Gaussian 16 GINC-C312-124 MDIXON21 Title Card Required ES64L-G16RevC.01 25-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 45 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 330.2505999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7973,.8268,-1.1767;-.4499,.5779,-.4429;-1.2199,-.6138,-.7731;-.1566,-.5394,-2.909;-.8831,-1.252,-1.9134;.9598,.1045,-2.3118;1.6986,1.5585,-.8553;-2.0976,-1.094,-.0943;-.8396,1.403,.6076;.3998,-1.5746,-3.8542;-.4185,-2.1188,-4.3218;.9908,-1.0834,-4.6249;1.0286,-2.2671,-3.2965;-1.0537,.4744,-3.5955;-.4845,.9939,-4.3645;-1.8917,-.0425,-4.06;-1.4382,1.2065,-2.8856;-2.4944,2.5093,2.6086;-.2259,3.2597,2.029;.1309,2.6705,2.8775;.7641,-.1439,3.0707;1.8048,-.2321,2.0568;1.7767,.6768,1.4489;-.0897,2.4491,.8486;-2.2941,1.0684,1.51;.8498,-.9011,3.7403;-3.5599,2.7282,2.573;.4496,4.0906,1.8518;2.7717,-.2209,2.5662;-.1563,-.2328,2.6528;-2.2405,2.1745,3.6132;-1.6534,3.7018,2.215;-2.0175,4.1592,1.294;-1.6995,4.4505,3.0061;1.7695,-1.4226,1.1156;2.7281,-1.5085,.1046;.8108,-2.4249,1.2071;2.7314,-2.5696,-.7868;3.4716,-.724,.0138;.8085,-3.4911,.3122;.0503,-2.3793,1.9766;1.7685,-3.5692,-.685;3.4809,-2.616,-1.5671;.0498,-4.2587,.3964;1.7657,-4.3967,-1.3828; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-1259928.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=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 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Add virtual bond connecting atoms H23 and O7 Dist= 4.66D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 23 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4683 1.3553 1.2046 1.4567 1.3915 1.3494 1.2091 1.4236 1.4205 1.5082 1.5179 2.4683 1.3094 1.7441 1.0883 1.0883 1.089 1.0887 1.0886 1.0899 1.823 1.0883 1.0889 1.5113 1.0928 1.4384 1.0855 1.506 1.4556 1.0144 1.0147 1.0938 1.093 1.518 1.0909 1.0901 1.3959 1.3899 1.3858 1.0847 1.3921 1.0829 1.3916 1.0829 1.3864 1.0826 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 22 22 26 21 21 21 23 23 29 7 9 9 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 25 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 2 7 2 6 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 1 2 25 2 24 27 31 32 25 25 25 27 27 27 31 31 31 20 28 32 20 20 20 24 24 24 28 28 28 26 26 26 30 30 30 21 29 35 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 23 24 24 25 25 25 25 25 32 32 32 32 32 32 32 32 32 24 24 24 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 23 23 23 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 4 4 23 23 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 19 19 18 18 9 9 9 19 33 34 19 33 34 19 33 34 9 9 9 18 33 34 18 33 34 18 33 34 23 29 35 23 29 35 7 7 7 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 15.3173 -169.3081 -161.8166 13.558 16.6799 -165.8859 47.8003 -129.2897 -13.4999 164.0754 171.1049 -11.3198 4.2054 -177.8625 179.4773 -2.5906 -20.2504 161.9815 49.6999 164.4928 -72.331 -47.9443 -162.6743 73.981 61.7088 -178.4614 -58.393 178.5035 -61.6667 58.4016 -59.7504 60.0794 -179.8523 -178.9331 -59.5997 60.8157 59.6839 179.0173 -60.5674 -59.7489 59.5845 179.9999 48.398 -168.966 13.1399 -172.9359 4.88 138.1679 -106.9031 15.533 -50.9766 70.1662 -170.4857 -169.1793 -48.0365 71.3116 69.2478 -169.6094 -50.2613 70.5 -173.3119 -52.0907 -49.6428 -171.8913 69.798 70.4627 -51.7858 -170.0965 -173.6954 64.0561 -54.2546 -171.3778 -57.0911 65.9362 70.6964 -175.0169 -51.9896 -129.2012 115.1834 -0.8149 177.8243 -1.3451 54.773 -124.3964 -59.4673 121.3633 -179.454 -0.1633 -0.249 179.0418 179.2807 -0.3243 0.1091 -179.496 0.141 179.7275 -179.1444 0.442 0.139 -179.6338 179.7474 -0.0254 0.1102 179.7034 -179.4754 0.1177 -0.2488 -179.8416 179.5229 -0.0699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 45 1.00e+00 60 F Berny optimization. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00173 0.00230 0.00287 0.00331 0.00351 0.00483 0.00566 0.00577 0.00658 0.00760 0.01261 0.01439 0.01696 0.01733 0.01762 0.01806 0.02078 0.02404 0.02533 0.02708 0.02853 0.02965 0.03041 0.03093 0.03207 0.03416 0.03924 0.04240 0.04293 0.04349 0.04403 0.04455 0.04539 0.04621 0.04677 0.04766 0.04892 0.05089 0.06250 0.06414 0.07087 0.07376 0.07990 0.08158 0.09166 0.09599 0.09971 0.10164 0.10236 0.10649 0.10781 0.11220 0.11314 0.11711 0.11975 0.12187 0.12455 0.12596 0.12846 0.14277 0.14443 0.14606 0.15176 0.16102 0.17383 0.17450 0.17782 0.18222 0.18810 0.19086 0.19223 0.19465 0.19991 0.20511 0.20791 0.21370 0.21536 0.21755 0.23876 0.25051 0.25701 0.27647 0.28226 0.28711 0.29668 0.30334 0.30836 0.31063 0.31523 0.32039 0.32258 0.33479 0.33526 0.34165 0.34293 0.34439 0.34728 0.34827 0.34922 0.35013 0.35106 0.35123 0.35353 0.35469 0.35830 0.36003 0.36112 0.36262 0.36461 0.36511 0.37009 0.37782 0.38293 0.39642 0.42291 0.42374 0.43461 0.45169 0.45367 0.48073 0.48194 0.49157 0.52082 0.59118 0.70657 0.82716 0.86049 0.92215 -2.69780518e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.77443 2.56125 2.27593 2.75201 2.62871 2.55086 2.28429 2.68997 2.68465 2.85016 2.86848 4.78181 2.47596 3.29483 2.05699 2.05693 2.05832 2.05742 2.05752 2.05968 3.44506 2.05618 2.05846 2.85674 2.06622 2.71915 2.05144 2.84566 2.75140 1.91684 1.91772 2.06833 2.06439 2.86749 2.06161 2.06018 2.63791 2.62571 2.61823 2.04967 2.63084 2.04685 2.63004 2.04649 2.61971 2.04620 2.04569 2.01608 2.21956 2.04613 2.06678 2.10713 2.10498 2.03370 2.19294 2.05605 1.91339 1.85706 1.92637 1.85874 1.92968 1.97577 2.07539 2.09409 1.66873 2.03812 2.10867 2.13586 1.91256 1.91221 1.90550 1.90695 1.91331 1.91328 1.90714 1.90812 1.94035 1.90486 1.90100 1.90205 1.81915 1.86388 1.98876 1.89594 1.95832 1.93123 1.87976 1.91365 1.95113 1.81111 1.93530 1.96614 1.92901 1.93262 1.85627 1.89657 1.88426 2.05469 1.84469 1.87851 1.89432 2.48379 2.15286 1.82415 1.90493 1.94417 1.90623 1.91369 1.90769 1.88679 2.06936 2.14455 2.06892 2.11155 2.07934 2.09222 2.10612 2.09661 2.08042 2.09515 2.09237 2.09565 2.10005 2.08727 2.09585 2.08457 2.09880 2.09980 0.25831 -2.98215 -2.82415 0.21857 0.29546 -2.89912 0.75902 -2.32255 -0.23040 2.87665 3.00993 -0.16620 0.14724 -3.02863 -3.09539 0.01192 -0.35026 2.82306 0.85971 2.86315 -1.26996 -0.83293 -2.83530 1.29475 1.07502 -3.11614 -1.02069 3.11526 -1.07590 1.01955 -1.04381 1.04822 -3.13952 -3.12284 -1.03913 1.06158 1.04032 3.12402 -1.05845 -1.04349 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00000 -0.00000 -0.00009 -0.00010 0.00013 0.00013 0.00013 -0.00008 -0.00008 -0.00007 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 0.00008 0.00007 0.00008 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00005 0.00006 0.00005 0.00004 0.00004 0.00004 0.00029 0.00029 0.00028 -0.00017 -0.00021 -0.00015 -0.00019 -0.00017 -0.00021 -0.00006 -0.00006 -0.00002 -0.00002 0.00007 0.00006 0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 2.77444 2.56126 2.27593 2.75202 2.62872 2.55085 2.28429 2.68997 2.68465 2.85016 2.86848 4.78137 2.47596 3.29483 2.05699 2.05693 2.05832 2.05742 2.05752 2.05968 3.44505 2.05619 2.05846 2.85674 2.06622 2.71916 2.05144 2.84566 2.75140 1.91683 1.91772 