Gaussian 16 GINC-EXP-2-51 TVU3 Template file ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 29 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=methanol) nosymm def2svp 191.13690319999995 1 1 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6875,-.3552,.9232;1.3664,-.9324,-.5018;.9077,.449,-.3698;1.6781,1.2178,-.2281;.0463,.7479,-.9718;2.0055,-1.1487,.7939;2.0636,-2.1692,1.1821;2.8657,-.5117,1.0346;-.4142,-.575,1.6597;-1.3074,.0369,1.5173;-.4133,-1.3149,2.463;.7955,-1.9723,-1.3838;1.6532,-2.286,-2.0196;.5269,-2.8558,-.7777;-.2603,-1.4714,-2.1289;-1.2392,-2.4336,-2.4884;-1.9178,-1.9062,-3.1724;-.7793,-3.2669,-3.0467;-1.9894,-2.9537,-1.2834;-2.6273,-2.0491,-.4234;-2.0389,-4.3174,-.9842;-3.3001,-2.4915,.7113;-2.5995,-.9804,-.6495;-2.7147,-4.7807,.1452;-1.5399,-5.0357,-1.6395;-3.3319,-3.8571,.9772;-3.8025,-1.7969,1.3866;-2.7586,-5.8433,.3881;-3.9757,-4.2891,2.0649; g16 Output=BCP_Product_Cation_Methanol.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=methanol) nosym 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=3,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=3/2 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=3,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6808 1.5385 1.5439 1.3433 1.4615 1.4609 1.4782 1.0976 1.0926 1.0934 1.0971 1.092 1.0922 1.1127 1.1046 1.386 1.4189 1.0984 1.1034 1.5117 1.4017 1.397 1.3913 1.0927 1.3953 1.0929 1.3916 1.0912 1.3878 1.091 1.3358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.7263 94.3618 131.5818 131.4515 126.2648 101.3681 126.6982 126.4425 110.98 119.5501 116.9624 117.1437 115.655 119.695 110.6418 118.4438 116.8479 114.9861 120.5104 120.8917 118.4362 103.9782 109.2178 111.1438 105.9913 112.4533 113.5035 114.6224 104.9703 110.6545 111.949 107.7572 110.7921 110.5095 119.5276 121.61 118.8455 121.0136 119.5129 119.4731 120.9687 119.802 119.229 118.6102 121.6626 119.7263 118.6655 121.538 119.7943 121.8949 118.9455 119.1596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 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 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 0.0428 -74.0619 147.3113 123.1446 -15.4822 -148.8017 73.9384 14.0276 -123.2324 -93.6265 91.0669 -15.066 169.6274 -171.8915 12.8019 62.2171 -154.0107 -142.8873 0.8849 153.7175 -61.9298 -1.2669 143.0858 -163.3717 -50.5773 75.4124 122.2867 -124.9189 1.0707 -88.848 23.9463 149.936 -151.3872 92.5052 -27.8115 -172.8196 -56.8317 66.9206 54.9624 -123.5247 -61.8406 119.6723 178.796 0.3089 -178.4971 1.7557 0.032 -179.7152 178.8072 -0.9992 0.31 -179.4963 -0.1772 -179.8343 179.5701 -0.087 -0.4946 -179.9531 179.3129 -0.1457 -0.0154 179.9857 179.6485 -0.3504 0.3468 -179.6543 179.8151 -0.186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 29 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00274 0.00526 0.00605 0.00768 0.01089 0.01587 0.01841 0.01858 0.02067 0.02342 0.02416 0.02501 0.02579 0.02819 0.03034 0.03147 0.03194 0.03616 0.03707 0.04057 0.04070 0.04289 0.04612 0.05211 0.05656 0.05721 0.05854 0.06472 0.07906 0.09127 0.10265 0.10446 0.10511 0.10720 0.10902 0.11392 0.11781 0.12268 0.12420 0.13411 0.14085 0.15917 0.17367 0.17530 0.18134 0.18945 0.19513 0.19896 0.22427 0.23720 0.24157 0.27769 0.28638 0.30480 0.31600 0.31961 0.33131 0.33399 0.33717 0.34741 0.35045 0.35326 0.35736 0.36284 0.36467 0.36481 0.36807 0.36896 0.36912 0.37037 0.37338 0.39604 0.40909 0.43155 0.46736 0.48778 0.49496 0.50067 0.53819 0.61417 1 2 0.00001210 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 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 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 3.17585 2.90742 2.91756 2.53842 2.76192 2.76081 2.79356 2.07420 2.06469 2.06621 2.07331 2.06346 2.06397 2.10274 2.08741 2.61889 2.68164 2.07561 2.08520 2.85667 2.64891 2.63995 2.62921 2.06494 2.63680 2.06521 2.62982 2.06215 2.62264 2.06160 2.52391 2.40344 1.64707 2.29633 2.29421 2.20351 1.76933 2.21116 2.20676 1.93716 2.08641 2.04170 2.04431 2.01853 2.08887 1.93132 2.06710 2.03974 2.00677 2.10327 2.11016 2.06692 