Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 301.18790319999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1109,-2.6635,-.3503;2.8988,-2.297,-.2189;5.233,-1.1914,-.6774;5.6358,.575,.7183;-3.0806,-.0884,-.0133;-5.8499,.5568,.2392;1.5423,1.5161,.2831;-3.8982,-.7432,1.017;-3.5809,1.2032,-.4964;-5.3663,-.7768,.5936;-5.0609,1.101,-.8646;-1.7056,-.3487,-.0262;.59,.4821,.1254;-.7988,.7042,.133;1.0295,-.8505,-.0506;-1.2467,-1.6502,-.1973;.1209,-1.9057,-.2101;1.07,2.8864,.4647;2.4852,-1.154,-.0691;2.8903,1.2068,.2597;3.4169,-.0124,.1003;.9126,3.5996,-.8622;4.8738,-.1493,.1021;-6.7912,.4404,-.1081;-5.6762,1.1494,1.0385;-3.5509,-1.7754,1.0614;-3.8308,-.1071,1.8996;-3.5042,1.8867,.3492;-3.0322,1.4095,-1.4154;-5.9461,-1.0755,1.4669;-5.4229,-1.3619,-.3243;-5.1422,.3706,-1.6696;-5.4265,2.1172,-1.0117;-1.1814,1.7162,.2654;.4784,-2.9266,-.3443;.0744,2.7997,.8999;1.8607,3.4006,1.011;3.6162,2.0109,.3799;.8178,2.8641,-1.661;.0196,4.224,-.8354;1.7871,4.224,-1.0451; g16 Output=mol.log NProcShared=52 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 8 9 12 10 11 24 25 13 18 20 10 26 27 11 28 29 30 31 32 33 14 16 14 15 34 17 19 17 35 22 36 37 21 21 38 23 39 40 41 1.3405 1.2247 1.35 1.2186 1.4693 1.4669 1.3995 1.4622 1.4619 1.01 1.01 1.4145 1.4607 1.3832 1.5283 1.09 1.09 1.5285 1.09 1.09 1.09 1.09 1.09 1.09 1.3987 1.3906 1.4065 1.4142 1.09 1.4016 1.4871 1.3913 1.09 1.5146 1.09 1.09 1.4832 1.3376 1.09 1.4633 1.09 1.09 1.09 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 8 8 9 10 10 10 11 11 24 13 13 18 5 5 5 10 10 26 5 5 5 11 11 28 6 6 6 8 8 30 6 6 6 9 9 32 5 5 14 7 7 14 12 12 13 13 13 17 1 1 12 15 15 16 7 7 7 22 22 36 2 2 15 7 7 21 19 19 20 18 18 18 39 39 40 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 9 12 12 11 24 25 24 25 25 18 20 20 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 16 16 14 15 15 13 34 34 17 19 19 12 17 17 16 35 35 22 36 37 36 37 37 15 21 21 21 38 38 20 23 23 39 40 41 40 41 41 4 21 21 115.6927 118.0541 119.7234 110.1228 106.6434 106.6432 106.6357 106.6359 119.9999 118.8103 119.3893 121.8003 110.4919 105.8584 105.8582 107.2515 107.2516 119.9999 110.5289 105.8186 105.8185 107.2742 107.2742 120.0002 111.3957 105.5601 105.56 107.1582 107.1584 120.0 111.444 105.5422 105.5421 107.1553 107.1555 119.9996 119.7311 119.9632 120.3058 123.2803 119.5681 117.1516 121.3794 119.0258 119.5948 121.4745 119.8724 118.6532 120.5815 119.5918 119.8268 119.862 120.4328 119.7053 111.4943 105.6841 105.684 106.9963 106.9963 120.0005 121.5043 121.3418 117.1538 126.1212 118.8297 115.0491 117.8949 123.6095 118.4956 109.4711 109.4714 109.4712 109.4713 109.4715 109.4709 125.76 109.6579 124.5821 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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 18 18 20 20 13 13 13 20 20 20 13 13 18 18 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 16 16 5 5 14 14 7 7 15 15 7 7 14 14 13 13 19 19 13 13 17 17 1 1 12 12 7 7 7 36 36 36 37 37 37 2 2 15 15 7 7 38 38 19 19 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 10 26 27 10 26 27 11 28 29 11 28 29 14 16 14 16 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 14 15 14 15 22 36 37 22 36 37 21 38 21 38 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 13 34 13 34 1 17 1 17 12 34 12 34 17 19 17 19 16 35 16 35 2 21 2 21 15 35 15 35 39 40 41 39 40 41 39 40 41 20 23 20 23 19 23 19 23 3 4 3 4 49.2262 165.03 -66.5777 -159.1483 -43.3444 85.0478 -49.174 66.653 -165.0009 159.7032 -84.4698 43.8763 -120.0044 60.0167 30.4492 -149.5297 59.5567 175.5332 -56.42 174.8821 -69.1413 58.9054 -55.7689 60.2077 -171.7456 -59.5114 56.4755 -175.4986 -174.8417 -58.8547 69.1711 55.8188 171.8058 -60.1684 0.0535 -179.9577 -179.8516 0.1372 -89.9997 25.9054 154.0953 89.903 -154.1919 -26.002 -0.1329 179.8668 179.9649 -0.0353 -53.3921 -168.3844 61.6001 -168.3226 76.6851 -53.3303 61.5381 -53.4542 176.5304 53.3301 -61.6644 168.3245 -61.585 -176.5795 53.4095 168.245 53.2505 -76.7606 -179.9924 0.0077 -0.0136 179.9865 -0.0249 179.9795 179.9963 0.0007 -179.9836 0.0162 0.0274 -179.9728 179.981 -0.0251 -0.0296 179.9643 0.0178 -179.9824 -179.9761 0.0237 179.9687 -0.0948 -0.0373 179.8993 -179.9985 0.0017 -0.0028 179.9974 21.1503 141.1505 -98.8499 -93.9482 26.0519 146.0516 136.2488 -103.7511 16.2486 -179.9582 0.0448 0.1051 -179.8918 0.0067 -179.9961 -179.993 0.0041 30.0128 -150.0035 -149.9842 29.9995 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 41 1.00e+00 60 F Berny optimization. local minimum Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00253 0.00463 0.00571 0.00734 0.00846 0.01047 0.01165 0.01249 0.01472 0.01565 0.01677 0.01899 0.01983 0.02033 0.02077 0.02143 0.02182 0.02311 0.02385 0.02525 0.02727 0.03004 0.03437 0.04031 0.04402 0.04452 0.04714 0.04799 0.05119 0.05175 0.05298 0.05486 0.05596 0.05707 0.05845 0.06020 0.06749 0.07724 0.07918 0.08141 0.08533 0.08728 0.08916 0.09285 0.09787 0.11730 0.11808 0.12121 0.12834 0.14840 