2.06833 2.06439 2.86749 2.06161 2.06018 2.63791 2.62571 2.61823 2.04967 2.63084 2.04685 2.63004 2.04649 2.61971 2.04620 2.04569 2.01607 2.21957 2.04613 2.06678 2.10714 2.10497 2.03371 2.19293 2.05605 1.91338 1.85706 1.92636 1.85874 1.92969 1.97577 2.07539 2.09408 1.66849 2.03812 2.10866 2.13587 1.91256 1.91220 1.90549 1.90695 1.91332 1.91328 1.90714 1.90812 1.94035 1.90486 1.90100 1.90205 1.81915 1.86389 1.98874 1.89594 1.95833 1.93123 1.87975 1.91365 1.95112 1.81110 1.93532 1.96614 1.92901 1.93263 1.85627 1.89655 1.88426 2.05468 1.84470 1.87852 1.89433 2.48394 2.15287 1.82414 1.90493 1.94417 1.90624 1.91369 1.90768 1.88679 2.06936 2.14454 2.06892 2.11155 2.07934 2.09222 2.10613 2.09661 2.08042 2.09515 2.09236 2.09565 2.10005 2.08727 2.09585 2.08457 2.09880 2.09981 0.25822 -2.98226 -2.82425 0.21846 0.29556 -2.89901 0.75934 -2.32224 -0.23036 2.87668 3.00999 -0.16616 0.14711 -3.02877 -3.09553 0.01178 -0.35025 2.82308 0.85970 2.86315 -1.26996 -0.83298 -2.83535 1.29470 1.07502 -3.11614 -1.02069 3.11526 -1.07590 1.01955 -1.04381 1.04822 -3.13952 -3.12284 -1.03913 1.06158 1.04032 3.12403 -1.05844 -1.04349 1.04021 3.14093 0.96973 -2.92537 0.25109 -3.05148 0.05387 2.43640 -1.84170 0.29611 -0.90109 1.21449 -2.98578 -2.96319 -0.84761 1.23530 1.19935 -2.96826 -0.88535 1.23042 -3.02466 -0.90947 -0.87497 -3.00899 1.20883 1.22294 -0.91108 -2.97645 -3.03912 1.11005 -0.95532 -3.01966 -1.02681 1.12384 1.21111 -3.07923 -0.92858 -2.42459 1.83999 -0.18173 -3.09403 0.07667 1.04032 -2.07216 -0.94847 2.22223 -3.11187 0.01641 0.00190 3.13017 3.10904 -0.02445 -0.00345 -3.13695 0.00048 3.13542 -3.12770 0.00725 0.00266 -3.13264 3.13622 0.00092 -0.00132 3.13566 -3.13625 0.00073 -0.00022 -3.13721 3.13505 -0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000002 0.001319 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.264351e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 23 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4682 1.3554 1.2044 1.4563 1.3911 1.3499 1.2088 1.4235 1.4207 1.5082 1.5179 2.5304 1.3102 1.7436 1.0885 1.0885 1.0892 1.0887 1.0888 1.0899 1.823 1.0881 1.0893 1.5117 1.0934 1.4389 1.0856 1.5059 1.456 1.0143 1.0148 1.0945 1.0924 1.5174 1.091 1.0902 1.3959 1.3895 1.3855 1.0846 1.3922 1.0831 1.3918 1.083 1.3863 1.0828 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 22 22 26 21 21 21 23 23 29 7 9 9 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 25 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 26 30 30 23 29 35 29 35 35 22 19 18 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.5126 127.1716 117.2348 118.4178 120.7297 120.6064 116.5226 125.6462 117.8031 109.629 106.4017 110.3727 106.4978 110.5628 113.2034 118.9111 119.9825 95.6113 116.7755 120.8179 122.376 109.5817 109.5613 109.177 109.2602 109.6247 109.6229 109.2713 109.327 111.1741 109.1404 108.9191 108.9796 104.2298 106.7926 113.9474 108.6295 112.2036 110.6511 107.7021 109.644 111.7914 103.7687 110.8845 112.6515 110.5239 110.7311 106.3563 108.6652 107.9601 117.7249 105.6932 107.6307 108.5368 142.3106 123.3499 104.5159 109.1446 111.3928 109.2192 109.6461 109.3026 108.1049 118.5655 122.8735 118.5406 120.9828 119.1373 119.8755 120.6719 120.1271 119.1994 120.0431 119.8837 120.0721 120.324 119.5919 120.0831 119.4373 120.2523 120.31 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 2 6 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 1 2 25 2 24 27 31 32 25 25 25 27 27 27 31 31 31 20 28 32 20 20 20 24 24 24 28 28 28 26 26 26 30 30 30 21 29 35 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 23 24 24 25 25 25 25 25 32 32 32 32 32 32 32 32 32 24 24 24 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 23 23 23 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 4 4 23 23 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 19 19 18 18 9 9 9 19 33 34 19 33 34 19 33 34 9 9 9 18 33 34 18 33 34 18 33 34 23 29 35 23 29 35 7 7 7 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 14.8001 -170.8648 -161.8119 12.5233 16.9288 -166.1072 43.4886 -133.0724 -13.2012 164.8199 172.4564 -9.5225 8.4365 -173.528 -177.3526 0.6829 -20.0683 161.7496 49.2579 164.0465 -72.7631 -47.7235 -162.4505 74.1839 61.594 -178.5416 -58.4811 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2505999999999 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4.033923 3.583152 3.376873 4.767231 3.869757 4.439330 4.536482 3.432116 4.013049 5.359837 5.892365 6.191640 4.758053 6.006297 6.767385 6.494053 5.951436 5.714763 5.584912 5.114520 2.952975 2.553814 3.224240 4.800615 4.354620 2.976779 6.500313 6.358487 3.280145 2.788814 5.571437 6.366346 6.901724 7.196909 1.389467 2.394288 0.000000 3.847509 4.343883 4.277458 4.125262 3.952447 3.551497 4.178932 4.943031 5.321436 4.064458 4.833466 4.589561 3.156093 5.612519 6.022413 6.208931 5.964928 7.738157 6.911377 6.635617 4.965259 3.793060 4.065963 5.831416 6.333535 5.153657 8.591750 7.367975 4.070304 5.085986 7.791297 7.992005 8.327591 8.882420 2.420633 1.385508 2.773212 0.000000 3.342261 4.143821 4.768202 4.748950 4.848739 3.608703 3.027361 5.577615 4.765254 5.127733 6.099391 5.403210 4.512850 5.989278 6.238695 6.849356 6.072713 7.073951 5.672858 5.347573 4.120571 2.677539 2.683018 4.790800 6.069099 4.513356 8.066781 5.901357 2.619815 4.543938 7.077257 6.991991 7.401038 7.750718 2.144633 1.084639 3.375988 2.143173 0.000000 4.503665 4.171569 3.563241 4.541559 3.598825 4.494724 5.183048 3.616400 4.922249 4.776784 5.166893 5.677570 4.035889 5.903737 6.667189 6.237177 6.079968 6.815782 6.774794 6.409561 4.345139 3.828047 4.396019 5.827693 5.266318 4.311255 7.508372 7.531295 4.455875 4.124945 6.769673 7.507840 7.928746 8.403744 2.417090 2.766746 1.392179 2.399011 3.851334 0.000000 4.588280 3.830077 3.584222 5.392636 4.339484 5.162554 5.103389 3.309683 3.943267 6.131235 6.573725 7.013545 5.629689 6.479206 7.324477 6.904131 6.284526 5.125254 5.386382 4.845934 2.600414 2.777474 3.503064 4.798372 3.859303 2.492110 5.843754 6.272494 3.575592 2.224697 4.869517 5.974361 6.589241 6.746846 2.148164 3.382218 1.083148 3.856253 4.278366 2.140717 0.000000 4.426555 4.522893 4.020904 4.218580 3.645891 4.085703 5.036225 4.407129 5.512021 4.090234 4.585233 4.860077 3.156595 5.709141 6.302437 6.091748 6.089373 7.753635 7.365873 7.077320 5.186314 4.317215 4.738208 6.285107 6.192650 5.242418 8.497515 7.983057 4.776712 5.109248 7.791980 8.252625 8.590073 9.178749 2.800900 2.405707 2.410144 1.391758 3.388194 1.386289 3.384642 0.000000 4.283141 5.034606 5.013416 4.350722 4.475505 3.737669 4.510863 5.790663 6.098921 3.988752 4.805780 4.297197 3.029910 5.816831 6.054678 6.424052 6.304978 8.637400 7.636494 7.422805 5.917032 4.646882 4.800625 6.509550 7.245246 6.133635 9.499382 7.984794 4.792545 6.088458 8.740193 8.778299 9.049362 9.671583 3.398566 2.141864 3.856137 1.082954 2.465367 3.382439 4.939189 2.149482 0.000000 5.301828 4.765736 3.889698 5.035987 3.906316 5.244519 6.091471 3.640957 5.465958 5.210593 5.389766 6.196915 4.525105 6.309461 7.158822 6.472007 6.496845 7.114407 7.412596 7.057185 4.968813 4.696197 5.292613 6.501484 5.511537 4.834923 7.686028 8.250019 5.368468 4.610114 7.057686 7.976746 8.383386 8.873010 3.392935 3.849504 2.144630 3.383239 4.934067 1.082801 2.455305 2.144551 4.281339 0.000000 5.184738 5.307676 4.619468 4.508217 3.985486 4.609216 5.867026 4.959787 6.392652 4.037102 4.352619 4.799693 3.032921 5.982756 6.543702 6.221808 6.513843 8.660895 8.358255 8.116070 6.244357 5.399590 5.794873 7.222015 7.023894 6.264690 9.345952 8.975711 5.838704 6.121689 8.739899 9.196836 9.475524 10.151411 3.883425 3.387782 3.392575 2.151040 4.283284 2.146724 4.277860 1.082535 2.479805 2.475382 0.000000 0.3321268 0.2102104 0.1737716 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.61D-01 9.35D-02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 5.48D-02 3.01D-02. 