Gaussian 16 GINC-EXP-3-45 GFERNAN (SMD = 2-propanol)-MN15/BS1 ES64L-G16RevC.01 8-Dec-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 39 (5D, 7F) def2SVP RMN15 def2SVP FOpt # opt freq=noraman temperature=333.15 mn15/def2svp scrf=(solvent=2-propanol,smd) nosymm 285.1432699999999 0 1 AuxInfo=1/0/N:1,6,7,25,26,27,29,21,24,31,19,34,15,2,17,37,35,36,16,14;39/E:(1,2,3)(4,5)(6,7)(17,18);/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18-1,19.1;/rA:39nCCHHHCCHHHHHHOC3O1NHCHCHHC3C3C3C3HC3HC3HHC3O1OOHNa/rB:s1;s1;s1;s1;s2;s2;s6;s6;s6;s7;s7;s7;s2;s14;s15;s15;s17;s17;s19;s19;s21;s21;s21;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s19;s34;s34;s31;s37;s36;/rC:-2.9589,-.8952,-.2981;-2.1076,-2.1238,-.0011;-2.5193,-.2881,-1.1006;-3.9626,-1.22,-.6118;-3.0664,-.2719,.6022;-1.9812,-3.0439,-1.2092;-2.678,-2.8872,1.1851;-2.9635,-3.4857,-1.4333;-1.6302,-2.5021,-2.0964;-1.2788,-3.8628,-.9892;-2.0617,-3.771,1.4084;-2.7048,-2.2428,2.0766;-3.702,-3.22,.9623;-.7873,-1.7261,.4664;.0833,-1.085,-.321;-.1494,-.685,-1.452;1.2849,-.9499,.3043;1.3683,-1.2874,1.2616;2.2957,-.0631,-.2051;2.1413,.0287,-1.2922;2.2249,1.355,.4172;2.9304,2.0036,-.122;2.5545,1.2934,1.467;.8193,1.885,.3421;-.0813,1.661,1.3935;.3295,2.4751,-.8291;-1.4304,1.9859,1.2746;.2803,1.2034,2.3194;-1.0199,2.8005,-.9654;1.011,2.6584,-1.6656;-1.9126,2.5379,.0812;-2.1319,1.8024,2.092;-1.3966,3.246,-1.8908;3.6658,-.6672,.0136;3.8762,-1.6987,.6108;4.627,.0908,-.5065;-3.2407,2.7839,-.0152;-3.456,3.1545,-.8867;6.4584,-.7736,-.1291;/R:/0/N:1,6,7,25,26,27,29,21,24,31,19,34,15,2,17,39,37,35,16,14,36/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1 g16 Output=NaTyr_optsmd.log nprocshared=40 chk=0.chk mem=80GB # opt freq=noraman temperature=333.15 mn15/def2svp scrf=(solvent=2-pro 1/18=20,19=15,26=3,38=1,112=333150/1,3 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=73,74=-73/1,2,3 4//1 5/5=2,38=5,53=73/2 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=73,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=73/2 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 = 2-propanol)-MN15/BS1 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 1 1 1 1 2 2 2 6 6 6 7 7 7 14 15 15 17 17 19 19 19 21 21 21 24 24 25 25 26 26 27 27 29 29 31 34 34 36 37 2 3 4 5 6 7 14 8 9 10 11 12 13 15 16 17 18 19 20 21 34 22 23 24 25 26 27 28 29 30 31 32 31 33 37 35 36 39 38 1.5239 1.0981 1.1006 1.1003 1.5238 1.5216 1.456 1.1002 1.0972 1.1011 1.1004 1.1004 1.0996 1.3375 1.2221 1.3613 1.0185 1.4379 1.1018 1.5502 1.5133 1.0996 1.1021 1.5042 1.4024 1.3999 1.3928 1.0942 1.3947 1.0944 1.4005 1.0927 1.4004 1.094 1.3541 1.2104 1.3301 2.06 0.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 2 2 2 8 8 9 2 2 2 11 11 12 2 14 14 16 15 15 18 17 17 17 20 20 21 19 19 19 22 22 23 21 21 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 19 19 35 34 31 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 14 15 15 15 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 34 34 34 36 37 3 4 5 4 5 5 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 15 16 17 17 18 19 19 20 21 34 21 34 34 22 23 24 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 37 37 35 36 36 39 38 111.3789 109.0922 110.5998 108.6621 108.8962 108.1342 112.2476 110.301 110.4219 110.2591 110.1391 103.0988 109.2636 111.6815 110.0935 108.6196 108.1509 108.9525 110.5582 110.3048 110.0609 108.6364 108.6395 108.5886 122.1475 125.2987 110.5943 124.1016 118.1069 121.2652 118.6718 107.6013 112.9464 109.8186 108.2711 107.6208 110.3917 108.2684 108.5222 110.1754 107.9516 111.548 110.2839 120.4241 121.1496 118.0276 121.3803 119.2771 119.3317 121.2385 119.4813 119.2557 119.885 121.2505 118.8556 119.9963 120.7152 119.2807 119.4205 118.0325 122.5433 124.6756 111.7347 123.5735 109.3715 110.5279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 1 6 7 2 2 14 14 16 16 15 15 15 18 18 18 17 17 17 20 20 20 34 34 34 17 17 20 20 21 21 19 19 22 22 23 23 21 21 26 26 21 21 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 27 29 19 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 34 34 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 37 37 36 36 6 7 14 6 7 14 6 7 14 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 15 15 15 16 17 18 19 18 19 20 21 34 20 21 34 22 23 24 22 23 24 22 23 24 35 36 35 36 35 36 25 26 25 26 25 26 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 37 29 37 27 37 27 37 38 38 39 39 -61.081 175.5368 62.2344 58.8616 -64.5206 -177.823 177.675 54.2928 -59.0096 -67.1289 53.0642 174.2359 56.2767 176.4697 -62.3585 169.3972 -70.4098 50.7619 -179.5428 -59.3654 60.4338 55.9265 176.1038 -64.097 -61.6346 58.5428 178.342 -65.9608 58.5703 176.2159 5.4204 -173.7616 -2.9777 -166.8511 177.8285 13.9551 -27.0682 92.3702 -143.9345 169.1469 -71.4147 52.2806 -172.164 70.9063 -49.9318 -53.1128 -170.0426 69.1194 64.4572 -52.4726 -173.3106 -4.6776 176.7447 -121.5317 59.8906 120.4984 -58.0793 90.6754 -81.9349 -149.0497 38.34 -29.101 158.2886 -171.4605 7.3271 1.3762 -179.8362 171.1217 -7.0652 -1.6605 -179.8474 0.5543 179.4531 -178.2326 0.6661 0.0157 -178.9636 178.2066 -0.7727 -2.2231 177.0966 178.8519 -1.8285 1.9448 -177.3428 -179.0612 1.6511 -179.3567 -0.0597 178.6583 0.0622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00247 0.00378 0.00450 0.00475 0.00503 0.01012 0.01113 0.01368 0.01864 0.01931 0.02019 0.02107 0.02114 0.02130 0.02144 0.02227 0.02288 0.02346 0.02525 0.03061 0.03164 0.03901 0.04473 0.04609 0.04862 0.05345 0.05576 0.05587 0.05684 0.05710 0.05738 0.05835 0.05874 0.06324 0.06577 0.06783 0.07923 0.09355 0.10293 0.13107 0.15647 0.15907 0.15979 0.15996 0.15998 0.15999 0.16000 0.16000 0.16002 0.16003 0.16005 0.16014 0.16032 0.16063 0.16083 0.16539 0.17920 0.19220 0.20573 0.21758 0.22011 0.22503 0.22965 0.23982 0.24275 0.24899 0.25172 0.25387 0.26229 0.28872 0.30011 0.30241 0.30456 0.31455 0.32351 0.33481 0.33527 0.33575 0.33624 0.33634 0.33644 0.33666 0.33691 0.33731 0.33779 0.33810 0.34306 0.34328 0.34361 0.34371 0.34514 0.35438 0.40437 0.41776 0.42089 0.44693 0.45310 0.45609 0.45644 0.46144 0.46761 0.50066 0.52407 0.53169 0.54293 0.56522 0.60141 0.75108 0.94492 0.95256 -2.26809272e-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 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 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 2.87968 2.07493 2.07960 2.08068 2.87996 2.87636 2.74435 2.07938 2.07299 2.08079 2.07966 2.07946 2.07796 