1.81471 1.90606 1.93998 1.84995 1.96257 1.98109 2.00063 1.83205 1.93118 1.95370 1.88070 1.93386 1.92892 2.08601 2.12268 2.07420 2.11214 2.08578 2.08526 2.11131 2.09098 2.08089 2.07015 2.12354 2.08948 2.07116 2.12126 2.09073 2.12739 2.07599 2.07981 0.00065 -1.29286 2.57079 2.14938 -0.27015 -2.59691 1.29075 0.24461 -2.15092 -1.63396 1.58967 -0.26315 2.96048 -2.99982 0.22381 1.08595 -2.68785 -2.49400 0.01538 2.68264 -1.08098 -0.02213 2.49744 -2.85149 -0.88288 1.31615 2.13430 -2.18028 0.01876 -1.55091 0.41770 2.61673 -2.63852 1.61823 -0.48174 -3.01556 -0.99128 1.16861 0.96203 -2.15306 -1.07653 2.09156 3.12318 0.00809 -3.11516 0.03105 0.00068 -3.13630 3.12051 -0.01802 0.00524 -3.13329 -0.00311 -3.13812 3.13387 -0.00114 -0.00851 -3.14100 3.13004 -0.00245 -0.00030 3.14133 3.13484 -0.00672 0.00603 -3.13560 3.13869 -0.00294 -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 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -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 -0.00000 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 -0.00000 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 3.17585 2.90742 2.91756 2.53842 2.76192 2.76081 2.79356 2.07420 2.06469 2.06621 2.07331 2.06346 2.06397 2.10274 2.08741 2.61889 2.68164 2.07561 2.08520 2.85667 2.64891 2.63995 2.62921 2.06494 2.63680 2.06521 2.62982 2.06215 2.62264 2.06160 2.52391 2.40343 1.64707 2.29633 2.29421 2.20351 1.76933 2.21116 2.20676 1.93716 2.08641 2.04170 2.04431 2.01853 2.08887 1.93132 2.06710 2.03974 2.00677 2.10327 2.11016 2.06692 1.81471 1.90606 1.93998 1.84995 1.96257 1.98109 2.00063 1.83205 1.93118 1.95370 1.88070 1.93386 1.92892 2.08601 2.12268 2.07420 2.11214 2.08578 2.08526 2.11131 2.09098 2.08089 2.07015 2.12354 2.08948 2.07116 2.12126 2.09073 2.12739 2.07599 2.07981 0.00065 -1.29286 2.57079 2.14938 -0.27014 -2.59691 1.29075 0.24461 -2.15092 -1.63396 1.58967 -0.26315 2.96048 -2.99982 0.22381 1.08595 -2.68785 -2.49400 0.01538 2.68264 -1.08098 -0.02213 2.49744 -2.85148 -0.88288 1.31616 2.13430 -2.18028 0.01876 -1.55091 0.41770 2.61674 -2.63851 1.61824 -0.48173 -3.01556 -0.99128 1.16861 0.96203 -2.15306 -1.07653 2.09157 3.12319 0.00809 -3.11516 0.03105 0.00068 -3.13630 3.12051 -0.01802 0.00524 -3.13329 -0.00311 -3.13812 3.13387 -0.00114 -0.00851 -3.14100 3.13004 -0.00245 -0.00030 3.14133 3.13484 -0.00672 0.00603 -3.13560 3.13869 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.058029e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6806 1.5385 1.5439 1.3433 1.4615 1.461 1.4783 1.0976 1.0926 1.0934 1.0971 1.0919 1.0922 1.1127 1.1046 1.3859 1.4191 1.0984 1.1034 1.5117 1.4017 1.397 1.3913 1.0927 1.3953 1.0929 1.3916 1.0912 1.3878 1.0909 1.3356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.7067 94.3704 131.5698 131.4485 126.2516 101.375 126.6904 126.4382 110.9909 119.5427 116.9809 117.1305 115.6532 119.6837 110.6564 118.4361 116.8687 114.9792 120.5086 120.9033 118.426 103.9755 109.2091 111.1529 105.9942 112.4471 113.508 114.6277 104.9688 110.6483 111.9385 107.7561 110.8019 110.5188 119.5195 121.6209 118.8427 121.0168 119.5062 119.4765 120.9694 119.8043 119.2261 118.6107 121.6698 119.7184 118.6684 121.5394 119.7901 121.8904 118.9455 119.1641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 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 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 0.037 -74.0756 147.2957 123.1505 -15.4782 -148.7921 73.9543 14.0151 -123.2385 -93.6191 91.0812 -15.0772 169.6232 -171.8769 12.8234 62.2203 -154.0027 -142.8956 0.8814 153.7038 -61.9356 -1.2678 143.0927 -163.3781 -50.5854 75.4101 122.2864 -124.9209 1.0747 -88.8604 23.9322 149.9278 -151.1762 92.7175 -27.6016 -172.7788 -56.796 66.9562 55.1202 -123.3615 -61.6806 119.8376 178.9451 0.4634 -178.4854 1.7791 0.0387 -179.6968 178.792 -1.0326 0.3003 -179.5243 -0.1783 -179.8009 179.5573 -0.0653 -0.4875 -179.9662 179.3381 -0.1406 -0.017 179.9851 179.6131 -0.3848 0.3455 -179.6566 