Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 23-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 346.27299999999974 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;26;27;28;29;31;33;37;39;43;1;42;47;9;11;13;14;15;21;24;25;30;32;34;35;36;38;40;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0H0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3429,1.7072,-.7631;-1.117,.7528,-1.1566;.299,1.7803,.4497;-.5393,-1.0598,.4693;-.9346,-2.3489,1.1078;-1.6798,-3.3134,.4136;-.564,-2.6117,2.4356;-2.0522,-4.5041,1.0342;-1.9531,-3.1421,-.6301;-.9431,-3.7996,3.0574;.0108,-1.8694,2.9952;-1.6877,-4.7498,2.3582;-2.6246,-5.2484,.4759;-.6563,-3.9823,4.0955;-1.9802,-5.6836,2.8438;1.2747,.6768,.7125;2.6722,1.0496,1.0293;3.2476,2.1832,.4373;3.4639,.2866,1.9013;4.5695,2.5325,.699;2.6614,2.7959,-.2523;4.7824,.6436,2.1623;5.3624,1.7725,1.567;4.9946,3.4161,.2154;5.3746,.0349,2.8513;-1.7528,.8925,-2.4987;-2.1835,-.2293,-3.221;-1.901,2.1665,-3.0657;-2.7485,-.0786,-4.4862;-2.0586,-1.2317,-2.8058;-2.4707,2.3156,-4.3264;-1.5702,3.0386,-2.4983;-2.8957,1.1929,-5.0399;-3.0715,-.9607,-5.0435;-2.5882,3.3137,-4.7544;-3.3428,1.3104,-6.0298;.813,-.5975,.7539;1.5109,-1.3806,1.0635;-1.4119,-.4399,-.3767;-2.3798,-.9126,-.5563;6.3711,2.0517,1.7893;2.9108,-.8589,2.5546;3.8417,-1.3532,3.521;4.7265,-1.6915,3.0234;4.0945,-.5706,4.2055;3.4006,-2.1673,4.0572;.1433,2.7467,1.2405;-.1478,3.5187,.7497; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/AKS/H-664.log nprocshared=44 mem=120GB chk=h664.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 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 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 26 26 27 27 28 28 29 29 31 31 33 37 39 42 43 43 43 47 2 3 26 39 16 47 5 37 39 6 7 8 9 10 11 12 13 12 14 15 17 37 18 19 20 21 22 42 23 24 23 25 41 27 28 29 30 31 32 33 34 33 35 36 38 40 43 44 45 46 48 1.2903 1.3742 1.4917 1.4552 1.4962 1.2584 1.4919 1.4572 1.3644 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4806 1.3561 1.4024 1.4034 1.3921 1.093 1.3907 1.43 1.3999 1.0932 1.4018 1.0935 1.07 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 1.43 1.07 1.07 1.07 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 1 1 26 1 1 16 5 5 37 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 4 4 16 2 2 4 19 42 42 42 44 44 45 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 39 39 39 42 43 43 43 43 43 43 47 3 26 39 39 16 47 47 37 39 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 37 37 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 41 41 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 16 38 38 4 40 40 43 44 45 46 45 46 46 48 126.069 117.4427 124.3553 118.2014 114.8601 122.5247 122.4604 115.8759 119.2425 124.786 121.5408 119.7876 118.6708 120.6072 119.8652 119.5135 120.6659 119.7397 119.5831 120.2221 119.6456 120.1306 120.1514 119.6843 120.1642 119.6782 120.1667 120.1546 117.8645 118.4516 123.4646 120.0331 121.9058 118.0547 120.8721 119.9609 119.1597 120.7916 120.0769 119.1206 121.2065 119.2659 119.5275 121.2854 119.2595 119.4535 117.7874 121.404 120.7946 121.3008 119.5927 119.0941 120.3748 120.2304 119.381 120.4554 118.9223 120.6202 120.1127 119.7165 120.1703 120.0931 119.7952 120.1113 119.8689 120.0608 120.0702 127.4525 114.8551 117.6641 125.1096 116.5019 118.1737 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 3 2 2 1 1 39 39 1 1 26 26 1 1 47 47 1 16 37 37 39 39 5 5 39 39 5 5 37 37 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 37 37 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 17 22 18 18 24 24 19 19 25 25 2 2 28 28 2 2 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 19 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 42 42 42 2 2 3 3 26 26 26 26 39 39 39 39 16 16 16 16 47 47 5 5 5 5 37 37 37 37 39 39 39 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 42 42 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 43 43 43 26 39 16 47 27 28 27 28 4 40 4 40 17 37 17 37 48 48 6 7 6 7 16 38 16 38 2 40 2 40 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 38 4 38 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 43 43 22 41 22 41 20 41 20 41 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 44 45 46 177.9704 -1.7327 61.6542 -122.7677 156.1944 -22.5159 -24.0837 157.206 -33.7859 151.657 146.5131 -28.0441 123.8342 -61.3584 -51.7471 123.0603 -23.3717 151.8725 -139.0905 41.229 37.5241 -142.1564 -155.493 22.5131 28.104 -153.8899 -174.3043 0.1699 1.9865 176.4607 -179.2287 2.1447 0.4552 -178.1714 178.8866 0.1156 -0.8031 -179.574 0.075 -179.4363 178.7064 -0.8049 0.6214 -179.2468 179.3943 -0.4739 -0.2678 179.9989 179.2411 -0.4922 -0.0782 179.6551 179.7894 -0.4773 -33.7138 147.2214 151.7597 -27.3051 5.0758 -172.8814 179.5721 1.6149 -178.5283 0.4755 0.5721 179.5759 178.737 -2.4748 -0.3456 178.4427 -0.504 179.3942 -179.5156 0.3825 0.0443 179.5838 -178.7555 0.7841 -172.0346 6.7739 0.1873 -178.4628 -179.7105 1.6393 0.0404 178.6991 -179.4983 -0.8395 -178.5897 0.0528 0.1269 178.7694 178.8956 -1.6255 0.1567 179.6357 -0.3363 179.4097 -178.9904 0.7557 -0.2311 179.5205 -179.7012 0.0504 0.2617 -179.7254 -179.4832 0.5297 0.0212 -179.9917 -179.7297 0.2575 -63.946 56.054 176.054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00568 0.00784 0.01008 0.01087 0.01211 0.01308 0.01479 0.01659 0.01723 0.01733 0.01811 0.01826 0.01866 0.01979 0.02026 0.02053 0.02078 0.02086 0.02101 0.02110 0.02113 0.02128 0.02130 0.02144 0.02147 0.02147 0.02151 0.02152 0.02155 0.02160 0.02160 0.02165 0.02166 0.02167 0.02174 0.02193 0.02247 0.02353 0.02561 0.02627 0.02951 0.03152 0.04531 0.10233 0.10566 0.14970 0.15611 0.15876 0.15960 0.15982 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16014 0.16061 0.16069 0.16096 0.16168 0.16391 0.16678 0.17099 0.21514 0.21981 0.21999 0.22000 0.22009 0.22456 0.22822 0.23135 0.23240 0.23599 0.23800 0.24587 0.24742 0.24911 0.25101 0.25199 0.25843 0.27546 0.29513 0.31003 0.33214 0.33485 0.33979 0.34146 0.34435 0.34440 0.34521 0.34531 0.34537 0.34539 0.34543 0.34543 0.34546 0.34556 0.34593 0.34673 0.34811 0.34912 0.35311 0.36097 0.37211 0.37231 0.37252 0.37593 0.39042 0.40465 0.41019 0.41771 0.41974 0.42073 0.42164 0.42557 0.44776 0.45494 0.45763 0.45839 0.45904 0.45931 0.46247 0.46498 0.46505 0.46766 0.46868 0.46935 0.50203 0.51090 0.55122 0.56991 0.60915 0.64070 0.69234 0.78412 -6.88965033e-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 