Gaussian 16 GINC-IRENE3017 ZOUBRITL Me_Me-TS1 init DZ ES64L-G16RevC.01 19-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 168.94609999999994 0 1 AuxInfo=1/0/N:27,19,23,6,7,4,2,15,5,8,3,1,14,12,31/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.5,9.3,10.3,11.3,12.3,13.4,14.4,15.2/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4C5HHHCHHHCHHHCHHHH2H/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12s15;s14;/rC:-1.1317,-1.2483,-.1139;-2.5225,-1.2474,-.1139;-1.8521,.9916,-.1137;-1.9991,2.3655,-.1136;-3.2947,2.9039,-.1137;-4.4128,2.0752,-.1135;-4.2749,.6802,-.1137;-2.9997,.1401,-.1138;-1.1235,3.0295,-.1135;-5.4205,2.5165,-.1133;-5.1623,.032,-.1137;-.5961,.1643,-.1137;-3.1496,-2.1143,-.1141;-.1867,-2.6009,-.114;.7034,.8514,-.1136;1.2527,.5756,.7623;1.2564,.5689,-.985;.5472,1.9099,-.1181;-.1712,-3.5966,1.2017;.1671,-3.0511,2.0578;-1.1594,-3.9654,1.3815;.4886,-4.4188,1.0189;-.1711,-3.5963,-1.4298;-1.1572,-3.9739,-1.6031;.1568,-3.0479,-2.288;.4972,-4.4127,-1.2515;-3.475,4.4333,-.114;-3.0164,4.8466,.7599;-3.0154,4.8465,-.9874;-4.5187,4.6694,-.1146;.4963,-.567,-.1238;.7757,-1.585,-.1199; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Me-TS1.log NProcShared=64 Mem=60GB Chk=Me_Me-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Me-TS1 init DZ Add virtual bond connecting atoms H32 and H31 Dist= 1.99D+00. The following ModRedundant input section has been read: B 12 31 F B 31 32 F B 14 32 F 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3908 1.5107 1.65 1.4673 1.07 1.3818 1.429 1.504 1.403 1.0989 1.3917 1.54 1.4018 1.1 1.3849 1.099 1.47 1.3146 1.65 1.65 1.3994 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 110.729 124.9758 124.2952 109.0155 125.8463 125.1381 120.4689 129.4825 110.0486 118.6716 121.0613 120.2671 120.8955 119.2868 119.8176 120.8927 119.8067 119.3006 118.6055 120.496 120.8985 107.5984 131.936 120.4657 102.6085 138.6341 118.7574 120.0 120.0 78.3927 105.7661 115.7867 115.3445 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 121.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 31 -0.0014 179.9986 179.9986 -0.0014 0.0009 -179.9991 -179.9991 0.0009 -67.0381 67.0381 179.7446 112.9619 -112.9619 -0.2554 0.0013 -179.9941 -179.9987 0.0059 -0.0038 -179.9991 179.9932 -0.0022 179.9968 -0.0072 -0.0007 179.9953 -179.9973 0.0027 -0.0001 179.9999 0.0201 -179.9861 -179.9844 0.0093 -0.0258 179.9823 179.9804 -0.0114 -60.0317 59.9683 179.9683 119.9621 -120.0379 -0.0379 0.0144 -179.9879 -179.9937 0.004 179.9968 0.002 -0.0009 -179.9957 -60.2572 59.7428 179.7428 119.7428 -120.2572 -0.2572 -60.389 59.611 179.611 159.8883 -80.1117 39.8883 30.8094 150.8094 -89.1906 -60.2476 59.7525 179.7524 79.4751 -160.5248 -40.5248 -151.1867 -31.1867 88.8133 -0.15 -118.032 117.7229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 41 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00177 0.00204 0.00428 0.00564 0.01322 0.01573 0.01682 0.01735 0.01865 0.02080 0.02131 0.02182 0.02195 0.02212 0.02255 0.02415 0.03073 0.03736 0.04008 0.04697 0.05078 0.05548 0.05615 0.06585 0.06846 0.06926 0.07552 0.07621 0.09449 0.12409 0.13726 0.14853 0.15299 0.15716 0.15891 0.15937 0.15986 0.15993 0.16011 0.16035 0.16078 0.16091 0.16143 0.16184 0.16329 0.16890 0.17984 0.19840 0.20634 0.21254 0.21502 0.22444 0.22751 0.23730 0.24428 0.25476 0.26745 0.28580 0.30140 0.33707 0.33796 0.33847 0.35063 0.35499 0.36225 0.36672 0.37150 0.37215 0.37222 0.37229 0.37243 0.37260 0.37306 0.37334 0.37352 0.37547 0.37776 0.39272 0.40668 0.42743 0.43561 0.45188 0.45285 0.47291 0.50682 0.55892 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.94328916e-08 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 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 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 2.54215 2.78716 3.07180 2.76024 2.04517 2.61346 2.64398 2.71310 2.64426 2.05276 2.65004 2.85009 2.63109 2.05337 2.63141 2.05094 2.79888 2.48423 3.04875 3.04802 2.64445 2.06399 2.05901 2.06033 2.07102 2.07633 2.07170 2.07737 2.07049 2.07194 2.06595 2.07054 2.06600 1.99496 1.88630 2.40897 1.88016 1.91590 2.17847 2.18145 2.14727 2.24533 1.88946 2.06251 2.11987 2.10067 2.07938 2.10097 2.10255 2.13167 2.07153 2.07998 2.07171 2.10312 2.10833 1.87211 2.33682 2.07345 1.85877 2.01177 1.98570 2.08223 1.96636 1.67436 2.00389 1.86204 1.81676 1.92026 1.90109 1.90049 1.91695 1.92047 1.90429 2.02197 1.89360 1.94609 1.85721 1.87672 1.85979 1.90521 1.98131 1.95650 1.86708 1.86267 1.88532 1.94468 1.93524 1.94203 1.87656 1.88714 1.87527 1.73999 0.01469 3.03137 -2.55645 0.46022 -0.04846 2.17171 2.70423 -1.35878 -2.06649 0.36133 2.24594 1.64428 -2.21109 -0.32648 0.02554 3.12152 -2.99088 0.10511 -0.03080 3.12806 -3.11543 0.04343 3.13264 0.02855 -0.05579 3.12330 -3.12771 0.91990 0.06417 -2.17141 0.01740 -3.09853 -3.14127 0.02599 -0.00292 3.13507 3.11298 -0.03221 -0.48345 1.60606 -2.59099 2.68415 -1.50953 0.57661 0.00048 3.13483 -3.13750 -0.00315 -3.10444 -0.01255 0.04442 3.13631 -1.06536 1.03678 3.11174 1.08907 -3.09197 -1.01702 -0.74748 1.33895 -2.90133 3.12239 -1.07436 0.96854 1.11963 -3.07712 -1.03422 -1.26089 0.82008 2.96236 1.20044 -3.00177 -0.85949 -3.05385 -0.97288 1.16940 0.04901 -2.09800 2.05934 -0.00010 -0.00021 -0.00071 0.00005 -0.00000 -0.00000 0.00013 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00404 0.00000 0.00000 0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00260 0.00031 0.00064 -0.00098 -0.00020 0.00011 0.00008 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00014 0.00007 0.00001 0.00029 0.00009 -0.00068 -0.00025 0.00017 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00077 -0.00006 -0.00012 0.00037 0.00030 0.00004 -0.00001 0.00018 0.00013 -0.00002 0.00004 0.00012 0.00014 0.00020 0.00027 0.00006 0.00001 0.00012 0.00007 -0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 0.00026 0.00026 0.00026 0.00006 0.00006 0.00006 -0.00032 -0.00032 -0.00032 -0.00029 -0.00029 -0.00029 -0.00000 -0.00000 -0.00000 0.00029 0.00029 0.00029 0.00018 0.00009 0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 2.54214 2.78716 3.07180 2.76024 2.04517 2.61345 2.64398 2.71310 2.64426 2.05276 2.65003 2.85009 2.63109 2.05337 2.63141 2.05094 2.79888 2.48423 3.04875 3.04802 2.64445 2.06399 2.05901 2.06033 2.07102 2.07633 2.07170 2.07737 2.07049 2.07194 2.06595 2.07053 2.06600 1.99496 1.88630 2.40897 1.88016 1.91590 2.17847 2.18145 2.14727 2.24533 1.88946 2.06251 2.11988 2.10066 2.07938 2.10096 2.10256 2.13167 2.07153 2.07998 2.07171 2.10312 2.10833 1.87210 2.33681 2.07345 1.85877 2.01177 1.98570 2.08223 1.96636 1.67436 2.00389 1.86204 1.81676 1.92026 1.90110 1.90049 1.91695 1.92047 1.90429 2.02197 1.89360 1.94609 1.85721 1.87672 1.85979 1.90521 1.98131 1.95650 1.86708 1.86267 1.88533 1.94468 1.93524 1.94203 1.87656 1.88714 1.87527 1.73999 0.01469 3.03138 -2.55645 0.46023 -0.04846 2.17171 2.70423 -1.35878 -2.06650 0.36132 2.24594 1.64428 -2.21109 -0.32648 0.02554 3.12153 -2.99088 0.10510 -0.03080 3.12807 -3.11543 0.04343 3.13263 0.02854 -0.05579 3.12330 -3.12770 0.91990 0.06417 -2.17142 0.01740 -3.09854 -3.14127 0.02598 -0.00292 3.13506 3.11299 -0.03221 -0.48347 1.60604 -2.59101 2.68412 -1.50955 0.57657 0.00048 3.13482 -3.13750 -0.00315 -3.10443 -0.01254 0.04443 3.13632 -1.06536 1.03678 3.11174 1.08907 -3.09197 -1.01701 -0.74748 1.33895 -2.90133 3.12239 -1.07436 0.96855 1.11963 -3.07712 -1.03422 -1.26089 0.82007 2.96236 1.20044 -3.00178 -0.85950 -3.05385 -0.97289 1.16940 0.04900 -2.09800 2.05934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000050 0.000008 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.729756e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3452 1.4749 1.6255 1.4607 1.0823 1.383 1.3991 1.4357 1.3993 1.0863 1.4023 1.5082 1.3923 1.0866 1.3925 1.0853 1.4811 1.3146 1.6133 1.6129 1.3994 1.0922 1.0896 1.0903 1.0959 1.0987 1.0963 1.0993 1.0957 1.0964 1.0933 1.0957 1.0933 1.0557 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0026 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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 108.0771 138.024 107.7251 109.7727 124.8171 124.9881 123.0297 128.648 108.2582 118.1733 121.4599 120.3593 119.1397 120.3764 120.4673 122.1358 118.6899 119.1741 118.7002 120.4999 120.7986 107.2637 133.8897 118.7998 106.4998 115.2657 113.7723 119.3028 112.6642 95.9338 114.8146 106.6868 104.0927 110.023 108.9247 108.8901 109.8333 110.0351 109.1078 115.8503 108.4951 111.5025 106.4102 107.5283 106.5579 109.1607 113.5209 112.0991 106.9755 106.7234 108.0211 111.4221 110.8813 111.2701 107.5187 108.1254 107.445 99.6943 -DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008 