0.15414 0.15616 0.15949 0.15995 0.16222 0.16414 0.16830 0.19292 0.20326 0.20936 0.21656 0.22240 0.22568 0.23577 0.24092 0.24388 0.25001 0.25195 0.25871 0.26993 0.27943 0.28823 0.29047 0.29801 0.30147 0.31810 0.32234 0.33724 0.34091 0.34409 0.34491 0.34708 0.34760 0.34769 0.34791 0.34812 0.34816 0.34857 0.34885 0.34921 0.35097 0.35140 0.35342 0.36158 0.36230 0.36342 0.36823 0.37842 0.38257 0.40864 0.42318 0.42997 0.44512 0.45145 0.46055 0.46462 0.47631 0.48644 0.49423 0.50554 0.52060 0.55037 0.56363 0.64835 0.77239 0.83185 -8.87593357e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.57029 2.35203 2.37245 2.39197 2.77976 2.76021 2.66712 2.85454 2.85308 1.93503 1.93844 2.63222 2.78783 2.57490 2.87480 2.05612 2.08299 2.88029 2.08486 2.06355 2.05999 2.06145 2.06037 2.05986 2.63538 2.67569 2.66824 2.66863 2.04065 2.65805 2.81344 2.58906 2.04800 2.89034 2.06499 2.06250 2.75520 2.59058 2.04872 2.92071 2.06594 2.06740 2.06694 1.94765 2.03576 2.05203 1.95232 1.91911 1.91147 1.91595 1.91426 1.84784 2.13183 2.07918 2.07083 1.92692 1.91802 1.93715 1.87839 1.92005 1.88185 1.92214 1.96348 1.91280 1.91639 1.86709 1.87897 1.91209 1.87826 1.85996 1.94875 1.94406 1.91743 1.92220 1.85810 1.87831 1.94080 1.94524 1.91616 2.15085 2.08812 2.04302 2.12244 2.06437 2.09619 2.11967 2.07554 2.08791 2.06336 2.14940 2.07041 2.06777 2.07925 2.13611 2.10762 2.06882 2.10644 1.97692 1.89825 1.85905 1.94407 1.92204 1.85784 2.07963 2.20927 1.99424 2.21278 2.02552 2.04487 2.06629 2.20261 2.01428 1.95194 1.91304 1.93021 1.88744 1.88940 1.89023 2.21255 2.05985 2.01070 1.05742 3.12677 -1.07643 -2.79861 -0.72926 1.35072 -1.04821 1.09581 -3.09766 2.81509 -1.32407 0.76564 -2.16535 1.03046 0.21851 -2.86886 0.95012 3.07205 -1.15517 3.08367 -1.07758 0.97838 -1.17595 0.94599 3.00195 -0.94948 1.15644 -3.07319 -3.08483 -0.97892 1.07464 1.17499 -3.00228 -0.94872 -0.06522 3.09733 3.13284 0.01220 -1.39015 0.78145 2.77755 1.69524 -2.41635 -0.42025 -0.00023 -3.13538 -3.08734 0.06069 -0.98651 -3.06547 1.06688 -3.07989 1.12433 -1.02650 1.15737 -0.92160 -3.07243 0.98082 -1.07465 3.06425 -1.19060 3.03712 0.89283 3.05841 1.00293 -1.14135 -3.08856 0.06546 0.00011 -3.12905 -0.01701 3.11385 -3.10767 0.02319 -3.13902 -0.00995 -0.01876 3.11032 3.13571 -0.01277 0.01474 -3.13374 0.00785 3.12312 -3.12717 -0.01190 3.13290 0.00156 -0.01561 3.13624 3.10325 -0.01145 -0.02754 3.14095 1.06040 -3.12969 -1.04682 -1.08609 1.00701 3.08988 3.14003 -1.05006 1.03281 -3.12046 0.02195 0.00998 -3.13080 -0.01142 3.12944 3.12367 -0.01865 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2.39197 2.77975 2.76021 2.66712 2.85454 2.85308 1.93503 1.93844 2.63222 2.78783 2.57490 2.87480 2.05612 2.08299 2.88029 2.08486 2.06355 2.05999 2.06145 2.06037 2.05986 2.63539 2.67569 2.66824 2.66863 2.04065 2.65805 2.81344 2.58906 2.04799 2.89034 2.06499 2.06250 2.75520 2.59058 2.04872 2.92071 2.06594 2.06740 2.06694 1.94765 2.03576 2.05202 1.95232 1.91911 1.91147 1.91595 1.91426 1.84784 2.13183 2.07918 2.07083 1.92692 1.91802 1.93715 1.87839 1.92005 1.88185 1.92214 1.96348 1.91280 1.91639 1.86710 1.87896 1.91209 1.87825 1.85996 1.94875 1.94406 1.91743 1.92220 1.85810 1.87831 1.94080 1.94524 1.91616 2.15085 2.08812 2.04302 2.12244 2.06437 2.09619 2.11967 2.07554 2.08791 2.06336 2.14940 2.07041 2.06777 2.07925 2.13611 2.10762 2.06882 2.10644 1.97692 1.89825 1.85905 1.94406 1.92204 1.85784 2.07963 2.20927 1.99424 2.21278 2.02552 2.04487 2.06629 2.20262 2.01428 1.95194 1.91304 1.93021 1.88744 1.88940 1.89023 2.21254 2.05985 2.01070 1.05742 3.12677 -1.07643 -2.79861 -0.72926 1.35072 -1.04821 1.09581 -3.09767 2.81510 -1.32407 0.76564 -2.16535 1.03047 0.21851 -2.86885 0.95012 3.07206 -1.15517 3.08368 -1.07758 0.97839 -1.17595 0.94599 3.00195 -0.94948 1.15644 -3.07319 -3.08484 -0.97892 1.07464 1.17498 -3.00228 -0.94873 -0.06522 3.09732 3.13284 0.01220 -1.39015 0.78145 2.77754 1.69524 -2.41636 -0.42026 -0.00023 -3.13538 -3.08734 0.06069 -0.98651 -3.06548 1.06688 -3.07989 1.12433 -1.02650 1.15737 -0.92160 -3.07243 0.98082 -1.07465 3.06425 -1.19059 3.03712 0.89283 3.05841 1.00294 -1.14135 -3.08856 0.06546 0.00011 -3.12905 -0.01701 3.11386 -3.10767 0.02319 -3.13902 -0.00995 -0.01876 3.11032 3.13571 -0.01277 0.01474 -3.13374 0.00785 3.12312 -3.12717 -0.01190 3.13289 0.00156 -0.01562 3.13623 3.10325 -0.01145 -0.02754 3.14094 1.06040 -3.12969 -1.04682 -1.08609 1.00701 3.08987 3.14003 -1.05006 1.03281 -3.12045 0.02196 0.00998 -3.13079 -0.01142 3.12944 3.12367 -0.01865 0.12816 -3.02646 -3.01263 0.11593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000047 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.033241e-11 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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 8 9 12 10 11 24 25 13 18 20 10 26 27 11 28 29 30 31 32 33 14 16 14 15 34 17 19 17 35 22 36 37 21 21 38 23 39 40 41 1.3601 1.2446 1.2554 1.2658 1.471 1.4606 1.4114 1.5106 1.5098 1.024 1.0258 