R48 R49 R50 R51 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 D111 D112 D113 D114 D115 2.49169 2.46091 2.78640 2.69581 2.74362 2.47284 2.80799 2.72639 2.60061 2.65220 2.65497 2.63083 2.06357 2.62997 2.06520 2.63640 2.06355 2.63650 2.06350 2.06406 2.80305 2.58142 2.64526 2.67420 2.62840 2.06518 2.64631 2.54118 2.63294 2.06214 2.63274 2.05929 2.06428 2.65674 2.65630 2.62829 2.06319 2.62570 2.06134 2.63718 2.06290 2.63886 2.06320 2.06423 2.06069 2.06126 2.66920 2.08242 2.08223 2.07226 1.84365 2.32464 2.03436 2.15230 2.09364 2.19751 2.06143 2.02163 2.01794 2.07753 2.18598 2.12386 2.08265 2.07657 2.10082 2.09977 2.08219 2.10242 2.09370 2.08683 2.09803 2.08808 2.09706 2.09611 2.08883 2.09824 2.09228 2.09548 2.09541 2.06480 2.10240 2.11437 2.08808 2.11635 2.07875 2.11792 2.07762 2.08757 2.08370 2.04580 2.15358 2.07864 2.09790 2.10665 2.09878 2.10009 2.08431 2.10843 2.09698 2.07777 2.10968 2.09167 2.08147 2.09789 2.10587 2.07909 2.09945 2.08295 2.10067 2.09566 2.08981 2.09770 2.09496 2.09140 2.09682 2.09691 2.09308 2.09319 2.27628 1.99664 2.00827 2.20121 2.02850 2.05230 2.09038 1.94546 1.94481 1.85589 1.91119 1.90255 1.90243 1.91329 -2.90753 0.31578 0.44061 -2.78224 2.85894 -0.25348 -0.36147 2.80930 -0.52448 2.67065 2.70148 -0.38657 2.59541 -0.60644 -0.46655 2.61479 0.03146 3.09994 -2.50460 0.65233 0.57697 -2.54928 -2.78527 0.28399 0.42058 -2.79334 -3.09687 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0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00025 -0.00023 -0.00025 2.49166 2.46091 2.78639 2.69585 2.74361 2.47283 2.80798 2.72642 2.60060 2.65220 2.65496 2.63083 2.06357 2.62998 2.06520 2.63640 2.06355 2.63650 2.06350 2.06406 2.80307 2.58141 2.64525 2.67420 2.62840 2.06517 2.64630 2.54116 2.63293 2.06214 2.63274 2.05929 2.06428 2.65675 2.65630 2.62829 2.06319 2.62571 2.06134 2.63718 2.06290 2.63885 2.06320 2.06423 2.06070 2.06126 2.66920 2.08242 2.08223 2.07227 1.84365 2.32470 2.03437 2.15226 2.09368 2.19746 2.06146 2.02164 2.01796 2.07750 2.18598 2.12384 2.08268 2.07657 2.10082 2.09978 2.08218 2.10243 2.09371 2.08681 2.09803 2.08807 2.09706 2.09611 2.08883 2.09824 2.09228 2.09549 2.09541 2.06478 2.10241 2.11438 2.08809 2.11633 2.07877 2.11792 2.07759 2.08760 2.08370 2.04578 2.15360 2.07864 2.09790 2.10664 2.09877 2.10010 2.08431 2.10844 2.09698 2.07777 2.10970 2.09165 2.08147 2.09789 2.10587 2.07909 2.09946 2.08293 2.10068 2.09567 2.08982 2.09769 2.09495 2.09140 2.09682 2.09692 2.09308 2.09319 2.27627 1.99664 2.00826 2.20119 2.02851 2.05232 2.09038 1.94546 1.94481 1.85587 1.91120 1.90256 1.90242 1.91330 -2.90746 0.31574 0.44069 -2.78217 2.85894 -0.25347 -0.36136 2.80942 -0.52457 2.67062 2.70128 -0.38672 2.59538 -0.60641 -0.46658 2.61482 0.03155 3.10003 -2.50467 0.65228 0.57691 -2.54933 -2.78526 0.28397 0.42060 -2.79336 -3.09676 -0.00941 -0.02144 3.06591 -3.12261 0.05002 0.00369 -3.10687 3.11094 -0.00760 -0.01572 -3.13426 0.00795 -3.12641 3.11882 -0.01554 0.01612 -3.12538 3.13475 -0.00674 -0.00769 3.13878 3.12663 -0.01008 -0.00433 3.13239 3.13717 -0.00930 -0.87160 2.26826 2.33062 -0.81270 -0.00592 -3.07477 3.07374 0.00489 -3.12390 0.00490 0.01939 -3.13500 3.13175 -0.02544 -0.01157 3.11443 -0.01383 3.12923 3.14064 0.00051 -0.00139 3.13739 -3.12637 0.01241 -3.11214 0.01317 0.00041 -3.13796 3.14054 0.00216 0.00709 -3.13768 -3.13171 0.00670 -3.11271 0.00092 -0.00014 3.11350 3.11757 -0.04035 0.00469 3.12995 -0.00453 3.13149 -3.11859 0.01743 -0.00455 3.13213 -3.12965 0.00703 0.00470 -3.13762 -3.13130 0.00957 -0.00015 -3.14102 -3.13682 0.00550 -1.08781 1.05311 3.12398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000705 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.562302e-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 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 26 26 27 27 28 28 29 29 31 31 33 37 39 42 43 43 43 47 2 3 26 39 16 47 5 37 39 6 7 8 9 10 11 12 13 12 14 15 17 37 18 19 20 21 22 42 23 24 23 25 41 27 28 29 30 31 32 33 34 33 35 36 38 40 43 44 45 46 48 1.3185 1.3023 1.4745 1.4266 1.4519 1.3086 1.4859 1.4427 1.3762 1.4035 1.4049 1.3922 1.092 1.3917 1.0929 1.3951 1.092 1.3952 1.092 1.0923 1.4833 1.366 1.3998 1.4151 1.3909 1.0928 1.4004 1.3447 1.3933 1.0912 1.3932 1.0897 1.0924 1.4059 1.4057 1.3908 1.0918 1.3895 1.0908 1.3955 1.0916 1.3964 1.0918 1.0923 1.0905 1.0908 1.4125 1.102 1.1019 1.0966 0.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 26 1 1 16 5 5 37 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 4 4 16 2 2 4 19 42 42 42 44 44 45 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 39 39 39 42 43 43 43 43 43 43 47 3 26 39 39 16 47 47 37 39 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 37 37 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 41 41 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 16 38 38 4 40 40 43 44 45 46 45 46 46 48 133.1922 116.5601 123.3178 119.9569 125.908 118.111 115.8308 115.6194 119.0337 125.2473 121.6881 119.3273 118.9789 120.3679 120.308 119.3005 120.4601 119.9601 119.5667 120.2081 119.6381 120.1525 120.0982 119.6813 120.2205 119.879 120.0623 120.0581 118.3045 120.4588 121.1445 119.6382 121.2578 119.1038 121.3481 119.0387 119.6091 119.387 117.2158 123.3908 119.0973 120.2006 120.702 120.2512 120.3262 119.4224 120.8041 120.1482 119.0474 120.8757 119.8441 119.2594 120.2003 120.6574 119.1232 120.2898 119.344 120.3594 120.0726 119.7375 120.1891 120.0324 119.8282 120.1388 120.1443 119.9247 119.931 130.421 114.399 115.0653 126.1198 116.2247 117.5883 119.7699 111.4664 111.4292 106.3344 109.5031 109.0084 109.0012 109.6232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3 3 2 2 1 1 39 39 1 1 26 26 1 1 47 47 1 16 37 37 39 39 5 5 39 39 5 5 37 37 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 37 37 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 17 22 18 18 24 24 19 19 25 25 2 2 28 28 2 2 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 42 42 2 2 3 3 26 26 26 26 39 39 39 39 16 16 16 16 47 47 5 5 5 5 37 37 37 37 39 39 39 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 42 42 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 43 43 26 39 16 47 27 28 27 28 4 40 4 40 17 37 17 37 48 48 6 7 6 7 16 38 16 38 2 40 2 40 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 38 4 38 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 43 43 22 41 22 41 20 41 20 41 