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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 0.8418 173.6847 -146.474 26.3689 -2.7768 124.4296 154.9411 -77.8525 -118.4013 20.7025 128.6828 94.21 -126.6861 -18.7058 1.4634 178.8502 -171.3646 6.0222 -1.7649 179.2248 -178.5011 2.4886 179.4869 1.6358 -3.1967 178.9521 -179.2045 52.7061 3.6766 -124.4128 0.9969 -177.5327 -179.9814 1.489 -0.1675 179.6265 178.3606 -1.8453 -27.6995 92.0205 -148.453 153.7906 -86.4894 33.0371 0.0274 179.6125 -179.7656 -0.1806 -177.871 -0.7189 2.5452 179.6973 -61.0406 59.4032 178.2893 62.3991 -177.1571 -58.2709 -42.8277 76.716 -166.2342 178.8998 -61.5565 55.4933 64.15 -176.3063 -59.2565 -72.2437 46.9871 169.7307 68.7803 -171.9889 -49.2453 -174.9726 -55.7418 67.0018 2.8079 -120.2066 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 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 0 168.94609999999994 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3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99708 0.68948 0.78365 0.63674 0.55285 0.53237 0.12915 0.10183 0.38299 0.00374 0.00885 0.00501 0.01461 0.01273 1.99657 0.67341 0.76345 0.72136 0.58762 0.50090 0.21709 0.24902 0.44134 0.00291 0.00593 0.00344 0.01109 0.01177 1.99653 0.68393 0.68612 0.76231 0.61524 0.39469 0.11077 0.06099 0.40163 0.00406 0.00727 0.00870 0.01413 0.01990 1.99654 0.67581 0.74721 0.74463 0.58543 0.47308 0.24120 0.22115 0.43954 0.00296 0.00350 0.00587 0.01132 0.01098 1.99656 0.67873 0.75395 0.73119 0.56236 0.46904 0.14190 0.16157 0.39946 0.00312 0.00659 0.00580 0.01244 0.01351 1.99654 0.67660 0.74044 0.75136 0.57003 0.50987 0.23870 0.19740 0.43717 0.00285 0.00313 0.00565 0.01075 0.01223 1.99653 0.67694 0.74609 0.75330 0.56738 0.50116 0.26976 0.20073 0.43060 0.00290 0.00361 0.00541 0.01041 0.01276 1.99656 0.68332 0.76804 0.73625 0.57744 0.45182 0.12481 0.15257 0.40880 0.00330 0.00708 0.00690 0.01140 0.01482 0.52914 0.32486 0.00600 0.00347 0.00277 0.53196 0.33058 0.00625 0.00309 0.00272 0.53091 0.31744 0.00607 0.00335 0.00266 1.99752 0.76643 0.83464 0.79995 0.85425 0.90646 0.46598 0.41535 0.52773 0.00722 0.00804 0.00918 0.00982 0.01261 0.52759 0.31594 0.00398 0.00559 0.00285 1.99644 0.51117 0.47348 0.48115 0.52889 0.31757 0.13131 0.16214 0.16878 0.00901 0.01270 0.01512 0.00624 0.01697 1.99640 0.65839 0.69339 0.73872 0.65511 0.57479 0.28235 0.33730 0.24325 0.01210 0.01193 0.00329 0.00546 0.00919 0.52506 0.29749 0.00298 0.00216 0.00567 0.52417 0.29681 0.00516 0.00451 0.00178 0.52849 0.30501 0.00265 0.00650 0.00179 1.99664 0.64429 0.70236 0.69126 0.70794 0.62673 0.36088 0.35303 0.35276 0.00229 0.00535 0.00726 0.00206 0.00647 0.52616 0.38096 0.00301 0.00420 0.00485 0.52013 0.36533 0.00381 0.00481 0.00352 0.52272 0.36378 0.00513 0.00325 0.00354 1.99657 0.64540 0.68710 0.70221 0.71119 0.62351 0.34875 0.35106 0.36392 0.00263 0.00635 0.00557 0.00077 0.00819 0.52079 0.37140 0.00408 0.00459 0.00345 0.52426 0.37023 0.00337 0.00369 0.00481 0.52318 0.36775 0.00498 0.00368 0.00326 1.99643 0.64919 0.72037 0.68871 0.71563 0.61257 0.36574 0.27513 0.36803 0.00790 0.00409 0.00529 0.00698 0.00672 0.52556 0.32705 0.00512 0.00310 0.00309 0.52237 0.31414 0.00237 0.00241 0.00658 0.52484 0.32387 0.00535 0.00280 0.00316 0.39544 0.29451 0.01040 0.01422 0.00589 0.52983 0.59890 0.00340 0.00248 0.00178 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H 0.148914 -0.185886 0.233748 -0.159220 0.063783 -0.152711 -0.177572 0.056901 0.133754 0.125393 0.139576 -0.615186 0.144051 0.169035 -0.221676 0.166641 0.167579 0.155575 -0.459314 0.080829 0.102402 0.101578 -0.453213 0.095686 0.093638 0.097167 -0.422794 0.136087 0.152132 0.139972 0.279528 -0.136394 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.369040 -0.358827 -0.351431 -0.315378 -0.285529 0.036984 0.055913 0.114753 0.140513 0.171263 1.271502 1.255981 1.170822 1.283797 1.251913 1.368361 1.330354 1.344117 1.343348 0.979967 5.437833289242D+02 -1.1605 4.7903 1.1446 5.0600 -77.3708 -87.6445 -89.6195 -1.5105 0.7647 -2.3956 7.5075 -2.7662 -4.7413 -1.5105 0.7647 -2.3956 390.4227 52.1822 34.4730 123.7660 9.5033 4.6124 160.6696 3.2165 10.1687 8.0345 -2778.0798 -2953.2161 -373.5976 608.2310 -120.1190 597.4212 -41.0851 -146.6391 -5.2047 -914.3049 -624.4477 -591.5588 -13.3096 -44.0139 229.2298 0 -547.5018556 5.898E-9 6.98E-4 5.5816273,-2.0566061,-3.5250212,-1.1229987,0.5685531,-1.7810468 C01 [X(C12H18B1N1)] -0.4565631 1.8846442 0.4503256 -0.000000276 -0.000001068 0.000000554 0.000000570 -0.000000131 0.000000698 0.000001986 0.000002740 0.000000251 0.000001543 -0.000002479 0.000000196 -0.000004400 -0.000000399 -0.000000062 0.000002383 0.000003842 0.000000858 0.000001732 -0.000003249 0.000002225 -0.000003576 0.000001361 0.000000749 0.000000183 0.000000508 -0.000001249 -0.000000011 0.000000047 0.000002567 -0.000000168 0.000000538 0.000003193 0.003048864 -0.002067471 -0.003091101 -0.000000085 0.000000511 0.000002193 -0.000761096 -0.000943105 0.000639058 0.000000513 -0.000000371 -0.000002003 0.000001856 0.000000361 -0.000001055 0.000001380 0.000000182 -0.000001637 0.000001145 -0.000000051 -0.000001897 0.000000377 -0.000000408 -0.000000922 0.000001071 0.000000149 -0.000001694 0.000000440 0.000000264 -0.000000631 0.000000086 -0.000000207 -0.000001413 -0.000001031 -0.000000511 -0.000000392 -0.000001375 -0.000000255 0.000001111 -0.000002096 -0.000000549 0.000000548 -0.000002109 -0.000000649 -0.000000435 0.000001790 -0.000000008 0.000000093 0.000000505 0.000000249 -0.000000384 -0.000000969 -0.000000453 0.000000580 0.000000277 0.000000565 0.000000868 -0.001309400 -0.000579623 0.002424277 -0.000980110 0.003589670 0.000024859 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.3211,-1.3896,.1374;-2.6627,-1.3079,.0821;-1.8993,.8575,-.0983;-1.9072,2.2342,-.2292;-3.1431,2.8793,-.3493;-4.3186,2.1156,-.3114;-4.298,.7315,-.1613;-3.0678,.0898,-.0449;-.9843,2.8065,-.2556;-5.2745,2.6247,-.3991;-5.2245,.1671,-.1292;-.7759,-.021,.068;-3.3312,-2.1563,.0148;-.152,-2.4129,-.3407;.1198,.3601,1.1842;-.4217,.3117,2.1315;.9669,-.3248,1.2072;.4847,1.3733,1.014;.7978,-3.1,.7676;1.1504,-2.4413,1.5694;.236,-3.9089,1.2549;1.6793,-3.5637,.3097;-.6337,-3.3977,-1.5239;-1.3301,-4.1422,-1.1125;-1.1592,-2.882,-2.3352;.2022,-3.9558,-1.9619;-3.2076,4.3727,-.5503;-2.3376,4.872,-.1155;-3.2324,4.6225,-1.6168;-4.1062,4.7959,-.0935;.0574,-.5864,-.777;.6249,-1.4497,-.9942; Gaussian 16 GINC-IRENE3017 ZOUBRITL Me_Me-TS1 DZ ES64L-G16RevC.01 19-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 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 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.3211,-1.3896,.1374;-2.6627,-1.3079,.0821;-1.8993,.8575,-.0983;-1.9072,2.2342,-.2292;-3.1431,2.8793,-.3493;-4.3186,2.1156,-.3114;-4.298,.7315,-.1613;-3.0678,.0898,-.0449;-.9843,2.8065,-.2556;-5.2745,2.6247,-.3991;-5.2245,.1671,-.1292;-.7759,-.0209,.068;-3.3312,-2.1563,.0148;-.152,-2.4129,-.3407;.1198,.3601,1.1842;-.4217,.3117,2.1315;.9669,-.3248,1.2072;.4847,1.3733,1.014;.7978,-3.1,.7676;1.1504,-2.4413,1.5694;.236,-3.9089,1.2549;1.6793,-3.5637,.3097;-.6337,-3.3977,-1.5239;-1.3301,-4.1422,-1.1125;-1.1592,-2.882,-2.3352;.2022,-3.9558,-1.962;-3.2076,4.3727,-.5503;-2.3376,4.872,-.1155;-3.2324,4.6225,-1.6168;-4.1062,4.7959,-.0935;.0574,-.5864,-.777;.6249,-1.4497,-.9942; NProcShared=64 Mem=60GB OldChk=Me_Me-TS1_init_DZ.chk Chk=Me_Me-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Me-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-TS1_DZ.chk" 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3452 1.4749 1.6255 1.4607 1.0823 1.383 1.3991 1.4357 1.3993 1.0863 1.4023 1.5082 1.3923 1.0866 1.3925 1.0853 1.4811 1.3146 1.6133 1.6129 1.3994 1.0922 1.0896 1.0903 1.0959 1.0987 1.0963 1.0993 1.0957 1.0964 1.0933 1.0957 1.0933 1.0557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 108.0771 138.024 107.7251 109.7727 124.8171 124.9881 123.0297 128.648 108.2582 118.1733 121.4599 120.3593 119.1397 120.3764 120.4673 122.1358 118.6899 119.1741 118.7002 120.4999 120.7986 107.2637 133.8897 118.7998 106.4998 115.2657 113.7723 119.3028 112.6642 95.9338 114.8146 106.6868 104.0927 110.023 108.9247 108.8901 109.8333 110.0351 109.1078 115.8503 108.4951 111.5025 106.4102 107.5283 106.5579 109.1607 113.5209 112.0991 106.9755 106.7234 108.0211 111.4221 110.8813 111.2701 107.5187 108.1254 107.445 99.6943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 31 0.8418 173.6847 -146.474 26.3689 -2.7768 124.4296 154.9411 -77.8525 -118.4013 20.7025 128.6828 94.21 -126.6861 -18.7058 1.4634 178.8502 -171.3646 6.0222 -1.7649 179.2248 -178.5011 2.4886 179.4869 1.6358 -3.1967 