1.3929 1.4753 1.3626 1.5213 1.0881 1.1023 1.5242 1.1033 1.092 1.0901 1.0909 1.0903 1.09 1.3946 1.4159 1.412 1.4122 1.0799 1.4066 1.4888 1.3701 1.0838 1.5295 1.0927 1.0914 1.458 1.3709 1.0841 1.5456 1.0932 1.094 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 10 11 11 24 13 13 18 5 5 5 10 10 26 5 5 5 11 11 28 6 6 6 8 8 30 6 6 6 9 9 32 5 5 14 7 7 14 12 12 13 13 13 17 1 1 12 15 15 16 7 7 7 22 22 36 2 2 15 7 7 21 19 19 20 18 18 18 39 39 40 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 9 12 12 11 24 25 24 25 25 18 20 20 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 16 16 14 15 15 13 34 34 17 19 19 12 17 17 16 35 35 22 36 37 36 37 37 15 21 21 21 38 38 20 23 23 39 40 41 40 41 41 4 21 21 111.5923 116.6402 117.5724 111.8598 109.9567 109.5191 109.776 109.6787 105.8737 122.1449 119.1283 118.6498 110.4044 109.8943 110.9908 107.6241 110.0105 107.8219 110.1305 112.4993 109.5953 109.8012 106.9766 107.6568 109.5549 107.6161 106.5677 111.655 111.3862 109.8607 110.1342 106.4615 107.6191 111.1994 111.454 109.788 123.2348 119.6403 117.0562 121.6069 118.2795 120.1026 121.4483 118.9196 119.6283 118.2219 123.1514 118.6256 118.4748 119.1324 122.3901 120.7579 118.5348 120.6899 113.2695 108.7617 106.5159 111.3868 110.1246 106.4464 119.154 126.5817 114.2614 126.7827 116.0539 117.1624 118.3899 126.2005 115.4096 111.8381 109.6093 110.5931 108.1423 108.2547 108.3024 126.7695 118.0208 115.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 18 18 20 20 13 13 13 20 20 20 13 13 18 18 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 16 16 5 5 14 14 7 7 15 15 7 7 14 14 13 13 19 19 13 13 17 17 1 1 12 12 7 7 7 36 36 36 37 37 37 2 2 15 15 7 7 38 38 19 19 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 10 26 27 10 26 27 11 28 29 11 28 29 14 16 14 16 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 14 15 14 15 22 36 37 22 36 37 21 38 21 38 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 13 34 13 34 1 17 1 17 12 34 12 34 17 19 17 19 16 35 16 35 2 21 2 21 15 35 15 35 39 40 41 39 40 41 39 40 41 20 23 20 23 19 23 19 23 3 4 3 60.5859 179.151 -61.6749 -160.3484 -41.7834 77.3908 -60.0582 62.7854 -177.4831 161.2929 -75.8635 43.8681 -124.0657 59.0411 12.5198 -164.3733 54.4378 176.0157 -66.1864 176.6814 -61.7407 56.0572 -67.377 54.201 171.9989 -54.401 66.2592 -176.0807 -176.748 -56.0878 61.5723 67.3219 -172.0179 -54.3578 -3.7366 177.4637 179.4985 0.6988 -79.6496 44.7737 159.1417 97.1302 -138.4465 -24.0785 -0.013 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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 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 0 301.18790319999977 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0878,-2.6559,-.3647;2.8629,-2.4202,-.1645;5.5269,-1.2199,-.1609;5.5362,.9687,.3784;-3.1058,-.1043,-.0727;-5.889,.5144,.2159;1.541,1.4681,.2562;-3.926,-.8255,.9128;-3.566,1.2703,-.252;-5.3752,-.886,.4541;-5.0091,1.2807,-.7422;-1.7129,-.3253,-.0197;.6073,.4449,.1095;-.7809,.7022,.1244;1.0811,-.878,-.0311;-1.2053,-1.6372,-.1815;.137,-1.9111,-.1719;1.1433,2.8854,.3544;2.5283,-1.2273,-.0457;2.8685,1.1614,.2445;3.4219,-.0845,.1001;.8232,3.5184,-1.0007;4.9668,-.129,.1084;-6.8463,.4786,-.1458;-5.9452,1.0154,1.1093;-3.5694,-1.8485,1.0136;-3.8637,-.3473,1.904;-3.4807,1.8679,.6715;-2.9647,1.7605,-1.0205;-6.0157,-1.3492,1.2047;-5.4706,-1.4177,-.4936;-5.1006,.7853,-1.7092;-5.4002,2.2959,-.8093;-1.1351,1.713,.2615;.4953,-2.9262,-.2976;.2977,2.9664,1.0418;1.9764,3.4094,.8263;3.5509,1.9947,.3685;-.0079,3.013,-1.4995;.5485,4.568,-.8599;1.6949,3.477,-1.6602; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 301.18790319999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0878,-2.6559,-.3647;2.8629,-2.4202,-.1645;5.5269,-1.2199,-.1609;5.5362,.9687,.3784;-3.1058,-.1043,-.0727;-5.889,.5144,.2159;1.541,1.4681,.2562;-3.926,-.8255,.9128;-3.566,1.2703,-.252;-5.3752,-.886,.4541;-5.0091,1.2807,-.7422;-1.7129,-.3253,-.0197;.6073,.4449,.1095;-.7809,.7022,.1244;1.0811,-.878,-.0311;-1.2053,-1.6372,-.1815;.137,-1.9111,-.1719;1.1433,2.8854,.3544;2.5283,-1.2273,-.0457;2.8685,1.1614,.2445;3.4219,-.0845,.1001;.8232,3.5184,-1.0007;4.9668,-.129,.1084;-6.8463,.4786,-.1458;-5.9452,1.0154,1.1093;-3.5694,-1.8485,1.0136;-3.8637,-.3473,1.904;-3.4807,1.8679,.6715;-2.9647,1.7605,-1.0205;-6.0157,-1.3492,1.2047;-5.4706,-1.4177,-.4936;-5.1006,.7853,-1.7092;-5.4002,2.2959,-.8093;-1.1351,1.713,.2615;.4953,-2.9262,-.2976;.2977,2.9664,1.0418;1.9764,3.4094,.8263;3.5509,1.9947,.3685;-.0079,3.013,-1.4995;.5485,4.568,-.8599;1.6949,3.477,-1.6602; remark line goes here 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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 8 9 12 10 11 24 25 13 18 20 10 26 27 11 28 29 30 31 32 33 14 16 14 15 34 17 19 17 35 22 36 37 21 21 38 23 39 40 41 1.3601 1.2446 1.2554 1.2658 1.471 1.4606 1.4114 1.5106 1.5098 1.024 1.0258 1.3929 1.4753 1.3626 1.5213 1.0881 1.1023 1.5242 1.1033 1.092 1.0901 