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 44 45 -166.5891 18.093 25.2453 -159.4107 163.805 -14.5233 -20.7105 160.9613 -30.0507 153.0172 154.7834 -22.1487 148.7062 -34.7463 -26.7314 149.8162 1.8025 177.6136 -143.5032 37.3756 33.0581 -146.0631 -159.5842 16.2714 24.0976 -160.0468 -177.4376 -0.5428 -1.2347 175.6601 -178.9124 2.865 0.2118 -178.0108 178.2434 -0.4348 -0.9018 -179.58 0.4559 -179.1296 178.6963 -0.8892 0.9248 -179.0693 179.6082 -0.3859 -0.4407 179.8391 179.1426 -0.5775 -0.2484 179.4718 179.7457 -0.5342 -49.9397 129.961 133.5375 -46.5617 -0.3347 -176.1681 176.1136 0.2802 -178.9855 0.2803 1.1116 -179.6226 179.4349 -1.457 -0.6638 178.4443 -0.7925 179.2908 179.9458 0.0291 -0.0789 179.7594 -179.129 0.7094 -178.3227 0.7465 0.0237 -179.7924 179.94 0.124 0.4061 -179.7759 -179.4337 0.3843 -178.3436 0.054 -0.0058 178.3918 178.6224 -2.3127 0.2671 179.332 -0.2609 179.4196 -178.6829 0.9975 -0.261 179.4577 -179.3164 0.4023 0.2689 -179.7724 -179.4101 0.5487 -0.0075 -179.9662 -179.7253 0.316 -62.3128 60.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 346.27299999999974 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0.52944 0.53254 0.53584 0.53658 0.53877 0.54841 0.55272 0.55700 0.55875 0.56328 0.56734 0.56955 0.57579 0.58085 0.58647 0.59159 0.60043 0.60407 0.61337 0.61861 0.62275 0.63446 0.63614 0.63972 0.64649 0.65358 0.65896 0.66491 0.67473 0.67991 0.69281 0.69310 0.69739 0.70318 0.71085 0.71301 0.71419 0.71623 0.72316 0.72808 0.73037 0.73086 0.73618 0.73692 0.74311 0.74603 0.74850 0.75291 0.75882 0.76141 0.76693 0.76965 0.77416 0.77861 0.78074 0.78494 0.78959 0.79054 0.80170 0.80234 0.80353 0.81877 0.82241 0.82631 0.82736 0.83207 0.83415 0.83904 0.84559 0.85900 0.86155 0.86856 0.87284 0.88000 0.88454 0.89716 0.90684 0.91169 0.92207 0.93438 0.94119 0.96517 0.97576 0.98563 0.99984 1.00367 1.02614 1.03455 1.03984 1.04677 1.05876 1.07104 1.08698 1.09050 1.11184 1.12710 1.13163 1.13669 1.15075 1.15678 1.17311 1.17941 1.20374 1.21050 1.23457 1.25539 1.26399 1.26694 1.27514 1.27926 1.30215 1.30456 1.30844 1.31921 1.32109 1.32480 1.33454 1.34082 1.34638 1.35222 1.35724 1.36323 1.36842 1.37115 1.37392 1.37802 1.37895 1.38179 1.39556 1.40717 1.41977 1.42960 1.45712 1.48785 1.49748 1.52592 1.54153 1.55855 1.57733 1.58763 1.59629 1.60061 1.60755 1.62973 1.64001 1.65389 1.66923 1.67737 1.70758 1.72554 1.73419 1.74252 1.74657 1.74938 1.75910 1.76603 1.77416 1.77967 1.78178 1.78871 1.79250 1.79691 1.79950 1.80419 1.80645 1.81447 1.81952 1.82049 1.82542 1.82851 1.83247 1.83408 1.83745 1.84028 1.84425 1.84580 1.85332 1.86049 1.86586 1.87739 1.88343 1.88862 1.89443 1.90484 1.91189 1.92160 1.92284 1.93708 1.94675 1.95453 1.96718 1.97280 1.98503 1.98927 1.99551 2.00768 2.01256 2.01983 2.02760 2.03141 2.03718 2.04081 2.04828 2.05165 2.05419 2.05886 2.06574 2.06738 2.08309 2.08495 2.10711 2.11520 2.13078 2.14196 2.15094 2.16925 2.17122 2.18144 2.18658 2.19378 2.20766 2.21742 2.22538 2.22795 2.23129 2.24045 2.25214 2.26462 2.26704 2.27740 2.27917 2.29735 2.32390 2.32934 2.33685 2.34417 2.35027 2.35803 2.36114 2.36421 2.36996 2.37484 2.38200 2.38379 2.39845 2.40680 2.40956 2.41412 2.42022 2.42358 2.42768 2.46195 2.47720 2.49248 2.49954 2.51075 2.52256 2.56650 2.56884 2.58207 2.60565 2.61768 2.63629 2.64838 2.65928 2.67639 2.68426 2.68902 2.69432 2.70039 2.70057 2.71037 2.71912 2.73980 2.74899 2.76084 2.79146 2.80532 2.80647 2.81186 2.81388 2.81653 2.83180 2.84761 2.87349 2.87854 2.89249 2.90609 2.93174 2.93729 2.94444 2.95117 2.95229 2.95379 2.95958 2.96845 2.99788 3.03273 3.07572 3.08335 3.11105 3.12386 3.13192 3.14186 3.14597 3.16287 3.16911 3.20995 3.22309 3.26384 3.31662 3.34443 3.37602 3.42610 3.48771 3.51808 3.57969 3.61851 3.71119 3.72814 3.77286 3.84156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N C C C C C C C H C H C H H H C C C C C H C C H H C C C C H C H C H H H C H C H H O C H H H O H -0.108803 0.130152 0.195821 0.079824 0.020347 -0.048387 -0.045590 -0.032747 0.052381 -0.032523 0.045962 -0.016488 0.055463 0.054747 0.058936 -0.027776 -0.026331 -0.036524 0.227242 -0.047132 0.048593 -0.140956 -0.007954 0.048739 0.045585 0.013979 -0.033456 -0.019921 -0.033679 0.058368 -0.029043 0.046366 -0.002064 0.058129 0.058780 0.063959 0.051378 0.084288 -0.052902 0.090574 0.056591 -0.348023 0.110618 0.065836 0.066687 0.077050 -0.126011 0.249912 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0972 0.0217 0.2471 0.2664 -123.6199 -118.7833 -114.9743 6.4663 32.5202 -16.9236 -4.4941 0.3425 4.1515 6.4663 32.5202 -16.9236 -54.5280 47.8297 -33.3479 -108.7067 44.2858 -3.8742 -65.7465 -0.2206 -11.1616 -4.2185 -5791.9733 -3944.4648 -4426.1830 -439.8607 -1411.1371 -504.1192 701.2764 -1176.9019 719.6791 -1728.8873 -1415.2845 -1427.8976 278.9442 -611.9338 -366.4902 0 -1168.5110129 6.101E-9 6.214E-6 -3.34123,0.2546624,3.0865676,4.807499,24.1779576,-12.5822712 C01 [X(C25H20N1O2)] -0.7466172 0.2363796 -0.1456641 -0.000003481 -0.000021423 -0.000006255 0.000001282 0.000029391 -0.000008560 0.000014670 0.000010773 0.000009162 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0.000004232 0.000001031 0.000000380 0.000000847 -0.000002316 0.000003535 -0.000001232 -0.000000930 0.000000410 0.000001473 0.000001382 -0.000003628 0.000000843 0.000001999 0.000002514 -0.000000685 -0.000002471 -0.000000673 -0.000000017 0.000000285 0.000011262 0.000007874 -0.000002901 0.000001134 -0.000001848 -0.000001368 0.000006591 -0.000018191 0.000018677 -0.000001197 0.000003663 0.000004780 0.000005219 -0.000004926 -0.000004183 0.000005851 -0.000001235 -0.000009626 0.000001586 0.000004439 -0.000001770 0.000002099 -0.000004026 -0.000002087 0.000002589 0.000002299 0.000000609 -0.000003902 0.000002050 0.000001737 0.000007416 -0.000008674 -0.000009698 0.000000371 0.000003021 -0.000001807 346.27299999999974 