132 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 1.66D-03 3.59D-03. 132 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 2.14D-05 2.92D-04. 132 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 2.87D-07 3.40D-05. 132 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 2.57D-09 2.86D-06. 119 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 1.38D-11 2.33D-07. 25 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 5.96D-14 1.75D-08. 6 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 2.07D-15 2.57D-09. 6 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 3.18D-14 1.01D-08. 4 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 6.78D-15 4.92D-09. 4 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 2.17D-14 9.32D-09. 1 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 1.40D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 957 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 1 8 16 1 1 1 1 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000097015 0.000119295 0.000110177 0.000055442 -0.000042568 -0.000162894 0.000011838 -0.000046118 -0.000011384 0.000008467 0.000008699 -0.000022697 -0.000197342 -0.000078275 0.000227567 0.000171721 -0.000009641 -0.000029419 -0.000225050 -0.000170255 -0.000081621 0.000106515 0.000077121 -0.000230168 -0.000034383 -0.000111050 0.000043337 0.000013181 0.000076285 0.000076918 -0.000124616 -0.000064207 -0.000067155 0.000064615 0.000062517 -0.000083500 0.000051301 -0.000040187 0.000063025 0.000044718 0.000092604 -0.000016892 0.000005306 0.000033663 -0.000039288 -0.000097468 -0.000050053 -0.000046212 0.000004734 -0.000025661 0.000014600 -0.000174781 -0.000112453 -0.000067379 0.000005417 0.000019256 0.000005749 0.000030792 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PT234827.700S 2025-12-25T06:48:26.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 24 25 32 35 36 37 38 40 42 C C C C O O O O C C C C C N C O S C C C C C C C 0.291722 -0.158639 0.322372 0.182801 -0.236076 -0.233863 -0.355993 -0.387904 0.097233 0.093185 0.093647 0.113432 0.212950 -0.095318 0.105443 -0.187474 0.078270 0.064971 0.154838 -0.037986 -0.086431 -0.007787 0.007861 -0.031252 -0.00000 -19.61643 -14.73244 -10.68791 -10.68693 -10.68649 -10.67493 -10.61123 -10.58320 -10.56591 -10.56248 -10.55792 -10.54659 -10.54058 -10.54025 -10.53837 -10.53794 -10.53779 -10.53750 -10.53555 -8.29941 -6.21872 -6.21632 -6.21423 -1.27120 -1.24772 -1.22584 -1.16671 -1.13733 -1.00030 -0.95766 -0.95024 -0.94153 -0.91307 -0.86050 -0.85467 -0.84193 -0.81006 -0.79438 -0.75910 -0.75644 -0.73431 -0.73328 -0.68689 -0.66746 -0.66351 -0.65650 -0.63149 -0.59973 -0.59299 -0.58451 -0.58163 -0.56876 -0.56039 -0.54247 -0.54121 -0.54029 -0.53719 -0.53005 -0.52765 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1.18004 1.18810 1.19954 1.20290 1.20868 1.21234 1.21892 1.22829 1.22969 1.23980 1.24592 1.25948 1.26971 1.27427 1.27939 1.28700 1.28973 1.31123 1.31558 1.31999 1.33258 1.33768 1.34860 1.35069 1.36754 1.37061 1.37553 1.38667 1.39707 1.40391 1.41038 1.41930 1.43222 1.44716 1.45023 1.45150 1.46706 1.47791 1.48128 1.49653 1.50610 1.51074 1.51577 1.51933 1.53626 1.53935 1.54122 1.55971 1.56071 1.56307 1.56728 1.58206 1.59241 1.59619 1.59973 1.60298 1.60584 1.61491 1.61780 1.62714 1.62950 1.63492 1.64364 1.64631 1.65168 1.65431 1.65966 1.66393 1.66739 1.67285 1.67690 1.67843 1.68761 1.69460 1.69938 1.70613 1.71317 1.71959 1.72588 1.72728 1.74221 1.74504 1.75528 1.76182 1.76749 1.76871 1.77820 1.77974 1.78882 1.79424 1.80084 1.81094 1.82335 1.83079 1.83539 1.84175 1.84751 1.85755 1.86070 1.87194 1.88105 1.88309 1.89983 1.90161 1.90528 1.92230 1.92450 1.93427 1.94120 1.94722 1.95677 1.96928 1.97326 1.97728 1.98521 1.99238 1.99802 2.00098 2.00500 2.00769 2.02379 2.02963 2.02996 2.03777 2.04919 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2.94134 2.94537 2.95283 2.96807 2.97752 2.98629 2.99518 3.00694 3.00838 3.01840 3.03035 3.04294 3.04602 3.05776 3.05945 3.06728 3.07313 3.07859 3.08912 3.09360 3.09958 3.10563 3.11933 3.12674 3.12983 3.13444 3.14077 3.15259 3.16088 3.16328 3.16970 3.17255 3.17506 3.17950 3.18563 3.19252 3.19805 3.20263 3.20645 3.21259 3.21994 3.22197 3.22487 3.22878 3.23056 3.24131 3.25141 3.25482 3.26404 3.27034 3.27744 3.28234 3.28750 3.29700 3.30247 3.30552 3.31201 3.31595 3.32044 3.32291 3.33125 3.33897 3.34261 3.35157 3.35300 3.35826 3.36184 3.36448 3.36856 3.37270 3.37814 3.38726 3.39203 3.39682 3.40534 3.41205 3.41513 3.42487 3.42645 3.43544 3.43819 3.45273 3.45422 3.45849 3.47259 3.47738 3.48895 3.49579 3.49989 3.50529 3.50657 3.51552 3.51586 3.51901 3.53024 3.54070 3.54783 3.55104 3.55697 3.56563 3.57032 3.58801 3.59830 3.60097 3.60471 3.61105 3.62024 3.62911 3.63376 3.63945 3.65013 3.68564 3.69008 3.69651 3.70575 3.71445 3.71900 3.73182 3.75893 3.76719 3.78316 3.79093 3.79620 3.80941 3.81368 3.81674 3.83000 3.84271 3.85491 3.87055 3.88336 3.89328 3.91017 3.91733 3.92333 3.93796 3.95563 3.96413 3.97473 3.99228 4.00906 4.01238 4.02120 4.03108 4.04307 4.05270 4.06522 4.07331 4.09267 4.09379 4.11254 4.11861 4.12874 4.13861 4.14279 4.15658 4.16378 4.18073 4.19118 4.20117 4.20804 4.21845 4.23083 4.23948 4.25722 4.27847 4.28130 4.29153 4.30725 4.31002 4.31690 4.31968 4.35610 4.36338 4.36944 4.37144 4.38533 4.40940 4.41869 4.43146 4.43545 4.45366 4.45891 4.47737 4.49841 4.52212 4.53746 4.54259 4.55362 4.58220 4.60007 4.62718 4.63897 4.65810 4.66457 4.67649 4.70045 4.73046 4.74017 4.74399 4.78808 4.81276 4.82112 4.83711 4.84335 4.85513 4.85905 4.87284 4.87896 4.88755 4.94517 4.96445 4.98641 5.00110 5.01702 5.06510 5.09811 5.10428 5.10940 5.15309 5.19973 5.20865 5.22078 5.26900 5.27335 5.27978 5.28934 5.31877 5.33192 5.33678 5.35580 5.37405 5.38640 5.44497 5.44540 5.45726 5.51020 5.51454 5.59131 5.61996 5.62666 5.63157 5.73151 5.73694 5.84826 5.87126 5.88046 5.90225 5.91232 5.94945 5.97034 5.98087 6.05241 6.09281 6.19756 6.23765 6.25726 6.28129 6.32868 6.38136 6.39208 6.39487 6.42199 6.43074 6.56905 6.60589 6.64771 6.65095 6.73346 6.75071 6.78819 6.79954 6.83934 6.85132 6.87639 6.89364 6.90989 6.99735 7.01918 7.08624 7.09353 7.12314 7.15922 7.23116 7.29510 7.32054 7.37359 7.42623 7.49130 9.01638 9.44508 9.58713 20.12081 22.38020 22.43488 22.50287 22.55877 22.56997 