1.0909 1.0903 1.09 1.3946 1.4159 1.412 1.4122 1.0799 1.4066 1.4888 1.3701 1.0838 1.5295 1.0927 1.0914 1.458 1.3709 1.0841 1.5456 1.0932 1.094 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 10 10 10 11 11 24 13 13 18 5 5 5 10 10 26 5 5 5 11 11 28 6 6 6 8 8 30 6 6 6 9 9 32 5 5 14 7 7 14 12 12 13 13 13 17 1 1 12 15 15 16 7 7 7 22 22 36 2 2 15 7 7 21 19 19 20 18 18 18 39 39 40 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 9 12 12 11 24 25 24 25 25 18 20 20 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 16 16 14 15 15 13 34 34 17 19 19 12 17 17 16 35 35 22 36 37 36 37 37 15 21 21 21 38 38 20 23 23 39 40 41 40 41 41 4 21 21 111.5923 116.6402 117.5724 111.8598 109.9567 109.5191 109.776 109.6787 105.8737 122.1449 119.1283 118.6498 110.4044 109.8943 110.9908 107.6241 110.0105 107.8219 110.1305 112.4993 109.5953 109.8012 106.9766 107.6568 109.5549 107.6161 106.5677 111.655 111.3862 109.8607 110.1342 106.4615 107.6191 111.1994 111.454 109.788 123.2348 119.6403 117.0562 121.6069 118.2795 120.1026 121.4483 118.9196 119.6283 118.2219 123.1514 118.6256 118.4748 119.1324 122.3901 120.7579 118.5348 120.6899 113.2695 108.7617 106.5159 111.3868 110.1246 106.4464 119.154 126.5817 114.2614 126.7827 116.0539 117.1624 118.3899 126.2005 115.4096 111.8381 109.6093 110.5931 108.1423 108.2547 108.3024 126.7695 118.0208 115.2049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 18 18 20 20 13 13 13 20 20 20 13 13 18 18 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 16 16 5 5 14 14 7 7 15 15 7 7 14 14 13 13 19 19 13 13 17 17 1 1 12 12 7 7 7 36 36 36 37 37 37 2 2 15 15 7 7 38 38 19 19 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 10 26 27 10 26 27 11 28 29 11 28 29 14 16 14 16 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 14 15 14 15 22 36 37 22 36 37 21 38 21 38 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 13 34 13 34 1 17 1 17 12 34 12 34 17 19 17 19 16 35 16 35 2 21 2 21 15 35 15 35 39 40 41 39 40 41 39 40 41 20 23 20 23 19 23 19 23 3 4 3 4 60.5859 179.151 -61.6749 -160.3484 -41.7834 77.3908 -60.0582 62.7854 -177.4831 161.2929 -75.8635 43.8681 -124.0657 59.0411 12.5198 -164.3733 54.4378 176.0157 -66.1864 176.6814 -61.7407 56.0572 -67.377 54.201 171.9989 -54.401 66.2592 -176.0807 -176.748 -56.0878 61.5723 67.3219 -172.0179 -54.3578 -3.7366 177.4637 179.4985 0.6988 -79.6496 44.7737 159.1417 97.1302 -138.4465 -24.0785 -0.013 -179.6441 -176.8917 3.4772 -56.5228 -175.6387 61.1278 -176.4646 64.4195 -58.8139 66.3123 -52.8036 -176.0371 56.1971 -61.5728 175.5685 -68.2161 174.014 51.1553 175.2339 57.4639 -65.3948 -176.9616 3.7506 0.0064 -179.2814 -0.9744 178.4107 -178.0566 1.3285 -179.8527 -0.5699 -1.0746 178.2083 179.6629 -0.7318 0.8446 -179.5502 0.4497 178.9415 -179.1738 -0.6819 179.5018 0.0897 -0.8945 179.6934 177.8034 -0.6559 -1.5778 179.9629 60.7566 -179.3178 -59.9782 -62.2283 57.6973 177.0368 179.9104 -60.1641 59.1755 -178.7892 1.2576 0.5715 -179.3817 -0.6543 179.3039 178.9732 -1.0686 7.3421 -173.4042 -172.6123 6.6414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00239 0.00456 0.00514 0.00538 0.00676 0.00761 0.00953 0.00979 0.01204 0.01391 0.01616 0.01692 0.01816 0.01905 0.01961 0.02005 0.02078 0.02396 0.02519 0.02627 0.02714 0.02968 0.03417 0.03937 0.03965 0.04140 0.04409 0.04446 0.04450 0.04489 0.04511 0.04587 0.04736 0.05022 0.05835 0.06040 0.06200 0.07001 0.07333 0.07602 0.07848 0.08336 0.08481 0.08914 0.09349 0.09976 0.10602 0.11713 0.11878 0.11984 0.12252 0.12456 0.12550 0.13548 0.15974 0.16287 0.17105 0.18125 0.18325 0.18540 0.19165 0.19505 0.20024 0.20388 0.20896 0.21153 0.21549 0.22530 0.22778 0.23956 0.24596 0.25091 0.25766 0.26198 0.26906 0.28567 0.28731 0.29480 0.30177 0.30718 0.31756 0.32542 0.32851 0.33437 0.34027 0.34160 0.34257 0.34683 0.34799 0.34830 0.34913 0.34974 0.35140 0.35243 0.35323 0.35440 0.36208 0.36667 0.37286 0.37908 0.38479 0.40223 0.41293 0.42705 0.43403 0.43535 0.44463 0.47810 0.48770 0.49193 0.51101 0.52213 0.52552 0.57092 0.73316 0.75326 Angle between quadratic step and forces= 72.56 degrees. 1 2 0.00000423 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.57029 2.35203 2.37245 2.39197 2.77976 2.76021 2.66712 2.85454 2.85308 1.93503 1.93844 2.63222 2.78783 2.57490 2.87480 2.05612 2.08299 2.88029 2.08486 2.06355 2.05999 2.06145 2.06037 2.05986 2.63538 2.67569 2.66824 2.66863 2.04065 2.65805 2.81344 2.58906 2.04800 2.89034 2.06499 2.06250 2.75520 2.59058 2.04872 2.92071 2.06594 2.06740 2.06694 1.94765 2.03576 2.05203 1.95232 1.91911 1.91147 1.91595 1.91426 1.84784 2.13183 2.07918 2.07083 1.92692 1.91802 1.93715 1.87839 1.92005 1.88185 1.92214 1.96348 1.91280 1.91639 1.86709 1.87897 1.91209 1.87826 1.85996 1.94875 1.94406 1.91743 1.92220 1.85810 1.87831 1.94080 1.94524 1.91616 2.15085 2.08812 2.04302 2.12244 2.06437 2.09619 2.11967 2.07554 2.08791 2.06336 2.14940 2.07041 2.06777 2.07925 2.13611 2.10762 2.06882 2.10644 1.97692 1.89825 1.85905 