2.53745 2.31249 2.55783 1.92468 2.72282 2.08278 2.92171 2.89004 2.07816 2.08406 2.84084 2.65008 2.64674 2.63469 2.06777 2.63504 2.06829 2.64633 2.06504 2.64717 2.06783 2.56068 2.38085 2.38004 4.30392 1.83501 1.94592 1.90999 1.92041 1.89793 1.89980 1.88876 1.96134 1.92440 1.92108 1.92246 1.92770 1.80038 1.90859 1.94686 1.92119 1.89738 1.88745 1.90125 1.92767 1.92708 1.92227 1.89496 1.89554 1.89556 2.13036 2.17915 1.92851 2.17548 2.08533 2.14876 2.04573 1.89488 1.96797 1.92616 1.89030 1.88587 1.89666 1.87575 1.88507 1.95214 1.88282 1.94177 1.92371 2.10851 2.11220 2.05776 2.11905 2.08161 2.08245 2.11809 2.08394 2.08100 2.09351 2.11641 2.07326 2.09488 2.10762 2.08067 2.08286 2.06264 2.13767 2.06959 2.03873 2.17415 1.54608 1.92887 -1.00693 3.12424 1.14942 1.09341 -1.05861 -3.03342 -3.11660 1.01457 -0.96025 -1.15227 0.94706 3.05972 1.00084 3.10017 -1.07036 2.97826 -1.20559 0.90707 -3.11214 -1.01605 1.07732 0.99655 3.09264 -1.09718 -1.06119 1.03491 3.12828 -1.09926 1.07657 3.13064 -0.01297 3.13874 0.12307 -3.10898 -3.00844 0.04270 -0.49078 1.60387 -2.55468 2.56228 -1.62626 0.49838 -3.08104 1.17494 -0.94492 -0.98376 -3.01096 1.15236 1.06091 -0.96630 -3.08616 -0.11228 3.06794 -2.18169 0.99853 2.05401 -1.04896 1.55401 -1.48113 -2.63123 0.61681 -0.54340 2.70464 -3.02489 0.10326 0.01349 -3.14154 3.02365 -0.09928 -0.01451 -3.13743 0.00275 3.14110 -3.12539 0.01296 -0.00071 -3.13622 3.12224 -0.01327 -0.01822 3.12774 3.12653 -0.01068 0.01724 -3.12893 -3.13035 0.00667 -3.13546 0.01065 3.11265 0.01226 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00007 0.00008 0.00007 -0.00019 -0.00017 -0.00010 -0.00011 -0.00008 -0.00010 -0.00013 -0.00010 -0.00015 -0.00014 -0.00011 -0.00016 -0.00003 -0.00001 -0.00004 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00012 -0.00012 -0.00015 -0.00014 -0.00013 -0.00013 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00005 -0.00004 -0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00005 -0.00003 -0.00017 -0.00017 2.87968 2.07493 2.07960 2.08068 2.87996 2.87636 2.74435 2.07938 2.07298 2.08079 2.07966 2.07946 2.07796 2.53745 2.31249 2.55783 1.92468 2.72281 2.08278 2.92170 2.89003 2.07816 2.08406 2.84083 2.65008 2.64674 2.63469 2.06777 2.63504 2.06829 2.64633 2.06504 2.64717 2.06783 2.56069 2.38087 2.38001 4.30408 1.83501 1.94592 1.90999 1.92041 1.89793 1.89980 1.88876 1.96134 1.92440 1.92109 1.92246 1.92770 1.80038 1.90860 1.94686 1.92119 1.89738 1.88745 1.90125 1.92767 1.92708 1.92227 1.89496 1.89554 1.89556 2.13038 2.17916 1.92850 2.17547 2.08537 2.14876 2.04570 1.89490 1.96800 1.92614 1.89030 1.88589 1.89661 1.87571 1.88507 1.95217 1.88282 1.94177 1.92371 2.10851 2.11220 2.05775 2.11905 2.08161 2.08245 2.11809 2.08394 2.08101 2.09351 2.11640 2.07327 2.09488 2.10762 2.08067 2.08286 2.06264 2.13767 2.06958 2.03875 2.17415 1.54607 1.92887 -1.00698 3.12420 1.14938 1.09336 -1.05865 -3.03347 -3.11665 1.01453 -0.96029 -1.15223 0.94710 3.05976 1.00086 3.10020 -1.07033 2.97829 -1.20556 0.90710 -3.11213 -1.01604 1.07733 0.99656 3.09266 -1.09716 -1.06117 1.03492 3.12829 -1.09919 1.07665 3.13071 -0.01315 3.13856 0.12298 -3.10909 -3.00852 0.04260 -0.49090 1.60378 -2.55483 2.56214 -1.62637 0.49821 -3.08107 1.17493 -0.94496 -0.98374 -3.01093 1.15237 1.06092 -0.96627 -3.08616 -0.11240 3.06782 -2.18184 0.99839 2.05388 -1.04908 1.55406 -1.48114 -2.63121 0.61678 -0.54339 2.70461 -3.02494 0.10323 0.01348 -3.14153 3.02368 -0.09924 -0.01452 -3.13744 0.00277 3.14112 -3.12539 0.01296 -0.00070 -3.13622 3.12226 -0.01326 -0.01824 3.12775 3.12652 -0.01068 0.01724 -3.12895 -3.13033 0.00667 -3.13551 0.01062 3.11248 0.01209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001226 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.694055e-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 1 1 1 1 2 2 2 6 6 6 7 7 7 14 15 15 17 17 19 19 19 21 21 21 24 24 25 25 26 26 27 27 29 29 31 34 34 36 37 2 3 4 5 6 7 14 8 9 10 11 12 13 15 16 17 18 19 20 21 34 22 23 24 25 26 27 28 29 30 31 32 31 33 37 35 36 39 38 1.5239 1.098 1.1005 1.101 1.524 1.5221 1.4522 1.1004 1.097 1.1011 1.1005 1.1004 1.0996 1.3428 1.2237 1.3535 1.0185 1.4409 1.1022 1.5461 1.5293 1.0997 1.1028 1.5033 1.4024 1.4006 1.3942 1.0942 1.3944 1.0945 1.4004 1.0928 1.4008 1.0942 1.3551 1.2599 1.2595 2.2775 0.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 7 2 2 2 8 8 9 2 2 2 11 11 12 2 14 14 16 15 15 18 17 17 17 20 20 21 19 19 19 22 22 23 21 21 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 19 19 35 34 31 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 14 15 15 15 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 34 34 34 36 37 3 4 5 4 5 5 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 15 16 17 17 18 19 19 20 21 34 21 34 34 22 23 24 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 37 37 35 36 36 39 38 111.4928 109.4345 110.0314 108.7432 108.8506 108.2181 112.3766 110.2603 110.07 110.1491 110.4488 103.1539 109.3542 111.5471 110.0763 108.7118 108.1432 108.9337 110.4474 110.4135 110.1381 108.5733 108.6065 108.6076 122.0609 124.8564 110.4952 124.6457 119.4808 123.115 117.2119 108.5684 112.7564 110.361 108.3061 108.0526 108.6705 107.4725 108.0067 111.8491 107.8778 111.2554 110.2202 120.8085 121.0203 117.9007 121.4125 119.2672 119.3159 121.3576 119.4012 119.2327 119.9493 121.2611 118.7893 120.0277 120.7577 119.2137 119.3393 118.1805 122.4797 118.5789 116.8106 124.5698 88.5837 110.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 5 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 1 6 7 2 2 14 14 16 16 15 15 15 18 18 18 17 17 17 20 20 20 34 34 34 17 17 20 20 21 21 19 19 22 22 23 23 21 21 26 26 21 21 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 27 29 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 34 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 37 37 36 6 7 14 6 7 14 6 7 14 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 15 15 15 16 17 18 19 18 19 20 21 34 20 21 34 22 23 24 22 23 24 22 23 24 35 36 35 36 35 36 25 26 25 26 25 26 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 37 29 37 27 37 27 37 38 38 39 -57.6927 179.0057 65.857 62.648 -60.6536 -173.8024 -178.5679 58.1305 -55.0183 -66.0201 54.2627 175.3093 57.3437 177.6265 -61.3269 170.6419 -69.0753 51.9713 -178.3127 -58.2153 61.7259 57.0979 177.1953 -62.8635 -60.8016 59.2958 179.237 -62.9829 61.683 179.3722 -0.7429 179.8363 7.0515 -178.1313 -172.3708 2.4464 -28.1194 91.8951 -146.3722 146.8076 -93.1778 28.5549 -176.5306 67.3191 -54.14 -56.3651 -172.5154 66.0255 60.7856 -55.3647 -176.8239 -6.4332 175.7799 -125.0016 57.2116 117.686 -60.1009 89.0384 -84.8625 -150.7584 35.3407 -31.1346 154.9645 -173.3134 5.9165 0.773 -179.9972 173.2421 -5.6881 -0.8311 -179.7613 0.1578 179.9719 -179.0717 0.7424 -0.0409 -179.692 178.8911 -0.76 -1.0442 179.2065 179.1371 -0.6122 0.9876 -179.2743 -179.3558 0.3822 -179.6487 0.6103 178.