22.63688 22.70030 22.76924 22.80402 22.83622 22.89516 22.92300 22.98039 23.20856 23.35520 23.40463 23.74453 32.20721 44.18337 44.21034 44.48800 44.62672 44.63575 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C O O O O C C H H H C H H H C C H N C H O S H H H H H H C H H C C C C H C H C H H H 0.301299 -0.164179 0.324832 0.182268 -0.236566 -0.236571 -0.357044 -0.388780 0.110129 -0.396229 0.165685 0.165470 0.157233 -0.429043 0.173739 0.173456 0.177130 -0.282499 -0.168224 0.195430 -0.584083 -0.264443 0.193989 -0.190903 0.076932 0.253135 0.191641 0.177247 0.177088 0.233090 0.197630 -0.280858 0.182196 0.175066 0.163964 -0.211107 -0.264699 -0.171203 0.168687 -0.165231 0.168236 -0.191446 0.167293 0.162750 0.167492 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 295.399 26.215 296.773 -41.857 41.613 300.010 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4850 4.6896 2.5885 6.3905 -153.3597 -134.7878 -121.1981 -18.2269 -6.5207 16.1615 -16.9112 1.6608 15.2504 -18.2269 -6.5207 16.1615 -20.1897 85.1244 -35.4883 -41.4969 35.5817 25.2783 -42.9493 17.7714 39.0878 -5.4102 -2240.1715 -3067.0131 -3457.1376 537.9575 105.3359 571.0531 -335.5904 115.5195 -506.6835 -945.6638 -940.6801 -1053.3961 -101.2634 -46.3893 112.7992 0 -1489.5274719 4.948E-9 3.108E-6 -12.5730458,1.2347314,11.3383144,-13.5512476,-4.8479676,12.0156729 C01 [X(C17H21N1O5S1)] -1.3710922 1.8450449 1.0183991 0.000001912 0.000001463 0.000003585 0.000000890 -0.000000480 -0.000000446 0.000000855 -0.000000099 -0.000002331 0.000004730 0.000001706 -0.000000914 0.000004955 0.000001679 -0.000001664 0.000005380 0.000000127 0.000001522 0.000001246 0.000002044 0.000002276 0.000000894 -0.000000815 -0.000004313 -0.000002443 0.000000522 0.000000824 0.000006918 0.000002910 -0.000000588 0.000008156 0.000002826 -0.000002183 0.000008136 0.000003416 0.000000829 0.000006828 0.000002203 0.000000683 0.000005901 0.000002087 -0.000001611 0.000007004 0.000002796 -0.000000236 0.000006978 0.000002151 -0.000003275 0.000004505 0.000001506 -0.000001712 -0.000004729 -0.000002731 -0.000001976 -0.000004543 -0.000002294 0.000001752 -0.000005445 -0.000000798 0.000001876 -0.000006018 -0.000002387 -0.000000123 -0.000001908 -0.000000947 0.000002563 -0.000003234 -0.000001062 0.000003890 -0.000002130 -0.000001103 0.000000632 -0.000001788 -0.000000970 -0.000004624 -0.000005836 -0.000001929 0.000001450 -0.000005640 -0.000003152 -0.000004193 -0.000004479 -0.000000801 0.000003079 -0.000004278 -0.000000971 0.000004648 -0.000004534 -0.000002190 -0.000000517 -0.000006153 -0.000003401 -0.000002297 -0.000005118 -0.000002165 -0.000000832 -0.000003592 -0.000001751 -0.000000805 -0.000006640 -0.000002836 -0.000000099 -0.000002621 -0.000000328 0.000001510 0.000000542 0.000001205 0.000001905 -0.000001522 -0.000000100 -0.000001186 0.000000545 0.000003301 0.000002130 -0.000000083 0.000001073 0.000005049 -0.000000065 -0.000001034 -0.000001935 -0.000002863 -0.000001306 -0.000002360 0.000001507 -0.000000209 0.000000219 0.000003536 0.000001929 0.000003690 0.000000729 -0.000000524 -0.000003184 0.000003515 0.000001441 -0.000000708 330.2505999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8055,.8072,-1.2626;-.4446,.5409,-.5402;-1.2143,-.6419,-.8998;-.1315,-.5313,-3.0262;-.8702,-1.2582,-2.0504;.9788,.1042,-2.4083;1.7044,1.5315,-.9191;-2.1034,-1.1305,-.2425;-.8233,1.3308,.5403;.4359,-1.5534,-3.9793;-.3771,-2.0916,-4.4632;1.0355,-1.0519,-4.7367;1.0587,-2.2535,-3.424;-1.0208,.4929,-3.7074;-.4437,1.0245,-4.4622;-1.8541,-.0167,-4.1886;-1.4127,1.2135,-2.9897;-2.3933,2.3077,2.6705;-.2026,3.1802,1.9738;.2366,2.5888,2.7818;.8602,-.0247,3.213;1.8167,-.1231,2.1197;1.7268,.7705,1.4941;-.109,2.4062,.7644;-2.2169,.9183,1.5035;.9971,-.7815,3.8744;-3.4664,2.4804,2.7205;.4209,4.0464,1.7751;2.8215,-.0849,2.5467;-.09,-.1149,2.8682;-2.0531,1.9486,3.641;-1.633,3.5498,2.2652;-2.077,4.019,1.3861;-1.6596,4.2698,3.0834;1.7255,-1.3331,1.2086;2.6698,-1.4746,.1903;.7233,-2.2888,1.3221;2.6127,-2.5412,-.6921;3.45,-.7284,.0862;.661,-3.3611,.4365;-.0253,-2.2018,2.1001;1.6032,-3.4917,-.5719;3.3512,-2.6305,-1.4791;-.1324,-4.0913,.5359;1.5522,-4.3235,-1.2629; Gaussian 16 GINC-C312-124 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2505999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;35;36;37;38;40;42;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8055,.8072,-1.2626;-.4446,.5409,-.5402;-1.2143,-.6419,-.8998;-.1315,-.5313,-3.0262;-.8702,-1.2582,-2.0504;.9788,.1042,-2.4083;1.7044,1.5315,-.9191;-2.1034,-1.1305,-.2425;-.8233,1.3308,.5403;.4359,-1.5534,-3.9793;-.3771,-2.0916,-4.4632;1.0355,-1.0519,-4.7367;1.0587,-2.2535,-3.424;-1.0208,.4929,-3.7074;-.4437,1.0245,-4.4622;-1.8541,-.0167,-4.1886;-1.4127,1.2135,-2.9897;-2.3933,2.3077,2.6705;-.2026,3.1802,1.9738;.2366,2.5888,2.7818;.8602,-.0247,3.213;1.8167,-.1231,2.1197;1.7268,.7705,1.4941;-.109,2.4062,.7644;-2.2169,.9183,1.5035;.9971,-.7815,3.8744;-3.4664,2.4804,2.7205;.4209,4.0464,1.7751;2.8215,-.0849,2.5467;-.09,-.1149,2.8682;-2.0531,1.9486,3.641;-1.633,3.5498,2.2652;-2.077,4.019,1.3861;-1.6596,4.2698,3.0834;1.7255,-1.3331,1.2086;2.6698,-1.4746,.1903;.7233,-2.2888,1.3221;2.6127,-2.5412,-.6921;3.45,-.7284,.0862;.661,-3.3611,.4365;-.0253,-2.2018,2.1001;1.6032,-3.4917,-.5719;3.3512,-2.6305,-1.4791;-.1324,-4.0913,.5359;1.5522,-4.3235,-1.2629; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 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 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 23 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4682 1.3554 1.2044 1.4563 1.3911 1.3499 1.2088 1.4235 1.4207 1.5082 1.5179 2.5304 1.3102 1.7436 1.0885 1.0885 1.0892 1.0887 1.0888 1.0899 1.823 1.0881 1.0893 1.5117 1.0934 1.4389 1.0856 1.5059 1.456 1.0143 1.0148 1.0945 1.0924 1.5174 1.091 1.0902 1.3959 1.3895 1.3855 1.0846 1.3922 1.0831 1.3918 1.083 1.3863 1.0828 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 22 22 26 21 21 21 23 23 29 7 9 9 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 25 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 26 30 30 23 29 35 29 35 35 22 19 18 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.5126 127.1716 117.2348 118.4178 120.7297 120.6064 116.5226 125.6462 117.8031 109.629 106.4017 110.3727 106.4978 110.5628 113.2034 118.9111 119.9825 95.6113 116.7755 120.8179 122.376 109.5817 109.5613 109.177 109.2602 109.6247 109.6229 109.2713 109.327 111.1741 109.1404 108.9191 108.9796 104.2298 106.7926 113.9474 108.6295 112.2036 110.6511 107.7021 109.644 111.7914 103.7687 110.8845 112.6515 110.5239 110.7311 106.3563 108.6652 107.9601 117.7249 105.6932 107.6307 108.5368 142.3106 123.3499 104.5159 109.1446 111.3928 109.2192 109.6461 109.3026 108.1049 118.5655 122.8735 118.5406 120.9828 119.1373 119.8755 120.6719 120.1271 119.1994 120.0431 119.8837 120.0721 120.324 119.5919 120.0831 119.4373 120.2523 120.31 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 2 6 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 1 2 25 2 24 27 31 32 25 25 25 27 27 27 31 31 31 20 28 32 20 20 20 24 24 24 28 28 28 26 26 