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;26;27;28;29;31;33;37;39;43;1;42;47;9;11;13;14;15;21;24;25;30;32;34;35;36;38;40;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0H0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3825,1.6586,-.7713;-1.1391,.6711,-1.2081;.576,1.7255,.1077;-.3731,-1.1566,.3138;-.6894,-2.4737,.9246;-1.478,-3.4248,.2588;-.2035,-2.7713,2.2088;-1.7761,-4.6415,.8662;-1.84,-3.2296,-.7528;-.5157,-3.9829,2.8181;.4064,-2.0396,2.7446;-1.3003,-4.9216,2.1474;-2.3789,-5.3786,.3316;-.1439,-4.1947,3.8227;-1.5378,-5.8759,2.6228;1.4365,.6291,.5145;2.8274,.9414,.9242;3.6279,1.7428,.1018;3.3648,.4457,2.1358;4.9435,2.0408,.4411;3.2098,2.1302,-.8306;4.6869,.7551,2.4786;5.4654,1.5423,1.6329;5.5545,2.658,-.2196;5.1149,.3847,3.4098;-1.9164,.9287,-2.4343;-2.4788,-.1306,-3.1679;-2.0716,2.2457,-2.9004;-3.1802,.1258,-4.3412;-2.3499,-1.1643,-2.841;-2.778,2.4964,-4.0703;-1.6453,3.0696,-2.3265;-3.3331,1.4376,-4.7921;-3.6056,-.7032,-4.91;-2.9015,3.523,-4.4207;-3.8876,1.6366,-5.7119;.9486,-.6449,.5841;1.6511,-1.3887,.9613;-1.3035,-.5598,-.5059;-2.2396,-1.0923,-.6792;6.4954,1.7685,1.9178;2.5527,-.2935,2.9119;3.0223,-.7855,4.1499;3.8722,-1.4737,4.0141;3.3174,.035,4.8234;2.1868,-1.3344,4.6005;.8617,2.895,.6206;.2549,3.5682,.2595; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;26;27;28;29;31;33;37;39;43;1;42;47;9;11;13;14;15;21;24;25;30;32;34;35;36;38;40;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0H0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3825,1.6586,-.7713;-1.1391,.6711,-1.2081;.576,1.7255,.1077;-.3731,-1.1566,.3138;-.6894,-2.4737,.9246;-1.478,-3.4248,.2588;-.2035,-2.7713,2.2088;-1.7761,-4.6415,.8662;-1.84,-3.2296,-.7528;-.5157,-3.9829,2.8181;.4064,-2.0396,2.7446;-1.3003,-4.9216,2.1474;-2.3789,-5.3786,.3316;-.1439,-4.1947,3.8227;-1.5378,-5.8759,2.6228;1.4365,.6291,.5145;2.8274,.9414,.9242;3.6279,1.7429,.1018;3.3648,.4457,2.1358;4.9435,2.0408,.4411;3.2098,2.1302,-.8306;4.6869,.7551,2.4786;5.4654,1.5423,1.6329;5.5545,2.658,-.2196;5.1149,.3847,3.4098;-1.9164,.9287,-2.4343;-2.4788,-.1306,-3.1679;-2.0716,2.2457,-2.9004;-3.1802,.1258,-4.3412;-2.3499,-1.1643,-2.841;-2.778,2.4964,-4.0703;-1.6453,3.0696,-2.3265;-3.3331,1.4376,-4.7921;-3.6056,-.7032,-4.91;-2.9015,3.523,-4.4207;-3.8876,1.6366,-5.7119;.9486,-.6449,.5841;1.6511,-1.3887,.9613;-1.3035,-.5598,-.5059;-2.2396,-1.0923,-.6792;6.4954,1.7685,1.9178;2.5527,-.2935,2.9119;3.0223,-.7855,4.1499;3.8722,-1.4737,4.0141;3.3174,.035,4.8234;2.1867,-1.3344,4.6005;.8617,2.895,.6206;.2549,3.5682,.2595; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 26 26 27 27 28 28 29 29 31 31 33 37 39 42 43 43 43 47 2 3 26 39 16 47 5 37 39 6 7 8 9 10 11 12 13 12 14 15 17 37 18 19 20 21 22 42 23 24 23 25 41 27 28 29 30 31 32 33 34 33 35 36 38 40 43 44 45 46 48 1.3185 1.3023 1.4745 1.4266 1.4519 1.3086 1.4859 1.4427 1.3762 1.4035 1.4049 1.3922 1.092 1.3917 1.0929 1.3951 1.092 1.3952 1.092 1.0923 1.4833 1.366 1.3998 1.4151 1.3909 1.0928 1.4004 1.3447 1.3933 1.0912 1.3932 1.0897 1.0924 1.4059 1.4057 1.3908 1.0918 1.3895 1.0908 1.3955 1.0916 1.3964 1.0918 1.0923 1.0905 1.0908 1.4125 1.102 1.1019 1.0966 0.9756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 26 1 1 16 5 5 37 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 4 4 16 2 2 4 19 42 42 42 44 44 45 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 39 39 39 42 43 43 43 43 43 43 47 3 26 39 39 16 47 47 37 39 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 37 37 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 41 41 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 16 38 38 4 40 40 43 44 45 46 45 46 46 48 133.1922 116.5601 123.3178 119.9569 125.908 118.111 115.8308 115.6194 119.0337 125.2473 121.6881 119.3273 118.9789 120.3679 120.308 119.3005 120.4601 119.9601 119.5667 120.2081 119.6381 120.1525 120.0982 119.6813 120.2205 119.879 120.0623 120.0581 118.3045 120.4588 121.1445 119.6382 121.2578 119.1038 121.3481 119.0387 119.6091 119.387 117.2158 123.3908 119.0973 120.2006 120.702 120.2512 120.3262 119.4224 120.8041 120.1482 119.0474 120.8757 119.8441 119.2594 120.2003 120.6574 119.1232 120.2898 119.344 120.3594 120.0726 119.7375 120.1891 120.0324 119.8282 120.1388 120.1443 119.9247 119.931 130.421 114.399 115.0653 126.1198 116.2247 117.5883 119.7699 111.4664 111.4292 106.3344 109.5031 109.0084 109.0012 109.6232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 3 2 2 1 1 39 39 1 1 26 26 1 1 47 47 1 16 37 37 39 39 5 5 39 39 5 5 37 37 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 37 37 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 17 22 18 18 24 24 19 19 25 25 2 2 28 28 2 2 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 19 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 42 42 42 2 2 3 3 26 26 26 26 39 39 39 39 16 16 16 16 47 47 5 5 5 5 37 37 37 37 39 39 39 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 42 42 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 43 43 43 26 39 16 47 27 28 27 28 4 40 4 40 17 37 17 37 48 48 6 7 6 7 16 38 16 38 2 40 2 40 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 38 4 38 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 43 43 22 41 22 41 20 41 20 41 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 44 45 46 -166.5891 18.093 25.2453 -159.4107 163.805 -14.5233 -20.7105 160.9613 -30.0507 153.0172 154.7834 -22.1487 148.7062 -34.7463 -26.7314 149.8162 1.8025 177.6136 -143.5032 37.3756 33.0581 -146.0631 -159.5842 16.2714 24.0976 -160.0468 -177.4376 -0.5428 -1.2347 175.6601 -178.9124 2.865 0.2118 -178.0108 178.2434 -0.4348 -0.9018 -179.58 0.4559 -179.1296 178.6963 -0.8892 0.9248 -179.0693 179.6082 -0.3859 -0.4407 179.8391 179.1426 -0.5775 -0.2484 179.4718 179.7457 -0.5342 -49.9397 129.961 133.5375 -46.5617 -0.3347 -176.1681 176.1136 0.2802 -178.9855 0.2803 1.1116 -179.6226 179.4349 -1.457 -0.6638 178.4443 -0.7925 179.2908 179.9458 0.0291 -0.0789 179.7594 -179.129 0.7094 -178.3227 0.7465 0.0237 -179.7924 179.94 0.124 0.4061 -179.7759 -179.4337 0.3843 -178.3436 0.054 -0.0058 178.3918 178.6224 -2.3127 0.2671 179.332 -0.2609 179.4196 -178.6829 0.9975 -0.261 179.4577 -179.3164 0.4023 0.2689 -179.7724 -179.4101 0.5487 -0.0075 -179.9662 -179.7253 0.316 -62.3128 60.352 179.0051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00341 0.00402 0.00647 0.00933 0.01006 0.01187 0.01292 0.01324 0.01543 0.01608 0.01634 0.01658 0.01795 0.01865 0.01885 0.01888 0.01891 0.01956 0.02077 0.02203 0.02299 0.02308 0.02340 0.02352 0.02439 0.02443 0.02542 0.02582 0.02663 0.02674 0.02719 0.02876 0.02887 0.02914 0.02978 0.02988 0.03019 0.03021 0.03077 0.03095 0.03579 0.03739 0.04864 0.08423 0.08501 0.10779 0.10860 0.10981 0.11191 0.11410 0.11576 0.11722 0.11755 0.11817 0.12136 0.12172 0.12216 0.12539 0.12629 0.12826 0.13146 0.13306 0.13936 0.16214 0.16901 0.17689 0.18559 0.18704 0.18810 0.19026 0.19034 0.19181 0.19230 0.19242 0.19297 0.19725 0.19895 0.20129 0.20148 0.20410 0.21219 0.22348 0.25417 0.26619 0.27364 0.28440 0.29906 0.30263 0.30974 0.32719 0.33050 0.34061 0.34095 0.34561 0.35457 0.35977 0.36316 0.36402 0.36510 0.36519 0.36536 0.36569 0.36598 0.36614 0.36675 0.36724 0.36746 0.36792 0.37141 0.37301 0.37518 0.37559 0.38837 0.39129 0.40700 0.41191 0.43033 0.43426 0.43570 0.44412 0.44897 0.46842 0.48122 0.48648 0.48920 0.48953 0.49004 0.49113 0.50891 0.51592 0.51940 0.52814 0.52978 0.53748 0.56191 0.58178 0.59412 0.67410 Angle between quadratic step and forces= 72.72 degrees. 