178.9521 -179.2045 52.7061 3.6766 -124.4128 0.9969 -177.5327 -179.9814 1.489 -0.1675 179.6265 178.3606 -1.8453 -27.6995 92.0205 -148.453 153.7906 -86.4894 33.0371 0.0274 179.6125 -179.7656 -0.1806 -177.871 -0.7189 2.5452 179.6973 -61.0406 59.4032 178.2893 62.3991 -177.1571 -58.2709 -42.8277 76.716 -166.2342 178.8998 -61.5565 55.4933 64.15 -176.3063 -59.2565 -72.2437 46.9871 169.7307 68.7803 -171.9889 -49.2453 -174.9726 -55.7418 67.0018 2.8079 -120.2066 117.9915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05598 0.00008 0.00127 0.00194 0.00359 0.00506 0.01105 0.01204 0.01609 0.01717 0.01798 0.01877 0.02028 0.02160 0.02211 0.02263 0.02609 0.02924 0.03051 0.03281 0.03698 0.03989 0.04077 0.04131 0.04193 0.04446 0.05762 0.05979 0.06175 0.06222 0.06683 0.06950 0.09203 0.10140 0.10780 0.10975 0.11161 0.11343 0.11639 0.11785 0.11935 0.12358 0.12410 0.12681 0.13343 0.13740 0.14638 0.14764 0.14849 0.16784 0.17541 0.18275 0.18333 0.18740 0.19245 0.19400 0.20121 0.21417 0.22279 0.23862 0.24088 0.27862 0.28325 0.31515 0.32643 0.33379 0.33519 0.33851 0.33969 0.34110 0.34363 0.34421 0.34520 0.34578 0.34713 0.35046 0.35319 0.35707 0.36326 0.36576 0.36649 0.36772 0.37790 0.39873 0.43073 0.44074 0.46876 0.49154 0.52388 0.56017 7.715257946e-11 0.00000000e+00 Linear search 1 2 0.00018587 0.00000006 0.00000006 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 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 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 2.54201 2.78651 3.07073 2.76031 2.04518 2.61348 2.64411 2.71332 2.64431 2.05278 2.64998 2.85010 2.63113 2.05337 2.63133 2.05096 2.79944 2.46667 3.04681 3.04631 2.67073 2.06395 2.05919 2.06033 2.07087 2.07637 2.07161 2.07739 2.07034 2.07185 2.06596 2.07054 2.06599 1.95736 1.88732 2.41132 1.87672 1.91542 2.17887 2.18153 2.14684 2.24528 1.89000 2.06270 2.11978 2.10058 2.07949 2.10085 2.10255 2.13151 2.07162 2.08005 2.07169 2.10312 2.10836 1.87186 2.33671 2.07377 1.85795 2.01014 1.98350 2.08502 1.96874 1.66233 2.00660 1.86310 1.81602 1.92096 1.90098 1.90014 1.91694 1.92056 1.90397 2.02173 1.89283 1.94635 1.85730 1.87751 1.85964 1.90416 1.98141 1.95679 1.86706 1.86287 1.88582 1.94469 1.93523 1.94205 1.87652 1.88716 1.87528 1.73861 0.01516 3.03181 -2.55454 0.46211 -0.04867 2.16674 2.70462 -1.36316 -2.06622 0.37316 2.25184 1.64508 -2.19873 -0.32005 0.02500 3.12031 -2.99142 0.10390 -0.03067 3.12816 -3.11657 0.04226 3.13198 0.02845 -0.05542 3.12424 -3.12674 0.92522 0.06404 -2.16719 0.01736 -3.09849 -3.14127 0.02605 -0.00300 3.13503 3.11283 -0.03232 -0.48519 1.60427 -2.59277 2.68248 -1.51124 0.57490 0.00058 3.13491 -3.13743 -0.00310 -3.10372 -0.01257 0.04516 3.13631 -1.05898 1.04350 3.11780 1.09108 -3.08963 -1.01532 -0.73507 1.35075 -2.89003 3.12314 -1.07423 0.96818 1.11912 -3.07824 -1.03583 -1.26662 0.81366 2.95690 1.20576 -2.99715 -0.85391 -3.04634 -0.96607 1.17717 0.04963 -2.09568 2.05842 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 0.00003 -0.00001 0.00000 -0.00007 -0.00008 -0.00007 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00069 -0.00070 -0.00069 -0.00068 -0.00069 -0.00068 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00011 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00013 -0.00012 -0.00013 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00005 2.54200 2.78652 3.07073 2.76031 2.04518 2.61347 2.64411 2.71332 2.64432 2.05278 2.64997 2.85010 2.63113 2.05337 2.63133 2.05096 2.79943 2.46660 3.04681 3.04631 2.67082 2.06395 2.05919 2.06033 2.07087 2.07637 2.07161 2.07739 2.07034 2.07185 2.06596 2.07054 2.06599 1.95735 1.88732 2.41131 1.87671 1.91542 2.17887 2.18153 2.14684 2.24528 1.89000 2.06270 2.11978 2.10058 2.07949 2.10084 2.10257 2.13151 2.07162 2.08005 2.07169 2.10312 2.10836 1.87186 2.33671 2.07378 1.85795 2.01015 1.98351 2.08502 1.96874 1.66230 2.00658 1.86311 1.81604 1.92096 1.90098 1.90014 1.91695 1.92056 1.90397 2.02175 1.89282 1.94634 1.85730 1.87750 1.85964 1.90415 1.98141 1.95679 1.86706 1.86287 1.88582 1.94469 1.93523 1.94205 1.87652 1.88716 1.87529 1.73860 0.01514 3.03179 -2.55451 0.46213 -0.04866 2.16677 2.70460 -1.36315 -2.06628 0.37308 2.25177 1.64505 -2.19877 -0.32008 0.02501 3.12033 -2.99141 0.10391 -0.03068 3.12816 -3.11656 0.04227 3.13199 0.02845 -0.05542 3.12423 -3.12676 0.92518 0.06403 -2.16722 0.01737 -3.09849 -3.14127 0.02606 -0.00300 3.13503 3.11283 -0.03233 -0.48588 1.60357 -2.59346 2.68180 -1.51194 0.57422 0.00058 3.13491 -3.13743 -0.00310 -3.10372 -0.01257 0.04516 3.13631 -1.05904 1.04344 3.11774 1.09103 -3.08967 -1.01537 -0.73518 1.35065 -2.89013 3.12303 -1.07432 0.96808 1.11900 -3.07836 -1.03596 -1.26668 0.81359 2.95684 1.20570 -2.99721 -0.85397 -3.04638 -0.96611 1.17714 0.04968 -2.09563 2.05847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001386 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.121218e-10 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3452 1.4746 1.625 1.4607 1.0823 1.383 1.3992 1.4358 1.3993 1.0863 1.4023 1.5082 1.3923 1.0866 1.3924 1.0853 1.4814 1.3053 1.6123 1.612 1.4133 1.0922 1.0897 1.0903 1.0959 1.0988 1.0962 1.0993 1.0956 1.0964 1.0933 1.0957 1.0933 1.0358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 108.1353 138.1586 107.528 109.7455 124.8399 124.9923 123.0048 128.6451 108.2888 118.1838 121.4542 120.3546 119.146 120.3701 120.4673 122.1267 118.6948 119.1782 118.6989 120.4998 120.8 107.2499 133.8834 118.8185 106.4526 115.1724 113.6464 119.4627 112.8005 95.2443 114.9697 106.7475 104.0502 110.0626 108.9181 108.8702 109.8328 110.0399 109.0896 115.8369 108.4509 111.5176 106.4155 107.5732 106.5497 109.1001 113.5263 112.1156 106.9745 106.7345 108.0497 111.4225 110.8803 111.2712 107.5169 108.1261 107.4456 99.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 0.8685 173.7099 -146.3643 26.4771 -2.7888 124.1448 154.9632 -78.1031 -118.3854 21.3803 129.0207 94.2563 -125.9779 -18.3376 1.4324 178.7808 -171.3956 5.9528 -1.7573 179.2305 -178.5663 2.4215 179.4491 1.6301 -3.1753 179.0057 -179.1489 53.0112 3.6692 -124.1707 0.9949 -177.5306 -179.9817 1.4928 -0.1719 179.624 178.3522 -1.852 -27.7993 91.918 -148.5547 153.6948 -86.5879 32.9395 0.0335 179.6171 -179.7614 -0.1778 -177.8299 -0.7204 2.5877 179.6973 -60.6752 59.7882 178.637 62.514 -177.0226 -58.1737 -42.1164 77.3923 -165.5862 178.9426 -61.5487 55.4728 64.1211 -176.3701 -59.3487 -72.5719 46.619 169.4176 69.0852 -171.7239 -48.9253 -174.5424 -55.3515 67.4471 2.8434 -120.0736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 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0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99708 0.68948 0.78365 0.63674 0.55285 0.53237 0.12915 0.10183 0.38299 0.00374 0.00885 0.00501 0.01461 0.01273 1.99657 0.67341 0.76345 0.72136 0.58762 0.50090 0.21709 0.24902 0.44134 0.00291 0.00593 0.00344 0.01109 0.01177 1.99653 0.68393 0.68612 0.76231 0.61524 0.39469 0.11077 0.06099 0.40163 0.00406 0.00727 0.00870 0.01413 0.01990 1.99654 0.67581 0.74721 0.74463 0.58543 0.47308 0.24120 0.22115 0.43954 0.00296 0.00350 0.00587 0.01132 0.01098 1.99656 0.67873 0.75395 0.73119 0.56236 0.46904 0.14190 0.16157 0.39946 0.00312 0.00659 0.00580 0.01244 0.01351 1.99654 0.67660 0.74044 0.75136 0.57003 0.50987 0.23870 0.19740 0.43717 0.00285 0.00313 0.00565 0.01075 0.01223 1.99653 0.67694 0.74609 0.75330 0.56738 0.50116 0.26976 0.20073 0.43060 0.00290 0.00361 0.00541 0.01041 0.01276 1.99656 0.68332 0.76804 0.73625 0.57744 0.45182 0.12481 0.15257 0.40880 0.00330 0.00708 0.00690 0.01140 0.01482 0.52914 0.32486 0.00600 0.00347 0.00277 0.53196 0.33058 0.00625 0.00309 0.00272 0.53091 0.31744 0.00607 0.00335 0.00266 1.99752 0.76643 0.83464 0.79995 0.85425 0.90646 0.46598 0.41535 0.52773 0.00722 0.00804 0.00918 0.00982 0.01261 0.52759 0.31594 0.00398 0.00559 0.00285 1.99644 0.51117 0.47348 0.48115 0.52889 0.31757 0.13131 0.16214 0.16878 0.00901 0.01270 0.01512 0.00624 0.01697 1.99640 0.65839 0.69339 0.73872 0.65511 0.57479 0.28235 0.33730 0.24325 0.01210 0.01193 0.00329 0.00546 0.00919 0.52506 0.29749 0.00298 0.00216 0.00567 0.52417 0.29681 0.00516 0.00451 0.00178 0.52849 0.30501 0.00265 0.00650 0.00179 1.99664 0.64429 0.70236 0.69126 0.70794 0.62673 0.36088 0.35303 0.35276 0.00229 0.00535 0.00726 0.00206 0.00647 0.52616 0.38096 0.00301 0.00420 0.00485 0.52013 0.36533 0.00381 0.00481 0.00352 0.52272 0.36378 0.00513 0.00325 0.00354 1.99657 0.64540 0.68710 0.70221 0.71119 0.62351 0.34875 0.35106 0.36392 0.00263 0.00635 0.00557 0.00077 0.00819 0.52079 0.37140 0.00408 0.00459 0.00345 0.52426 0.37023 0.00337 0.00369 0.00481 0.52318 0.36775 0.00498 0.00368 0.00326 1.99643 0.64919 0.72037 0.68871 0.71563 0.61257 0.36574 0.27513 0.36803 0.00790 0.00409 0.00529 0.00698 0.00672 0.52556 0.32705 0.00512 0.00310 0.00309 0.52237 0.31414 0.00237 0.00241 0.00658 0.52484 0.32387 0.00535 0.00280 0.00316 0.39544 0.29451 0.01040 0.01422 0.00589 0.52983 0.59890 0.00340 0.00248 0.00178 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H 0.148914 -0.185886 0.233748 -0.159221 0.063782 -0.152710 -0.177572 0.056901 0.133754 0.125393 0.139575 -0.615185 0.144051 0.169035 -0.221676 0.166641 0.167579 0.155575 -0.459314 0.080829 0.102402 0.101578 -0.453213 0.095686 0.093638 0.097167 -0.422794 0.136087 0.152132 0.139972 0.279528 -0.136394 0.00000 -1.1605 4.7903 1.1446 5.0600 -77.3708 -87.6445 -89.6195 -1.5105 0.7647 -2.3956 7.5075 -2.7662 -4.7413 -1.5105 0.7647 -2.3956 390.4227 52.1821 34.4730 123.7660 9.5034 4.6124 160.6696 3.2165 10.1687 8.0345 -2778.0795 -2953.2161 -373.5976 608.2308 -120.1190 597.4212 -41.0851 -146.6391 -5.2047 -914.3049 -624.4477 -591.5588 -13.3096 -44.0139 229.2298 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1768632290. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 9.74D-02 8.48D-02. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 1.03D-02 2.58D-02. 93 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 1.87D-04 2.64D-03. 93 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 1.47D-06 1.33D-04. 93 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 7.75D-09 9.61D-06. 93 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 3.54D-11 6.71D-07. 78 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 1.64D-13 3.85D-08. 11 vectors produced by pass 7 Test12= 1.21D-14 1.01D-09 XBig12= 6.61D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 647 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 191.638 -17.419 198.977 2.878 -5.890 104.421 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 6 6 6 6 6 6 6 6 1 1 1 7 1 5 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 1 -0.000000239 -0.000001018 0.000000539 0.000000615 -0.000000161 0.000000719 0.000002092 0.000002735 0.000000259 0.000001704 -0.000002650 0.000000210 -0.000004716 -0.000000404 -0.000000071 0.000002425 0.000003899 0.000000858 0.000001824 -0.000003284 0.000002233 -0.000003733 0.000001475 0.000000734 0.000000208 0.000000533 -0.000001253 0.000000026 0.000000042 0.000002568 -0.000000157 0.000000533 0.000003195 0.003048843 -0.002067501 -0.003091118 -0.000000111 0.000000486 0.000002191 -0.000761109 -0.000943095 0.000639057 0.000000478 -0.000000386 -0.000002033 0.000001870 0.000000366 -0.000001052 0.000001381 0.000000190 -0.000001629 0.000001150 -0.000000052 -0.000001888 0.000000376 -0.000000406 -0.000000914 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99709 0.68938 0.78349 0.63747 0.55332 0.53191 0.12815 0.10294 0.38339 0.00373 0.00884 0.00503 0.01452 0.01279 1.99657 0.67343 0.76347 0.72145 0.58737 0.50084 0.21706 0.24904 0.44128 0.00291 0.00594 0.00344 0.01109 0.01177 1.99653 0.68393 0.68651 0.76208 0.61480 0.39481 0.11091 0.06147 0.40123 0.00407 0.00731 0.00869 0.01413 0.01988 1.99654 0.67576 0.74716 0.74454 0.58564 0.47319 0.24110 0.22129 0.43961 0.00297 0.00350 0.00586 0.01133 0.01097 1.99656 0.67873 0.75405 0.73101 0.56239 0.46905 0.14184 0.16177 0.39926 0.00313 0.00661 0.00579 0.01244 0.01350 1.99654 0.67655 0.74042 0.75116 0.57035 0.50983 0.23851 0.19766 0.43729 0.00286 0.00313 0.00564 0.01074 0.01223 1.99653 0.67694 0.74612 0.75317 0.56745 0.50114 0.26975 0.20088 0.43049 0.00291 0.00361 0.00542 0.01041 0.01275 1.99656 0.68327 0.76806 0.73597 0.57779 0.45186 0.12457 0.15263 0.40896 0.00330 0.00708 0.00689 0.01142 0.01479 0.52916 0.32496 0.00601 0.00346 0.00277 0.53196 0.33073 0.00625 0.00310 0.00272 0.53092 0.31757 0.00608 0.00334 0.00266 1.99752 0.76681 0.83537 0.79922 0.85596 0.90538 0.46524 0.41501 0.52714 0.00721 0.00807 0.00919 0.00984 0.01264 0.52762 0.31588 0.00399 0.00558 0.00284 1.99644 0.51180 0.47168 0.47777 0.52938 0.32007 0.13125 0.16127 0.16844 0.00912 0.01266 0.01505 0.00636 0.01687 1.99641 0.65835 0.69341 0.73854 0.65508 0.57483 0.28256 0.33733 0.24348 0.01213 0.01190 0.00330 0.00548 0.00917 0.52507 0.29767 0.00298 0.00216 0.00567 0.52418 0.29716 0.00517 0.00449 0.00178 0.52848 0.30511 0.00264 0.00651 0.00179 1.99664 0.64426 0.70272 0.69154 0.70805 0.62668 0.36110 0.35328 0.35234 0.00235 0.00532 0.00721 0.00217 0.00635 0.52609 0.38027 0.00299 0.00419 0.00488 0.52002 0.36486 0.00379 0.00486 0.00350 0.52264 0.36318 0.00516 0.00322 0.00354 1.99657 0.64540 0.68723 0.70205 0.71187 0.62342 0.34885 0.35078 0.36417 0.00264 0.00631 0.00557 0.00079 0.00818 0.52067 0.37088 0.00408 0.00462 0.00343 0.52421 0.36950 0.00337 0.00371 0.00480 0.52312 0.36720 0.00499 0.00365 0.00327 1.99643 0.64919 0.72035 0.68875 0.71560 0.61254 0.36572 0.27523 0.36798 0.00794 0.00406 0.00527 0.00697 0.00675 0.52556 0.32708 0.00513 0.00310 0.00308 0.52237 0.31417 0.00237 0.00240 0.00659 0.52485 0.32395 0.00534 0.00281 0.00316 0.40111 0.29035 0.01078 0.01449 0.00601 0.53183 0.59807 0.00340 0.00251 0.00175 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H 0.147964 -0.185655 0.233650 -0.159457 0.063877 -0.152904 -0.177566 0.056858 0.133635 0.125242 0.139432 -0.614603 0.144082 0.171851 -0.221957 0.166441 0.167215 0.155477 -0.460012 0.081589 0.102977 0.102255 -0.453822 0.096313 0.094422 0.097762 -0.422788 0.136066 0.152100 0.139878 0.277251 -0.137572 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.369074 -0.359167 -0.351818 -0.314811 -0.285530 0.037038 0.056384 0.114809 0.142118 0.171423 1.278569 1.252239 1.171774 1.287194 1.252054 1.369815 1.332597 1.345661 1.332085 0.979551 5.437986049016D+02 -1.1586 4.7051 1.1563 4.9817 -77.4055 -87.4005 -89.6158 -1.4557 0.7688 -2.4120 7.4018 -2.5932 -4.8086 -1.4557 0.7688 -2.4120 390.8001 51.1387 34.2179 123.8343 9.3058 4.6863 160.7082 3.1869 9.9204 8.0376 -2779.0702 -2945.8350 -374.4937 607.9878 -120.0341 597.5045 -39.5506 -145.4086 -3.8698 -913.7514 -624.6441 -590.6190 -13.0280 -43.3735 228.8730 0 -547.5019782 5.112E-9 1.643E-6 5.5030499,-1.9280037,-3.5750462,-1.0823048,0.571558,-1.7932488 C01 [X(C12H18B1N1)] -0.4558161 1.8511471 0.4549396 -0.000000337 -0.000001681 0.000000725 0.000000066 0.000000089 0.000000470 -0.000000092 0.000000191 -0.000000340 0.000000168 0.000000067 0.000000283 0.000000164 0.000000098 0.000000721 0.000000137 0.000000325 0.000001687 0.000000003 0.000000376 0.000002193 0.000000168 0.000000102 0.000000958 0.000000234 -0.000000121 -0.000000978 0.000000110 0.000000383 0.000002385 0.000000010 0.000000428 0.000002798 0.000003229 -0.000002487 -0.000002804 -0.000000130 0.000000244 0.000001575 -0.000004445 -0.000001934 0.000001908 0.000001762 0.000000208 -0.000001861 0.000001624 0.000000599 -0.000000983 0.000000826 -0.000000300 -0.000001721 0.000001203 -0.000000136 -0.000001904 -0.000000197 -0.000000688 -0.000000960 0.000001460 0.000000169 -0.000001853 0.000000526 0.000000224 -0.000000486 -0.000000223 -0.000000569 -0.000001853 -0.000001576 -0.000001239 0.000000636 -0.000001092 -0.000000336 0.000000678 -0.000002195 -0.000000457 0.000000309 -0.000001883 -0.000000414 -0.000000870 0.000000155 0.000000135 0.000000491 0.000000592 0.000000086 -0.000000286 -0.000000583 -0.000000101 0.000000467 0.000000613 0.000000319 0.000001062 0.000000143 -0.000003615 0.000001023 -0.000000439 0.000010038 -0.000003466 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.325,-1.3923,.1423;-2.6667,-1.3091,.091;-1.8999,.8543,-.0974;-1.9062,2.2306,-.2328;-3.1413,2.8774,-.3521;-4.318,2.1158,-.309;-4.2993,.7322,-.1545;-3.0697,.0889,-.0388;-.9825,2.8014,-.2633;-5.2733,2.6262,-.3961;-5.2265,.1693,-.1184;-.7772,-.0253,.0679;-3.3368,-2.1566,.0283;-.1564,-2.4147,-.3366;.1174,.3566,1.1852;-.4238,.3065,2.1325;.9661,-.3265,1.2077;.4804,1.3706,1.0155;.7975,-3.1017,.7668;1.1428,-2.4462,1.5743;.2416,-3.919,1.2466;1.6834,-3.5546,.3065;-.6302,-3.3906,-1.529;-1.3256,-4.1403,-1.1253;-1.1551,-2.8702,-2.3376;.2089,-3.9427,-1.9686;-3.2037,4.3702,-.5579;-2.3327,4.8696,-.1254;-3.2288,4.6165,-1.6253;-4.1014,4.7963,-.102;.0537,-.5896,-.7658;.6189,-1.4286,-.9879; Gaussian 16 GINC-IRENE3017 ZOUBRITL Me_Me-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.325,-1.3923,.1423;-2.6667,-1.3091,.091;-1.8999,.8543,-.0974;-1.9062,2.2306,-.2328;-3.1413,2.8774,-.3521;-4.318,2.1158,-.309;-4.2993,.7322,-.1545;-3.0697,.0889,-.0388;-.9825,2.8014,-.2633;-5.2733,2.6262,-.3961;-5.2265,.1693,-.1184;-.7772,-.0253,.0679;-3.3368,-2.1566,.0283;-.1564,-2.4147,-.3366;.1174,.3566,1.1852;-.4238,.3065,2.1325;.9661,-.3265,1.2077;.4804,1.3706,1.0155;.7975,-3.1017,.7668;1.1428,-2.4462,1.5743;.2416,-3.919,1.2466;1.6834,-3.5546,.3065;-.6302,-3.3906,-1.529;-1.3256,-4.1403,-1.1253;-1.1551,-2.8702,-2.3376;.2089,-3.9427,-1.9686;-3.2037,4.3702,-.5579;-2.3327,4.8696,-.1254;-3.2288,4.6165,-1.6253;-4.1014,4.7963,-.102;.0537,-.5896,-.7658;.6189,-1.4286,-.9879; Me_Me-TS1 