179.8336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6874,-.3552,.9232;1.3664,-.9324,-.5018;.9077,.449,-.3698;1.6781,1.2178,-.2281;.0463,.7479,-.9718;2.0055,-1.1487,.7939;2.0636,-2.1692,1.1821;2.8657,-.5117,1.0346;-.4142,-.575,1.6597;-1.3074,.0369,1.5173;-.4133,-1.3149,2.4631;.7955,-1.9723,-1.3838;1.6532,-2.286,-2.0196;.5269,-2.8558,-.7777;-.2603,-1.4714,-2.1289;-1.2392,-2.4336,-2.4884;-1.9178,-1.9062,-3.1724;-.7793,-3.2669,-3.0467;-1.9894,-2.9538,-1.2834;-2.6273,-2.0491,-.4234;-2.0389,-4.3174,-.9842;-3.3001,-2.4915,.7113;-2.5995,-.9804,-.6495;-2.7147,-4.7807,.1452;-1.5399,-5.0357,-1.6395;-3.3319,-3.8571,.9772;-3.8025,-1.7969,1.3866;-2.7586,-5.8433,.3881;-3.9757,-4.2891,2.0649; 0.000000 1.680755 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3.896247 4.082457 4.597200 1.385972 2.082555 2.088563 0.000000 4.435181 3.603999 4.172133 5.191587 3.751574 4.790874 4.944751 5.740694 4.619677 4.706775 5.142987 2.360716 2.933858 2.494725 1.418927 0.000000 5.095752 4.343442 4.624324 5.599896 3.967897 5.630034 5.906069 6.521125 5.232727 5.112875 5.862686 3.250422 3.771598 3.551395 2.006242 1.098390 0.000000 5.137081 4.065678 4.880479 5.839158 4.594008 5.195383 5.212424 6.126521 5.434122 5.659000 5.856773 2.630808 2.816761 2.650180 2.082184 1.103444 1.778577 0.000000 4.334439 3.994728 4.561398 5.653886 4.235934 4.851063 4.808446 5.908405 4.098966 4.153696 4.382466 2.954552 3.775786 2.568501 2.429454 1.511734 2.161171 2.161439 0.000000 3.958597 4.147613 4.328932 5.408134 3.907962 4.873972 4.959519 5.887521 3.377876 3.140075 3.711137 3.555892 4.574573 3.274955 2.974143 2.517727 2.842688 3.432218 1.401743 0.000000 5.174050 4.825636 5.637241 6.710203 5.477718 5.436888 5.112561 6.528001 4.861672 5.074749 4.851980 3.700471 4.339404 2.960142 3.545972 2.539837 3.258318 2.635197 1.396998 2.409560 0.000000 4.528704 5.067365 5.245996 6.278845 4.952222 5.473497 5.393973 6.483926 3.591749 3.318616 3.575839 4.629626 5.659947 4.122596 4.283456 3.806401 4.163701 4.591148 2.431142 1.391337 2.792773 0.000000 3.697037 3.968865 3.797563 4.827799 3.176625 4.828811 5.148995 5.737942 3.204963 2.720187 3.818245 3.612357 4.654747 3.647944 2.810960 2.709919 2.772512 3.779911 2.160554 1.092712 3.400278 2.150788 0.000000 5.636022 5.646472 6.382475 7.444309 6.279759 5.990999 5.543190 7.082109 5.027286 5.203077 4.762398 4.748351 5.476169 3.881367 4.706103 3.823828 4.461399 4.028161 2.429951 2.791451 1.395339 2.429708 3.884146 0.000000 5.782435 5.155391 6.138812 7.173198 6.034227 5.796619 5.400368 6.857703 5.661311 5.979245 5.652022 3.860648 4.231062 3.125192 3.818601 2.753532 3.505158 2.384883 2.159510 3.403106 1.092850 3.885586 4.306761 2.151862 0.000000 5.331203 5.728444 6.191191 7.232410 6.034598 5.988080 5.657120 7.043152 4.444237 4.421956 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5.500206 6.453048 5.174205 5.874294 5.884862 6.798696 3.607220 3.088834 3.586989 5.374112 6.454170 4.961342 5.002205 4.689390 4.933206 5.563822 3.428510 2.172744 3.883809 1.091240 2.502037 3.409786 4.976590 2.152475 0.000000 6.489195 6.468084 7.312425 8.352375 7.282276 6.690698 6.104008 7.766306 5.887371 6.142665 5.485522 5.543687 6.158865 4.588585 5.628270 4.712724 5.375653 4.728430 3.425689 3.882176 2.174773 3.410637 4.974865 1.090950 2.499704 2.149586 4.296445 0.000000 6.195656 6.806266 7.217113 8.208161 7.115330 6.867272 6.456608 7.874466 5.146615 5.094133 4.642113 6.326702 7.239875 5.516651 6.271047 5.626903 6.110830 6.114982 4.115689 3.609172 3.612267 2.349384 4.495376 2.348719 4.495799 1.335597 2.588477 2.590023 0.000000 0.9945725 0.3977015 0.3310317 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1576774751. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 9.58D-02 1.30D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 1.04D-02 2.67D-02. 84 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 2.84D-04 4.16D-03. 84 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 2.90D-06 2.93D-04. 84 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 1.68D-08 1.41D-05. 84 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 9.48D-11 1.05D-06. 