1.94407 1.92204 1.85784 2.07963 2.20927 1.99424 2.21278 2.02552 2.04487 2.06629 2.20261 2.01428 1.95194 1.91304 1.93021 1.88744 1.88940 1.89023 2.21255 2.05985 2.01070 1.05742 3.12677 -1.07643 -2.79861 -0.72926 1.35072 -1.04821 1.09581 -3.09766 2.81509 -1.32407 0.76564 -2.16535 1.03046 0.21851 -2.86886 0.95012 3.07205 -1.15517 3.08367 -1.07758 0.97838 -1.17595 0.94599 3.00195 -0.94948 1.15644 -3.07319 -3.08483 -0.97892 1.07464 1.17499 -3.00228 -0.94872 -0.06522 3.09733 3.13284 0.01220 -1.39015 0.78145 2.77755 1.69524 -2.41635 -0.42025 -0.00023 -3.13538 -3.08734 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-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 2.57029 2.35204 2.37245 2.39197 2.77976 2.76021 2.66712 2.85454 2.85308 1.93503 1.93844 2.63222 2.78783 2.57489 2.87480 2.05612 2.08299 2.88029 2.08486 2.06355 2.05999 2.06145 2.06037 2.05986 2.63538 2.67569 2.66824 2.66863 2.04065 2.65805 2.81344 2.58906 2.04799 2.89034 2.06499 2.06250 2.75520 2.59058 2.04872 2.92071 2.06594 2.06740 2.06694 1.94765 2.03576 2.05202 1.95232 1.91911 1.91147 1.91595 1.91426 1.84784 2.13183 2.07918 2.07083 1.92692 1.91802 1.93715 1.87839 1.92005 1.88185 1.92214 1.96348 1.91280 1.91639 1.86710 1.87896 1.91209 1.87825 1.85996 1.94875 1.94406 1.91743 1.92220 1.85810 1.87831 1.94080 1.94524 1.91616 2.15085 2.08812 2.04302 2.12244 2.06437 2.09619 2.11967 2.07554 2.08791 2.06336 2.14940 2.07041 2.06777 2.07925 2.13611 2.10762 2.06882 2.10644 1.97692 1.89825 1.85905 1.94407 1.92204 1.85784 2.07963 2.20927 1.99424 2.21278 2.02552 2.04487 2.06629 2.20262 2.01428 1.95194 1.91304 1.93021 1.88744 1.88940 1.89023 2.21254 2.05985 2.01071 1.05742 3.12677 -1.07643 -2.79861 -0.72926 1.35072 -1.04821 1.09581 -3.09767 2.81510 -1.32406 0.76565 -2.16535 1.03047 0.21851 -2.86886 0.95012 3.07206 -1.15517 3.08368 -1.07757 0.97839 -1.17595 0.94599 3.00195 -0.94948 1.15644 -3.07319 -3.08484 -0.97892 1.07464 1.17498 -3.00229 -0.94873 -0.06522 3.09732 3.13284 0.01220 -1.39014 0.78145 2.77755 1.69524 -2.41635 -0.42026 -0.00023 -3.13538 -3.08734 0.06069 -0.98651 -3.06548 1.06688 -3.07989 1.12433 -1.02650 1.15737 -0.92160 -3.07243 0.98083 -1.07465 3.06425 -1.19059 3.03712 0.89283 3.05841 1.00294 -1.14135 -3.08856 0.06546 0.00011 -3.12905 -0.01701 3.11385 -3.10767 0.02319 -3.13903 -0.00995 -0.01876 3.11032 3.13571 -0.01277 0.01474 -3.13374 0.00785 3.12312 -3.12717 -0.01190 3.13289 0.00156 -0.01562 3.13624 3.10325 -0.01145 -0.02754 3.14094 1.06040 -3.12969 -1.04682 -1.08609 1.00700 3.08987 3.14002 -1.05006 1.03280 -3.12046 0.02196 0.00998 -3.13080 -0.01142 3.12944 3.12367 -0.01865 0.12815 -3.02647 -3.01264 0.11592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000018 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.185458e-12 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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 8 9 12 10 11 24 25 13 18 20 10 26 27 11 28 29 30 31 32 33 14 16 14 15 34 17 19 17 35 22 36 37 21 21 38 23 39 40 41 1.3601 1.2446 1.2554 1.2658 1.471 1.4606 1.4114 1.5106 1.5098 1.024 1.0258 1.3929 1.4753 1.3626 1.5213 1.0881 1.1023 1.5242 1.1033 1.092 1.0901 1.0909 1.0903 1.09 1.3946 1.4159 1.412 1.4122 1.0799 1.4066 1.4888 1.3701 1.0838 1.5295 1.0927 1.0914 1.458 1.3709 1.0841 1.5456 1.0932 1.094 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 10 11 11 24 13 13 18 5 5 5 10 10 26 5 5 5 11 11 28 6 6 6 8 8 30 6 6 6 9 9 32 5 5 14 7 7 14 12 12 13 13 13 17 1 1 12 15 15 16 7 7 7 22 22 36 2 2 15 7 7 21 19 19 20 18 18 18 39 39 40 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 9 12 12 11 24 25 24 25 25 18 20 20 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 16 16 14 15 15 13 34 34 17 19 19 12 17 17 16 35 35 22 36 37 36 37 37 15 21 21 21 38 38 20 23 23 39 40 41 40 41 41 4 21 21 111.5923 116.6402 117.5724 111.8598 109.9567 109.5191 109.776 109.6787 105.8737 122.1449 119.1283 118.6498 110.4044 109.8943 110.9908 107.6241 110.0105 107.8219 110.1305 112.4993 109.5953 109.8012 106.9766 107.6568 109.5549 107.6161 106.5677 111.655 111.3862 109.8607 110.1342 106.4615 107.6191 111.1994 111.454 109.788 123.2348 119.6403 117.0562 121.6069 118.2795 120.1026 121.4483 118.9196 119.6283 118.2219 123.1514 118.6256 118.4748 119.1324 122.3901 120.7579 118.5348 120.6899 113.2695 108.7617 106.5159 111.3868 110.1246 106.4464 119.154 126.5817 114.2614 126.7827 116.0539 117.1624 118.3899 126.2005 115.4096 111.8381 109.6093 110.5931 108.1423 108.2547 108.3024 126.7695 118.0208 115.