DZ 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3452 1.4746 1.625 1.4607 1.0823 1.383 1.3992 1.4358 1.3993 1.0863 1.4023 1.5082 1.3923 1.0866 1.3924 1.0853 1.4814 1.3053 1.6123 1.612 1.4133 1.0922 1.0897 1.0903 1.0959 1.0988 1.0962 1.0993 1.0956 1.0964 1.0933 1.0957 1.0933 1.0358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 108.1353 138.1586 107.528 109.7455 124.8399 124.9923 123.0048 128.6451 108.2888 118.1838 121.4542 120.3546 119.146 120.3701 120.4673 122.1267 118.6948 119.1782 118.6989 120.4998 120.8 107.2499 133.8834 118.8185 106.4526 115.1724 113.6464 119.4627 112.8005 95.2443 114.9697 106.7475 104.0502 110.0626 108.9181 108.8702 109.8328 110.0399 109.0896 115.8369 108.4509 111.5176 106.4155 107.5732 106.5497 109.1001 113.5263 112.1156 106.9745 106.7345 108.0497 111.4225 110.8803 111.2712 107.5169 108.1261 107.4456 99.615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 31 0.8685 173.7099 -146.3643 26.4771 -2.7888 124.1448 154.9632 -78.1031 -118.3854 21.3803 129.0207 94.2563 -125.9779 -18.3376 1.4324 178.7808 -171.3956 5.9528 -1.7573 179.2305 -178.5663 2.4215 179.4491 1.6301 -3.1753 179.0057 -179.1489 53.0112 3.6692 -124.1707 0.9949 -177.5306 -179.9817 1.4928 -0.1719 179.624 178.3522 -1.852 -27.7993 91.918 -148.5547 153.6948 -86.5879 32.9395 0.0335 179.6171 -179.7614 -0.1778 -177.8299 -0.7204 2.5877 179.6973 -60.6752 59.7882 178.637 62.514 -177.0226 -58.1737 -42.1164 77.3923 -165.5862 178.9426 -61.5487 55.4728 64.1211 -176.3701 -59.3487 -72.5719 46.619 169.4176 69.0852 -171.7239 -48.9253 -174.5424 -55.3515 67.4471 2.8434 -120.0736 117.9386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.05230 0.00020 0.00127 0.00193 0.00357 0.00514 0.01108 0.01206 0.01609 0.01720 0.01797 0.01890 0.02025 0.02156 0.02211 0.02278 0.02609 0.02922 0.03047 0.03281 0.03707 0.03990 0.04098 0.04137 0.04208 0.04463 0.05762 0.05979 0.06176 0.06218 0.06410 0.06965 0.09233 0.10142 0.10787 0.10982 0.11153 0.11347 0.11648 0.11820 0.11934 0.12357 0.12474 0.12684 0.13335 0.13790 0.14636 0.14775 0.14849 0.16844 0.17536 0.18269 0.18443 0.18742 0.19301 0.19400 0.20123 0.21408 0.22333 0.23897 0.24119 0.27974 0.28321 0.31536 0.32648 0.33386 0.33526 0.33871 0.33989 0.34110 0.34379 0.34439 0.34544 0.34576 0.34719 0.35045 0.35313 0.35691 0.36324 0.36571 0.36640 0.36767 0.37786 0.39883 0.43080 0.44378 0.46937 0.49156 0.52384 0.56034 R18 R34 R21 A58 A2 1 0.67068 -0.63399 0.17587 -0.17578 -0.06714 D3 D10 D30 D64 D73 Angle between quadratic step and forces= 75.28 degrees. 1 2 0.00006423 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 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 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 2.54201 2.78651 3.07073 2.76031 2.04518 2.61348 2.64411 2.71332 2.64431 2.05278 2.64998 2.85010 2.63113 2.05337 2.63133 2.05096 2.79944 2.46667 3.04681 3.04631 2.67073 2.06395 2.05919 2.06033 2.07087 2.07637 2.07161 2.07739 2.07034 2.07185 2.06596 2.07054 2.06599 1.95736 1.88732 2.41132 1.87672 1.91542 2.17887 2.18153 2.14684 2.24528 1.89000 2.06270 2.11978 2.10058 2.07949 2.10085 2.10255 2.13151 2.07162 2.08005 2.07169 2.10312 2.10836 1.87186 2.33671 2.07377 1.85795 2.01014 1.98350 2.08502 1.96874 1.66233 2.00660 1.86310 1.81602 1.92096 1.90098 1.90014 1.91694 1.92056 1.90397 2.02173 1.89283 1.94635 1.85730 1.87751 1.85964 1.90416 1.98141 1.95679 1.86706 1.86287 1.88582 1.94469 1.93523 1.94205 1.87652 1.88716 1.87528 1.73861 0.01516 3.03181 -2.55454 0.46211 -0.04867 2.16674 2.70462 -1.36316 -2.06622 0.37316 2.25184 1.64508 -2.19873 -0.32005 0.02500 3.12031 -2.99142 0.10390 -0.03067 3.12816 -3.11657 0.04226 3.13198 0.02845 -0.05542 3.12424 -3.12674 0.92522 0.06404 -2.16719 0.01736 -3.09849 -3.14127 0.02605 -0.00300 3.13503 3.11283 -0.03232 -0.48519 1.60427 -2.59277 2.68248 -1.51124 0.57490 0.00058 3.13491 -3.13743 -0.00310 -3.10372 -0.01257 0.04516 3.13631 -1.05898 1.04350 3.11780 1.09108 -3.08963 -1.01532 -0.73507 1.35075 -2.89003 3.12314 -1.07423 0.96818 1.11912 -3.07824 -1.03583 -1.26662 0.81366 2.95690 1.20576 -2.99715 -0.85391 -3.04634 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-0.00000 -0.00000 -0.00007 -0.00000 -0.00000 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00002 -0.00001 0.00002 0.00002 -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 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00000 -0.00006 -0.00008 -0.00007 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00019 -0.00018 -0.00019 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00004 0.00004 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 -0.00000 -0.00000 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00002 -0.00001 0.00002 0.00002 -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 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00000 -0.00006 -0.00008 -0.00007 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00019 -0.00018 -0.00019 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00004 0.00004 0.00004 2.54201 2.78651 3.07073 2.76031 2.04518 2.61348 2.64411 2.71332 2.64431 2.05278 2.64997 2.85010 2.63113 2.05337 2.63133 2.05096 2.79943 2.46660 3.04681 3.04631 2.67081 2.06395 2.05919 2.06033 2.07087 2.07637 2.07161 2.07739 2.07034 2.07185 2.06596 2.07054 2.06599 1.95735 1.88731 2.41131 1.87671 1.91542 2.17887 2.18153 2.14684 2.24528 1.89000 2.06270 2.11978 2.10058 2.07949 2.10085 2.10255 2.13151 2.07162 2.08005 2.07169 2.10312 2.10836 1.87186 2.33671 2.07377 1.85795 2.01015 1.98351 2.08502 1.96874 1.66230 2.00658 1.86311 1.81604 1.92095 1.90098 1.90014 1.91695 1.92056 1.90397 2.02175 1.89282 1.94635 1.85730 1.87750 1.85965 1.90415 1.98141 1.95679 1.86706 1.86287 1.88582 1.94469 1.93523 1.94205 1.87652 1.88716 1.87528 1.73860 0.01515 3.03179 -2.55451 0.46214 -0.04866 2.16677 2.70460 -1.36316 -2.06628 0.37308 2.25177 1.64507 -2.19876 -0.32007 0.02501 3.12033 -2.99141 0.10391 -0.03068 3.12816 -3.11657 0.04227 3.13199 0.02846 -0.05542 3.12424 -3.12676 0.92518 0.06403 -2.16722 0.01737 -3.09849 -3.14127 0.02605 -0.00300 3.13503 3.11283 -0.03232 -0.48523 1.60423 -2.59281 2.68244 -1.51129 0.57486 0.00058 3.13491 -3.13743 -0.00310 -3.10372 -0.01257 0.04516 3.13631 -1.05906 1.04343 3.11773 1.09102 -3.08968 -1.01538 -0.73524 1.35058 -2.89019 3.12298 -1.07438 0.96802 1.11894 -3.07842 -1.03602 -1.26671 0.81357 2.95681 1.20567 -2.99724 -0.85400 -3.04641 -0.96614 1.17710 0.04967 -2.09564 2.05846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000322 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.995219e-10 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3452 1.4746 1.625 1.4607 1.0823 1.383 1.3992 1.4358 1.3993 1.0863 1.4023 1.5082 1.3923 1.0866 1.3924 1.0853 1.4814 1.3053 1.6123 1.612 1.4133 1.0922 1.0897 1.0903 1.0959 1.0988 1.0962 1.0993 1.0956 1.0964 1.0933 1.0957 1.0933 1.0358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 108.1353 138.1586 107.528 109.7455 124.8399 124.9923 123.0048 128.6451 108.2888 118.1838 121.4542 120.3546 119.146 120.3701 120.4673 122.1267 118.6948 119.1782 118.6989 120.4998 120.8 107.2499 133.8834 118.8185 106.4526 115.1724 113.6464 119.4627 112.8005 95.2443 114.9697 106.7475 104.0502 110.0626 108.9181 108.8702 109.8328 110.0399 109.0896 115.8369 108.4509 111.5176 106.4155 107.5732 106.5497 109.1001 113.5263 112.1156 106.9745 106.7345 108.0497 111.4225 110.8803 111.2712 107.5169 108.1261 107.4456 99.