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.1432699999999 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0.96156 0.97104 0.99651 0.99966 1.01619 1.02204 1.02788 1.05259 1.06760 1.07224 1.08137 1.09923 1.10597 1.11643 1.12789 1.13515 1.14885 1.15542 1.16739 1.19028 1.21018 1.23676 1.24368 1.24771 1.26661 1.26892 1.27429 1.28622 1.30432 1.30729 1.31573 1.32252 1.33226 1.34507 1.36661 1.38202 1.38902 1.42503 1.44616 1.46400 1.48346 1.51226 1.52004 1.53673 1.55222 1.56156 1.56482 1.56886 1.57738 1.58980 1.59259 1.61448 1.62515 1.64171 1.65434 1.68953 1.69360 1.70723 1.71761 1.72866 1.73267 1.73585 1.74308 1.75436 1.76002 1.76917 1.77214 1.78264 1.78783 1.80176 1.81349 1.82052 1.82840 1.83169 1.84114 1.84256 1.84761 1.85294 1.86080 1.87058 1.87563 1.88262 1.88740 1.89565 1.90539 1.91412 1.92509 1.94084 1.94591 1.95887 1.96267 1.97621 1.98743 2.00385 2.01568 2.02008 2.03176 2.03900 2.05786 2.09509 2.10639 2.11833 2.13351 2.13749 2.14544 2.15587 2.16210 2.16832 2.17276 2.19203 2.20941 2.21774 2.22630 2.23756 2.24596 2.25649 2.29264 2.30167 2.30954 2.33659 2.34257 2.35085 2.36370 2.37794 2.38895 2.39929 2.42654 2.44041 2.44485 2.45087 2.48907 2.52027 2.54218 2.55490 2.56474 2.57834 2.59955 2.60699 2.61547 2.62357 2.64801 2.66358 2.67534 2.68503 2.69616 2.70362 2.71001 2.71999 2.72197 2.75113 2.77328 2.78706 2.79501 2.80989 2.83722 2.84265 2.84753 2.86316 2.88552 2.89263 2.89634 2.90560 2.91435 2.91557 2.92771 2.94030 2.95786 2.98675 2.99069 3.00193 3.01918 3.03211 3.04413 3.09697 3.14515 3.19807 3.20788 3.21409 3.23688 3.31857 3.35575 3.38223 3.44657 3.51881 3.56693 3.64663 3.66757 3.69742 3.76027 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 C C H H H C C H H H H H H O C O N H C H C H H C C C C H C H C H H C O O O H Na 0.093039 -0.173523 0.013143 0.022769 0.012171 0.079137 0.068911 0.023432 0.020890 0.019321 0.020782 0.020848 0.025568 -0.304243 0.205900 -0.313296 -0.139813 0.152073 0.010875 0.026595 0.167797 0.006304 -0.003399 -0.041304 -0.012561 -0.037479 -0.049753 -0.012283 -0.052361 -0.006876 0.129487 -0.008236 -0.007528 0.150822 -0.418394 -0.432088 -0.229983 0.224715 0.748541 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2000 -3.3003 1.8649 9.0338 -37.9729 -113.0631 -120.1312 -23.5388 15.5382 -9.3025 52.4161 -22.6740 -29.7421 -23.5388 15.5382 -9.3025 525.2053 -14.3727 3.8485 -19.9983 -187.9529 56.6421 -24.3162 13.9407 -43.6677 17.4592 -435.4787 -3230.3664 -619.1373 -1157.5175 508.8616 -68.3410 -69.6254 -28.4930 42.3538 -992.1006 -837.9300 -609.8324 -98.2393 82.0675 -29.9271 0 -1135.5872537 6.589E-9 3.496E-6 38.9700957,-16.8575797,-22.112516,-17.5004971,11.5522835,-6.9162154 C01 [X(C14H18N1Na1O5)] 3.226123 -1.298434 0.7337238 -0.000001707 0.000001314 0.000000325 -0.000002560 0.000004706 0.000000341 -0.000000043 0.000003361 -0.000000022 -0.000001610 0.000004676 -0.000001669 -0.000001472 0.000002519 -0.000000385 -0.000004081 0.000001237 -0.000000112 -0.000003782 0.000002955 -0.000000678 -0.000003829 0.000004379 -0.000002167 -0.000002515 0.000003127 -0.000000962 -0.000004618 0.000001781 -0.000001852 -0.000005124 0.000001328 -0.000002043 -0.000003655 0.000001608 -0.000001481 -0.000004579 0.000003591 -0.000002284 -0.000000206 -0.000001091 -0.000005367 -0.000004258 0.000001564 -0.000001604 0.000001516 0.000002265 0.000003659 0.000003386 -0.000008592 -0.000000967 -0.000001395 0.000000410 0.000000029 -0.000005703 -0.000001191 0.000003265 0.000000935 -0.000002515 -0.000000702 -0.000003151 -0.000003202 0.000000839 0.000004013 -0.000007098 0.000000053 0.000002173 -0.000003122 0.000002011 0.000007606 -0.000001769 -0.000001558 0.000001969 -0.000002382 0.000000929 0.000003598 -0.000001150 -0.000000039 0.000002147 0.000002097 0.000000242 0.000000872 -0.000001399 0.000000963 0.000003685 0.000001756 0.000001330 0.000004033 -0.000001176 0.000001854 0.000004443 0.000002835 0.000001172 0.000003031 0.000001547 0.000001262 0.000005483 0.000001993 0.000001393 0.000006744 0.000003281 -0.000003037 -0.000000472 -0.000003249 -0.000002924 -0.000011537 -0.000012439 0.000004538 0.000003534 0.000003324 0.000001634 0.000004303 0.000003922 0.000001563 0.000002825 -0.000011202 0.000002451 285.1432699999999 AuxInfo=1/0/N:1,6,7,25,26,27,29,21,24,31,19,34,15,2,17,37,35,36,16,14;39/E:(1,2,3)(4,5)(6,7)(17,18);/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17-1,18-1,19.1;/rA:39nCCHHHCCHHHHHHOC3O1NHCHCHHC3C3C3C3HC3HC3HHCOOOHNa3/rB:s1;s1;s1;s1;s2;s2;s6;s6;s6;s7;s7;s7;s2;s14;s15;s15;s17;s17;s19;s19;s21;s21;s21;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s19;s34;s34;s31;s37;s34s35s36;/rC:-2.9524,-1.089,.1062;-2.0475,-2.3147,.0741;-2.6643,-.3561,-.659;-3.9933,-1.3975,-.0737;-2.9018,-.6087,1.0957;-2.05,-3.0023,-1.286;-2.4556,-3.2997,1.1604;-3.0485,-3.4218,-1.4806;-1.7994,-2.3017,-2.092;-1.3233,-3.8295,-1.2927;-1.7852,-4.1725,1.1595;-2.407,-2.8214,2.1502;-3.4846,-3.6475,.9889;-.6951,-1.9458,.4536;.0388,-1.0855,-.2704;-.3338,-.5453,-1.3032;1.2557,-.9079,.2952;1.5278,-1.4837,1.09;2.2476,-.0088,-.2374;2.0958,.0764,-1.3258;2.1627,1.4074,.3771;2.9099,2.0335,-.1317;2.4483,1.3355,1.4399;.7835,1.9914,.2481;-.1841,1.7744,1.2398;.3882,2.6583,-.9184;-1.5037,2.1914,1.0711;.1003,1.2556,2.1603;-.928,3.0803,-1.1024;1.1225,2.8372,-1.71;-1.8867,2.8392,-.1099;-2.2558,2.0206,1.8453;-1.2272,3.5961,-2.0199;3.6524,-.5634,.0031;3.7782,-1.6025,.7044;4.6121,.0881,-.4876;-3.1819,3.2145,-.2428;-3.3248,3.6462,-1.1008;6.0395,-1.4255,.439;/R:/0/N:1,6,7,25,26,27,29,21,24,31,19,15,2,34,17,39,37,16,14,35,36/E:(1,2,3)(4,5)(6,7)(20,21)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,16.3,18.1 Gaussian 16 GINC-EXP-3-45 GFERNAN (SMD = 2-propanol)-MN15/BS1 ES64L-G16RevC.01 RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/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 0 285.1432699999999 