1 2 0.00031608 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D111 D112 D113 D114 D115 2.49169 2.46091 2.78640 2.69581 2.74362 2.47284 2.80799 2.72639 2.60061 2.65220 2.65497 2.63083 2.06357 2.62997 2.06520 2.63640 2.06355 2.63650 2.06350 2.06406 2.80305 2.58142 2.64526 2.67420 2.62840 2.06518 2.64631 2.54118 2.63294 2.06214 2.63274 2.05929 2.06428 2.65674 2.65630 2.62829 2.06319 2.62570 2.06134 2.63718 2.06290 2.63886 2.06320 2.06423 2.06069 2.06126 2.66920 2.08242 2.08223 2.07226 1.84365 2.32464 2.03436 2.15230 2.09364 2.19751 2.06143 2.02163 2.01794 2.07753 2.18598 2.12386 2.08265 2.07657 2.10082 2.09977 2.08219 2.10242 2.09370 2.08683 2.09803 2.08808 2.09706 2.09611 2.08883 2.09824 2.09228 2.09548 2.09541 2.06480 2.10240 2.11437 2.08808 2.11635 2.07875 2.11792 2.07762 2.08757 2.08370 2.04580 2.15358 2.07864 2.09790 2.10665 2.09878 2.10009 2.08431 2.10843 2.09698 2.07777 2.10968 2.09167 2.08147 2.09789 2.10587 2.07909 2.09945 2.08295 2.10067 2.09566 2.08981 2.09770 2.09496 2.09140 2.09682 2.09691 2.09308 2.09319 2.27628 1.99664 2.00827 2.20121 2.02850 2.05230 2.09038 1.94546 1.94481 1.85589 1.91119 1.90255 1.90243 1.91329 -2.90753 0.31578 0.44061 -2.78224 2.85894 -0.25348 -0.36147 2.80930 -0.52448 2.67065 2.70148 -0.38657 2.59541 -0.60644 -0.46655 2.61479 0.03146 3.09994 -2.50460 0.65233 0.57697 -2.54928 -2.78527 0.28399 0.42058 -2.79334 -3.09687 -0.00947 -0.02155 3.06585 -3.12261 0.05000 0.00370 -3.10687 3.11093 -0.00759 -0.01574 -3.13426 0.00796 -3.12640 3.11884 -0.01552 0.01614 -3.12535 3.13475 -0.00673 -0.00769 3.13879 3.12663 -0.01008 -0.00434 3.13237 3.13715 -0.00932 -0.87161 2.26825 2.33067 -0.81266 -0.00584 -3.07471 3.07376 0.00489 -3.12389 0.00489 0.01940 -3.13501 3.13173 -0.02543 -0.01159 3.11444 -0.01383 3.12921 3.14065 0.00051 -0.00138 3.13739 -3.12639 0.01238 -3.11232 0.01303 0.00041 -3.13797 3.14055 0.00216 0.00709 -3.13768 -3.13171 0.00671 -3.11268 0.00094 -0.00010 3.11353 3.11755 -0.04036 0.00466 3.12993 -0.00455 3.13146 -3.11861 0.01741 -0.00456 3.13213 -3.12966 0.00702 0.00469 -3.13762 -3.13130 0.00958 -0.00013 -3.14100 -3.13680 0.00551 -1.08756 1.05334 3.12423 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00006 -0.00003 0.00022 0.00017 0.00018 0.00019 0.00027 0.00027 -0.00027 -0.00018 -0.00037 -0.00027 -0.00014 -0.00002 -0.00009 0.00003 0.00016 0.00011 -0.00004 -0.00004 -0.00005 -0.00005 0.00011 0.00003 0.00013 0.00004 0.00024 0.00014 0.00022 0.00012 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00008 -0.00008 -0.00021 -0.00013 -0.00010 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00043 0.00046 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00052 -0.00050 -0.00052 -0.00006 0.00000 -0.00001 0.00008 -0.00003 -0.00003 -0.00001 0.00005 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00004 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 0.00004 -0.00009 0.00005 -0.00010 0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00006 -0.00003 0.00022 0.00017 0.00018 0.00019 0.00027 0.00027 -0.00027 -0.00018 -0.00037 -0.00027 -0.00014 -0.00002 -0.00009 0.00003 0.00016 0.00011 -0.00004 -0.00004 -0.00005 -0.00005 0.00011 0.00003 0.00013 0.00004 0.00024 0.00014 0.00022 0.00012 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00008 -0.00008 -0.00021 -0.00013 -0.00010 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00043 0.00046 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00052 -0.00050 -0.00052 2.49164 2.46092 2.78639 2.69589 2.74360 2.47281 2.80798 2.72644 2.60058 2.65220 2.65496 2.63083 2.06358 2.62998 2.06520 2.63640 2.06355 2.63649 2.06350 2.06406 2.80310 2.58140 2.64524 2.67420 2.62841 2.06517 2.64630 2.54116 2.63293 2.06214 2.63275 2.05928 2.06429 2.65675 2.65630 2.62829 2.06318 2.62570 2.06134 2.63718 2.06290 2.63885 2.06320 2.06423 2.06070 2.06126 2.66920 2.08243 2.08223 2.07227 1.84366 2.32473 2.03440 2.15222 2.09370 2.19741 2.06147 2.02168 2.01796 2.07750 2.18598 2.12384 2.08269 2.07656 2.10083 2.09978 2.08216 2.10243 2.09372 2.08680 2.09803 2.08807 2.09706 2.09612 2.08882 2.09825 2.09227 2.09549 2.09542 2.06478 2.10241 2.11438 2.08809 2.11633 2.07877 2.11792 2.07759 2.08761 2.08369 2.04578 2.15360 2.07863 2.09791 2.10664 2.09877 2.10012 2.08430 2.10844 2.09697 2.07776 2.10971 2.09165 2.08146 2.09789 2.10586 2.07910 2.09946 2.08293 2.10067 2.09567 2.08982 2.09768 2.09495 2.09141 2.09682 2.09692 2.09308 2.09319 2.27625 1.99665 2.00828 2.20116 2.02852 2.05233 2.09039 1.94545 1.94481 1.85587 1.91120 1.90256 1.90242 1.91331 -2.90747 0.31575 0.44083 -2.78207 2.85912 -0.25329 -0.36120 2.80958 -0.52476 2.67048 2.70111 -0.38684 2.59528 -0.60646 -0.46664 2.61481 0.03162 3.10005 -2.50464 0.65229 0.57692 -2.54934 -2.78516 0.28402 0.42071 -2.79330 -3.09663 -0.00934 -0.02133 3.06597 -3.12261 0.05002 0.00370 -3.10685 3.11095 -0.00758 -0.01572 -3.13425 0.00794 -3.12642 3.11880 -0.01555 0.01611 -3.12538 3.13473 -0.00676 -0.00768 3.13879 3.12664 -0.01008 -0.00432 3.13239 3.13717 -0.00930 -0.87158 2.26828 2.33059 -0.81273 -0.00605 -3.07484 3.07367 0.00488 -3.12390 0.00490 0.01938 -3.13500 3.13173 -0.02540 -0.01158 3.11447 -0.01381 3.12923 3.14064 0.00050 -0.00137 3.13743 -3.12641 0.01239 -3.11188 0.01349 0.00041 -3.13798 3.14054 0.00215 0.00708 -3.13768 -3.13175 0.00668 -3.11272 0.00093 -0.00014 3.11351 3.11756 -0.04036 0.00467 3.12995 -0.00452 3.13150 -3.11859 0.01743 -0.00453 3.13214 -3.12964 0.00704 0.00469 -3.13762 -3.13131 0.00957 -0.00016 -3.14103 -3.13682 0.00549 -1.08808 1.05284 3.12371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001637 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.121342e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 26 26 27 27 28 28 29 29 31 31 33 37 39 42 43 43 43 47 2 3 26 39 16 47 5 37 39 6 7 8 9 10 11 12 13 12 14 15 17 37 18 19 20 21 22 42 23 24 23 25 41 27 28 29 30 31 32 33 34 33 35 36 38 40 43 44 45 46 48 1.3185 1.3023 1.4745 1.4266 1.4519 1.3086 1.4859 1.4427 1.3762 1.4035 1.4049 1.3922 1.092 1.3917 1.0929 1.3951 1.092 1.3952 1.092 1.0923 1.4833 1.366 1.3998 1.4151 1.3909 1.0928 1.4004 1.3447 1.3933 1.0912 1.3932 1.0897 1.0924 1.4059 1.4057 1.3908 1.0918 1.3895 1.0908 1.3955 1.0916 1.3964 1.0918 1.0923 1.0905 1.0908 1.4125 1.102 1.1019 1.0966 0.