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 0.8685 173.7099 -146.3643 26.4771 -2.7888 124.1448 154.9632 -78.1031 -118.3854 21.3803 129.0207 94.2563 -125.9779 -18.3376 1.4324 178.7808 -171.3956 5.9528 -1.7573 179.2305 -178.5663 2.4215 179.4491 1.6301 -3.1753 179.0057 -179.1489 53.0112 3.6692 -124.1707 0.9949 -177.5306 -179.9817 1.4928 -0.1719 179.624 178.3522 -1.852 -27.7993 91.918 -148.5547 153.6948 -86.5879 32.9395 0.0335 179.6171 -179.7614 -0.1778 -177.8299 -0.7204 2.5877 179.6973 -60.6752 59.7882 178.637 62.514 -177.0226 -58.1737 -42.1164 77.3923 -165.5862 178.9426 -61.5487 55.4728 64.1211 -176.3701 -59.3487 -72.5719 46.619 169.4176 69.0852 -171.7239 -48.9253 -174.5424 -55.3515 67.4471 2.8434 -120.0736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.345172 0.000000 2.331350 2.302938 0.000000 3.688382 3.634920 1.382995 0.000000 4.666206 4.236494 2.387211 1.399310 0.000000 4.633389 3.823165 2.735564 2.415765 1.402307 0.000000 3.667079 2.625323 2.403118 2.824584 2.445747 1.392332 0.000000 2.295811 1.460692 1.399202 2.445109 2.806933 2.395720 1.392442 0.000000 4.227208 4.456253 2.158834 1.086284 2.162035 3.405609 3.910854 3.430015 0.000000 5.659243 4.745329 3.822118 3.394210 2.147180 1.086595 2.143463 3.379532 4.296488 0.000000 4.210479 2.963503 3.396447 3.909817 3.425803 2.156480 1.085320 2.159735 4.996098 2.472953 0.000000 1.474558 2.284426 1.435825 2.540557 3.767121 4.154983 3.609462 2.297878 2.853481 5.240321 4.457475 0.000000 2.155032 1.082261 3.338537 4.621961 5.052100 4.396575 3.050382 2.262309 5.496343 5.177390 3.000430 3.330963 0.000000 1.624962 2.776127 3.712612 4.965032 6.075854 6.151848 5.205716 3.852848 5.281619 7.183110 5.694840 2.501619 3.211667 0.000000 2.495416 3.423888 2.441801 3.101251 4.397385 5.000058 4.630662 3.424614 3.047108 6.059017 5.503847 1.481397 4.425642 3.173496 0.000000 2.767489 3.436308 2.729720 3.390371 4.490837 4.939579 4.520037 3.429708 3.503795 5.940761 5.305792 2.120736 4.356600 3.684169 1.092198 0.000000 2.742251 3.925422 3.363238 4.106581 5.437703 6.015546 5.540755 4.244289 3.967946 7.086647 6.352351 2.104438 4.822277 2.829306 1.089676 1.785459 0.000000 3.414048 4.235475 2.677845 2.827297 4.154198 5.033309 4.961996 3.918893 2.412944 6.055912 5.941170 2.104283 5.290223 4.069658 1.090281 1.788218 1.775726 0.000000 2.795940 3.958635 4.865485 6.061606 7.246774 7.385678 6.443955 5.077857 6.251101 8.427105 6.911743 3.525936 4.304761 1.612302 3.549305 3.869444 2.814996 4.490439 0.000000 3.041607 4.243241 4.790177 5.868104 7.099646 7.360631 6.535030 5.174375 5.952380 8.412963 7.090429 3.437448 4.747674 2.310939 3.009744 3.216084 2.158367 3.913968 1.095855 0.000000 3.171445 4.074949 5.401571 6.679816 7.758282 7.721972 6.649514 5.355427 6.995889 8.715071 6.962613 4.193816 4.170741 2.219950 4.277893 4.368362 3.665003 5.300073 1.098770 1.757483 0.000000 3.708546 4.900196 5.695794 6.829746 8.067373 8.279462 7.374372 5.998907 6.916004 9.332312 7.860991 4.309001 5.218601 2.257844 4.303756 4.762660 3.427422 5.119386 1.096248 1.768638 1.759336 0.000000 2.696184 3.332332 4.656304 5.908190 6.854094 6.738614 5.687596 4.503242 6.329898 7.684008 5.982404 3.727866 3.357595 1.612039 4.686964 5.207488 4.407473 5.511544 2.718923 3.696713 2.956888 2.957813 0.000000 3.026310 3.360658 5.131552 6.459307 7.289911 6.982835 5.790218 4.702024 7.003471 7.867789 5.899526 4.319458 3.051387 2.228655 5.257690 5.585781 5.023864 6.181820 3.027611 4.031220 2.851511 3.383332 1.099309 0.000000 2.891950 3.258897 4.409710 5.568915 6.397037 6.243365 5.256348 4.207969 6.041523 7.137206 5.544411 3.744708 3.296474 2.282304 4.943888 5.532494 4.851647 5.648235 3.674763 4.556656 3.987192 3.939157 1.095576 1.764084 0.000000 3.648748 4.409822 5.564128 6.752484 7.768515 7.742853 6.743023 5.543199 7.057638 8.699245 7.062232 4.523872 4.444002 2.265279 5.332811 5.939281 4.872212 6.099967 2.921707 3.957756 3.215497 2.738817 1.096378 1.761989 1.773886 0.000000 6.101290 5.741356 3.777990 2.523250 1.508210 2.527042 3.820731 4.314710 2.735255 2.711274 4.683173 5.059635 6.554388 7.441048 5.493344 5.610669 6.524049 5.004520 8.578655 8.360679 9.156249 9.350585 8.233813 8.733703 7.732203 9.096083 0.000000 6.348124 6.191484 4.038665 2.675385 2.162032 3.399839 4.581122 4.837982 2.473769 3.708588 5.519703 5.139782 7.099261 7.605385 5.299784 5.437267 6.297522 4.632257 8.610225 8.275796 9.260094 9.342568 8.549865 9.121025 8.135450 9.354859 1.093260 0.000000 6.546335 6.194669 4.272536 3.062772 2.157126 3.028613 4.289170 4.800150 3.193058 3.106791 5.102830 5.515785 6.972859 7.780610 6.102671 6.369073 7.075038 5.591722 9.027955 8.901106 9.651244 9.727755 8.418797 8.975193 7.801180 9.230105 1.095682 1.765452 0.000000 6.787186 6.274594 4.515011 3.379100 2.160170 2.697169 4.069229 4.819485 3.705795 2.483782 4.761799 5.858890 6.995979 8.222869 6.258227 6.218948 7.323733 5.828900 9.334425 9.097477 9.830359 10.166992 9.006125 9.413531 8.511943 9.921244 1.093277 1.770359 1.764661 0.000000 1.835751 2.941434 2.519557 3.475444 4.732753 5.161336 4.590077 3.277910 3.581200 6.233352 5.373598 1.305307 3.818544 1.886599 2.169266 3.071021 2.190008 2.682788 3.035283 3.179490 3.894912 3.549296 2.982622 3.826135 3.022082 3.565686 5.937396 5.992299 6.214232 6.834631 0.000000 2.248934 3.460232 3.514175 4.509609 5.751988 6.115310 5.436170 4.099984 4.580723 7.177048 6.121957 2.243484 4.148468 1.413289 2.856775 3.719570 2.481088 3.445108 2.431072 2.806208 3.367120 2.707151 2.387940 3.339581 2.654547 2.729492 6.958684 7.008852 7.194087 7.862260 1.035789 0.000000 1.5968566 0.3812947 0.3357332 1 -547.501978204 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1768632290. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 9.18D+01 4.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 6.66D+00 2.81D-01. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 1.09D-01 5.49D-02. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 9.44D-04 3.92D-03. 96 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 5.65D-06 1.87D-04. 96 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 2.20D-08 1.66D-05. 79 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 1.03D-10 1.06D-06. 11 vectors produced by pass 7 Test12= 1.21D-14 1.01D-09 XBig12= 4.24D-13 4.74D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.01D-09 XBig12= 1.50D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 669 with 99 vectors. Isotropic polarizability for W= 0.000000 173.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.369074 -0.359167 -0.351818 -0.314811 -0.285530 0.037038 0.056384 0.114809 0.142118 0.171423 1.278569 1.252239 1.171774 1.287194 1.252054 1.369815 1.332597 1.345661 1.332084 0.979551 5.437986034157D+02 PT25682.100S 2021-04-19T02:18:03.000 -10.30782 -10.30619 -10.30398 -10.29990 -10.29528 -10.29273 -10.23780 -10.23483 -6.80756 -1.09597 -0.96407 -0.90762 -0.85658 -0.85412 -0.79479 -0.78615 -0.76669 -0.73977 -0.72429 -0.68573 -0.65491 -0.62994 -0.59564 -0.56966 -0.55588 -0.53627 -0.52978 -0.52056 -0.50913 -0.50321 -0.48530 -0.47457 -0.46958 -0.46765 -0.46381 -0.44584 -0.44065 -0.43592 -0.43345 -0.42397 -0.38412 -0.36907 -0.35917 -0.35182 -0.31481 -0.28553 0.03704 0.05638 0.11481 0.14212 0.17142 0.18898 0.19675 0.20030 0.20821 0.20910 0.23007 0.23536 0.23716 0.24647 0.25329 0.25775 0.26026 0.26438 0.27650 0.28637 0.28988 0.29598 0.30787 0.31604 0.32373 0.34336 0.34920 0.36771 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0.68393 0.68651 0.76208 0.61480 0.39481 0.11091 0.06147 0.40123 0.00407 0.00731 0.00869 0.01413 0.01988 1.99654 0.67576 0.74716 0.74454 0.58564 0.47319 0.24110 0.22129 0.43961 0.00297 0.00350 0.00586 0.01133 0.01097 1.99656 0.67873 0.75405 0.73101 0.56239 0.46905 0.14184 0.16177 0.39926 0.00313 0.00661 0.00579 0.01244 0.01350 1.99654 0.67655 0.74042 0.75116 0.57035 0.50983 0.23851 0.19766 0.43729 0.00286 0.00313 0.00564 0.01074 0.01223 1.99653 0.67694 0.74612 0.75317 0.56745 0.50114 0.26975 0.20088 0.43049 0.00291 0.00361 0.00542 0.01041 0.01275 1.99656 0.68327 0.76806 0.73597 0.57779 0.45186 0.12457 0.15263 0.40896 0.00330 0.00708 0.00689 0.01142 0.01479 0.52916 0.32496 0.00601 0.00346 0.00277 0.53196 0.33073 0.00625 0.00310 0.00272 0.53092 0.31757 0.00608 0.00334 0.00266 1.99752 0.76681 0.83537 0.79922 0.85596 0.90538 0.46524 0.41501 0.52714 0.00721 0.00807 0.00919 0.00984 0.01264 0.52762 0.31588 0.00399 0.00558 0.00284 1.99644 0.51180 0.47168 0.47777 0.52938 0.32007 0.13125 0.16127 0.16844 0.00912 0.01266 0.01505 0.00636 0.01687 1.99641 0.65835 0.69341 0.73854 0.65508 0.57483 0.28256 0.33733 0.24348 0.01213 0.01190 0.00330 0.00548 0.00917 0.52507 0.29767 0.00298 0.00216 0.00567 0.52418 0.29716 0.00517 0.00449 0.00178 0.52848 0.30511 0.00264 0.00651 0.00179 1.99664 0.64426 0.70272 0.69154 0.70805 0.62668 0.36110 0.35328 0.35234 0.00235 0.00532 0.00721 0.00217 0.00635 0.52609 0.38027 0.00299 0.00419 0.00488 0.52002 0.36486 0.00379 0.00486 0.00350 0.52264 0.36318 0.00516 0.00322 0.00354 1.99657 0.64540 0.68723 0.70205 0.71187 0.62342 0.34885 0.35078 0.36417 0.00264 0.00631 0.00557 0.00079 0.00818 0.52067 0.37088 0.00408 0.00462 0.00343 0.52421 0.36950 0.00337 0.00371 0.00480 0.52312 0.36720 0.00499 0.00365 0.00327 1.99643 0.64919 0.72035 0.68875 0.71560 0.61254 0.36572 0.27523 0.36798 0.00794 0.00406 0.00527 0.00697 0.00675 0.52556 0.32708 0.00513 0.00310 0.00308 0.52237 0.31417 0.00237 0.00240 0.00659 0.52485 0.32395 0.00534 0.00281 0.00316 0.40111 0.29035 0.01078 0.01449 0.00601 0.53183 0.59807 0.00340 0.00251 0.00175 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H 0.147965 -0.185656 0.233650 -0.159457 