26 30 30 30 21 29 35 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 23 24 24 25 25 25 25 25 32 32 32 32 32 32 32 32 32 24 24 24 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 23 23 23 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 4 4 23 23 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 19 19 18 18 9 9 9 19 33 34 19 33 34 19 33 34 9 9 9 18 33 34 18 33 34 18 33 34 23 29 35 23 29 35 7 7 7 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 14.8001 -170.8648 -161.8119 12.5233 16.9288 -166.1072 43.4886 -133.0724 -13.2012 164.8199 172.4564 -9.5225 8.4365 -173.528 -177.3526 0.6829 -20.0683 161.7496 49.2579 164.0465 -72.7631 -47.7235 -162.4505 74.1839 61.594 -178.5416 -58.4811 178.4913 -61.6443 58.4162 -59.8059 60.0585 -179.881 -178.9255 -59.5378 60.8242 59.6057 178.9933 -60.6446 -59.7878 59.5998 179.9619 55.575 -167.6112 14.3864 -174.8313 3.092 139.5882 -105.5288 16.9584 -51.6238 69.5895 -171.0686 -169.774 -48.5607 70.7812 68.7219 -170.0648 -50.7229 70.4934 -173.3046 -52.1131 -50.1307 -172.4008 69.2624 70.0707 -52.1994 -170.5363 -174.1276 63.6023 -54.7345 -173.0166 -58.8352 64.3883 69.3892 -176.4294 -53.2058 -138.9356 105.4072 -10.4284 -177.2651 4.4049 59.6148 -118.7152 -54.3335 127.3365 -178.2933 0.9432 0.1102 179.3467 178.1309 -1.4044 -0.1996 -179.7349 0.0275 179.6459 -179.2034 0.4151 0.1527 -179.4862 179.6923 0.0533 -0.0772 179.6597 -179.695 0.042 -0.0118 -179.7486 179.6254 -0.1114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00079 0.00124 0.00235 0.00240 0.00312 0.00335 0.00483 0.00559 0.00582 0.00669 0.00823 0.01254 0.01462 0.01711 0.01757 0.01769 0.01803 0.02081 0.02419 0.02531 0.02674 0.02906 0.02972 0.03110 0.03158 0.03396 0.03487 0.03936 0.04270 0.04303 0.04349 0.04385 0.04461 0.04534 0.04617 0.04661 0.04776 0.04907 0.05194 0.06251 0.06387 0.07064 0.07720 0.08001 0.08144 0.09174 0.09553 0.10077 0.10129 0.10264 0.10676 0.11247 0.11316 0.11511 0.11735 0.12019 0.12187 0.12457 0.12597 0.12847 0.14315 0.14518 0.14578 0.15150 0.16193 0.17426 0.17664 0.17722 0.18241 0.18834 0.19045 0.19234 0.19459 0.19922 0.20456 0.20908 0.21348 0.21502 0.21903 0.24110 0.24940 0.25768 0.27717 0.28241 0.28660 0.29600 0.30339 0.30880 0.31092 0.31565 0.31889 0.32079 0.33537 0.33599 0.34125 0.34179 0.34358 0.34695 0.34831 0.34899 0.34989 0.35091 0.35126 0.35348 0.35458 0.35833 0.35962 0.36058 0.36270 0.36341 0.36518 0.36951 0.37767 0.38374 0.39647 0.42083 0.42489 0.43544 0.45157 0.45233 0.47884 0.48171 0.48352 0.52179 0.58452 0.70993 0.83656 0.86442 0.93499 Angle between quadratic step and forces= 82.15 degrees. 1 2 0.00029836 0.00000006 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.77443 2.56125 2.27593 2.75201 2.62871 2.55086 2.28429 2.68997 2.68465 2.85016 2.86848 4.78181 2.47596 3.29483 2.05699 2.05693 2.05832 2.05742 2.05752 2.05968 3.44506 2.05618 2.05846 2.85674 2.06622 2.71915 2.05144 2.84566 2.75140 1.91684 1.91772 2.06833 2.06439 2.86749 2.06161 2.06018 2.63791 2.62571 2.61823 2.04967 2.63084 2.04685 2.63004 2.04649 2.61971 2.04620 2.04569 2.01608 2.21956 2.04613 2.06678 2.10713 2.10498 2.03370 2.19294 2.05605 1.91339 1.85706 1.92637 1.85874 1.92968 1.97577 2.07539 2.09409 1.66873 2.03812 2.10867 2.13586 1.91256 1.91221 1.90550 1.90695 1.91331 1.91328 1.90714 1.90812 1.94035 1.90486 1.90100 1.90205 1.81915 1.86388 1.98876 1.89594 1.95832 1.93123 1.87976 1.91365 1.95113 1.81111 1.93530 1.96614 1.92901 1.93262 1.85627 1.89657 1.88426 2.05469 1.84469 1.87851 1.89432 2.48379 2.15286 1.82415 1.90493 1.94417 1.90623 1.91369 1.90769 1.88679 2.06936 2.14455 2.06892 2.11155 2.07934 2.09222 2.10612 2.09661 2.08042 2.09515 2.09237 2.09565 2.10005 2.08727 2.09585 2.08457 2.09880 2.09980 0.25831 -2.98215 -2.82415 0.21857 0.29546 -2.89912 0.75902 -2.32255 -0.23040 2.87665 3.00993 -0.16620 0.14724 -3.02863 -3.09539 0.01192 -0.35026 2.82306 0.85971 2.86315 -1.26996 -0.83293 -2.83530 1.29475 1.07502 -3.11614 -1.02069 3.11526 -1.07590 1.01955 -1.04381 1.04822 -3.13952 -3.12284 -1.03913 1.06158 1.04032 3.12402 -1.05845 -1.04349 1.04021 3.14093 0.96997 -2.92537 0.25109 -3.05138 0.05397 2.43627 -1.84183 0.29598 -0.90101 1.21457 -2.98571 -2.96312 -0.84754 1.23537 1.19942 -2.96819 -0.88528 1.23034 -3.02474 -0.90955 -0.87495 -3.00896 1.20886 1.22296 -0.91105 -2.97642 -3.03910 1.11007 -0.95530 -3.01971 -1.02687 1.12379 1.21107 -3.07927 -0.92862 -2.42488 1.83970 -0.18201 -3.09386 0.07688 1.04048 -2.07197 -0.94830 2.22244 -3.11180 0.01646 0.00192 3.13019 3.10897 -0.02451 -0.00348 -3.13697 0.00048 3.13541 -3.12769 0.00724 0.00267 -3.13263 3.13622 0.00093 -0.00135 3.13565 -3.13627 0.00073 -0.00021 -3.13720 3.13506 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00018 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00011 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -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 -0.00012 -0.00014 -0.00012 -0.00014 0.00012 0.00012 0.00028 0.00028 0.00006 0.00006 0.00008 0.00008 -0.00005 -0.00006 -0.00007 -0.00009 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 -0.00000 0.00001 -0.00019 -0.00021 0.00026 0.00027 0.00027 -0.00017 -0.00016 -0.00015 -0.00015 -0.00014 -0.00013 -0.00016 -0.00015 -0.00014 0.00015 0.00015 0.00015 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 0.00017 0.00017 0.00016 0.00015 0.00015 0.00015 0.00027 0.00028 0.00027 -0.00019 -0.00022 -0.00019 -0.00022 -0.00020 -0.00023 -0.00005 -0.00005 -0.00002 -0.00002 0.00006 0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00025 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 -0.00006 -0.00006 -0.00006 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 -0.00000 0.00001 -0.00019 -0.00021 0.00026 0.00027 0.00027 -0.00017 -0.00016 -0.00015 -0.00015 -0.00014 -0.00013 -0.00016 -0.00015 -0.00014 0.00015 0.00015 0.00015 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 0.00017 0.00017 0.00016 0.00015 0.00015 0.00015 0.00027 0.00028 0.00027 -0.00019 -0.00022 -0.00019 -0.00022 -0.00020 -0.00023 -0.00005 -0.00005 -0.00002 -0.00002 0.00006 0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 2.77444 2.56125 2.27593 2.75202 2.62872 2.55085 2.28429 2.68997 2.68464 2.85016 2.86848 4.78156 2.47596 3.29484 2.05699 2.05693 2.05832 2.05742 2.05752 2.05968 3.44504 2.05619 2.05846 2.85673 2.06622 2.71916 2.05144 2.84566 2.75140 1.91683 1.91772 2.06833 2.06439 2.86749 2.06161 2.06018 2.63791 2.62571 2.61823 2.04967 2.63084 2.04685 2.63004 2.04649 2.61971 2.04620 2.04569 2.01608 2.21957 2.04612 2.06678 2.10714 2.10497 2.03371 2.19294 2.05605 1.91338 1.85707 1.92636 1.85874 1.92968 1.97577 2.07539 2.09408 1.66855 2.03811 2.10866 2.13587 1.91256 1.91221 1.90549 1.90695 1.91332 1.91328 1.90714 1.90812 1.94035 1.90486 1.90100 1.90205 1.81914 1.86390 1.98874 1.89595 1.95833 1.93123 1.87975 1.91365 1.95112 1.81110 1.93533 1.96613 1.92901 1.93263 1.85627 1.89656 1.88425 2.05469 1.84470 1.87852 1.89433 2.48390 2.15290 1.82413 1.90492 1.94417 1.90624 1.91370 1.90768 1.88679 2.06936 2.14455 2.06892 2.11155 2.07934 2.09223 2.10612 2.09661 2.08042 2.09515 2.09236 