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 18 18 20 20 13 13 13 20 20 20 13 13 18 18 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 16 16 5 5 14 14 7 7 15 15 7 7 14 14 13 13 19 19 13 13 17 17 1 1 12 12 7 7 7 36 36 36 37 37 37 2 2 15 15 7 7 38 38 19 19 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 10 26 27 10 26 27 11 28 29 11 28 29 14 16 14 16 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 14 15 14 15 22 36 37 22 36 37 21 38 21 38 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 13 34 13 34 1 17 1 17 12 34 12 34 17 19 17 19 16 35 16 35 2 21 2 21 15 35 15 35 39 40 41 39 40 41 39 40 41 20 23 20 23 19 23 19 23 3 4 3 60.5859 179.151 -61.6749 -160.3484 -41.7834 77.3908 -60.0582 62.7854 -177.4831 161.2929 -75.8635 43.8681 -124.0657 59.0411 12.5198 -164.3733 54.4378 176.0157 -66.1864 176.6814 -61.7407 56.0572 -67.377 54.201 171.9989 -54.401 66.2592 -176.0807 -176.748 -56.0878 61.5723 67.3219 -172.0179 -54.3578 -3.7366 177.4637 179.4985 0.6988 -79.6496 44.7737 159.1417 97.1302 -138.4465 -24.0785 -0.013 -179.6441 -176.8917 3.4772 -56.5228 -175.6387 61.1278 -176.4646 64.4195 -58.8139 66.3123 -52.8036 -176.0371 56.1971 -61.5728 175.5685 -68.2161 174.014 51.1553 175.2339 57.4639 -65.3948 -176.9616 3.7506 0.0064 -179.2814 -0.9744 178.4107 -178.0566 1.3285 -179.8527 -0.5699 -1.0746 178.2083 179.6629 -0.7318 0.8446 -179.5502 0.4497 178.9415 -179.1738 -0.6819 179.5018 0.0897 -0.8945 179.6934 177.8034 -0.6559 -1.5778 179.9629 60.7566 -179.3178 -59.9782 -62.2283 57.6973 177.0368 179.9104 -60.1641 59.1755 -178.7892 1.2576 0.5715 -179.3817 -0.6543 179.3039 178.9732 -1.0686 7.3421 -173.4042 -172.6123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 41 41 41 1.00e+00 60 F 0.000000 4.960313 0.000000 7.751514 2.921882 0.000000 8.474373 4.350411 2.254064 0.000000 2.762645 6.402942 8.704922 8.720107 0.000000 4.983690 9.238647 11.552995 11.435431 2.865682 0.000000 5.528164 4.128387 4.825619 4.028208 4.916666 7.491058 0.000000 2.891575 7.056379 9.521775 9.645622 1.470983 2.476768 5.964834 0.000000 4.196749 7.413373 9.428100 9.129007 1.460639 2.487332 5.135995 2.424585 0.000000 3.822315 8.402543 10.924482 11.068191 2.457327 1.510556 7.308515 1.521278 2.901962 0.000000 4.916622 8.717745 10.844249 10.609336 2.447243 1.509784 6.628425 2.889315 1.524185 2.501907 0.000000 2.385618 5.034615 7.296153 7.374444 1.411379 4.266234 3.725584 2.453077 2.456396 3.735172 3.737166 0.000000 4.135598 3.656706 5.200609 4.963946 3.757985 6.497586 1.392911 4.775975 4.269490 6.138451 5.741835 2.448106 0.000000 3.636372 4.807283 6.600280 6.327888 2.468681 5.112350 2.448544 3.584192 2.867231 4.872172 4.354706 1.394586 1.411971 0.000000 3.648792 2.360323 4.460793 4.840080 4.258000 7.112094 2.407967 5.095503 5.124369 6.474479 6.500474 2.848114 1.412176 2.447047 0.000000 1.360140 4.142944 6.745142 7.249332 2.444060 5.169524 4.168537 3.042696 3.745814 4.284379 4.826710 1.415916 2.775875 2.397092 2.413848 0.000000 2.354034 2.773010 5.433983 6.143920 3.713583 6.507444 3.684268 4.343171 4.882661 5.641579 6.082424 2.441362 2.418954 2.785620 1.406580 1.370071 0.000000 6.454663 5.601376 6.027763 4.792888 5.213084 7.422591 1.475257 6.307170 5.015373 7.531571 6.452192 4.313507 2.510629 2.919305 3.783581 5.124164 4.929139 0.000000 4.842540 1.244643 3.000823 3.748356 5.744982 8.599550 2.886372 6.537358 6.589410 7.926582 7.974162 4.336061 2.551522 3.834360 1.488807 3.758475 2.490289 4.358003 0.000000 6.285473 3.604853 3.591860 2.678012 6.115188 8.781445 1.362576 7.110504 6.454553 8.496728 7.940114 4.823806 2.375822 3.680193 2.725783 4.960809 4.132166 2.441424 2.430165 0.000000 6.097865 2.416165 2.405847 2.378496 6.530030 9.330848 2.443946 7.429690 7.126691 8.840591 8.582261 5.141783 2.863920 4.275862 2.475103 4.888875 3.768388 3.751899 1.457990 1.370877 0.000000 6.855663 6.334540 6.729082 5.533094 5.424298 7.453771 2.509695 6.714596 4.987970 7.741814 6.252280 4.708299 3.274996 3.430830 4.509421 5.600568 5.535143 1.529501 5.132327 3.359958 4.576649 0.000000 7.508353 3.122535 1.255445 1.265776 8.074694 10.875382 3.782719 8.956181 8.654262 10.375404 10.110879 6.683768 4.397074 5.807527 3.959688 6.360315 5.155680 4.875037 2.678872 2.467062 1.545575 5.630530 0.000000 5.702324 10.132715 12.489187 12.403301 3.786307 1.023974 8.454996 3.368910 3.376156 2.094316 2.091438 5.197513 7.458068 6.075486 8.043424 6.024800 7.380948 8.359246 9.529019 9.746591 10.286534 8.294147 11.831426 0.000000 5.525455 9.539848 11.756615 11.504778 3.273032 1.025779 7.548220 2.739488 2.752947 2.090321 2.091581 4.580913 6.652875 5.266675 7.365732 5.582876 6.870202 7.369826 8.840989 8.857252 9.485277 7.518575 11.017399 1.635645 0.000000 2.178671 6.564204 9.193238 9.552585 2.106397 3.405906 6.139141 1.088052 3.365788 2.121428 3.866180 2.614275 4.849917 3.882220 4.864128 2.657316 3.891863 6.712208 6.220028 7.148215 7.267968 7.221895 8.754520 4.183045 3.722317 0.000000 3.691914 7.336398 9.654405 9.613429 2.130830 2.773774 5.934760 1.102271 2.711715 2.162616 3.311289 2.885682 4.882391 3.711012 5.336372 3.616574 4.770813 6.158085 6.740364 7.095958 7.510163 6.734102 9.013831 3.712082 2.611730 1.770026 0.000000 4.845475 7.702469 9.558406 9.066384 2.141021 2.799935 5.054633 2.740629 1.103260 3.349701 2.163240 2.900535 4.364934 2.991156 5.370596 4.265028 5.299108 4.745248 6.797206 6.402646 7.196098 4.903459 8.698543 3.731680 