AuxInfo=1/0/N:1,6,7,25,26,27,29,21,24,31,19,34,15,2,17,37,35,36,16,14;39/E:(1,2,3)(4,5)(6,7)(17,18);/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17-1,18-1,19.1;/rA:39nCCHHHCCHHHHHHOC3O1NHCHCHHC3C3C3C3HC3HC3HHCOOOHNa3/rB:s1;s1;s1;s1;s2;s2;s6;s6;s6;s7;s7;s7;s2;s14;s15;s15;s17;s17;s19;s19;s21;s21;s21;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s19;s34;s34;s31;s37;s34s35s36;/rC:-2.9524,-1.089,.1062;-2.0475,-2.3147,.0741;-2.6643,-.3561,-.659;-3.9933,-1.3975,-.0737;-2.9018,-.6087,1.0957;-2.05,-3.0023,-1.286;-2.4556,-3.2997,1.1604;-3.0485,-3.4218,-1.4806;-1.7994,-2.3017,-2.092;-1.3233,-3.8295,-1.2927;-1.7852,-4.1725,1.1595;-2.407,-2.8214,2.1502;-3.4846,-3.6475,.9889;-.6951,-1.9458,.4536;.0388,-1.0855,-.2704;-.3338,-.5453,-1.3033;1.2557,-.9079,.2952;1.5278,-1.4837,1.09;2.2476,-.0088,-.2374;2.0958,.0764,-1.3258;2.1627,1.4074,.3771;2.9099,2.0335,-.1317;2.4483,1.3355,1.4399;.7835,1.9914,.2481;-.1841,1.7744,1.2398;.3882,2.6583,-.9184;-1.5037,2.1914,1.0711;.1003,1.2556,2.1603;-.928,3.0803,-1.1024;1.1225,2.8372,-1.71;-1.8867,2.8392,-.1099;-2.2558,2.0206,1.8453;-1.2272,3.5961,-2.0199;3.6524,-.5634,.0031;3.7782,-1.6025,.7044;4.6121,.0881,-.4876;-3.1819,3.2145,-.2428;-3.3248,3.6462,-1.1008;6.0395,-1.4255,.439;/R:/0/N:1,6,7,25,26,27,29,21,24,31,19,15,2,34,17,39,37,16,14,35,36/E:(1,2,3)(4,5)(6,7)(20,21)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,16.3,18.1 (SMD = 2-propanol)-MN15/BS1 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 1 1 1 1 2 2 2 6 6 6 7 7 7 14 15 15 17 17 19 19 19 21 21 21 24 24 25 25 26 26 27 27 29 29 31 34 34 36 37 2 3 4 5 6 7 14 8 9 10 11 12 13 15 16 17 18 19 20 21 34 22 23 24 25 26 27 28 29 30 31 32 31 33 37 35 36 39 38 1.5239 1.098 1.1005 1.101 1.524 1.5221 1.4522 1.1004 1.097 1.1011 1.1005 1.1004 1.0996 1.3428 1.2237 1.3535 1.0185 1.4409 1.1022 1.5461 1.5293 1.0997 1.1028 1.5033 1.4024 1.4006 1.3942 1.0942 1.3944 1.0945 1.4004 1.0928 1.4008 1.0942 1.3551 1.2599 1.2595 2.2775 0.971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 7 2 2 2 8 8 9 2 2 2 11 11 12 2 14 14 16 15 15 18 17 17 17 20 20 21 19 19 19 22 22 23 21 21 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 19 19 35 34 31 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 14 15 15 15 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 34 34 34 36 37 3 4 5 4 5 5 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 15 16 17 17 18 19 19 20 21 34 21 34 34 22 23 24 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 37 37 35 36 36 39 38 111.4928 109.4345 110.0314 108.7432 108.8506 108.2181 112.3766 110.2603 110.07 110.1491 110.4488 103.1539 109.3542 111.5471 110.0763 108.7118 108.1432 108.9337 110.4474 110.4135 110.1381 108.5733 108.6065 108.6076 122.0609 124.8564 110.4952 124.6457 119.4808 123.115 117.2119 108.5684 112.7564 110.361 108.3061 108.0526 108.6705 107.4725 108.0067 111.8491 107.8778 111.2554 110.2202 120.8085 121.0203 117.9007 121.4125 119.2672 119.3159 121.3576 119.4012 119.2327 119.9493 121.2611 118.7893 120.0277 120.7577 119.2137 119.3393 118.1805 122.4797 118.5789 116.8106 124.5698 88.5837 110.5159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 5 5 5 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 1 6 7 2 2 14 14 16 16 15 15 15 18 18 18 17 17 17 20 20 20 34 34 34 17 17 20 20 21 21 19 19 22 22 23 23 21 21 26 26 21 21 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 27 29 19 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 34 34 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 37 37 36 36 6 7 14 6 7 14 6 7 14 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 15 15 15 16 17 18 19 18 19 20 21 34 20 21 34 22 23 24 22 23 24 22 23 24 35 36 35 36 35 36 25 26 25 26 25 26 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 37 29 37 27 37 27 37 38 38 39 39 -57.6927 179.0057 65.857 62.648 -60.6536 -173.8024 -178.5679 58.1305 -55.0183 -66.0201 54.2627 175.3093 57.3437 177.6265 -61.3269 170.6419 -69.0753 51.9713 -178.3127 -58.2153 61.7259 57.0979 177.1953 -62.8635 -60.8016 59.2958 179.237 -62.9829 61.683 179.3722 -0.7429 179.8363 7.0515 -178.1313 -172.3708 2.4464 -28.1194 91.8951 -146.3722 146.8076 -93.1778 28.5549 -176.5306 67.3191 -54.14 -56.3651 -172.5154 66.0255 60.7856 -55.3647 -176.8239 -6.4332 175.7799 -125.0016 57.2116 117.686 -60.1009 89.0384 -84.8625 -150.7584 35.3407 -31.1346 154.9645 -173.3134 5.9165 0.773 -179.9972 173.2421 -5.6881 -0.8311 -179.7613 0.1578 179.9719 -179.0717 0.7424 -0.0409 -179.692 178.8911 -0.76 -1.0442 179.2065 179.1371 -0.6122 0.9876 -179.2743 -179.3558 0.3822 -179.6487 0.6103 178.3419 0.7022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00193 0.00250 0.00283 0.00296 0.00361 0.00533 0.00666 0.00749 0.00925 0.01104 0.01422 0.01824 0.01864 0.02084 0.02292 0.02312 0.02414 0.02557 0.02576 0.02887 0.03149 0.03423 0.03780 0.03951 0.04045 0.04072 0.04080 0.04181 0.04195 0.04257 0.04374 0.05079 0.05562 0.05707 0.05871 0.06058 0.06849 0.07271 0.09697 0.10008 0.10296 0.10573 0.10991 0.11140 0.11161 0.11459 0.11629 0.11791 0.11955 0.12845 0.13319 0.13737 0.13864 0.14138 0.15385 0.15964 0.16642 0.17380 0.17644 0.18031 0.18303 0.18768 0.18800 0.19363 0.21619 0.22582 0.23409 0.23613 0.24678 0.26659 0.29225 0.29858 0.29900 0.31335 0.31729 0.33014 0.33259 0.34239 0.34365 0.34765 0.34864 0.34945 0.34994 0.35029 0.35088 0.35096 0.35300 0.35677 0.35932 0.36346 0.36572 0.36594 0.36908 0.37559 0.39164 0.40408 0.42384 0.47041 0.47350 0.48599 0.49927 0.52600 0.53018 0.53044 0.53337 0.54233 0.58308 0.67708 0.84042 0.85273 Angle between quadratic step and forces= 67.80 degrees. 1 2 0.00032032 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 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 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 2.87968 2.07493 2.07960 2.08068 2.87996 2.87636 2.74435 2.07938 2.07299 2.08079 2.07966 2.07946 2.07796 2.53745 2.31249 2.55783 1.92468 2.72282 2.08278 2.92171 2.89004 2.07816 2.08406 2.84084 2.65008 2.64674 2.63469 2.06777 2.63504 2.06829 2.64633 2.06504 2.64717 2.06783 2.56068 2.38085 2.38004 4.30392 1.83501 1.94592 1.90999 1.92041 1.89793 1.89980 1.88876 1.96134 1.92440 1.92108 1.92246 1.92770 1.80038 1.90859 1.94686 1.92119 1.89738 1.88745 1.90125 1.92767 1.92708 1.92227 1.89496 1.89554 1.89556 2.13036 2.17915 1.92851 2.17548 2.08533 2.14876 2.04573 1.89488 1.96797 1.92616 1.89030 1.88587 1.89666 1.87575 1.88507 1.95214 1.88282 1.94177 1.92371 2.10851 2.11220 2.05776 2.11905 2.08161 2.08245 2.11809 2.08394 2.08100 2.09351 2.11641 2.07326 2.09488 2.10762 2.08067 2.08286 