 -0.166183 0.011903 0.006750 -0.046996 -0.048913 0.286471 -0.220609 1.00000 197.957 9.708 279.274 -35.590 -43.874 254.327 176.347 -3.907 221.325 -22.435 -22.262 212.231 -9.6947 -0.0005 0.0006 0.0007 6.4122 9.0944 14.5529 18.2393 24.2449 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 12.7150 17.0553 24.1440 34.8796 60.6957 74.3610 95.6495 106.7137 148.7452 153.8755 222.8065 276.5073 298.9588 326.3662 341.8475 356.3685 368.8114 385.4317 410.7084 429.3694 433.0993 442.0952 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