2.644314 3.733189 2.563794 0.000000 4.550074 7.222973 9.040319 8.651536 2.096600 3.410756 4.692143 3.368796 1.091983 3.871535 2.118374 2.630378 3.970742 2.683196 4.930361 3.917055 4.880723 4.475644 6.328446 5.998768 6.741488 4.175998 8.231198 4.180334 3.738264 4.186605 3.715283 1.772129 0.000000 4.427108 9.047191 11.623786 11.811134 3.413043 2.113475 8.120375 2.174056 3.871052 1.090099 3.423463 4.589354 6.948594 5.725207 7.218979 5.014393 6.329859 8.361035 8.635835 9.281943 9.585801 8.679217 11.104319 2.419675 2.367574 2.504085 2.474635 4.130461 4.891892 0.000000 3.604628 8.400047 11.004276 11.296283 2.737583 2.100363 7.619227 2.171308 3.303240 1.090871 2.748800 3.941900 6.385488 5.183510 6.590133 4.282312 5.638495 7.936004 8.013661 8.760000 9.011448 8.014670 10.533869 2.368439 2.952036 2.464137 3.078368 4.014058 4.081447 1.785024 0.000000 4.767239 8.722315 10.925244 10.841316 2.729242 2.097886 6.959866 3.293802 2.171123 2.747439 1.090301 3.945180 6.000348 4.693466 6.617841 4.834829 6.088263 6.903311 8.063337 8.213738 8.755736 6.562311 10.270938 2.363392 2.951289 4.085955 3.983422 3.076327 2.446954 3.726206 2.543175 0.000000 5.974098 9.536021 11.496993 11.080467 3.401118 2.112790 7.071054 3.857700 2.174082 3.423631 1.090029 4.592402 6.352980 4.974851 7.258490 5.784460 6.983273 6.672253 8.709526 8.412415 9.182687 6.345223 10.686257 2.415379 2.370155 4.883717 4.087656 2.461726 2.502583 4.209763 3.727683 1.783705 0.000000 4.515163 5.766207 7.291244 6.713774 2.701482 4.902877 2.687289 3.828451 2.523623 4.976955 4.025204 2.137171 2.160406 1.079868 3.422051 3.380071 3.865322 2.564086 4.707450 4.041509 4.901371 2.947480 6.375730 5.857214 4.933798 4.378982 3.793135 2.386156 2.234453 5.838411 5.400737 4.524284 4.435841 0.000000 2.598047 2.424718 5.314759 6.406107 4.580610 7.270559 4.550858 5.042399 5.840115 6.260222 6.942211 3.423170 3.397452 3.869335 2.146942 2.137122 1.083752 5.883852 2.661323 4.757553 4.098552 6.491138 5.289907 8.094132 7.680877 4.404799 5.522562 6.303287 5.870181 6.865669 6.156803 6.861643 7.892336 4.949066 0.000000 6.267240 6.086902 6.805500 5.645589 4.717556 6.705969 2.099398 5.677549 4.413469 6.882451 5.846976 4.000536 2.706057 2.670549 4.067401 4.994812 5.028817 1.092745 4.872840 3.240767 4.467095 2.180005 5.679153 7.657433 6.541039 6.175608 5.389008 3.952228 4.043534 7.649202 7.406168 6.439479 6.028407 2.057395 6.046113 0.000000 7.397513 5.979272 5.916960 4.339357 6.243663 8.403467 2.069556 7.264967 6.037906 8.522602 7.469230 5.317351 3.343096 3.927433 4.462993 6.050358 5.717322 1.091429 4.750125 2.487552 3.850216 2.163170 4.688095 9.347416 8.280291 7.644339 7.027165 5.672725 5.526608 9.309204 8.972232 7.962312 7.637296 3.588636 6.602771 1.749466 0.000000 7.345697 4.499806 3.810230 2.234779 6.993735 9.556477 2.080769 8.009547 7.180505 9.379784 8.661275 5.765413 3.336665 4.527126 3.809420 6.009518 5.215524 2.567085 3.405614 1.084136 2.100384 3.411253 2.565622 10.519708 9.575154 8.116880 7.925811 7.039239 6.666082 10.168598 9.683746 8.979305 9.033231 4.695697 5.830529 3.461295 2.165660 0.000000 6.143996 6.288307 7.095247 6.200263 4.620605 6.616069 2.805007 5.991945 4.153633 6.915592 5.346601 4.029902 3.092288 2.928194 4.299003 4.979409 5.101964 2.185994 5.150283 3.839781 4.890460 1.093247 6.099611 7.417421 6.785788 6.529361 6.143412 4.252522 3.246581 7.901540 7.105141 5.562514 5.483291 2.461955 6.080387 2.559979 3.082829 4.146288 0.000000 7.705793 7.394215 7.666259 6.274177 5.983686 7.683169 3.440889 7.228631 5.307872 8.158610 6.458181 5.455624 4.235916 4.204889 5.534353 6.483852 6.528530 2.158561 6.177978 4.266973 5.551885 1.094018 6.520773 8.480345 7.659457 7.850989 7.160084 5.086250 4.500045 9.075524 8.496629 6.851483 6.368028 3.498996 7.515435 2.498863 2.494833 4.140679 1.771130 0.000000 7.321071 6.194983 6.244389 5.020294 6.196159 8.355340 2.780584 7.531590 5.876120 8.572692 7.114063 5.362901 3.675312 4.124793 4.690016 6.062359 5.802886 2.170845 5.042938 3.219837 4.331902 1.093780 5.180412 9.177936 8.491158 7.951183 7.630572 5.900143 5.006662 9.536899 8.755713 7.309295 7.242798 3.848760 6.655526 3.084322 2.503221 3.123743 1.772194 1.773353 0.000000 0.5627530 0.1300931 0.1085248 1 -1110.34001143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 3.34D+02 9.25D+00. AX will form 6 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 7.65D+01 1.03D+00. 124 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 5.40D-01 5.25D-02. 123 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 1.60D-03 4.66D-03. 123 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 3.25D-06 1.62D-04. 87 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 4.06D-09 5.49D-06. 26 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 4.11D-12 1.39D-07. 7 vectors produced by pass 7 Test12= 2.95D-14 1.00D-09 XBig12= 3.99D-15 4.37D-09. 