80 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 5.31D-13 7.87D-08. 26 vectors produced by pass 7 Test12= 1.36D-14 1.11D-09 XBig12= 2.07D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 610 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 143.145 -0.839 155.881 -36.898 -4.168 158.283 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 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 0.000009472 0.000003576 -0.000005480 -0.000002306 -0.000000105 -0.000023684 0.000004084 0.000008237 0.000007421 -0.000011322 0.000017993 -0.000008480 -0.000016619 -0.000005152 -0.000014648 0.000006052 0.000013210 -0.000001138 -0.000000303 -0.000007222 0.000003646 0.000011890 -0.000011472 0.000015352 0.000006917 -0.000021513 -0.000025845 0.000000079 -0.000003629 0.000003987 -0.000006572 0.000008422 0.000008009 -0.000088364 0.000046446 -0.000059007 0.000012575 0.000002748 -0.000015123 -0.000008662 -0.000015216 0.000013759 0.000093322 -0.000000323 0.000069643 -0.000065273 -0.000023367 -0.000006842 0.000008824 -0.000006113 -0.000003705 0.000004156 0.000000381 -0.000006640 0.000024501 0.000007988 0.000000756 0.000003643 -0.000003647 0.000024543 -0.000001192 0.000004006 0.000020933 0.000043583 0.000026038 0.000005839 -0.000000078 -0.000004584 -0.000015678 0.000024245 -0.000000655 -0.000011222 -0.000009709 -0.000008633 -0.000003978 -0.000080688 -0.000061322 0.000107096 -0.000018982 -0.000013273 0.000001682 -0.000007738 0.000005349 0.000003033 0.000064465 0.000041833 -0.000084227 0.000107096 0.000029923 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 -677.878823554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT4688S 2026-02-27T19:28:04.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 19 20 21 22 24 26 29 C C C C C C O C C C C C C C F -0.300186 -0.163250 0.367561 0.363087 0.353687 0.522400 -0.420067 0.409429 -0.173162 0.018954 0.027450 -0.040427 -0.042195 0.291211 -0.214492 1.00000 -10.39403 -10.38103 -10.37288 -10.36853 -10.36780 -10.32558 -10.32528 -10.32326 -10.32136 -10.31990 -1.32597 -1.17448 -1.08907 -0.97637 -0.90364 -0.88089 -0.86370 -0.85493 -0.84472 -0.77530 -0.73149 -0.70456 -0.69254 -0.67641 -0.64987 -0.64183 -0.62566 -0.61628 -0.60252 -0.58944 -0.57443 -0.57437 -0.55628 -0.54964 -0.54399 -0.53749 -0.52730 -0.51213 -0.50329 -0.48854 -0.48106 -0.46628 -0.46195 -0.44290 -0.42914 -0.40738 -0.38119 -0.35376 -0.33573 -0.07755 0.03564 0.04440 0.09295 0.12252 0.13757 0.14747 0.15735 0.15865 0.16546 0.17396 0.17904 0.18706 0.18953 0.20308 0.20961 0.21448 0.21987 0.22849 0.23869 0.24460 0.25121 0.27099 0.27315 0.27955 0.29833 0.31306 0.33390 0.36083 0.36737 0.37245 0.38287 0.39278 0.41139 0.42180 0.44839 0.46614 0.48769 0.49609 0.50979 0.51741 0.52025 0.52300 0.53332 0.54338 0.54726 0.55256 0.56994 0.57312 0.58787 0.60132 0.60738 0.62160 0.63864 0.64447 0.65237 0.66137 0.66972 0.67683 0.68708 0.69095 0.70176 0.70419 0.70772 0.71193 0.72139 0.72815 0.73491 0.73664 0.74275 0.74895 0.76272 0.76706 0.76846 0.77597 0.78502 0.79675 0.81071 0.81782 0.82050 0.82934 0.83964 0.84434 0.85832 0.86142 0.88575 0.91267 0.94723 0.95123 0.96721 0.98004 1.00800 1.03632 1.05949 1.13480 1.15755 1.20505 1.20544 1.23826 1.25019 1.26479 1.27300 1.30300 1.31192 1.32503 1.32874 1.34558 1.35273 1.36672 1.37446 1.39914 1.42009 1.45847 1.49439 1.50160 1.53657 1.55287 1.57368 1.57779 1.58894 1.60619 1.62322 1.63958 1.64580 1.65501 1.68175 1.68991 1.73237 1.73793 1.74639 1.75082 1.76132 1.76221 1.78972 1.79858 1.80632 1.81201 1.81627 1.83382 1.84074 1.85052 1.86132 1.86433 1.88350 1.88849 1.89997 1.91697 1.93007 1.93319 1.95023 1.96664 1.97106 1.97980 1.98480 2.00549 2.03024 2.04821 2.05335 2.07073 2.07886 2.11184 2.13020 2.14759 2.16088 2.16747 2.19285 2.21031 2.22166 2.23051 2.23579 2.24452 2.26103 2.28051 2.28884 2.30007 2.33586 2.34049 2.37839 2.38115 2.41256 2.42286 2.43323 2.43886 2.44524 2.46469 2.47647 2.53949 2.57301 2.60932 2.63663 2.65286 2.67162 2.68535 2.69958 2.70803 2.71548 2.75909 2.78261 2.80332 2.81750 2.84470 2.86928 2.89292 2.91300 2.92247 2.94921 2.95342 2.96390 