0.063876 -0.152904 -0.177565 0.056858 0.133635 0.125242 0.139432 -0.614603 0.144082 0.171850 -0.221957 0.166441 0.167215 0.155477 -0.460012 0.081589 0.102977 0.102255 -0.453822 0.096313 0.094422 0.097762 -0.422788 0.136066 0.152100 0.139878 0.277251 -0.137572 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 23 27 C C C C C C C C N B C C C C 0.147965 -0.041573 0.233650 -0.025822 0.063876 -0.027662 -0.038134 0.056858 -0.337352 0.034278 0.267176 -0.173192 -0.165325 0.005257 0.00000 194.046 -40.298 227.334 7.469 -4.355 98.684 191.547 -17.339 198.778 2.747 -6.150 104.320 -1443.6684 -6.7192 -0.0007 -0.0005 0.0005 5.8018 7.5463 53.5261 64.9003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1443.6684 53.4944 64.8943 84.3592 118.4303 155.7712 166.6967 175.3841 206.7250 213.8660 240.6997 264.0927 289.8637 310.5612 331.2029 388.3474 397.2375 442.3812 474.9232 538.9511 552.4774 603.1010 631.1878 658.9025 738.9521 750.3088 777.4009 789.5809 830.4915 833.4327 844.1953 851.1078 886.2394 902.6292 912.0316 951.2218 972.7636 984.0270 1004.1100 1033.1149 1069.4824 1088.3351 1106.9988 1125.1556 1142.7967 1164.1686 1172.5879 1177.8371 1220.0729 1240.2851 1275.4928 1312.6639 1324.6936 1344.3671 1353.6595 1384.5498 1431.8705 1441.4602 1468.2081 1483.7443 1486.9289 1488.9454 1494.5798 1500.9874 1502.4434 1508.3499 1515.6094 1519.8744 1551.4047 1657.6946 1685.8865 1703.9214 1723.5753 1785.2257 3033.2395 3037.3491 3062.1150 3090.1312 3104.5773 3107.7198 3122.9437 3127.7472 3135.1679 3157.7610 3186.6424 3204.8518 3206.2172 3216.0771 3230.6442 3268.4219 1.1012 1.0223 3.3614 3.0522 2.6914 2.3303 1.2290 1.8167 1.3869 1.6837 1.9655 2.6434 1.9744 3.1189 2.7939 3.4722 2.8111 3.4237 3.4133 2.8647 3.7981 3.7440 3.3763 3.7167 1.2387 4.5035 3.7270 3.3632 1.9990 1.7969 1.5429 2.2388 1.3893 1.2825 1.4126 2.5769 1.9420 1.3293 2.1793 1.4576 1.5387 3.3176 2.1334 1.6992 2.3687 1.4326 1.3388 2.1431 1.4749 2.1569 2.3486 3.9603 1.6486 1.3303 1.2923 4.5386 1.2594 1.2683 1.1860 1.0534 1.1076 1.4087 1.0518 1.0504 1.0511 1.0570 1.2693 1.2356 3.2439 6.5463 3.0942 2.8307 1.8048 1.1047 1.0387 1.0386 1.0381 1.0331 1.0970 1.0966 1.1011 1.1016 1.1000 1.1034 1.1068 1.1049 1.0891 1.0923 1.0951 1.0962 1.3523 0.0017 0.0083 0.0128 0.0222 0.0333 0.0201 0.0329 0.0349 0.0454 0.0671 0.1086 0.0977 0.1772 0.1806 0.3085 0.2614 0.3948 0.4536 0.4903 0.6830 0.8024 0.7925 0.9507 0.3985 1.4938 1.3271 1.2354 0.8123 0.7354 0.6479 0.9555 0.6429 0.6156 0.6923 1.3738 1.0827 0.7584 1.2946 0.9166 1.0370 2.3152 1.5404 1.2674 1.8227 1.1440 1.0846 1.7518 1.2935 1.9549 2.2512 4.0206 1.7045 1.4165 1.3952 5.1261 1.5213 1.5526 1.5064 1.3663 1.4429 1.8400 1.3843 1.3943 1.3980 1.4169 1.7178 1.6817 4.6001 10.5988 5.1815 4.8422 3.1590 2.0744 5.6306 5.6451 5.7352 5.8121 6.2299 6.2398 6.3273 6.3497 6.3702 6.4826 6.6221 6.6861 6.5965 6.6568 6.7340 6.8995 5937.2956 0.5868 0.3306 0.0316 0.8546 1.9019 0.0772 0.2816 0.1801 1.5705 0.3019 1.0318 3.5265 3.0323 3.3337 0.3424 5.1182 5.4097 5.6350 10.9451 4.1434 3.4638 13.7097 19.6243 11.9548 8.3855 3.6797 1.2276 5.3526 4.5635 8.5936 13.9335 36.9706 9.3286 2.4130 36.9200 56.1182 1.2860 63.2957 23.4313 14.8928 33.6330 96.5310 110.1266 21.8694 12.5031 14.0816 31.1448 14.7802 18.8564 5.0212 49.6612 12.2526 30.9949 30.0830 3.9268 1.2849 15.7708 3.0092 0.6878 1.8652 5.4879 2.5481 2.6722 7.8528 8.4114 44.3434 15.8992 45.0891 22.9864 101.3285 127.5942 247.3632 143.2748 28.9274 39.5987 39.8631 26.1569 19.4391 68.7064 59.6224 66.3986 19.2191 17.3777 10.1619 3.7270 15.3325 10.5718 17.1655 8.1429 -0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 -0.02 0.00 0.00 0.01 0.04 0.03 -0.03 0.00 0.00 0.01 -0.03 -0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.03 -0.02 0.04 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.04 -0.04 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.55 0.72 0.29 -0.10 -0.23 0.13 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 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Me_Me-TS1 ES64L-G16RevC.01 19-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 168.94609999999994 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OldChk=Me_Me-TS1_DZ.chk Chk=Me_Me-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Me-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05246 0.00013 0.00133 0.00208 0.00367 0.00513 0.01108 0.01209 0.01612 0.01726 0.01797 0.01894 0.02027 0.02161 0.02211 0.02280 0.02609 0.02923 0.03050 0.03281 0.03709 0.03990 0.04097 0.04139 0.04211 0.04464 0.05762 0.05979 0.06176 0.06218 0.06408 0.06967 0.09233 0.10143 0.10787 0.10981 0.11153 0.11347 0.11648 0.11818 0.11934 0.12356 0.12476 0.12682 0.13335 0.13791 0.14635 0.14774 0.14848 0.16841 0.17536 0.18269 0.18444 0.18742 0.19301 0.19401 0.20122 0.21399 0.22333 0.23895 0.24113 0.27972 0.28321 0.31531 0.32649 0.33385 0.33526 0.33871 0.33989 0.34110 0.34379 0.34434 0.34542 0.34574 0.34718 0.35034 0.35312 0.35691 0.36323 0.36560 0.36633 0.36763 0.37780 0.39884 0.43079 0.44374 0.46921 0.49151 0.52209 0.55886 7.934739671e-12 -2.46799753e-08 Linear search 1 2 3 0.00138756 0.00000366 0.00000000 0.00000353 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 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 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 2.53744 2.78353 3.06842 2.75913 2.04300 2.60968 2.63894 2.71039 2.64059 2.05032 2.64570 2.84757 2.62788 2.05103 2.62743 2.04872 2.79736 2.46375 3.04241 3.04295 2.67078 2.06242 2.05698 2.05834 2.06877 2.07543 2.07059 2.07638 2.06916 2.07066 2.06370 2.06847 2.06363 1.96551 1.88896 2.40834 1.87844 1.91400 2.17859 2.18260 2.14592 2.24550 1.89086 2.06414 2.11898 2.09995 2.07852 2.10113 2.10323 2.13137 2.07226 2.07955 2.07194 2.10244 2.10878 1.87218 2.33604 2.07415 1.85657 2.01272 1.98553 2.08386 1.96925 1.66282 2.00542 1.86614 1.81507 1.91972 1.90165 1.89975 1.91709 1.92135 1.90399 2.01908 1.89267 1.94732 1.85817 1.87831 1.86001 1.90414 1.98212 1.95592 1.86738 1.86317 1.88541 1.94379 1.93269 1.94120 1.87815 1.88830 1.87704 1.73775 0.01832 3.02990 -2.55341 0.45817 -0.05047 2.16838 2.70254 -1.36181 -2.06372 0.37278 2.25076 1.64556 -2.20112 -0.32315 0.02165 3.11803 -2.98956 0.10681 -0.02925 3.12843 -3.11959 0.03810 3.13042 0.02605 -0.05333 3.12548 -3.12317 0.92504 0.06373 -2.17124 0.01745 -3.09770 -3.14006 0.02798 -0.00357 3.13450 3.11154 -0.03357 -0.49300 1.59623 -2.60084 2.67542 -1.51854 0.56758 0.00020 3.13490 -3.13786 -0.00316 -3.10308 -0.01078 0.04543 3.13773 -1.05660 1.04573 3.12022 1.09543 -3.08543 -1.01094 -0.73531 1.34978 -2.89008 3.12518 -1.07291 0.97041 1.12100 -3.07709 -1.03377 -1.26139 0.81974 2.96229 1.20823 -2.99383 -0.85128 -3.04138 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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 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00014 0.00014 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00006 0.00003 0.00007 -0.00001 -0.00001 -0.00006 -0.00006 -0.00549 -0.00557 -0.00550 -0.00544 -0.00552 -0.00545 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00009 0.00009 0.00009 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00021 0.00020 0.00021 0.00004 0.00004 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00006 0.00001 -0.00005 0.00000 0.00006 -0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00014 0.00014 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00006 0.00003 0.00007 -0.00001 -0.00001 -0.00006 -0.00006 -0.00549 -0.00557 -0.00550 -0.00544 -0.00552 -0.00545 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00009 0.00009 0.00009 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00021 0.00020 0.00021 0.00004 0.00004 0.00003 2.53744 2.78353 3.06842 2.75913 2.04300 2.60963 2.63899 2.71040 2.64065 2.05033 2.64565 2.84757 2.62793 2.05103 2.62739 2.04872 2.79736 2.46376 3.04241 3.04295 2.67077 2.06242 2.05698 2.05834 2.06878 2.07543 2.07059 2.07638 2.06916 2.07066 2.06373 2.06848 2.06360 1.96550 1.88897 2.40834 1.87844 1.91401 2.17859 2.18259 2.14592 2.24551 1.89085 2.06414 2.11900 2.09993 2.07852 2.10100 2.10336 2.13137 2.07227 2.07954 2.07194 2.10243 2.10879 1.87218 2.33605 2.07416 1.85657 2.01273 1.98553 2.08386 1.96925 1.66281 2.00542 1.86615 1.81508 1.91971 1.90166 1.89975 1.91709 1.92135 1.90399 2.01908 1.89267 1.94733 1.85817 1.87831 1.86001 1.90414 1.98212 1.95592 1.86737 1.86317 1.88541 1.94377 1.93268 1.94122 1.87811 1.88831 1.87708 1.73776 0.01834 3.02989 -2.55341 0.45814 -0.05048 2.16836 2.70254 -1.36180 -2.06372 0.37277 2.25075 1.64553 -2.20116 -0.32318 0.02163 3.11801 -2.98955 0.10683 -0.02925 3.12842 -3.11962 0.03806 3.13040 0.02603 -0.05333 3.12548 -3.12314 0.92506 0.06373 -2.17125 0.01746 -3.09764 -3.14003 0.02806 -0.00358 3.13448 3.11148 -0.03364 -0.49849 1.59066 -2.60634 2.66998 -1.52406 0.56213 0.00019 3.13489 -3.13786 -0.00316 -3.10306 -0.01076 0.04545 3.13775 -1.05651 1.04581 3.12031 1.09552 -3.08534 -1.01084 -0.73522 1.34988 -2.88998 3.12529 -1.07280 0.97052 1.12109 -3.07700 -1.03368 -1.26118 0.81994 2.96250 1.20843 -2.99364 -0.85108 -3.04118 -0.96006 1.18250 0.05349 -2.09170 2.06276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.010620 0.001388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.233602e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3428 1.473 1.6237 1.4601 1.0811 1.381 1.3965 1.4343 1.3973 1.085 1.4 1.5069 1.3906 1.0854 1.3904 1.0841 1.4803 1.3038 1.61 1.6103 1.4133 1.0914 1.0885 1.0892 1.0947 1.0983 1.0957 1.0988 1.095 1.0957 1.0921 1.0946 1.092 1.