2.06264 2.13767 2.06959 2.03873 2.17415 1.54608 1.92887 -1.00693 3.12424 1.14942 1.09341 -1.05861 -3.03342 -3.11660 1.01457 -0.96025 -1.15227 0.94706 3.05972 1.00084 3.10017 -1.07036 2.97826 -1.20559 0.90707 -3.11214 -1.01605 1.07732 0.99655 3.09264 -1.09718 -1.06119 1.03491 3.12828 -1.09926 1.07657 3.13064 -0.01297 3.13874 0.12307 -3.10898 -3.00844 0.04270 -0.49078 1.60387 -2.55468 2.56228 -1.62626 0.49838 -3.08104 1.17494 -0.94492 -0.98376 -3.01096 1.15236 1.06091 -0.96630 -3.08616 -0.11228 3.06794 -2.18169 0.99853 2.05401 -1.04896 1.55401 -1.48113 -2.63123 0.61681 -0.54340 2.70464 -3.02489 0.10326 0.01349 -3.14154 3.02365 -0.09928 -0.01451 -3.13743 0.00275 3.14110 -3.12539 0.01296 -0.00071 -3.13622 3.12224 -0.01327 -0.01822 3.12774 3.12653 -0.01068 0.01724 -3.12893 -3.13035 0.00667 -3.13546 0.01065 3.11265 0.01226 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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-0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00014 0.00014 0.00014 -0.00031 -0.00028 -0.00023 -0.00013 -0.00020 -0.00010 -0.00016 -0.00012 -0.00016 -0.00005 -0.00002 -0.00005 -0.00007 -0.00003 -0.00006 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 -0.00007 -0.00006 -0.00008 -0.00006 -0.00005 -0.00003 0.00000 -0.00006 -0.00003 -0.00009 -0.00004 -0.00010 -0.00008 -0.00006 -0.00003 -0.00000 0.00007 0.00005 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00020 -0.00019 -0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00018 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00000 0.00000 -0.00004 -0.00006 0.00001 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00014 0.00014 0.00014 -0.00031 -0.00028 -0.00023 -0.00013 -0.00020 -0.00010 -0.00016 -0.00012 -0.00016 -0.00005 -0.00002 -0.00005 -0.00007 -0.00003 -0.00006 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 -0.00007 -0.00006 -0.00008 -0.00006 -0.00005 -0.00003 0.00000 -0.00006 -0.00003 -0.00009 -0.00004 -0.00010 -0.00008 -0.00006 -0.00003 -0.00000 0.00007 0.00005 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00020 -0.00019 2.87968 2.07493 2.07960 2.08068 2.87996 2.87636 2.74435 2.07938 2.07299 2.08079 2.07966 2.07946 2.07796 2.53744 2.31249 2.55783 1.92468 2.72281 2.08279 2.92169 2.89005 2.07816 2.08406 2.84082 2.65008 2.64674 2.63469 2.06777 2.63504 2.06829 2.64633 2.06504 2.64717 2.06783 2.56069 2.38085 2.38001 4.30411 1.83501 1.94591 1.90999 1.92042 1.89792 1.89980 1.88877 1.96134 1.92440 1.92109 1.92246 1.92769 1.80038 1.90860 1.94686 1.92120 1.89737 1.88746 1.90125 1.92767 1.92708 1.92226 1.89496 1.89554 1.89556 2.13039 2.17916 1.92850 2.17547 2.08537 2.14875 2.04572 1.89489 1.96802 1.92615 1.89030 1.88587 1.89661 1.87569 1.88508 1.95219 1.88281 1.94178 1.92370 2.10850 2.11222 2.05775 2.11905 2.08161 2.08245 2.11809 2.08394 2.08101 2.09351 2.11640 2.07327 2.09488 2.10761 2.08068 2.08286 2.06264 2.13768 2.06959 2.03874 2.17415 1.54606 1.92887 -1.00703 3.12414 1.14931 1.09329 -1.05872 -3.03354 -3.11671 1.01447 -0.96036 -1.15220 0.94713 3.05978 1.00089 3.10022 -1.07031 2.97832 -1.20553 0.90712 -3.11214 -1.01604 1.07733 0.99656 3.09266 -1.09715 -1.06117 1.03493 3.12830 -1.09912 1.07671 3.13077 -0.01327 3.13846 0.12284 -3.10911 -3.00864 0.04260 -0.49094 1.60375 -2.55483 2.56222 -1.62628 0.49832 -3.08111 1.17491 -0.94498 -0.98378 -3.01095 1.15234 1.06086 -0.96631 -3.08620 -0.11235 3.06788 -2.18177 0.99847 2.05396 -1.04899 1.55401 -1.48118 -2.63126 0.61672 -0.54344 2.70454 -3.02497 0.10321 0.01346 -3.14154 3.02372 -0.09923 -0.01448 -3.13743 0.00277 3.14112 -3.12540 0.01294 -0.00071 -3.13623 3.12226 -0.01326 -0.01822 3.12775 3.12654 -0.01068 0.01722 -3.12894 -3.13035 0.00667 -3.13545 0.01067 3.11245 0.01207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001360 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.863004e-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 1 1 1 1 2 2 2 6 6 6 7 7 7 14 15 15 17 17 19 19 19 21 21 21 24 24 25 25 26 26 27 27 29 29 31 34 34 36 37 2 3 4 5 6 7 14 8 9 10 11 12 13 15 16 17 18 19 20 21 34 22 23 24 25 26 27 28 29 30 31 32 31 33 37 35 36 39 38 1.5239 1.098 1.1005 1.101 1.524 1.5221 1.4522 1.1004 1.097 1.1011 1.1005 1.1004 1.0996 1.3428 1.2237 1.3535 1.0185 1.4409 1.1022 1.5461 1.5293 1.0997 1.1028 1.5033 1.4024 1.4006 1.3942 1.0942 1.3944 1.0945 1.4004 1.0928 1.4008 1.0942 1.3551 1.2599 1.2595 2.2775 0.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 7 2 2 2 8 8 9 2 2 2 11 11 12 2 14 14 16 15 15 18 17 17 17 20 20 21 19 19 19 22 22 23 21 21 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 19 19 35 34 31 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 14 15 15 15 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 34 34 34 36 37 3 4 5 4 5 5 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 15 16 17 17 18 19 19 20 21 34 21 34 34 22 23 24 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 37 37 35 36 36 39 38 111.4928 109.4345 110.0314 108.7432 108.8506 108.2181 112.3766 110.2603 110.07 110.1491 110.4488 103.1539 109.3542 111.5471 110.0763 108.7118 108.1432 108.9337 110.4474 110.4135 110.1381 108.5733 108.6065 108.6076 122.0609 124.8564 110.4952 124.6457 119.4808 123.115 117.2119 108.5684 112.7564 110.361 108.3061 108.0526 108.6705 107.4725 108.0067 111.8491 107.8778 111.2554 110.2202 120.8085 121.0203 117.9007 121.4125 119.2672 119.3159 121.3576 119.4012 119.2327 119.9493 121.2611 118.7893 120.0277 120.7577 119.2137 119.3393 118.1805 122.4797 118.5789 116.8106 124.5698 88.5837 110.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 5 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 1 6 7 2 2 14 14 16 16 15 15 15 18 18 18 17 17 17 20 20 20 34 34 34 17 17 20 20 21 21 19 19 22 22 23 23 21 21 26 26 21 21 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 27 29 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 34 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 37 37 36 6 7 14 6 7 14 6 7 14 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 15 15 15 16 17 18 19 18 19 20 21 34 20 21 34 22 23 24 22 23 24 22 23 24 35 36 35 36 35 36 25 26 25 26 25 26 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 37 29 37 27 37 27 37 38 38 39 -57.6927 179.0057 65.857 62.648 -60.6536 -173.8024 -178.5679 58.1305 -55.0183 -66.0201 54.2627 175.3093 57.3437 177.6265 -61.3269 170.6419 -69.0753 51.9713 -178.3127 -58.2153 61.7259 57.0979 177.1953 -62.8635 -60.8016 59.2958 179.237 -62.9829 61.683 179.3722 -0.7429 179.8363 7.0515 -178.1313 -172.3708 2.4464 -28.1194 91.8951 -146.3722 146.8076 -93.1778 28.5549 -176.5306 67.3191 -54.14 -56.3651 -172.5154 66.0255 60.7856 -55.3647 -176.8239 -6.4332 175.7799 -125.0016 57.2116 117.686 -60.1009 89.0384 -84.8625 -150.7584 35.3407 -31.1346 154.9645 -173.3134 5.9165 0.773 -179.9972 173.2421 -5.6881 -0.8311 -179.7613 0.1578 179.9719 -179.0717 0.7424 -0.0409 -179.692 178.8911 -0.76 -1.0442 179.2065 179.1371 -0.6122 0.9876 -179.2743 -179.3558 0.3822 -179.6487 0.6103 178.