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 26 1 1 16 5 5 37 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 4 4 16 2 2 4 19 42 42 42 44 44 45 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 39 39 39 42 43 43 43 43 43 43 47 3 26 39 39 16 47 47 37 39 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 37 37 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 41 41 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 16 38 38 4 40 40 43 44 45 46 45 46 46 48 133.1922 116.5601 123.3178 119.9569 125.908 118.111 115.8308 115.6194 119.0337 125.2473 121.6881 119.3273 118.9789 120.3679 120.308 119.3005 120.4601 119.9601 119.5667 120.2081 119.6381 120.1525 120.0982 119.6813 120.2205 119.879 120.0623 120.0581 118.3045 120.4588 121.1445 119.6382 121.2578 119.1038 121.3481 119.0387 119.6091 119.387 117.2158 123.3908 119.0973 120.2006 120.702 120.2512 120.3262 119.4224 120.8041 120.1482 119.0474 120.8757 119.8441 119.2594 120.2003 120.6574 119.1232 120.2898 119.344 120.3594 120.0726 119.7375 120.1891 120.0324 119.8282 120.1388 120.1443 119.9247 119.931 130.421 114.399 115.0653 126.1198 116.2247 117.5883 119.7699 111.4664 111.4292 106.3344 109.5031 109.0084 109.0012 109.6232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3 3 2 2 1 1 39 39 1 1 26 26 1 1 47 47 1 16 37 37 39 39 5 5 39 39 5 5 37 37 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 37 37 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 17 22 18 18 24 24 19 19 25 25 2 2 28 28 2 2 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 42 42 2 2 3 3 26 26 26 26 39 39 39 39 16 16 16 16 47 47 5 5 5 5 37 37 37 37 39 39 39 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 42 42 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 43 43 26 39 16 47 27 28 27 28 4 40 4 40 17 37 17 37 48 48 6 7 6 7 16 38 16 38 2 40 2 40 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 38 4 38 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 43 43 22 41 22 41 20 41 20 41 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 44 45 -166.5891 18.093 25.2453 -159.4107 163.805 -14.5233 -20.7105 160.9613 -30.0507 153.0172 154.7834 -22.1487 148.7062 -34.7463 -26.7314 149.8162 1.8025 177.6136 -143.5032 37.3756 33.0581 -146.0631 -159.5842 16.2714 24.0976 -160.0468 -177.4376 -0.5428 -1.2347 175.6601 -178.9124 2.865 0.2118 -178.0108 178.2434 -0.4348 -0.9018 -179.58 0.4559 -179.1296 178.6963 -0.8892 0.9248 -179.0693 179.6082 -0.3859 -0.4407 179.8391 179.1426 -0.5775 -0.2484 179.4718 179.7457 -0.5342 -49.9397 129.961 133.5375 -46.5617 -0.3347 -176.1681 176.1136 0.2802 -178.9855 0.2803 1.1116 -179.6226 179.4349 -1.457 -0.6638 178.4443 -0.7925 179.2908 179.9458 0.0291 -0.0789 179.7594 -179.129 0.7094 -178.3227 0.7465 0.0237 -179.7924 179.94 0.124 0.4061 -179.7759 -179.4337 0.3843 -178.3436 0.054 -0.0058 178.3918 178.6224 -2.3127 0.2671 179.332 -0.2609 179.4196 -178.6829 0.9975 -0.261 179.4577 -179.3164 0.4023 0.2689 -179.7724 -179.4101 0.5487 -0.0075 -179.9662 -179.7253 0.316 -62.3128 60.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 48 48 48 1.00e+00 60 F 0.000000 1.318546 0.000000 1.302260 2.405195 0.000000 3.017132 2.498698 3.041345 0.000000 4.477363 3.826289 4.461195 1.485923 0.000000 5.301174 4.363790 5.546851 2.523628 1.403481 0.000000 5.342021 4.939678 5.024256 2.495375 1.404948 2.419562 0.000000 6.656958 5.738614 6.829821 3.797119 2.425591 1.392175 2.788118 0.000000 5.100965 3.989240 5.579544 2.754493 2.170036 1.091996 3.414638 2.149092 0.000000 6.687970 6.185357 6.412832 3.778879 2.427591 2.790640 1.391721 2.414992 3.882355 0.000000 5.163456 5.035927 4.599809 2.701131 2.168359 3.413104 1.092859 3.880933 4.323747 2.152259 0.000000 7.256784 6.524065 7.201746 4.289190 2.803671 2.416396 2.414717 1.395121 3.400790 1.395174 3.402273 0.000000 7.397597 6.364436 7.697386 4.674273 3.412350 2.152707 3.880012 1.091983 2.466641 3.406141 4.972847 2.160845 0.000000 7.444676 7.069301 7.026228 4.647010 3.414427 3.882574 2.152742 3.406601 4.974313 1.091959 2.471697 2.161597 4.311012 0.000000 8.344075 7.595861 8.281003 5.381410 3.895925 3.405861 3.404493 2.160111 4.299830 2.160114 4.302539 1.092255 2.490801 2.491892 0.000000 2.453880 3.098802 1.451863 2.550161 3.783527 4.999366 4.137964 6.182509 5.218354 5.512603 3.627237 6.400543 7.119166 6.058947 7.456962 0.000000 3.700341 4.511467 2.519994 3.875198 4.902145 6.167916 4.961886 7.236317 6.480350 6.246000 4.249913 7.273874 8.209670 6.603711 8.271380 1.483311 0.000000 4.105201 5.058615 3.051991 4.945674 6.090634 7.266360 6.284609 8.399263 7.440073 7.571842 5.627599 8.537398 9.319297 7.957741 9.543865 2.492646 1.399811 0.000000 4.895396 5.614123 3.678133 4.456331 5.140712 6.477450 4.804886 7.343072 6.995932 5.927655 3.911492 7.111387 8.376616 6.057186 8.014712 2.526099 1.415128 2.426739 0.000000 5.475561 6.449373 4.391536 6.205253 7.234913 8.434549 7.264422 9.486112 8.672886 8.469856 6.522364 9.506398 10.424773 8.729109 10.461392 3.781214 2.433070 1.390891 2.812231 0.000000 3.623569 4.602712 2.825114 4.994975 6.283374 7.349868 6.701718 8.578710 7.364432 8.035129 6.166766 8.884706 9.432178 8.538421 9.927908 2.684643 2.153807 1.092844 3.414887 2.151956 0.000000 6.089053 6.895018 4.843765 5.826126 6.460995 7.772070 6.035179 8.572805 8.301848 7.044945 5.118950 8.257186 9.599807 7.045759 9.096014 3.799875 2.430735 2.783194 1.400366 2.422877 3.876035 0.000000 6.323836 7.242231 5.125000 6.565922 7.383182 8.647030 7.146628 9.553331 9.046112 8.228402 6.297566 9.371317 10.541550 8.316948 10.249594 4.279845 2.796810 2.400132 2.422345 1.393291 3.391481 1.393186 0.000000 6.045669 7.051908 5.075609 7.069047 8.162711 9.310502 8.278179 10.401877 9.467179 9.496177 7.573456 10.490081 11.306135 9.786253 11.454576 4.649018 3.419342 2.156936 3.903466 1.091239 2.479779 3.413838 2.164400 0.000000 7.023241 7.779483 5.770895 6.486820 6.930893 8.240669 6.299851 8.900522 8.874834 7.150603 5.337630 8.420601 9.942247 6.985443 9.169191 4.687645 3.423564 3.872773 2.165542 3.403684 4.965609 1.089727 2.149438 4.305072 