2.98592 2.99984 3.01716 3.05502 3.10086 3.15604 3.15839 3.18650 3.20423 3.22523 3.24593 3.25448 3.40170 3.42061 3.58090 3.59280 3.65263 3.97470 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 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 -0.300312 -0.163410 0.123139 0.128227 0.116057 0.113315 0.121434 0.128244 0.108725 0.122414 0.122853 0.335470 0.108554 0.078429 -0.420100 0.296840 0.067648 0.044698 -0.172780 -0.025259 -0.015858 -0.093534 0.044049 -0.093492 0.043384 0.291219 0.053118 0.051239 -0.214309 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 19 20 21 22 24 26 29 C C C C C C O C C C C C C C F -0.300312 -0.163410 0.367423 0.362994 0.353992 0.522453 -0.420100 0.409185 -0.172780 0.018790 0.027526 -0.040416 -0.042253 0.291219 -0.214309 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 143.219 -0.876 155.855 -36.884 -4.304 158.273 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9393 -5.5553 -0.1351 6.8116 -75.8318 -64.7131 -76.5718 -7.4233 2.5528 8.3973 -3.4596 7.6591 -4.1995 -7.4233 2.5528 8.3973 309.8395 473.2451 37.9980 106.7194 204.2750 8.7881 91.9088 170.3431 -26.8971 -17.2915 -2505.1781 -3312.7265 -972.8732 -1301.0210 110.0623 -1119.0266 61.6846 104.5895 -41.4280 -1124.8951 -584.0790 -777.9535 24.4515 99.3855 -421.7970 0 -677.8788236 5.057E-9 2.206E-6 -2.5721311,5.6943732,-3.1222422,-5.5190638,1.897953,6.2431679 C01 [X(C13H14F1O1)] 3.5517556 1.9884434 0.2294942 0.|0.|0.|0.|0.|0. 0.000000784 0.000001155 -0.000002673 -0.000000853 0.000000831 -0.000003325 -0.000001289 0.000000692 -0.000003262 -0.000001425 0.000001077 -0.000004661 -0.000002205 0.000000044 -0.000002268 0.000000975 0.000001664 -0.000004079 0.000001948 0.000001860 -0.000003734 0.000001025 0.000002151 -0.000005503 0.000001909 0.000000935 -0.000001112 0.000001409 0.000000496 -0.000000173 0.000003280 0.000001314 -0.000000793 -0.000001565 0.000000201 -0.000002144 -0.000002282 0.000000302 -0.000003140 -0.000000370 0.000000342 -0.000001388 -0.000002785 -0.000000584 -0.000000920 -0.000002826 -0.000001161 0.000000786 -0.000003977 -0.000001762 0.000001475 -0.000003212 -0.000001201 0.000000533 -0.000000989 -0.000000979 0.000002004 -0.000000238 -0.000000892 0.000002494 0.000000003 -0.000000883 0.000002655 0.000001488 -0.000000690 0.000003579 -0.000001025 -0.000000993 0.000001988 0.000001718 -0.000000694 0.000003750 -0.000000548 -0.000000933 0.000002294 0.000002421 -0.000000614 0.000004185 0.000002049 -0.000000642 0.000003943 0.000002516 -0.000000605 0.000004260 0.000004062 -0.000000433 0.000005228 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6851,-.3602,.9236;1.3658,-.9327,-.5023;.9044,.4475,-.3673;1.6731,1.2177,-.2234;.0427,.7459,-.969;2.0047,-1.151,.7933;2.0642,-2.1724,1.1789;2.8637,-.5132,1.0363;-.4168,-.5841,1.6586;-1.311,.0263,1.517;-.4152,-1.3259,2.4603;.7971,-1.9716,-1.387;1.6555,-2.2822,-2.0232;.5299,-2.8569,-.7829;-.2594,-1.471,-2.1313;-1.2388,-2.4334,-2.4894;-1.9175,-1.9064,-3.1736;-.7794,-3.2673,-3.0471;-1.9885,-2.9519,-1.2834;-2.6282,-2.0462,-.4259;-2.0356,-4.3149,-.9806;-3.3004,-2.4867,.7098;-2.6024,-.9781,-.655;-2.7107,-4.7763,.15;-1.5356,-5.0341,-1.6341;-3.3298,-3.8517,.9794;-3.8047,-1.7914,1.3829;-2.7529,-5.8384,.3956;-3.9729,-4.2819,2.068; Gaussian 16 GINC-EXP-2-51 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 0 191.13690319999995 AuxInfo=1/0/N:1;2;3;6;9;12;16;19;20;21;22;24;26;29;15;4;5;7;8;10;11;13;14;17;18;23;25;27;28/rA:29nC0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6851,-.3602,.9236;1.3658,-.9327,-.5023;.9044,.4475,-.3673;1.6731,1.2177,-.2234;.0427,.7459,-.969;2.0047,-1.151,.7933;2.0642,-2.1724,1.1789;2.8637,-.5132,1.0363;-.4168,-.5841,1.6586;-1.311,.0263,1.517;-.4152,-1.3259,2.4603;.7971,-1.9716,-1.387;1.6555,-2.2822,-2.0232;.5299,-2.8569,-.7829;-.2594,-1.471,-2.1313;-1.2388,-2.4334,-2.4894;-1.9175,-1.9064,-3.1736;-.7794,-3.2673,-3.0471;-1.9885,-2.9519,-1.2834;-2.6282,-2.0462,-.4259;-2.0356,-4.3149,-.9806;-3.3004,-2.4867,.7098;-2.6024,-.9781,-.6551;-2.7107,-4.7763,.15;-1.5356,-5.0341,-1.6341;-3.3298,-3.8517,.9794;-3.8047,-1.7914,1.3829;-2.7529,-5.8384,.3956;-3.9729,-4.2819,2.068; 