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 39 39 39 1.00e+00 60 F 0.000000 1.523863 0.000000 1.098006 2.180334 0.000000 1.100479 2.156194 1.786956 0.000000 1.101050 2.164235 1.788620 1.783533 0.000000 2.532388 1.524010 2.787918 2.796601 3.482390 0.000000 2.499071 1.522103 3.466756 2.739684 2.728534 2.497501 0.000000 2.822996 2.155208 3.197043 2.640036 3.817390 1.100362 2.709470 0.000000 2.762661 2.180357 2.566503 3.115158 3.774028 1.096976 3.464793 1.785673 0.000000 3.481509 2.164976 3.776746 3.811701 4.309221 1.101106 2.753222 1.782640 1.788755 0.000000 3.461157 2.167555 4.317910 3.754578 3.735170 2.723939 1.100509 3.021513 3.751343 2.518791 0.000000 2.734334 2.167047 3.746382 3.080526 2.500587 3.459376 1.100403 3.735608 4.316917 3.747524 1.787025 0.000000 2.758313 2.162961 3.771137 2.539758 3.096001 2.765715 1.099607 2.517853 3.760723 3.147998 1.786751 1.786678 0.000000 2.439276 1.452250 2.764550 3.384771 2.658908 2.445019 2.330642 3.385003 2.797606 2.644290 2.577743 2.564280 3.311094 0.000000 3.014792 2.445864 2.826612 4.048920 3.277336 3.011433 3.629326 4.056406 2.859490 3.229501 3.860231 3.854164 4.534744 1.342759 0.000000 3.023082 2.822171 2.425276 3.953441 3.514786 2.997093 4.261269 3.959211 2.419763 3.430007 4.618285 4.626569 4.980460 2.275673 1.223718 0.000000 4.216143 3.597026 4.071953 5.284599 4.244412 4.220654 4.499192 5.291379 4.120061 4.208036 4.544407 4.529624 5.518722 2.215357 1.353547 2.283168 0.000000 4.603880 3.808583 4.680191 5.643066 4.515270 4.555447 4.378415 5.595234 4.675977 4.394109 4.267406 4.289089 5.460429 2.357940 2.055801 3.173935 1.018497 0.000000 5.322074 4.884871 4.942156 6.395604 5.352920 5.341349 5.907979 6.422045 5.007528 5.334995 5.962529 5.939427 6.899409 3.590147 2.457457 2.843839 1.440854 2.110812 0.000000 5.375160 4.984351 4.825944 6.388778 5.595430 5.164092 6.188246 6.222953 4.627667 5.191061 6.268366 6.383939 7.096873 3.878760 2.587465 2.507962 2.074177 2.931290 1.102162 0.000000 5.698115 5.627677 5.242399 6.779817 5.498165 6.321200 6.640664 7.343576 5.962556 6.508786 6.879890 6.473631 7.603748 4.406414 3.338313 3.587316 2.487951 3.044605 1.546100 2.162324 0.000000 6.646279 6.597354 6.087714 7.709045 6.501101 7.161890 7.674740 8.190406 6.694402 7.324083 7.888362 7.552931 8.626649 5.401283 4.241542 4.306336 3.401581 3.971594 2.149605 2.432833 1.099714 0.000000 6.068262 5.949883 5.779733 7.159187 5.702815 6.817730 6.753622 7.834271 6.614140 6.954736 6.952647 6.431017 7.760947 4.649798 3.819925 4.336158 2.786689 2.986257 2.158902 3.059142 1.102835 1.780519 0.000000 4.844114 5.156272 4.268585 5.865625 4.589155 5.942999 6.270560 6.853870 5.529808 6.379273 6.739643 6.079485 7.110709 4.210735 3.207933 3.176478 2.937919 3.652332 2.525939 2.804716 1.503307 2.160547 2.149933 0.000000 4.140932 4.642372 3.780993 5.127976 3.617462 5.716448 5.559918 6.527322 5.506822 6.254139 6.159190 5.185700 6.352396 3.836557 3.241806 3.445347 3.187461 3.683546 3.357833 3.829200 2.527063 3.394272 2.676200 1.402362 0.000000 5.123616 5.625685 4.297889 6.029962 5.055113 6.174335 6.921454 7.006775 5.546630 6.720145 7.463333 6.874334 7.641936 4.924826 3.815493 3.306424 3.865619 4.742211 3.321792 3.122114 2.528184 2.714457 3.399281 1.400592 2.401349 0.000000 3.713528 4.646957 3.290875 4.515350 3.129800 5.729589 5.573697 6.356519 5.502798 6.470733 6.370706 5.206560 6.166257 4.260465 3.862252 3.807313 4.221604 4.764167 4.541541 4.813970 3.812966 4.577363 4.060433 2.438964 1.394217 2.784877 0.000000 4.362934 4.659618 4.264859 5.365379 3.690792 5.884727 5.318223 6.711869 5.860511 6.309292 5.832759 4.786307 6.185783 3.714076 3.375284 3.927795 3.081239 3.269127 3.458082 4.186216 2.730510 3.708367 2.457259 2.159698 1.094215 3.395347 2.152920 0.000000 4.789780 5.634148 3.875636 5.523139 4.726149 6.187958 6.939644 6.849632 5.541237 6.923697 7.645553 6.899068 7.494869 5.266646 4.356719 3.679467 4.756835 5.627437 4.513874 4.268043 3.813097 4.094839 4.572397 2.436926 2.782913 1.394404 2.417794 3.877097 0.000000 5.942954 6.306705 5.063815 6.839731 5.995160 6.659210 7.661884 7.525016 5.923912 7.113444 8.113308 7.705776 8.400076 5.555433 4.316809 3.705117 4.250256 5.164778 3.396191 2.952420 2.735413 2.516323 3.732931 2.159788 3.396791 1.094494 3.879305 4.304113 2.152420 0.000000 4.075886 5.159656 3.334088 4.731639 3.791014 5.960909 6.294705 6.513727 5.510479 6.796108 7.126379 6.117267 6.770330 4.963234 4.374524 3.910267 4.907054 5.637934 5.021913 4.997098 4.322556 4.863881 4.843043 2.824289 2.419575 2.421076 1.400379 3.407302 1.400821 3.408198 0.000000 3.630282 4.687735 3.476641 4.287728 2.809319 5.922504 5.367907 6.427246 5.864561 6.703669 6.248656 4.853914 5.862598 4.483831 4.403300 4.493446 4.827961 5.212158 5.360666 5.724627 4.696198 5.531146 4.770970 3.433495 2.172388 3.877556 1.092774 2.497164 3.402204 4.971951 2.151550 0.000000 5.426498 6.324204 4.420141 6.031182 5.494709 6.689906 7.692583 7.270462 5.925996 7.461735 8.412585 7.743790 8.162022 6.092177 5.155690 4.296864 5.640069 6.562490 5.314756 4.889979 4.693319 4.808618 5.530787 3.429521 3.877141 2.168497 3.406457 4.971313 1.094248 2.488592 2.157765 4.298842 0.000000 6.626428 5.963268 6.354654 7.691404 6.644820 6.334614 6.792221 7.434615 6.093717 6.091250 6.628022 6.813565 7.837068 4.584182 3.661319 4.194828 2.438921 2.557739 1.529343 2.144374 2.498640 2.704312 2.668356 3.849417 4.659750 4.677954 5.942660 4.536427 5.956395 4.571573 6.501682 6.706521 6.723418 0.000000 6.776572 5.902797 6.702072 7.813016 6.764887 6.315773 6.476790 7.395099 6.278407 5.913753 6.145237 6.467827 7.550554 4.493459 3.898771 4.696465 2.648234 2.286257 2.402013 3.125837 3.431689 3.830586 3.307809 4.700324 5.233538 5.681521 6.513609 4.880073 6.880509 5.709036 7.244498 7.130059 7.713699 1.259892 0.000000 7.678456 7.102012 7.291909 8.742433 7.710450 7.387247 8.009068 