2.09565 2.10005 2.08727 2.09585 2.08457 2.09880 2.09981 0.25819 -2.98230 -2.82427 0.21843 0.29558 -2.89900 0.75930 -2.32227 -0.23035 2.87671 3.01001 -0.16612 0.14719 -3.02870 -3.09546 0.01183 -0.35025 2.82307 0.85970 2.86314 -1.26996 -0.83299 -2.83536 1.29469 1.07501 -3.11615 -1.02070 3.11525 -1.07590 1.01955 -1.04382 1.04821 -3.13952 -3.12284 -1.03913 1.06158 1.04032 3.12402 -1.05845 -1.04350 1.04021 3.14093 0.96965 -2.92537 0.25110 -3.05158 0.05376 2.43654 -1.84155 0.29625 -0.90118 1.21441 -2.98586 -2.96327 -0.84768 1.23523 1.19926 -2.96834 -0.88542 1.23049 -3.02459 -0.90939 -0.87501 -3.00903 1.20879 1.22290 -0.91112 -2.97649 -3.03915 1.11001 -0.95536 -3.01954 -1.02670 1.12395 1.21122 -3.07912 -0.92847 -2.42461 1.83998 -0.18174 -3.09405 0.07666 1.04029 -2.07219 -0.94850 2.22221 -3.11186 0.01641 0.00190 3.13017 3.10903 -0.02446 -0.00346 -3.13695 0.00048 3.13542 -3.12769 0.00725 0.00266 -3.13264 3.13623 0.00092 -0.00133 3.13566 -3.13625 0.00073 -0.00022 -3.13721 3.13505 -0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000002 0.001071 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.506024e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 21 22 22 22 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 23 24 25 11 12 13 15 16 17 25 27 31 32 20 24 28 32 22 26 30 23 29 35 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4682 1.3554 1.2044 1.4563 1.3911 1.3499 1.2088 1.4235 1.4207 1.5082 1.5179 2.5304 1.3102 1.7436 1.0885 1.0885 1.0892 1.0887 1.0888 1.0899 1.823 1.0881 1.0893 1.5117 1.0934 1.4389 1.0856 1.5059 1.456 1.0143 1.0148 1.0945 1.0924 1.5174 1.091 1.0902 1.3959 1.3895 1.3855 1.0846 1.3922 1.0831 1.3918 1.083 1.3863 1.0828 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 25 25 25 27 27 31 20 20 20 24 24 28 22 22 26 21 21 21 23 23 29 7 9 9 18 18 18 19 19 33 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 25 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 27 31 32 31 32 32 24 28 32 28 32 32 26 30 30 23 29 35 29 35 35 22 19 18 19 33 34 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.5126 127.1716 117.2348 118.4178 120.7297 120.6064 116.5226 125.6462 117.8031 109.629 106.4017 110.3727 106.4978 110.5628 113.2034 118.9111 119.9825 95.6113 116.7755 120.8179 122.376 109.5817 109.5613 109.177 109.2602 109.6247 109.6229 109.2713 109.327 111.1741 109.1404 108.9191 108.9796 104.2298 106.7926 113.9474 108.6295 112.2036 110.6511 107.7021 109.644 111.7914 103.7687 110.8845 112.6515 110.5239 110.7311 106.3563 108.6652 107.9601 117.7249 105.6932 107.6307 108.5368 142.3106 123.3499 104.5159 109.1446 111.3928 109.2192 109.6461 109.3026 108.1049 118.5655 122.8735 118.5406 120.9828 119.1373 119.8755 120.6719 120.1271 119.1994 120.0431 119.8837 120.0721 120.324 119.5919 120.0831 119.4373 120.2523 120.31 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 2 6 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 1 2 25 2 24 27 31 32 25 25 25 27 27 27 31 31 31 20 28 32 20 20 20 24 24 24 28 28 28 26 26 26 30 30 30 21 29 35 21 21 23 23 29 29 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 23 24 24 25 25 25 25 25 32 32 32 32 32 32 32 32 32 24 24 24 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 23 23 23 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 4 4 23 23 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 19 19 18 18 9 9 9 19 33 34 19 33 34 19 33 34 9 9 9 18 33 34 18 33 34 18 33 34 23 29 35 23 29 35 7 7 7 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 14.8001 -170.8648 -161.8119 12.5233 16.9288 -166.1072 43.4886 -133.0724 -13.2012 164.8199 172.4564 -9.5225 8.4365 -173.528 -177.3526 0.6829 -20.0683 161.7496 49.2579 164.0465 -72.7631 -47.7235 -162.4505 74.1839 61.594 -178.5416 -58.4811 178.4913 -61.6443 58.4162 -59.8059 60.0585 -179.881 -178.9255 -59.5378 60.8242 59.6057 178.9933 -60.6446 -59.7878 59.5998 179.9619 55.575 -167.6112 14.3864 -174.8313 3.092 139.5882 -105.5288 16.9584 -51.6238 69.5895 -171.0686 -169.774 -48.5607 70.7812 68.7219 -170.0648 -50.7229 70.4934 -173.3046 -52.1131 -50.1307 -172.4008 69.2624 70.0707 -52.1994 -170.5363 -174.1276 63.6023 -54.7345 -173.0166 -58.8352 64.3883 69.3892 -176.4294 -53.2058 -138.9356 105.4072 -10.4284 -177.2651 4.4049 59.6148 -118.7152 -54.3335 127.3365 -178.2933 0.9432 0.1102 179.3467 178.1309 -1.4044 -0.1996 -179.7349 0.0275 179.6459 -179.2034 0.4151 0.1527 -179.4862 179.6923 0.0533 -0.0772 179.6597 -179.695 0.042 -0.0118 -179.7486 179.6254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 45 45 45 1.00e+00 60 F 0.000000 1.468167 0.000000 2.512242 1.456303 0.000000 2.404109 2.725367 2.388778 0.000000 2.773939 2.387171 1.349855 1.423470 0.000000 1.355356 2.388857 2.764455 1.420657 2.324479 0.000000 1.204369 2.396403 3.639060 3.473508 3.961167 2.186675 0.000000 3.641022 2.373563 1.208792 3.463563 2.192133 3.964240 4.694976 0.000000 2.485504 1.391053 2.473594 4.082423 3.662965 3.666998 2.925581 2.882667 0.000000 3.617893 4.121659 3.610675 1.508241 2.348089 2.347343 4.526601 4.537614 5.507338 0.000000 4.477272 4.724929 3.937121 2.135440 2.599939 3.298891 5.479104 4.660331 6.078514 1.088510 0.000000 3.946985 4.726353 4.466765 2.135162 3.300132 2.600210 4.657859 5.482428 6.081118 1.088482 1.775189 0.000000 3.755460 4.287699 3.759684 2.130836 2.568654 2.568359 4.584482 4.624010 5.666121 1.089216 1.779788 1.779746 0.000000 3.067807 3.219566 3.034468 1.517935 2.415534 2.416038 4.034872 3.976573 4.334124 2.526452 2.768654 2.770303 3.456469 0.000000 3.441641 3.951657 4.007665 2.140177 3.348067 2.662475 4.174275 5.020399 5.026210 2.766303 3.116894 2.564242 3.752385 1.088739 0.000000 4.038994 3.950699 3.408256 2.140924 2.661057 3.348003 5.074332 4.107833 5.024016 2.765716 2.561757 3.118071 3.751293 1.088791 1.774309 0.000000 2.840479 2.718378 2.801690 2.165009 2.699224 2.699593 3.755608 3.676742 3.580815 3.471570 3.763994 3.765378 4.279727 1.089934 1.772798 1.773509 0.000000 5.287090 4.150646 4.778818 6.754849 6.109193 6.482386 5.502592 4.515609 2.820796 8.193366 8.620305 8.826717 8.358419 6.771650 7.504824 7.262235 5.847799 0.000000 4.137803 3.653024 4.887680 6.227337 6.028188 5.482737 3.837080 5.206430 2.420753 7.632342 8.322127 8.029589 7.762168 6.337749 6.791619 7.135934 5.474327 2.458871 0.000000 4.455923 3.961545 5.108509 6.603285 6.274938 5.801910 4.119353 5.334321 2.780280 7.931554 8.647207 8.391764 7.914272 6.934278 7.442106 7.729517 6.158077 2.647185 1.093399 0.000000 4.552589 4.013584 4.647534 6.337743 5.676185 5.624058 4.495369 4.684637 3.437258 7.365136 8.045350 8.017702 7.004011 7.190152 7.855507 7.883549 6.721041 4.039761 3.596747 2.721278 0.000000 3.650752 3.553790 4.309732 5.517423 5.089002 4.610523 3.461845 4.686357 3.402622 6.414814 7.212716 6.962998 5.987132 6.510488 7.053184 7.299339 6.190424 4.892467 3.874322 3.207742 1.455976 0.000000 2.906808 2.984269 4.046689 5.057728 4.839794 4.028967 2.530425 4.615140 2.779617 6.084787 6.936009 6.528567 5.811936 5.889162 6.344489 6.762754 5.491522 4.552105 3.123921 2.680498 2.082750 1.094515 0.000000 2.738917 2.300837 3.644447 