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 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 15 16 16 16 19 19 20 20 21 21 22 22 24 24 26 2 3 6 9 3 6 12 4 5 7 8 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 1.6806 1.5385 1.5439 1.3433 1.4615 1.461 1.4783 1.0976 1.0926 1.0934 1.0971 1.0919 1.0922 1.1127 1.1046 1.3859 1.4191 1.0984 1.1034 1.5117 1.4017 1.397 1.3913 1.0927 1.3953 1.0929 1.3916 1.0912 1.3878 1.0909 1.3356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 2 2 2 13 13 14 12 15 15 15 17 17 18 16 16 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 16 16 16 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 9 6 9 9 12 6 12 12 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 14 15 15 16 17 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 137.7067 94.3704 131.5698 131.4485 126.2516 101.375 126.6904 126.4382 110.9909 119.5427 116.9809 117.1305 115.6532 119.6837 110.6564 118.4361 116.8687 114.9792 120.5086 120.9033 118.426 103.9755 109.2091 111.1529 105.9942 112.4471 113.508 114.6277 104.9688 110.6483 111.9385 107.7561 110.8019 110.5188 119.5195 121.6209 118.8427 121.0168 119.5062 119.4765 120.9694 119.8043 119.2261 118.6107 121.6698 119.7184 118.6684 121.5394 119.7901 121.8904 118.9455 119.1641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 12 12 3 3 12 12 1 1 1 3 3 3 6 6 6 2 13 14 12 12 12 15 15 17 17 18 18 16 16 21 21 16 16 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 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 12 12 12 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 12 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 16 16 17 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 0.037 -74.0756 147.2957 123.1505 -15.4782 -148.7921 73.9543 14.0151 -123.2385 -93.6191 91.0812 -15.0772 169.6232 -171.8769 12.8234 62.2203 -154.0027 -142.8956 0.8814 153.7038 -61.9356 -1.2678 143.0927 -163.3781 -50.5854 75.4101 122.2864 -124.9209 1.0747 -88.8604 23.9322 149.9278 -151.1762 92.7175 -27.6016 -172.7788 -56.796 66.9562 55.1202 -123.3615 -61.6806 119.8376 178.9451 0.4634 -178.4854 1.7791 0.0387 -179.6968 178.792 -1.0326 0.3003 -179.5243 -0.1783 -179.8009 179.5573 -0.0653 -0.4875 -179.9662 179.3381 -0.1406 -0.017 179.9851 179.6131 -0.3848 0.3455 -179.6566 179.8336 -0.1685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00273 0.00522 0.00603 0.00769 0.01071 0.01592 0.01835 0.01854 0.02066 0.02341 0.02403 0.02490 0.02572 0.02817 0.03035 0.03133 0.03190 0.03617 0.03706 0.04044 0.04057 0.04295 0.04609 0.05209 0.05651 0.05721 0.05838 0.06397 0.07908 0.09043 0.10249 0.10438 0.10460 0.10736 0.10894 0.11362 0.11773 0.12273 0.12419 0.13416 0.14050 0.15908 0.17362 0.17527 0.18134 0.18926 0.19504 0.19861 0.22429 0.23749 0.24140 0.27675 0.28620 0.30475 0.31564 0.31953 0.33081 0.33405 0.33691 0.34745 0.35050 0.35324 0.35684 0.36284 0.36464 0.36467 0.36809 0.36889 0.36909 0.37027 0.37331 0.39378 0.40912 0.43156 0.46615 0.48494 0.49485 0.50071 0.53790 0.61415 Angle between quadratic step and forces= 76.33 degrees. 1 2 0.00001583 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 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 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 3.17585 2.90742 2.91756 2.53842 2.76192 2.76081 2.79356 2.07420 2.06469 2.06621 2.07331 2.06346 2.06397 2.10274 2.08741 2.61889 2.68164 2.07561 2.08520 2.85667 2.64891 2.63995 2.62921 2.06494 2.63680 2.06521 2.62982 2.06215 2.62264 2.06160 2.52391 2.40344 1.64707 2.29633 2.29421 2.20351 1.76933 2.21116 2.20676 1.93716 2.08641 2.04170 2.04431 2.01853 2.08887 1.93132 2.06710 2.03974 2.00677 2.10327 2.11016 2.06692 1.81471 1.90606 1.93998 1.84995 1.96257 1.98109 2.00063 1.83205 1.93118 1.95370 1.88070 1.93386 1.92892 2.08601 2.12268 2.07420 2.11214 2.08578 2.08526 2.11131 2.09098 2.08089 2.07015 2.12354 2.08948 2.07116 2.12126 2.09073 2.12739 2.07599 2.07981 0.00065 -1.29286 2.57079 2.14938 -0.27015 -2.59691 1.29075 0.24461 -2.15092 -1.63396 1.58967 -0.26315 2.96048 -2.99982 0.22381 1.08595 -2.68785 -2.49400 0.01538 2.68264 -1.08098 -0.02213 2.49744 -2.85149 -0.88288 1.31615 2.13430 -2.18028 0.01876 -1.55091 0.41770 2.61673 -2.63852 1.61823 -0.48174 -3.01556 -0.99128 1.16861 0.96203 -2.15306 -1.07653 2.09156 3.12318 0.00809 -3.11516 0.03105 0.00068 -3.13630 3.12051 -0.01802 0.00524 -3.13329 -0.00311 -3.13812 3.13387 -0.00114 -0.00851 -3.14100 3.13004 -0.00245 -0.00030 3.14133 3.13484 -0.00672 0.00603 -3.13560 3.13869 -0.00294 -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 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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 0.00000 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 3.17585 2.90742 2.91756 2.53842 2.76192 2.76081 2.79356 2.07420 2.06469 2.06621 2.07331 2.06346 2.06397 2.10274 2.08741 2.61889 2.68164 2.07561 2.08520 2.85667 2.64891 2.63995 2.62921 2.06494 2.63680 2.06521 2.62982 2.06215 2.62264 2.06160 2.52391 2.40343 1.64707 2.29633 2.29421 2.20351 1.76933 2.21116 2.20676 1.93716 2.08641 2.04170 2.04431 2.01853 2.08887 1.93132 2.06710 2.03974 2.00677 2.10327 2.11016 2.06692 1.81471 1.90606 1.93998 1.84995 1.96257 1.98109 2.00063 1.83205 1.93118 1.95370 1.88070 1.93386 1.92892 2.08601 2.12268 2.07420 2.11214 2.08578 2.08526 2.11131 2.09098 2.08089 2.07015 2.12354 2.08948 2.07116 2.12126 2.09073 2.12739 2.07599 2.07981 0.00065 -1.29286 2.57079 2.14938 -0.27014 -2.59691 1.29075 0.24461 -2.15092 -1.63396 1.58967 -0.26315 2.96048 -2.99982 0.22381 1.08595 -2.68785 -2.49400 0.01538 2.68264 -1.08098 -0.02213 2.49744 -2.85148 -0.88288 1.31616 2.13430 -2.18028 0.01876 -1.55091 0.41770 2.61674 -2.63851 1.61824 -0.48173 -3.01556 -0.99128 1.16861 0.96204 -2.15306 -1.07652 2.09157 3.12319 0.00810 -3.11516 0.03105 0.00068 -3.13630 3.12051 -0.01802 0.00524 -3.13329 -0.00311 -3.13812 3.13387 -0.00114 -0.00851 -3.14100 3.13004 -0.00245 -0.00030 3.14133 3.13484 -0.00672 0.00603 -3.13560 3.13869 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000068 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.631051e-12 def2SVP (5D, 7F) 29 29 29 1.00e+00 60 F 0.000000 1.680590 0.000000 1.538539 1.461544 0.000000 2.186721 2.190100 1.097621 0.000000 2.284413 2.187752 1.092587 1.853882 0.000000 1.543908 1.460958 2.261146 2.598899 3.248629 0.000000 2.291524 2.202542 3.255745 3.689462 4.149340 1.093390 0.000000 2.186887 2.187915 2.594560 2.449536 3.683046 1.097148 1.847269 0.000000 1.343273 2.822861 2.629468 3.340060 2.980713 2.633182 2.984642 3.339743 0.000000 2.118010 3.487506 2.938762 3.654243 2.920783 3.592187 4.042385 4.236807 1.091936 0.000000 2.122336 3.478959 3.589078 4.246515 4.032647 2.943674 2.916470 3.665985 1.092207 1.876345 0.000000 2.819208 1.478290 2.627416 3.506130 2.851068 2.623985 2.868802 3.502862 3.560068 4.107176 4.085043 0.000000 3.649553 2.053781 3.279825 3.935563 3.589120 3.055137 3.229953 3.734851 4.553381 5.163572 5.030231 1.112722 0.000000 3.028165 2.116608 3.351474 4.268795 3.640418 2.751275 2.582930 3.774788 3.467393 4.122103 3.708782 1.104609 1.770779 0.000000 3.385057 2.363160 2.854286 3.821500 2.521302 3.712362 4.104731 4.550222 3.895511 4.081494 4.596506 1.385858 2.082397 2.088537 0.000000 4.432623 3.603400 4.170898 5.190818 3.749896 4.789665 4.943178 5.740048 4.615354 4.701786 5.138455 2.360804 2.935552 2.493991 1.419061 0.000000 5.094260 4.343242 4.623802 5.599670 3.967024 5.629416 5.905038 6.521030 5.229818 5.109353 5.859537 3.250381 3.772398 3.550880 2.006320 1.098367 0.000000 5.134451 4.065463 4.880201 5.839795 4.593473 5.194079 5.210052 6.126262 5.429089 5.653511 5.850884 2.630597 2.819140 2.647538 2.082223 1.103441 1.778543 0.000000 4.328486 3.992276 4.556782 5.649473 4.230657 4.847816 4.805754 5.905241 4.090513 4.143837 4.374250 2.954812 3.778144 2.569385 2.429373 1.511687 2.161236 2.161513 0.000000 3.954996 4.147034 4.324569 5.403318 3.901912 4.873597 4.960928 5.886394 3.372486 3.131391 3.707611 3.558348 4.577924 3.280019 2.975045 2.517583 2.841569 3.432220 1.401744 0.000000 5.164079 