2 vectors produced by pass 8 Test12= 2.95D-14 1.00D-09 XBig12= 4.17D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.57D-15 Solved reduced A of dimension 744 with 126 vectors. Isotropic polarizability for W= 0.000000 270.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT45469.100S 2021-10-16T23:21:05.000 -14.39629 -14.37268 -10.27492 -10.26692 -10.26566 -10.25000 -10.24831 -10.24698 -10.24646 -10.24398 -10.24116 -10.23380 -10.22665 -10.20463 -10.19865 -10.19701 -10.18487 -10.16826 -1.22389 -1.03460 -0.99739 -0.98473 -0.97969 -0.96480 -0.89255 -0.86207 -0.81410 -0.80101 -0.77849 -0.76957 -0.73700 -0.72878 -0.69356 -0.65830 -0.64963 -0.64256 -0.62735 -0.59627 -0.59142 -0.56996 -0.55283 -0.53276 -0.52511 -0.51086 -0.50958 -0.49720 -0.48777 -0.47986 -0.46974 -0.46432 -0.46122 -0.45411 -0.44225 -0.43368 -0.42940 -0.42067 -0.41590 -0.41104 -0.40422 -0.39765 -0.39660 -0.39008 -0.38511 -0.37919 -0.37039 -0.36740 -0.35951 -0.35608 -0.35081 -0.34618 -0.33688 -0.28927 -0.25876 -0.23431 -0.22463 -0.21040 -0.20442 -0.20120 -0.18848 -0.04042 -0.01561 0.01552 0.02933 0.06652 0.07402 0.07929 0.08982 0.09852 0.10699 0.11024 0.11296 0.12757 0.13295 0.13476 0.13797 0.14378 0.14485 0.15084 0.15749 0.16153 0.17325 0.17675 0.18085 0.18643 0.19189 0.20237 0.20549 0.20817 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2.76759 2.76771 2.78197 2.79572 2.81051 2.81392 2.81782 2.82453 2.83418 2.83938 2.85012 2.86245 2.86888 2.89803 2.90687 2.91700 2.92197 2.94147 2.95066 2.96327 2.99083 3.02580 3.05148 3.07592 3.10776 3.12237 3.12896 3.16312 3.19372 3.20863 3.21886 3.24575 3.26095 3.28234 3.30046 3.30507 3.31081 3.36659 3.40307 3.40786 3.44132 3.45080 3.45707 3.46253 3.48299 3.53444 3.54008 3.62473 3.70386 3.91072 4.00656 4.07111 4.12860 4.13416 4.15109 4.16768 4.22854 4.27780 4.34868 4.40166 4.41215 4.43901 4.46023 4.49838 4.52165 4.60784 4.63161 4.66954 4.68199 4.73933 4.89692 5.68275 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 F O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.305751 -0.597875 -0.650843 -0.670054 -0.528186 -0.477610 -0.548122 -0.072018 -0.057121 -0.095440 -0.100174 0.245470 0.303735 -0.170348 0.005785 0.330543 -0.196610 -0.080039 0.343423 0.099726 -0.094304 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4478 37.4469 55.2897 64.4724 74.5843 85.8974 89.0317 141.6791 163.7349 185.1622 198.9055 209.6545 230.7013 247.7764 269.3550 276.6659 307.6954 323.6870 345.4436 365.5265 383.5701 394.4080 410.6636 425.8636 454.8577 468.3957 478.3860 496.3960 522.0454 544.4405 561.9584 622.2266 643.2953 663.5613 690.8822 709.6292 746.0902 750.7383 766.6862 788.8611 808.3272 813.7998 826.2595 840.6010 851.6905 864.0522 891.6857 913.6619 922.8799 936.1728 966.1412 974.5617 1031.4566 1041.0253 1057.9416 1061.8515 1070.5145 1100.8597 1108.2106 1144.3922 1161.9221 1174.2921 1192.5155 1201.4629 1223.4577 1260.1151 1272.7231 1278.0635 1290.5964 1311.8439 1334.8767 1348.1440 1358.2779 1366.2405 1372.6315 1388.6925 1396.4316 1408.3901 1410.0553 1422.0609 1423.0710 1438.6558 1443.8746 1453.6893 1489.6575 1493.7375 1500.4737 1501.5043 1505.0402 1510.5740 1514.1623 1521.3097 1537.3214 1581.3946 1637.1221 1648.3899 1666.6384 1675.6263 1709.1168 2981.3405 2990.2647 3056.3862 3086.3800 3114.4025 3118.5740 3124.0988 3128.1965 3132.6119 3143.6638 3176.2391 3179.8642 3183.5773 3222.1847 3229.4314 3258.7304 3442.3638 3501.4940 9.2512 5.3813 3.8016 4.2880 7.5288 3.2852 4.4924 5.5753 5.2515 5.6258 3.7477 1.3100 4.8507 3.0375 2.6865 3.5026 4.1913 3.6417 8.6258 3.6644 4.7761 4.8058 2.5990 6.2470 5.3892 3.5531 2.9690 4.8105 3.2858 4.2075 3.3723 4.4265 3.5130 7.2800 5.2700 4.1432 8.0741 7.9370 3.6334 4.4928 5.9400 1.5180 2.9383 1.5779 1.7053 5.0559 1.3893 2.1848 1.4374 3.3850 2.5102 1.3774 1.7778 2.2719 2.0205 3.0941 2.9399 2.6757 1.9133 1.6739 2.4573 2.4742 2.0508 1.1038 3.1932 1.4987 1.5996 3.5238 1.4960 2.2102 1.1597 1.2529 7.9275 2.5476 1.8502 1.3175 1.4907 2.6668 3.6626 1.3640 1.3098 1.2049 1.5029 1.4268 1.0817 1.1135 1.1131 1.1514 1.0957 2.8190 1.1418 1.3614 2.0798 8.0403 7.4693 10.0862 1.0753 7.9676 11.6215 1.0722 1.0745 1.0353 1.0627 1.0599 1.0635 1.1031 1.0873 1.1027 1.1051 1.0908 1.1106 1.1116 1.0901 1.0906 1.0891 1.0557 1.0934 0.0047 0.0044 0.0068 0.0105 0.0247 0.0143 0.0210 0.0659 0.0830 0.1136 0.0874 0.0339 0.1521 0.1099 0.1148 0.1580 0.2338 0.2248 0.6065 0.2885 0.4140 0.4405 0.2582 0.6675 0.6569 0.4593 0.4003 0.6984 0.5276 0.7348 0.6275 1.0097 0.8565 1.8886 1.4821 1.2293 2.6481 2.6356 1.2583 1.6473 2.2867 0.5923 1.1819 0.6569 0.7288 2.2240 0.6508 1.0746 0.7213 1.7479 1.3805 0.7708 1.1144 1.4506 1.3324 2.0554 1.9850 1.9105 1.3845 1.2916 1.9546 2.0102 1.7183 0.9388 2.8161 1.4021 1.5267 3.3913 1.4681 2.2410 1.2176 1.3416 8.6171 2.8018 2.0539 1.4970 1.7127 3.1166 4.2905 1.6252 1.5629 1.4693 1.8460 1.7764 1.4142 1.4638 1.4766 1.5294 1.4623 3.7899 1.5424 1.8564 2.8960 11.8469 11.7949 16.1472 1.7598 13.1806 20.0011 5.6152 5.6609 5.6982 5.9643 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