4.795585 4.682961 4.068002 2.624372 4.183227 1.310223 6.202973 6.901468 6.597760 6.373236 4.948656 5.416431 5.783349 4.149131 2.976767 1.438915 2.054941 3.583864 3.455745 2.564705 0.000000 4.098579 2.731317 3.035616 5.193054 4.379554 5.116384 4.649818 2.694220 1.743552 6.573149 6.931533 7.307514 6.713352 5.363280 6.224465 5.779680 4.574075 1.823048 3.065087 3.231743 3.644212 4.211198 3.946417 2.683871 0.000000 5.380491 4.828659 5.263355 6.996724 6.230371 6.344904 5.369138 5.165608 4.346459 7.911452 8.551118 8.615459 7.445625 7.948602 8.650785 8.586369 7.543395 4.742034 4.554818 3.623659 1.014346 2.045565 2.933764 4.588744 4.340538 0.000000 6.075682 4.850290 5.284600 7.294940 6.593821 7.191047 6.394038 4.865766 3.613964 8.739867 9.058324 9.399707 8.979997 7.158827 7.927565 7.521255 6.199083 1.088086 3.420524 3.705080 5.023750 5.920365 5.603287 3.886406 2.341502 5.647516 0.000000 4.457289 4.289275 5.639917 6.656730 6.666304 5.775196 3.902590 6.102657 3.232104 8.029276 8.787961 8.292976 8.192973 6.690539 6.984392 7.566264 5.838672 3.427051 1.085575 1.781025 4.339857 4.410360 3.537701 1.998122 4.100786 5.295968 4.296203 0.000000 4.401267 4.537409 5.336365 6.322697 6.011593 5.290000 3.984034 5.755645 4.394802 7.101861 7.962286 7.561310 6.592420 7.362869 7.811339 8.199396 7.089864 5.738799 4.487088 3.726363 2.072241 1.092430 1.743043 4.239069 5.242150 2.361460 6.793303 4.839990 0.000000 4.326159 3.488977 3.967318 5.909185 5.109640 5.388139 4.502616 3.842076 2.836688 7.016640 7.598682 7.744629 6.744212 6.668924 7.426803 7.274574 6.150517 3.348614 3.416163 2.724705 1.014815 2.048357 2.443873 3.283589 2.730155 1.624350 4.261208 4.332658 2.929315 0.000000 5.789663 4.695934 5.294642 7.368454 6.638899 7.013508 5.923446 4.956307 3.392411 8.747993 9.209330 9.419629 8.789480 7.562036 8.312981 8.074903 6.702006 1.089292 2.778693 2.527992 3.544664 4.645631 4.503839 3.502011 2.378551 4.100172 1.768540 3.742106 5.393922 2.951129 0.000000 5.090539 4.282092 5.269060 6.849002 6.505633 6.366778 5.034989 5.330592 2.924827 8.325611 8.869910 8.793398 8.560962 6.737342 7.283455 7.376960 5.755072 1.511722 1.505859 2.164623 4.459997 5.041002 4.427965 2.425480 2.801083 5.316655 2.170814 2.169155 5.756095 4.021755 2.152526 0.000000 5.063602 4.298001 5.262477 6.630128 6.412082 6.249917 5.079382 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6.072713 7.073951 5.672858 5.347573 4.120571 2.677539 2.683018 4.790800 6.069099 4.513356 8.066781 5.901357 2.619815 4.543938 7.077257 6.991991 7.401038 7.750718 2.144633 1.084639 3.375988 2.143173 0.000000 4.503665 4.171569 3.563241 4.541559 3.598825 4.494724 5.183048 3.616400 4.922249 4.776784 5.166893 5.677570 4.035889 5.903737 6.667189 6.237177 6.079968 6.815782 6.774794 6.409561 4.345139 3.828047 4.396019 5.827693 5.266318 4.311255 7.508372 7.531295 4.455875 4.124945 6.769673 7.507840 7.928746 8.403744 2.417090 2.766746 1.392179 2.399011 3.851334 0.000000 4.588280 3.830077 3.584222 5.392636 4.339484 5.162554 5.103389 3.309683 3.943267 6.131235 6.573725 7.013545 5.629689 6.479206 7.324477 6.904131 6.284526 5.125254 5.386382 4.845934 2.600414 2.777474 3.503064 4.798372 3.859303 2.492110 5.843754 6.272494 3.575592 2.224697 4.869517 5.974361 6.589241 6.746846 2.148164 3.382218 1.083148 3.856253 4.278366 2.140717 0.000000 4.426555 4.522893 4.020904 4.218580 3.645891 4.085703 5.036225 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8.873010 3.392935 3.849504 2.144630 3.383239 4.934067 1.082801 2.455305 2.144551 4.281339 0.000000 5.184738 5.307676 4.619468 4.508217 3.985486 4.609216 5.867026 4.959787 6.392652 4.037102 4.352619 4.799693 3.032921 5.982756 6.543702 6.221808 6.513843 8.660895 8.358255 8.116070 6.244357 5.399590 5.794873 7.222015 7.023894 6.264690 9.345952 8.975711 5.838704 6.121689 8.739899 9.196836 9.475524 10.151411 3.883425 3.387782 3.392575 2.151040 4.283284 2.146724 4.277860 1.082535 2.479805 2.475382 0.000000 0.3321268 0.2102104 0.1737716 1 -1489.52747189 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.37D+02 3.53D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 1.48D+01 3.66D-01. 135 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 3.43D-01 5.29D-02. 135 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 4.26D-03 5.77D-03. 135 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 4.14D-05 5.36D-04. 135 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 3.65D-07 4.11D-05. 118 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 2.14D-09 3.44D-06. 26 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 9.45D-12 2.31D-07. 3 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 4.19D-14 1.25D-08. 3 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 1.10D-14 9.46D-09. 2 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 1.70D-14 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 962 with 138 vectors. Isotropic polarizability for W= 0.000000 320.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.38533 4.40940 4.41869 4.43146 4.43545 4.45366 4.45891 4.47737 4.49841 4.52212 4.53746 4.54259 4.55362 4.58220 4.60007 4.62718 4.63897 4.65810 4.66457 4.67649 4.70045 4.73046 4.74017 4.74399 4.78808 4.81276 4.82112 4.83711 4.84335 4.85513 4.85905 4.87284 4.87896 4.88755 4.94517 4.96445 4.98641 5.00110 5.01702 5.06510 5.09811 5.10428 5.10940 5.15309 5.19973 5.20865 5.22078 5.26900 5.27335 5.27978 5.28934 5.31877 5.33192 5.33678 5.35580 5.37405 5.38640 5.44497 5.44540 5.45726 5.51020 5.51454 5.59131 5.61996 5.62666 5.63157 5.73151 5.73694 5.84826 5.87126 5.88046 5.90225 5.91232 5.94945 5.97034 5.98087 6.05241 6.09281 6.19756 6.23765 6.25726 6.28129 6.32868 6.38136 6.39208 6.39487 6.42199 6.43074 6.56905 6.60589 6.64771 6.65095 6.73346 6.75070 6.78819 6.79954 6.83934 6.85132 6.87639 6.89364 6.90989 6.99735 7.01918 7.08624 7.09353 7.12314 7.15922 7.23116 7.29511 7.32054 7.37359 7.42623 7.49130 9.01638 9.44508 9.58713 20.12081 22.38020 22.43488 22.50287 22.55877 22.56997 22.63688 22.70030 22.76924 22.80402 22.83622 22.89516 22.92300 22.98039 23.20856 23.35520 23.40463 23.74454 32.20721 44.18337 44.21034 44.48800 44.62672 44.63575 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C O O O O C C H H H C H H H C C H N C H O S H H H H H H C H H C C C C H C H C H H H 0.301300 -0.164178 0.324832 0.182269 -0.236566 -0.236570 -0.357045 -0.388781 0.110127 -0.396229 0.165685 0.165469 0.157233 -0.429043 0.173739 0.173456 0.177130 -0.282498 -0.168224 0.195430 -0.584083 -0.264442 0.193989 -0.190903 0.076932 0.253135 0.191641 0.177247 0.177088 0.233090 0.197630 -0.280858 0.182197 0.175066 0.163963 -0.211107 -0.264699 -0.171202 0.168687 -0.165231 0.168237 -0.191446 0.167293 0.162750 0.167492 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 24 25 32 35 36 37 38 40 42 C C C C O O O O C C C C C N C O S C C C C C C C 0.301300 -0.164178 0.324832 0.182269 -0.236566 -0.236570 -0.357045 -0.388781 0.110127 0.092159 0.095281 0.106773 0.204453 -0.097858 0.106635 -0.190903 0.076932 0.076405 0.163963 -0.042420 -0.096462 -0.003909 -0.002481 -0.023954 0.00000 302.514 13.647 317.126 -50.704 65.751 341.242 294.829 28.098 294.451 -41.014 41.451 303.464 -6.6959 -0.0004 0.0016 0.0016 5.1253 7.2854 17.5092 34.7634 43.4856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6219 34.4232 43.4598 49.0326 53.9606 64.9186 74.6339 88.0217 106.5809 110.2082 125.1212 144.9130 152.9929 159.2744 218.5555 223.3482 241.8553 252.8575 257.1260 272.4665 299.3357 303.1751 330.7031 351.8905 355.9503 392.3639 416.5261 420.6836 423.0628 430.7937 476.4277 481.5378 511.3171 523.0100 578.7868 592.4295 612.0182 632.1428 635.4363 664.0058 665.6818 690.9455 717.9744 742.5943 746.9310 789.6566 825.5523 855.9082 871.1923 874.9361 885.4746 903.6037 922.9243 924.4688 954.4255 959.2161 963.5506 981.0016 1007.8276 1019.3805 1023.2847 1025.6420 1037.7033 1058.5331 1062.1304 1073.8424 1086.7340 1100.5501 1103.9630 1135.4348 1171.4674 1188.4057 1196.6181 1202.6259 1211.1181 1220.7835 1225.8522 1250.0011 1258.0488 1296.8157 1308.2077 1309.6168 1319.1022 1342.4389 1350.2325 1366.4035 1388.5562 1390.2587 1397.2642 1412.3230 1420.7859 1439.9644 1469.8870 1470.1632 1474.1162 1474.8186 1482.8848 1488.0771 1490.5394 1493.2064 1494.3229 1522.9829 1540.5261 1650.9767 1655.8693 1675.2698 1762.2371 1809.7097 3064.2801 3075.0544 3081.4780 3086.8284 3089.0431 3098.8084 3099.0073 3140.1611 3160.0075 3162.1901 3170.2134 3173.1421 3177.0417 3178.4355 3185.0614 3196.8014 3204.3913 3211.5319 3222.9188 3512.9646 3587.6882 5.6569 4.6759 4.2753 4.2072 4.6359 5.1605 4.2897 4.7963 6.1815 3.5991 6.1418 4.6974 5.4447 4.6514 2.2033 1.0196 3.5201 5.4335 1.2501 6.6320 3.5372 3.3761 2.3095 1.7814 1.6234 3.5894 3.2978 3.2997 4.2207 6.9997 2.5574 3.7117 8.8103 5.3425 3.8062 3.4762 5.1971 6.3954 7.8735 4.7901 5.7834 4.6827 2.2762 1.3427 10.2251 3.7834 11.4754 2.9226 1.7519 1.2626 1.3134 3.0361 1.6777 2.7414 1.4865 1.4393 2.7289 2.4428 1.3808 5.6865 1.3508 1.3152 2.7482 2.9877 2.2228 1.6078 2.5206 2.0952 3.3082 2.1260 1.1418 1.2364 3.2431 1.1200 1.3862 1.9388 2.6726 3.1700 2.7380 2.5774 1.3451 3.2647 1.7204 3.1867 1.6450 2.4582 1.2056 1.3631 1.6510 1.4442 1.3136 2.1544 1.0421 1.2175 1.2711 1.2147 1.0941 1.2294 1.3155 2.2338 1.0663 1.2271 2.3159 1.1638 4.4642 5.9288 12.9444 12.8995 1.0605 1.0696 1.0349 1.0349 1.0613 1.1027 1.0602 1.1032 1.1071 1.1033 1.1041 1.1042 1.1037 1.1005 1.0879 1.0862 1.0904 1.0940 1.0983 1.0500 1.0924 0.0008 0.0033 0.0048 0.0060 0.0080 0.0128 0.0141 0.0219 0.0414 0.0258 0.0567 0.0581 0.0751 0.0695 0.0620 0.0300 0.1213 0.2047 0.0487 0.2901 0.1867 0.1828 0.1488 0.1300 0.1212 0.3256 0.3371 0.3441 0.4451 0.7654 0.3420 0.5071 1.3571 0.8610 0.7512 0.7188 1.1469 1.5057 1.8731 1.2443 1.5100 1.3171 0.6913 0.4362 3.3611 1.3900 4.6080 1.2614 0.7834 0.5694 0.6067 1.4606 0.8420 1.3804 0.7978 0.7803 1.4927 1.3851 0.8263 3.4815 0.8334 0.8152 1.7436 1.9724 1.4774 1.0924 1.7539 1.4952 2.3755 1.6148 0.9232 1.0288 2.7360 0.9544 1.1980 1.7024 2.3663 2.9183 2.5531 2.5538 1.3563 3.2990 1.7637 3.3836 1.7670 2.7042 1.3696 1.5523 1.8991 1.6972 1.5624 2.6319 1.3265 1.5504 1.6274 1.5567 1.4174 1.6039 1.7220 2.9345 1.4029 1.6770 3.2382 1.8690 7.2118 9.8036 23.6842 24.8910 5.8670 5.9590 5.7897 5.8097 5.9669 6.2390 5.9993 6.4091 6.5132 6.5002 6.5380 6.5507 6.5639 6.5502 6.5026 6.5405 6.5968 6.6479 6.7216 7.6347 8.2844 0.9130 3.2032 8.0967 1.4234 0.9386 5.0655 4.8774 0.2467 0.3603 1.5363 0.6156 0.5810 7.0199 6.1882 2.6074 0.0004 4.2082 23.2005 0.7091 5.3546 4.1791 4.2497 25.1151 44.1175 72.3189 0.0496 1.4978 10.0136 2.3330 10.6516 27.0948 6.2651 15.4121 10.1683 12.0637 8.4111 33.0879 0.0766 7.8913 3.4809 26.1275 3.0880 35.4155 81.9157 34.8354 38.5781 90.4522 42.5831 51.1866 0.9151 8.0951 87.1120 252.7638 19.9112 0.5681 7.6675 60.7055 9.0638 0.0401 0.2751 0.2510 0.3603 159.5393 42.5475 2.0916 19.6526 50.5658 17.1634 156.4123 0.4176 0.6706 2.2795 471.1420 0.3856 35.5858 9.9398 4.4268 331.0319 363.0486 198.5580 307.0688 21.0293 209.7675 217.4939 3.4670 111.7571 21.2451 37.8479 20.3065 52.2753 55.8325 664.5316 0.9034 199.0143 299.5941 279.8523 27.0143 180.0803 183.2645 24.4030 6.3665 157.0049 18.2861 42.2599 1.6781 8.8526 1272.7334 209.0125 25.1519 17.7981 6.8175 7.3287 11.1860 12.1006 7.6112 8.7187 3.5139 21.9381 1.5732 9.6804 14.7682 13.3874 6.4561 1.4729 5.9103 29.4881 16.8892 7.4530 32.3995 -0.01 -0.01 0.06 -0.01 0.01 0.06 -0.02 0.01 0.08 -0.02 -0.03 0.08 -0.02 -0.02 0.09 -0.01 -0.03 0.07 -0.01 -0.01 0.05 -0.02 0.02 0.09 -0.02 0.04 0.04 -0.02 -0.05 0.10 -0.03 -0.05 0.10 -0.02 -0.06 0.09 -0.02 -0.05 0.10 -0.01 -0.04 0.07 -0.00 -0.05 0.06 -0.01 -0.04 0.08 -0.00 -0.02 0.06 -0.12 0.17 -0.08 -0.01 0.02 0.05 -0.11 -0.01 0.08 -0.07 -0.09 -0.11 -0.00 -0.07 -0.06 0.03 -0.06 -0.04 0.02 0.01 0.06 -0.09 0.12 -0.02 -0.12 -0.12 -0.13 -0.11 0.23 -0.19 0.06 -0.02 0.09 -0.03 -0.08 0.01 -0.05 -0.07 -0.17 -0.23 0.18 -0.04 -0.01 0.11 -0.05 0.08 0.13 -0.09 -0.02 0.13 -0.07 0.05 -0.06 -0.08 0.10 -0.04 -0.04 0.05 -0.07 -0.15 0.16 -0.03 -0.05 0.10 -0.03 0.01 0.11 -0.06 -0.16 0.01 -0.08 -0.18 0.16 -0.04 -0.11 0.20 -0.02 -0.01 0.11 -0.06 -0.21 0.20 -0.03 -0.12 -0.02 -0.06 -0.01 -0.04 -0.01 -0.03 -0.08 0.02 -0.04 -0.02 -0.06 -0.01 -0.07 -0.02 -0.02 -0.01 -0.09 0.01 -0.02 -0.07 -0.01 -0.13 0.06 -0.06 -0.02 -0.02 -0.02 -0.02 -0.10 0.03 -0.03 -0.09 0.02 0.01 -0.14 0.03 -0.06 -0.11 0.06 0.04 -0.04 -0.06 0.08 -0.08 -0.05 0.04 -0.02 -0.07 0.05 -0.01 -0.08 0.10 -0.06 0.08 0.07 -0.05 -0.00 0.11 -0.07 -0.04 -0.05 -0.01 0.06 -0.03 0.04 0.07 -0.04 0.05 0.09 0.00 -0.03 -0.02 -0.01 -0.00 0.00 -0.06 -0.04 0.02 0.11 -0.04 0.17 0.06 -0.05 -0.02 -0.04 0.05 0.08 -0.04 0.00 0.04 0.17 -0.11 0.04 0.09 -0.05 0.09 0.04 -0.01 0.13 0.14 -0.08 0.11 0.01 0.06 0.03 0.11 0.04 0.13 -0.06 0.12 -0.11 0.14 0.07 0.09 0.18 -0.01 0.24 -0.03 0.16 -0.15 -0.14 0.14 -0.18 0.07 0.14 -0.06 0.22 0.05 0.16 -0.09 0.21 -0.27 0.09 0.16 -0.09 -0.02 0.07 -0.00 -0.03 0.06 -0.01 -0.00 0.04 0.00 0.08 -0.05 0.04 0.06 -0.01 0.05 0.04 0.01 0.04 -0.06 0.13 -0.02 -0.03 0.07 -0.02 -0.03 0.06 -0.01 0.14 -0.09 0.12 0.17 -0.14 0.12 0.16 -0.12 0.12 0.13 -0.05 0.19 0.08 -0.11 -0.06 0.10 -0.14 -0.07 0.11 -0.16 -0.06 0.04 -0.08 -0.11 0.11 -0.09 0.15 -0.00 0.06 -0.00 0.10 0.07 -0.05 -0.04 0.03 -0.11 -0.05 0.01 -0.11 -0.06 -0.00 -0.13 -0.06 0.08 -0.02 -0.01 0.02 0.02 -0.01 0.06 -0.07 0.11 -0.13 0.31 -0.07 0.10 -0.05 -0.05 0.03 -0.12 -0.04 -0.02 -0.09 0.25 -0.14 0.08 0.00 -0.03 0.14 -0.10 -0.01 0.20 0.05 -0.07 0.17 -0.04 -0.01 -0.08 -0.05 -0.03 -0.09 -0.03 -0.03 -0.04 -0.03 -0.07 -0.04 -0.07 -0.02 -0.12 -0.01 -0.06 0.00 -0.02 -0.02 -0.04 -0.01 -0.09 0.00 -0.03 -0.08 -0.04 0.01 -0.08 0.04 0.01 -0.12 0.04 -0.01 0.01 0.03 -0.01 0.00 0.02 -0.02 0.01 -0.01 0.02 0.02 0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 -0.02 0.02 0.04 -0.03 0.01 -0.03 -0.02 -0.01 0.02 0.02 0.02 0.01 0.03 0.03 -0.01 0.05 0.02 0.03 0.00 0.01 0.02 0.04 0.04 -0.00 0.07 0.03 0.01 0.05 0.05 -0.02 0.04 0.03 -0.00 -0.09 -0.01 -0.02 -0.09 0.02 0.01 -0.09 0.05 0.04 0.22 0.08 -0.03 0.14 0.03 -0.09 0.10 0.01 -0.11 -0.04 -0.00 0.03 -0.01 -0.04 0.03 0.20 0.05 -0.06 -0.09 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