8.484668 7.027979 7.157078 7.860747 8.043035 9.038273 5.760975 4.726429 5.052533 3.587523 3.804197 2.379639 2.652244 2.913396 2.609300 3.154874 4.338456 5.369408 4.963092 6.652554 5.360025 6.326408 4.607474 7.067178 7.506299 6.982182 1.259460 2.230310 0.000000 4.323738 5.653277 3.631899 4.685892 4.060424 6.404523 6.703118 6.752101 5.979958 7.360322 7.647564 6.539071 6.978238 5.770483 5.372534 4.834509 6.080794 6.784674 6.314233 6.234925 5.675796 6.206291 6.169413 4.178672 3.641319 3.675834 2.364215 4.515032 2.416016 4.563264 1.355055 2.577494 2.669196 7.812883 8.517300 8.401236 0.000000 4.900754 6.208374 4.080431 5.190408 4.807027 6.772091 7.356218 7.083571 6.219871 7.741313 8.283173 7.296651 7.588796 6.371982 5.864504 5.153202 6.608278 7.393500 6.719830 6.494328 6.108111 6.512472 6.717399 4.629894 4.341240 3.846551 3.185915 5.299187 2.462736 4.561195 1.923903 3.530593 2.290695 8.223184 9.014455 8.719527 0.971043 0.000000 9.004332 8.143928 8.837724 10.045929 9.002576 8.420371 8.729286 9.500632 8.283883 7.936534 8.324200 8.730438 9.795320 6.754718 6.052051 6.665543 4.813941 4.558792 4.104060 4.574208 4.801993 4.699422 4.639174 6.272005 7.043717 7.103306 8.389418 6.739806 8.439451 6.853161 9.017415 9.092066 9.168842 2.575193 2.283716 2.277538 10.345524 10.760295 0.000000 0.3655728 0.2012158 0.1428820 1 -1135.58725370 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 19.2640, EpsInf= 1.8978) 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 1.31D+02 5.82D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.49D+01 6.58D-01. 117 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 2.44D-01 4.06D-02. 117 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 1.65D-03 4.05D-03. 117 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 7.92D-06 3.55D-04. 117 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 2.74D-08 1.51D-05. 68 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 6.33D-11 5.73D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.00D-09 XBig12= 1.28D-13 2.20D-08. 2 vectors produced by pass 8 Test12= 2.44D-14 1.00D-09 XBig12= 3.00D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 775 with 120 vectors. Isotropic polarizability for W= 0.000000 233.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12738.900S Sun Dec 8 11:39:33 2024 -18.76938 -14.11218 -10.19854 -10.15022 -10.11157 -10.10976 -10.08274 -10.04993 -10.04961 -10.04713 -10.04681 -10.04630 -10.04484 -10.03576 -10.03335 -10.03293 -2.21055 -1.21409 -1.21318 -1.21250 -1.12863 -1.08085 -1.07123 -1.03151 -0.97475 -0.95132 -0.88654 -0.84308 -0.80792 -0.77530 -0.75537 -0.71951 -0.71887 -0.68990 -0.65387 -0.64812 -0.61323 -0.61135 -0.57770 -0.55913 -0.54086 -0.53073 -0.51929 -0.51560 -0.50250 -0.49267 -0.48742 -0.47944 -0.46932 -0.46809 -0.46106 -0.45711 -0.45215 -0.44944 -0.44142 -0.43251 -0.42149 -0.41782 -0.40970 -0.39352 -0.39056 -0.38829 -0.38717 -0.37850 -0.36980 -0.36629 -0.36321 -0.33159 -0.31693 -0.31450 -0.30810 -0.30163 -0.28914 -0.28051 -0.24679 0.01850 0.03095 0.03905 0.07211 0.08492 0.09931 0.11320 0.11762 0.11987 0.12309 0.12638 0.13133 0.14205 0.15647 0.15961 0.16717 0.16910 0.17317 0.17695 0.17910 0.18120 0.19960 0.20201 0.21434 0.21582 0.21838 0.22059 0.22310 0.23610 0.24036 0.25233 0.26004 0.26741 0.27532 0.28246 0.28525 0.29937 0.31481 0.33838 0.35123 0.35511 0.35641 0.36685 0.36714 0.37013 0.38068 0.39481 0.40225 0.41047 0.42017 0.42870 0.43150 0.44174 0.45265 0.45971 0.46458 0.47637 0.47914 0.49330 0.50267 0.50661 0.51797 0.52042 0.52930 0.54394 0.55211 0.55585 0.56445 0.57500 0.58918 0.59380 0.59614 0.60646 0.61437 0.62345 0.63323 0.64599 0.65464 0.65734 0.67039 0.67519 0.68124 0.68735 0.68836 0.69078 0.69785 0.69876 0.70157 0.71023 0.71266 0.71989 0.72568 0.73062 0.73229 0.73595 0.74070 0.74701 0.75272 0.75754 0.75951 0.76948 0.77120 0.78065 0.78179 0.78679 0.79633 0.80385 0.82133 0.82806 0.82958 0.85347 0.86647 0.88074 0.92995 0.93526 0.94826 0.96156 0.97104 0.99651 0.99966 1.01619 1.02204 1.02788 1.05259 1.06760 1.07224 1.08137 1.09923 1.10597 1.11643 1.12789 1.13515 1.14885 1.15542 1.16739 1.19028 1.21018 1.23676 1.24368 1.24771 1.26661 1.26892 1.27429 1.28622 1.30432 1.30729 1.31573 1.32252 1.33226 1.34507 1.36661 1.38202 1.38902 1.42503 1.44616 1.46400 1.48346 1.51226 1.52004 1.53673 1.55222 1.56156 1.56482 1.56886 1.57738 1.58980 1.59259 1.61448 1.62515 1.64171 1.65434 1.68953 1.69360 1.70723 1.71761 1.72866 1.73267 1.73585 1.74308 1.75436 1.76002 1.76917 1.77214 1.78264 1.78783 1.80176 1.81349 1.82052 1.82840 1.83169 1.84114 1.84256 1.84761 1.85294 1.86080 1.87058 1.87563 1.88262 1.88740 1.89565 1.90539 1.91412 1.92509 1.94084 1.94591 1.95887 1.96267 1.97621 1.98743 2.00385 2.01568 2.02008 2.03176 2.03900 2.05786 2.09509 2.10639 2.11833 2.13351 2.13749 2.14544 2.15587 2.16210 2.16832 2.17276 2.19203 2.20941 2.21774 2.22630 2.23756 2.24596 2.25649 2.29264 2.30167 2.30954 2.33659 2.34257 2.35085 2.36370 2.37794 2.38895 2.39929 2.42654 2.44041 2.44485 2.45087 2.48907 2.52027 2.54218 2.55490 2.56474 2.57834 2.59955 2.60699 2.61547 2.62357 2.64801 2.66358 2.67534 2.68503 2.69616 2.70362 2.71001 2.71999 2.72197 2.75113 2.77328 2.78706 2.79501 2.80989 2.83722 2.84265 2.84753 2.86316 2.88552 2.89263 2.89634 2.90560 2.91435 2.91557 2.92771 2.94030 2.95786 2.98675 2.99069 3.00193 3.01918 3.03211 3.04413 3.09697 3.14515 3.19807 3.20788 3.21409 3.23688 3.31857 3.35575 3.38223 3.44657 3.51881 3.56693 3.64663 3.66757 3.69742 3.76027 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 C C H H H C C H H H H H H O C O N H C H C H H C C C C H C H C H H C O O O H Na 0.093039 -0.173523 0.013143 0.022769 0.012171 0.079137 0.068911 0.023432 0.020890 0.019321 0.020782 0.020848 0.025568 -0.304243 0.205900 -0.313296 -0.139812 0.152073 0.010875 0.026595 0.167797 0.006304 -0.003399 -0.041305 -0.012561 -0.037480 -0.049752 -0.012283 -0.052361 -0.006876 0.129487 -0.008236 -0.007528 0.150822 -0.418394 -0.432088 -0.229983 0.224716 0.748541 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 7 14 15 16 17 19 21 24 25 26 27 29 31 34 35 36 37 39 C C C C O C O N C C C C C C C C C O O O Na 0.141122 -0.173523 0.142780 0.136109 -0.304243 0.205900 -0.313296 0.012260 0.037470 0.170702 -0.041305 -0.024844 -0.044356 -0.057988 -0.059888 0.129487 0.150822 -0.418394 -0.432088 -0.005267 0.748541 0.00000 278.568 -13.534 201.621 -0.359 -35.152 220.857 250.552 -12.059 186.509 -0.408 -37.032 216.588 -12.9672 -4.8294 -0.0008 -0.0006 -0.0005 12.7337 22.3753 25.9458 40.2980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9051 25.7368 40.1553 48.0323 54.7766 57.5055 79.9310 92.5634 104.8231 126.8606 135.7160 182.7994 184.8678 205.2659 218.8066 244.8256 253.5357 283.4638 297.4986 317.4061 320.5343 344.6985 357.9278 365.3468 375.0598 416.4904 417.1209 430.1819 439.9110 454.3982 457.7504 483.8431 499.4542 557.3655 573.4811 635.4637 689.5916 734.3914 742.7150 775.2232 781.5972 784.7242 825.0716 843.9143 857.4108 877.1236 892.2420 915.0958 920.2462 922.8804 935.2157 977.6280 999.8666 1003.0279 1009.3369 1017.9298 1021.9539 1026.3907 1095.8864 1103.0815 1150.5672 1162.7609 1166.3957 1189.4159 1197.0493 1219.9746 1237.9256 1257.4286 1263.2387 1268.7329 1307.5279 1321.4565 1339.1900 1353.1999 1361.7725 1367.1159 1372.8945 1380.5507 1402.4746 1417.2996 1422.2648 1423.1588 1427.3074 1432.8219 1449.3328 1468.8177 1494.7870 1541.3723 1562.3208 1667.6923 1690.9838 1702.2930 1794.1482 3075.7972 3077.4269 3082.0727 3082.7725 3117.8206 3161.3259 3171.7172 3172.9557 3175.7298 3186.1535 3198.1471 3208.4410 3209.6248 3215.3613 3224.4118 3237.4302 3629.8882 3836.8927 5.2880 5.8803 4.6309 6.8961 6.1061 7.7171 4.7870 4.4601 4.0196 6.0496 4.0281 4.6993 7.6554 1.4617 4.6218 5.0785 1.0600 1.0730 3.2944 4.1338 3.0999 2.6758 4.6778 1.8965 1.7675 2.9875 2.8486 3.0029 3.0077 2.9440 3.0409 1.5038 3.1777 2.6007 3.7533 6.5437 4.2625 6.1206 3.7581 5.5486 8.0127 3.9601 5.3965 1.2581 1.9994 4.2946 2.1681 2.5250 1.4937 1.5429 1.2076 1.4899 1.5042 2.5080 2.3160 1.4243 1.8124 1.6559 1.3978 3.1946 1.0876 1.3890 1.3476 2.1519 1.5448 1.6324 2.0949 2.0752 1.9271 1.9076 1.4335 2.4032 2.1377 2.0376 1.5829 1.4953 1.3835 4.9648 1.0470 1.0473 1.0604 1.1705 1.1539 1.1118 1.0818 3.4289 9.6666 4.1608 3.7844 7.1536 12.1581 7.4081 11.8715 1.0369 1.0378 1.0392 1.0649 1.0847 1.1030 1.1044 1.1044 1.1054 1.1049 1.1043 1.1033 1.0887 1.0901 1.0973 1.0961 1.0780 1.0664 0.0012 0.0023 0.0044 0.0094 0.0108 0.0150 0.0180 0.0225 0.0260 0.0574 0.0437 0.0925 0.1541 0.0363 0.1304 0.1793 0.0401 0.0508 0.1718 0.2454 0.1876 0.1873 0.3531 0.1491 0.1465 0.3053 0.2920 0.3274 0.3429 0.3581 0.3754 0.2074 0.4670 0.4760 0.7273 1.5569 1.1943 1.9449 1.2214 1.9646 2.8840 1.4368 2.1645 0.5279 0.8660 1.9467 1.0169 1.2458 0.7453 0.7743 0.6223 0.8390 0.8860 1.4866 1.3901 0.8695 1.1152 1.0278 0.9890 2.2902 0.8483 1.1065 1.0802 1.7936 1.3042 1.4315 1.8915 1.9332 1.8118 1.8092 1.4439 2.4726 2.2588 2.1983 1.7295 1.6466 1.5364 5.5752 1.2134 1.2394 1.2638 1.3968 1.3850 1.3448 1.3388 4.3585 12.7257 5.8243 5.4424 11.7221 20.4830 12.6481 22.5151 5.7795 5.7910 5.8162 5.9627 6.2123 6.4950 6.5459 6.5507 6.5681 6.6084 6.6549 6.6917 6.6081 6.6403 6.7215 6.7689 8.3689 9.2500 5.7714 16.4652 2.9635 11.9926 2.6563 3.6694 0.8728 5.9733 2.2090 22.8344 9.3283 8.3841 2.8486 8.0881 14.7971 39.1380 0.1863 0.7401 25.9046 12.8175 22.1626 3.7802 20.9318 72.5326 116.2103 8.2869 11.2775 1.9120 11.3005 7.7471 7.6953 133.4546 11.8658 32.6256 12.9961 1.0442 48.5727 2.5426 2.0707 1.8025 50.5091 21.1444 61.8979 0.6891 51.2683 3.2941 7.8856 35.2682 2.6265 2.3164 0.3892 2.5838 0.7920 3.5369 2.0754 0.3795 3.4737 1.3364 15.6780 134.0172 5.4637 130.3044 112.3878 368.4968 69.2989 3.3812 54.2413 19.6163 131.8981 12.1497 88.4892 50.3249 96.3929 104.6232 53.4428 62.9613 22.0546 21.3061 0.5445 0.4611 1.5917 15.8422 16.5568 0.7396 2.2402 28.6502 879.0356 626.9342 290.9465 18.1253 877.9412 93.2217 621.1700 18.7323 28.8556 15.1089 44.9753 12.0948 25.3400 17.7436 28.8314 39.4108 35.7081 11.5260 13.1981 17.9170 14.5730 10.3459 8.7734 182.3358 244.9644 -0.04 0.07 -0.17 -0.02 0.08 -0.03 0.01 0.03 -0.20 -0.02 0.05 -0.23 -0.12 0.13 -0.20 0.05 -0.02 0.02 -0.08 0.15 0.02 0.07 -0.05 0.00 0.08 -0.08 -0.02 0.07 -0.01 0.11 -0.08 0.15 0.11 -0.12 0.23 -0.01 -0.07 0.14 -0.01 -0.05 0.11 0.01 -0.00 0.03 -0.04 0.03 -0.02 -0.08 0.01 0.01 -0.05 -0.02 0.06 -0.01 0.02 -0.03 -0.08 0.03 -0.08 -0.09 0.05 0.00 -0.15 0.01 -0.01 -0.22 0.11 0.06 -0.16 0.03 -0.02 -0.07 0.11 -0.02 0.00 -0.07 -0.05 -0.05 0.09 -0.05 0.09 0.18 0.01 -0.01 -0.09 -0.08 0.03 -0.13 -0.05 -0.11 -0.02 -0.08 0.11 0.15 -0.05 0.15 -0.17 -0.10 0.05 0.01 -0.03 -0.03 -0.01 0.03 0.06 0.03 -0.08 -0.08 -0.04 -0.12 0.20 -0.11 -0.13 0.21 0.00 0.05 0.17 0.05 -0.02 0.20 -0.01 -0.05 0.01 0.01 0.03 0.23 0.02 0.04 0.28 0.17 -0.10 0.23 -0.16 0.06 -0.04 0.06 -0.12 -0.03 -0.20 0.11 0.02 -0.21 0.11 -0.01 -0.20 0.02 -0.17 0.03 -0.15 -0.16 0.17 -0.20 0.01 0.03 -0.07 0.04 0.04 -0.13 -0.08 -0.01 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 -0.06 -0.08 0.04 -0.09 -0.11 -0.01 -0.05 -0.09 -0.00 -0.06 -0.09 -0.01 -0.05 -0.09 -0.01 -0.05 -0.10 0.01 -0.05 -0.10 -0.00 -0.03 -0.07 0.01 -0.02 -0.05 -0.01 -0.00 -0.04 0.03 0.04 -0.00 0.02 -0.05 -0.06 0.00 0.06 -0.00 -0.02 -0.01 -0.06 0.02 0.09 0.03 0.04 0.06 0.02 0.00 0.09 0.02 -0.01 -0.03 -0.06 -0.00 0.01 0.01 -0.01 -0.05 -0.08 0.04 0.17 0.08 0.04 0.21 0.10 0.01 0.16 0.25 -0.01 -0.06 -0.19 0.00 -0.06 -0.01 0.04 -0.13 -0.25 0.01 -0.09 -0.23 -0.07 0.04 -0.24 0.10 -0.19 0.05 -0.07 0.04 0.05 0.12 -0.20 0.01 0.17 -0.26 0.01 0.10 -0.19 0.18 -0.06 0.05 0.19 -0.14 0.14 0.01 -0.05 0.02 0.01 -0.02 -0.02 0.04 0.01 -0.07 0.01 0.04 -0.12 -0.03 0.00 -0.06 0.02 -0.02 -0.01 0.06 -0.02 -0.05 0.01 -0.03 -0.05 0.01 -0.05 -0.05 0.02 -0.05 -0.04 0.03 -0.07 -0.05 0.02 -0.05 -0.05 -0.00 -0.06 -0.03 -0.01 -0.02 -0.01 0.01 -0.04 0.06 0.01 -0.09 -0.07 -0.02 0.01 0.08 0.03 -0.01 -0.03 0.01 0.00 0.14 0.03 -0.04 0.09 0.01 0.04 0.13 0.04 0.00 -0.01 -0.00 0.04 -0.00 -0.00 -0.02 0.02 -0.02 0.04 0.28 0.07 0.08 0.35 0.10 0.04 0.07 -0.05 -0.03 0.13 -0.01 -0.08 0.10 0.03 0.00 0.10 -0.02 -0.04 0.16 -0.01 -0.03 0.15 -0.01 -0.11 0.05 0.05 -0.12 0.15 0.07 -0.13 0.10 0.07 -0.07 0.02 0.03 -0.15 0.02 0.08 -0.16 0.12 0.09 -0.09 0.18 0.05 -0.13 0.19 0.08 -0.06 0.05 0.02 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 0.02 -0.11 -0.06 -0.02 -0.09 -0.04 0.01 -0.05 0.01 -0.02 0.05 0.02 -0.01 -0.11 0.14 0.02 -0.07 0.24 -0.07 -0.22 0.15 0.00 -0.09 0.11 -0.05 -0.09 0.05 0.07 -0.06 0.09 -0.04 -0.08 -0.02 -0.11 -0.11 0.06 0.09 -0.06 0.02 0.12 -0.06 0.14 0.03 -0.08 -0.04 -0.09 -0.09 -0.07 0.14 -0.05 0.01 0.03 -0.03 -0.08 0.08 -0.13 -0.24 -0.00 0.09 0.01 0.03 -0.09 -0.13 0.08 -0.11 -0.14 0.10 0.24 0.04 0.13 0.12 0.04 0.01 0.04 -0.01 0.18 0.11 0.05 0.09 0.23 0.05 0.20 0.10 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