4.820506 5.630320 6.703550 5.470953 5.429639 5.105169 6.521040 4.848202 5.060590 4.837290 3.698667 4.340862 2.957453 3.544964 2.539933 3.259425 2.635548 1.397002 2.409530 0.000000 4.522376 5.065323 5.239337 6.271333 4.944184 5.471314 5.394283 6.480568 3.582680 3.305259 3.568749 4.631538 5.663231 4.127525 4.283900 3.806289 4.162963 4.591263 2.431164 1.391318 2.792773 0.000000 3.698912 3.971422 3.796496 4.825799 3.172948 4.832529 5.154394 5.740695 3.207103 2.719322 3.822330 3.616532 4.658596 3.654851 2.812901 2.709613 2.770202 3.779679 2.160491 1.092722 3.400221 2.150815 0.000000 5.624216 5.640609 6.373797 7.435429 6.271255 5.982626 5.535280 7.073460 5.011277 5.185889 4.744690 4.746909 5.477873 3.880175 4.705154 3.823870 4.462259 4.028507 2.429956 2.791406 1.395332 2.429702 3.884109 0.000000 5.772235 5.149794 6.132436 7.167363 6.028441 5.788307 5.390882 6.850069 5.647701 5.965594 5.636485 3.857637 4.231732 3.119449 3.817273 2.753779 3.506888 2.385412 2.159547 3.403112 1.092860 3.885599 4.306734 2.151833 0.000000 5.320981 5.724012 6.182680 7.223204 6.025628 5.982086 5.652932 7.036229 4.429947 4.404966 4.131299 5.115210 6.027597 4.358023 4.977115 4.291381 4.798531 4.801982 2.780094 2.393067 2.393968 1.391643 3.384959 1.387840 3.383438 0.000000 4.734742 5.570058 5.500206 6.453048 5.174205 5.874294 5.884862 6.798696 3.607220 3.088834 3.586989 5.374112 6.454170 4.961342 5.002205 4.689390 4.933206 5.563822 3.428510 2.172744 3.883809 1.091240 2.502037 3.409786 4.976590 2.152475 0.000000 6.489195 6.468084 7.312425 8.352375 7.282276 6.690698 6.104008 7.766306 5.887371 6.142665 5.485522 5.543687 6.158865 4.588585 5.628270 4.712724 5.375653 4.728430 3.425689 3.882176 2.174773 3.410637 4.974865 1.090950 2.499704 2.149586 4.296445 0.000000 6.195656 6.806266 7.217113 8.208161 7.115330 6.867272 6.456608 7.874466 5.146615 5.094133 4.642113 6.326702 7.239875 5.516651 6.271047 5.626903 6.110830 6.114982 4.115689 3.609172 3.612267 2.349384 4.495376 2.348719 4.495799 1.335597 2.588477 2.590023 0.000000 0.9945725 0.3977015 0.3310317 1 -677.878823554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1576774751. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 6.54D+01 3.76D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 5.45D+00 3.13D-01. 87 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 1.25D-01 7.90D-02. 87 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 1.09D-03 5.33D-03. 87 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 8.02D-06 3.36D-04. 87 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 4.41D-08 2.25D-05. 82 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 2.24D-10 1.48D-06. 18 vectors produced by pass 7 Test12= 1.36D-14 1.11D-09 XBig12= 9.30D-13 8.67D-08. 3 vectors produced by pass 8 Test12= 1.36D-14 1.11D-09 XBig12= 4.03D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 625 with 90 vectors. Isotropic polarizability for W= 0.000000 173.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2936S 2026-02-27T19:31:09.000 -10.39403 -10.38103 -10.37288 -10.36853 -10.36780 -10.32558 -10.32528 -10.32326 -10.32136 -10.31990 -1.32597 -1.17448 -1.08907 -0.97637 -0.90364 -0.88089 -0.86370 -0.85493 -0.84472 -0.77530 -0.73149 -0.70456 -0.69254 -0.67641 -0.64987 -0.64183 -0.62566 -0.61628 -0.60252 -0.58944 -0.57443 -0.57437 -0.55628 -0.54964 -0.54399 -0.53749 -0.52730 -0.51213 -0.50329 -0.48854 -0.48106 -0.46628 -0.46195 -0.44290 -0.42914 -0.40738 -0.38119 -0.35376 -0.33573 -0.07755 0.03564 0.04440 0.09295 0.12252 0.13757 0.14747 0.15735 0.15865 0.16546 0.17396 0.17904 0.18706 0.18953 0.20308 0.20961 0.21448 0.21987 0.22849 0.23869 0.24460 0.25121 0.27099 0.27315 0.27955 0.29833 0.31306 0.33390 0.36083 0.36737 0.37245 0.38287 0.39278 0.41139 0.42180 0.44839 0.46614 0.48769 0.49609 0.50979 0.51741 0.52025 0.52300 0.53332 0.54338 0.54726 0.55256 0.56994 0.57312 0.58787 0.60132 0.60738 0.62160 0.63864 0.64447 0.65237 0.66137 0.66972 0.67683 0.68708 0.69095 0.70176 0.70419 0.70772 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