0.000000 2.377257 1.474498 3.648170 3.779232 4.936020 5.137857 6.179190 6.476088 4.486065 7.326230 6.405288 7.456374 6.902590 8.278947 8.486425 4.475120 5.812386 6.150999 7.000797 7.520859 5.503985 8.232284 8.450430 7.981839 9.159122 0.000000 3.652325 2.505648 4.848379 4.196343 5.043900 4.857518 6.407770 6.092288 3.980543 7.384210 6.850326 7.252262 6.308575 8.416506 8.211325 5.428254 6.786028 7.175842 7.912621 8.534033 6.552406 9.165921 9.431640 9.000085 10.059634 1.405887 0.000000 2.780442 2.492561 4.040963 4.979151 6.230105 6.518216 7.400265 7.855431 5.885994 8.597547 7.508053 8.800309 8.286734 9.507615 9.836175 5.155690 6.350545 6.461516 7.626183 7.773004 5.673709 8.765442 8.823377 8.094066 9.743121 1.405653 2.425728 0.000000 4.787593 3.778873 6.038333 5.585184 6.378940 6.055113 7.756116 7.198339 5.092334 8.673953 8.231796 8.432857 7.264721 9.722974 9.338915 6.718956 8.030024 8.288906 9.213690 9.619348 7.561348 10.430576 10.603890 9.984677 11.355820 2.424484 1.390834 2.792649 0.000000 4.015372 2.738788 5.060340 3.723023 4.318751 3.934282 5.717531 5.115007 2.980947 6.582876 6.289888 6.332705 5.275078 7.645575 7.260248 5.367665 6.739087 7.269541 7.747204 8.616166 6.767999 9.027653 9.403197 9.163015 9.858792 2.175747 1.091795 3.421851 2.145814 0.000000 4.162211 3.769638 5.412947 6.192661 7.349418 7.449269 8.590942 8.736274 6.683792 9.723693 8.784062 9.791356 9.030602 10.677517 10.790310 6.501441 7.667093 7.681853 8.969751 8.954459 6.817912 10.081935 10.069293 9.180648 11.077462 2.424182 2.793743 1.389463 2.419664 3.885258 0.000000 2.450331 2.694402 3.558960 5.142993 6.497048 6.992015 7.534136 8.346898 6.495711 8.802303 7.485291 9.164804 8.886785 9.635153 10.223885 4.850165 5.924657 5.955178 7.204069 7.220150 5.166472 8.279041 8.280780 7.513004 9.263605 2.160680 3.412301 1.090814 3.883402 4.322828 2.156981 0.000000 4.992149 4.271548 6.274727 6.446879 7.414078 7.252292 8.747694 8.449624 6.350460 9.758851 9.103700 9.629581 8.580430 10.775389 10.568386 7.180639 8.418672 8.514649 9.687217 9.810798 7.679998 10.846599 10.895154 10.069027 11.821532 2.797344 2.413950 2.413045 1.395536 3.397573 1.396423 3.404557 0.000000 5.752831 4.655748 6.968627 6.159787 6.758796 6.216887 8.156512 7.226436 5.175141 8.945793 8.745012 8.539092 7.130109 10.021678 9.368820 7.524723 8.838868 9.133712 9.977473 10.452257 8.433184 11.201892 11.407608 10.826046 12.101630 3.412514 2.152283 3.884258 1.091640 2.463745 3.409873 4.975026 2.161323 0.000000 4.810394 4.643357 5.985927 7.120967 8.332312 8.496849 9.531457 9.791710 7.757502 10.697305 9.655464 10.817408 10.104297 11.624205 11.824142 7.179754 8.249485 8.139800 9.577357 9.347664 7.223387 10.622912 10.515454 9.481629 11.637429 3.412769 3.885526 2.152153 3.409555 4.977043 1.091799 2.483864 2.161719 4.312316 0.000000 6.057747 5.363867 7.334886 7.514245 8.436055 8.189814 9.784708 9.335117 7.243306 10.756867 10.171861 10.558091 9.381542 11.786810 11.464119 8.254010 9.466435 9.502348 10.751922 10.770877 8.628121 11.890504 11.892608 10.970954 12.877081 3.889685 3.402910 3.402016 2.159088 4.295555 2.159953 4.306132 1.092342 2.489417 2.489649 0.000000 2.985793 3.049940 2.446358 1.442746 2.478590 3.704298 2.913477 4.845198 4.030415 4.275212 2.628159 5.078543 5.791643 4.927777 6.140150 1.366028 2.482374 3.621194 3.071780 4.815904 3.849141 4.418635 5.126952 5.724482 5.138451 4.449146 5.107686 5.442299 6.472958 4.783371 6.739333 5.384880 7.181402 7.136385 7.565907 8.260357 0.000000 4.052611 4.090799 3.403357 2.137860 2.580045 3.798798 2.628157 4.726053 4.302974 3.856541 2.270066 4.753870 5.705842 4.391233 5.750183 2.077815 2.610427 3.801726 2.771508 4.782430 4.245380 4.014187 4.856983 5.745143 4.597609 5.443164 5.974073 6.479247 7.331618 5.524158 7.747831 6.446119 8.119878 7.910442 8.591760 9.184910 1.090473 0.000000 2.416615 1.426561 3.021858 1.376185 2.467131 2.970446 3.670207 4.332022 2.734417 4.836068 3.959750 5.105452 5.007882 5.770101 6.172885 3.156250 4.622037 5.476363 5.457388 6.832626 5.264174 6.820616 7.403443 7.580767 7.577675 2.511960 2.941416 3.767530 4.324581 2.629294 4.921341 4.074736 5.145913 4.971545 5.877836 6.213262 2.503413 3.401434 0.000000 3.320354 2.144778 4.060368 2.115191 2.623661 2.626851 3.912185 3.898706 2.175627 4.853705 4.429564 4.851345 4.406091 5.855240 5.854761 4.230955 5.690423 6.563187 6.457467 7.916274 6.332693 7.833256 8.464796 8.661571 8.543414 2.696134 2.678804 4.012984 3.972326 2.165840 4.966734 4.515270 4.950998 4.462875 5.978172 5.957476 3.458327 4.232800 1.090771 0.000000 7.385689 8.322367 6.190110 7.635734 8.402607 9.659079 8.097435 10.517178 10.079325 9.112895 7.229167 10.275355 11.504301 9.125079 11.111503 5.372196 3.889134 3.394248 3.405526 2.159475 4.298831 2.147576 1.092370 2.499087 2.458906 9.508164 10.488415 9.840580 11.640065 10.463602 11.062740 9.272456 11.905108 12.440159 11.469876 12.885570 6.194410 5.860843 8.492234 9.551321 0.000000 5.098254 5.615563 3.980849 4.006883 4.383389 5.752480 3.772287 6.467510 6.430196 4.799591 2.771917 6.070400 7.539011 4.829092 6.926699 2.800911 2.356165 3.633127 1.344734 4.155705 4.506975 2.417037 3.672845 5.246783 2.696851 7.074528 7.893463 7.849513 9.254743 7.608546 9.216935 7.508289 9.848408 9.963656 9.903648 10.934988 2.848816 2.411879 5.159715 6.041505 4.559030 0.000000 6.464078 6.938789 5.350557 5.136262 5.198932 6.508381 4.256315 6.976776 7.324755 4.951213 3.223388 6.308871 8.052806 4.664082 7.002734 4.210977 3.664040 4.811056 2.385287 5.043229 5.774249 2.817359 4.209822 6.112483 2.509277 8.407179 9.178264 9.210993 10.554625 8.824737 10.582353 8.865181 11.193382 11.225689 11.274326 12.282859 4.127355 3.522865 6.359201 7.148475 4.854613 1.412480 0.000000 7.128342 7.548785 6.029852 5.640412 5.599344 6.821548 4.642560 7.200480 7.644326 5.194250 3.734069 6.490540 8.239178 4.854763 7.112167 4.754139 4.058503 5.070655 2.732994 5.124984 6.074358 2.826462 4.159871 6.150233 2.315907 8.992260 9.680868 9.847455 11.050126 9.262924 11.195719 9.554401 11.744784 11.668283 11.916212 12.825105 4.582498 3.776162 6.932018 7.715259 4.667660 2.085344 1.101967 0.000000 6.901162 7.526232 5.710561 5.947750 6.127724 7.470095 5.206515 7.967004 8.267492 5.904081 4.135133 7.283718 9.051576 5.556257 7.959581 4.738993 4.033054 5.030574 2.719195 5.086471 6.030716 2.809308 4.130997 6.108758 2.313421 8.992545 9.873416 9.673967 11.234664 9.607278 11.059429 9.217258 11.775145 11.967097 11.674555 12.863546 4.903656 4.440622 7.078690 7.901197 4.641864 2.084814 1.101866 1.799777 0.000000 6.664544 6.987396 5.669483 4.996010 4.804453 6.054015 3.673953 6.370731 6.961695 4.182712 2.666702 5.571837 7.444724 3.770637 6.197490 4.595060 4.370966 5.637838 3.260601 6.024349 6.522874 3.888363 5.275590 7.107403 3.598299 8.452615 9.141406 9.338897 10.530520 8.717030 10.700848 9.058894 11.241639 11.153454 11.439792 12.331753 4.259185 3.678810 6.233581 6.893925 5.948881 2.017142 1.096593 1.789978 1.789816 0.000000 2.239224 3.506199 1.308572 4.246687 5.596602 6.748728 5.980287 7.988580 6.833525 7.350695 5.391615 8.252592 8.890308 7.844010 9.311035 2.340057 2.787963 3.041122 3.815828 4.174054 2.864326 4.760589 4.903873 4.773226 5.671939 4.573510 5.887793 4.628552 6.973187 6.226973 5.950750 3.873114 7.001252 7.968131 6.322296 8.015047 3.541184 4.369136 4.229976 5.215925 5.889815 4.275052 5.538069 6.297942 5.645658 5.956835 0.000000 2.261743 3.534213 1.876615 4.766674 6.151371 7.204532 6.648228 8.478940 7.185010 8.010009 6.135684 8.835161 9.326705 8.550899 9.898993 3.177960 3.736297 3.838516 4.789813 4.934475 3.462340 5.699165 5.756686 5.398454 6.608992 4.351841 5.735995 4.140872 6.694553 6.228561 5.393983 3.247598 6.552238 7.737703 5.645338 7.519983 4.282177 5.197400 4.478251 5.368770 6.703190 5.218031 6.461298 7.252740 6.533859 6.827332 0.975618 0.000000 0.2061015 0.1320974 0.0850632 1 -1168.51101286 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 1.75D+02 4.75D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 1.42D+01 6.49D-01. 144 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 3.71D-01 6.96D-02. 144 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 4.56D-03 5.54D-03. 144 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 3.42D-05 4.95D-04. 144 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 2.13D-07 3.12D-05. 135 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 1.24D-09 2.20D-06. 54 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 6.04D-12 1.51D-07. 3 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 2.98D-14 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1056 with 147 vectors. Isotropic polarizability for W= 0.000000 426.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.97280 1.98503 1.98927 1.99551 2.00768 2.01256 2.01983 2.02760 2.03141 2.03718 2.04081 2.04828 2.05165 2.05419 2.05886 2.06574 2.06738 2.08309 2.08495 2.10711 2.11520 2.13078 2.14196 2.15094 2.16925 2.17122 2.18144 2.18658 2.19378 2.20766 2.21742 2.22538 2.22795 2.23129 2.24045 2.25214 2.26462 2.26704 2.27740 2.27917 2.29735 2.32390 2.32934 2.33685 2.34417 2.35027 2.35803 2.36114 2.36421 2.36996 2.37484 2.38200 2.38379 2.39845 2.40680 2.40956 2.41412 2.42022 2.42358 2.42768 2.46195 2.47720 2.49248 2.49954 2.51075 2.52256 2.56650 2.56884 2.58207 2.60565 2.61768 2.63629 2.64838 2.65928 2.67639 2.68426 2.68902 2.69432 2.70039 2.70057 2.71037 2.71912 2.73980 2.74899 2.76084 2.79146 2.80532 2.80647 2.81186 2.81388 2.81653 2.83180 2.84761 2.87349 2.87854 2.89249 2.90609 2.93174 2.93729 2.94444 2.95117 2.95229 2.95379 2.95958 2.96845 2.99788 3.03273 3.07572 3.08335 3.11105 3.12386 3.13192 3.14186 3.14597 3.16287 3.16911 3.20995 3.22309 3.26384 3.31662 3.34443 3.37602 3.42610 3.48771 3.51808 3.57969 3.61851 3.71119 3.72814 3.77286 3.84156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N C C C C C C C H C H C H H H C C C C C H C C H H C C C C H C H C H H H C H C H H O C H H H O H -0.108804 0.130151 0.195821 0.079824 0.020347 -0.048387 -0.045590 -0.032747 0.052381 -0.032523 0.045962 -0.016488 0.055463 0.054747 0.058936 -0.027776 -0.026331 -0.036524 0.227242 -0.047132 0.048593 -0.140956 -0.007954 0.048739 0.045585 0.013979 -0.033456 -0.019921 -0.033679 0.058368 -0.029043 0.046366 -0.002064 0.058129 0.058780 0.063959 0.051378 0.084288 -0.052902 0.090574 0.056591 -0.348023 0.110618 0.065836 0.066687 0.077050 -0.126011 0.249912 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 23 26 27 28 29 31 33 37 39 42 43 47 N C C C C C C C C C C C C C C C C C C C C C C C C O C O -0.108804 0.130151 0.195821 0.079824 0.020347 0.003995 0.000373 0.022716 0.022224 0.042448 -0.027776 -0.026331 0.012069 0.227242 0.001607 -0.095371 0.048637 0.013979 0.024912 0.026446 0.024450 0.029737 0.061895 0.135667 0.037672 -0.348023 0.320192 0.123901 1.00000 406.499 68.988 440.906 155.274 -101.057 433.521 305.640 49.960 349.744 89.507 -53.895 329.683 -15.6432 -9.0990 0.0003 0.0008 0.0010 8.4743 20.5167 36.2058 42.2635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3805 35.9277 42.0842 49.3028 54.5008 55.7385 83.3731 94.3932 103.1446 118.1358 153.9099 177.4381 190.7563 227.6392 241.2216 253.9613 262.1134 273.7183 284.1824 309.8603 336.3684 358.9039 397.3988 417.8670 423.2814 426.3249 455.0051 481.0064 493.3864 511.7244 534.9066 557.2764 578.0134 599.3713 630.1469 631.9637 633.4485 649.1472 660.1978 675.1331 678.4020 710.1258 716.4140 725.0375 762.4566 779.5494 788.6581 800.0200 802.8557 817.1912 827.2044 852.4981 873.3025 877.7597 896.5724 911.7733 935.5287 977.0965 985.9179 994.0422 1006.7981 1016.3116 1017.7129 1021.3726 1027.0336 1029.0085 1035.0723 1051.7150 1056.9352 1060.1117 1061.5167 1078.3641 1086.7744 1095.3605 1106.5256 1116.7152 1120.6516 1162.6100 1168.3978 1172.6224 1179.2293 1181.3635 1193.7207 1197.7318 1213.1618 1237.2146 1266.4648 1289.7001 1316.6086 1327.9499 1331.6060 1335.0900 1342.9367 1362.9163 1369.0043 1379.9601 1401.5713 1430.3886 1470.0400 1471.6547 1475.8603 1484.0859 1490.7346 1508.0352 1509.8767 1537.3256 1539.1905 1545.9805 1559.4183 1594.3082 1650.8944 1664.2243 1665.2773 1668.1264 1685.7799 1690.7064 1694.6080 1725.6361 3043.5020 3141.0257 3191.3258 3207.9293 3209.9571 3211.9115 3215.3746 3217.8945 3218.5199 3221.5242 3226.4478 3228.2935 3233.8210 3234.0075 3236.3381 3240.5887 3242.9406 3247.4630 3249.0823 3729.9627 4.9299 5.0650 3.7018 4.5090 4.8770 3.9713 4.7364 4.5750 4.1066 4.8458 4.7534 5.5934 2.8601 5.4381 4.7143 1.8242 4.5936 3.9401 4.1614 3.7759 4.2664 4.8194 4.9024 2.9029 2.9062 4.4325 5.9158 4.5208 3.6601 3.8949 3.7012 3.8364 5.1727 5.6023 6.1193 5.0715 3.7353 2.1384 2.2930 6.3627 4.0748 2.4712 1.9404 1.5778 3.3315 3.2718 1.5362 2.9115 3.2893 2.2976 5.6090 5.0982 1.2710 1.2471 1.5752 6.7564 1.5941 1.4484 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