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 108.2294 137.9878 107.6267 109.6643 124.824 125.0537 122.9521 128.6577 108.3383 118.2665 121.4089 120.3182 119.0903 120.3861 120.5061 122.1185 118.7316 119.1495 118.7134 120.461 120.8244 107.2683 133.8454 118.8403 106.3736 115.3206 113.7625 119.3966 112.83 95.2724 114.902 106.922 103.9958 109.9916 108.9568 108.8478 109.8413 110.0852 109.0908 115.6848 108.4421 111.5734 106.4656 107.6193 106.5708 109.0992 113.5669 112.0658 106.9929 106.7519 108.0261 111.3711 110.7349 111.2225 107.6103 108.1917 107.5464 99.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 1.0497 173.6005 -146.2994 26.2514 -2.8916 124.2387 154.8439 -78.0258 -118.2424 21.3587 128.9588 94.2839 -126.115 -18.5149 1.2404 178.6498 -171.2894 6.12 -1.6761 179.2461 -178.7395 2.1828 179.3597 1.4924 -3.0558 179.0768 -178.9445 53.001 3.6513 -124.4032 0.9997 -177.4849 -179.9121 1.6034 -0.2048 179.5936 178.2779 -1.9237 -28.2467 91.4572 -149.0169 153.2903 -87.0058 32.5201 0.0116 179.6167 -179.786 -0.1809 -177.7933 -0.6176 2.6031 179.7788 -60.5388 59.9157 178.7754 62.7635 -176.782 -57.9223 -42.1304 77.3367 -165.5895 179.0597 -61.4732 55.6006 64.2285 -176.3044 -59.2306 -72.272 46.9675 169.7269 69.2265 -171.5339 -48.7745 -174.2585 -55.0189 67.7405 3.0624 -119.8478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 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6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10477 0.88428 0.24901 0.19173 0.16835 0.77195 0.54204 0.46890 0.41983 0.53864 0.16614 0.14823 0.35953 0.26362 0.17520 -0.03067 0.03893 0.00548 0.01433 0.00805 0.02264 0.02171 1.10437 0.88464 0.24283 0.22085 0.17795 0.74987 0.52723 0.51327 0.45055 0.46388 0.17674 0.19584 0.36292 -0.91987 0.10326 0.08709 0.03712 0.00409 0.00945 0.00603 0.01743 0.01965 1.10443 0.88462 0.21039 0.23917 0.18583 0.75688 0.49653 0.53017 0.46939 0.40610 0.07933 0.07637 0.36814 0.26455 0.25754 0.44658 0.01214 0.00623 0.01187 0.01462 0.02448 0.03386 1.10436 0.88467 0.23271 0.23304 0.17722 0.75138 0.52418 0.52363 0.45032 0.45524 0.23643 0.18127 0.37292 0.11349 0.10437 0.13171 0.02241 0.00425 0.00581 0.00990 0.01832 0.01883 1.10446 0.88487 0.23641 0.22404 0.16863 0.75843 0.53250 0.52341 0.43334 0.40399 0.19841 0.21236 0.35386 -0.32515 -0.28858 -0.05698 -0.02406 0.00453 0.01151 0.01015 0.02313 0.02357 1.10441 0.88471 0.23056 0.23561 0.17215 0.75411 0.52136 0.52715 0.43968 0.45911 0.23821 0.16580 0.37104 0.26822 0.09052 0.02132 0.01484 0.00398 0.00525 0.00964 0.01761 0.02092 1.10440 0.88471 0.23240 0.23561 0.17084 0.75412 0.52415 0.53101 0.43685 0.44853 0.21882 0.16279 0.36191 0.18838 0.07519 -0.02660 0.04649 0.00405 0.00613 0.00934 0.01726 0.02181 1.10438 0.88470 0.24149 0.22582 0.17287 0.75880 0.53290 0.52473 0.44850 0.40109 0.18369 0.19936 0.36012 -0.39899 -0.14476 0.00485 -0.02409 0.00489 0.01221 0.01167 0.02099 0.02702 0.27130 0.48974 0.05453 -0.01472 0.01184 0.00743 0.00610 0.27246 0.49209 0.03767 -0.03373 0.01218 0.00645 0.00599 0.27144 0.49453 0.02790 -0.03241 0.01202 0.00699 0.00586 1.09548 0.89586 0.26126 0.24705 0.27066 0.86251 0.60520 0.58119 0.62373 0.72881 0.41001 0.36896 0.49205 -0.49909 -0.12165 -0.14126 -0.11189 0.00581 0.00643 0.00712 0.00775 0.01058 0.27005 0.49243 0.02933 -0.08487 0.00811 0.01115 0.00631 1.13232 0.85495 0.14725 0.14730 0.16912 0.61449 0.34315 0.35920 0.38828 0.26425 0.11092 0.14565 0.12350 -0.03653 0.00395 -0.01584 -0.02148 0.02136 0.02727 0.03112 0.01445 0.03372 1.10438 0.88487 0.21108 0.22761 0.19729 0.73995 0.50657 0.53423 0.48081 0.49277 0.26988 0.32348 0.23673 0.09684 0.03463 0.01199 -0.01051 0.01739 0.01672 0.00494 0.00792 0.01266 0.27143 0.47445 0.01808 -0.02161 0.00595 0.00473 0.01066 0.27186 0.46932 0.04458 0.00854 0.01007 0.00885 0.00392 0.27271 0.47702 0.04506 0.01803 0.00541 0.01238 0.00395 1.10428 0.88492 0.21508 0.21219 0.21719 0.72797 0.50949 0.50042 0.51287 0.49935 0.35215 0.35774 0.34972 0.12195 0.00504 -0.02114 -0.02723 0.00379 0.00752 0.00988 0.00309 0.00883 0.27144 0.49243 0.10062 0.01253 0.00632 0.00817 0.00993 0.26782 0.48820 0.06720 -0.00792 0.00738 0.00950 0.00705 0.26978 0.48589 0.07578 0.01020 0.01015 0.00666 0.00692 1.10428 0.88494 0.21048 0.21547 0.21829 0.72818 0.49746 0.50812 0.51581 0.50846 0.35536 0.35974 0.35336 0.12304 0.01150 -0.00599 -0.01215 0.00400 0.00874 0.00802 0.00141 0.01097 0.26799 0.48972 0.06977 -0.00271 0.00812 0.00901 0.00678 0.27067 0.48614 0.07876 0.02136 0.00690 0.00727 0.00948 0.26993 0.48654 0.07995 0.00558 0.00947 0.00747 0.00671 1.10424 0.88503 0.22121 0.20661 0.21906 0.73206 0.52166 0.50655 0.52105 0.48625 0.34478 0.20300 0.35726 0.14809 0.02308 -0.00349 0.02567 0.01083 0.00528 0.00821 0.00995 0.01005 0.27107 0.48407 0.05615 -0.00289 0.00983 0.00653 0.00640 0.26907 0.48202 0.02652 -0.00243 0.00516 0.00507 0.01254 0.27086 0.48174 0.05691 0.00611 0.01035 0.00596 0.00644 0.19092 0.42075 0.13510 -0.13819 0.01962 0.02615 0.01072 0.25392 0.57952 0.20785 0.14651 0.00536 0.00567 0.00297 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H -0.532664 0.564819 -0.879205 -0.556430 0.587203 -0.556189 -0.408178 0.447771 0.173778 0.206896 0.213666 0.393423 0.267487 0.141597 -0.402232 0.236298 0.182864 0.165437 -0.555129 0.098556 0.160780 0.134625 -0.609479 0.151320 0.119404 0.134349 -0.546415 0.168832 0.202051 0.161627 0.334942 -0.201802 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.376609 -0.367130 -0.359915 -0.322116 -0.293616 0.023606 0.038314 0.039380 0.048271 0.049109 1.296898 1.247964 1.179994 1.293159 1.257245 1.171190 0.482477 0.831732 0.139069 0.205879 5.450840557667D+02 -1.0319 4.8789 1.0140 5.0889 -79.2022 -89.6439 -91.9533 -1.3539 0.8009 -2.3325 7.7309 -2.7107 -5.0202 -1.3539 0.8009 -2.3325 398.4721 57.7363 34.8074 126.2269 9.7751 4.0424 165.6020 5.0131 10.2942 9.0361 -2834.3326 -3028.2506 -395.6989 619.3275 -120.9287 606.7414 -43.5267 -148.6143 -5.6382 -934.1333 -646.1571 -613.2390 -13.1008 -47.6838 232.5623 0 -547.6176867 4.963E-9 1.625E-6 5.7477676,-2.0153752,-3.7323924,-1.0066074,0.5954173,-1.734132 C01 [X(C12H18B1N1)] -0.4059953 1.9195265 0.3989187 0.000002752 0.000000333 -0.000001297 -0.000002816 0.000000361 0.000003859 0.000002945 0.000000788 0.000002881 0.000000379 -0.000000480 -0.000002242 -0.000001019 0.000001690 0.000000874 -0.000002270 0.000001205 0.000002552 -0.000000997 -0.000002226 0.000003375 -0.000001074 -0.000003249 0.000000052 0.000000282 0.000000681 -0.000001211 -0.000001301 -0.000000476 0.000003444 -0.000000714 -0.000001191 0.000004281 -0.000000597 -0.000000202 -0.000000345 0.000000137 -0.000000971 0.000002032 0.000001682 0.000001234 -0.000001008 0.000001819 0.000000896 -0.000002958 0.000002323 0.000000420 -0.000000945 0.000002230 0.000000959 -0.000002754 0.000000932 0.000001218 -0.000002543 0.000001542 0.000000175 -0.000002019 0.000002178 0.000001140 -0.000001866 0.000002296 0.000000572 -0.000000709 0.000001457 0.000000773 -0.000002416 -0.000001427 -0.000000198 0.000000500 -0.000001087 -0.000000035 0.000000976 -0.000001439 -0.000000537 -0.000000206 -0.000001307 -0.000000995 -0.000000234 -0.000000861 -0.000000268 0.000000547 -0.000000716 0.000000261 0.000000595 -0.000002360 -0.000000890 -0.000000007 -0.000001424 -0.000000379 0.000000556 -0.000000166 -0.000000428 -0.000000835 -0.000001380 -0.000000179 -0.000002931 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.3237,-1.3889,.1439;-2.6631,-1.3079,.0937;-1.8992,.8541,-.0924;-1.9073,2.2282,-.2294;-3.1406,2.8737,-.3516;-4.3146,2.1121,-.3097;-4.2944,.7304,-.1543;-3.0663,.0893,-.0369;-.9852,2.7991,-.2577;-5.2696,2.6202,-.3985;-5.2204,.1676,-.1192;-.7765,-.0232,.0725;-3.3308,-2.1556,.0279;-.158,-2.4115,-.3378;.1203,.3586,1.1866;-.4181,.3042,2.1344;.9704,-.3211,1.2051;.4789,1.3731,1.0178;.7931,-3.1008,.7633;1.1377,-2.4454,1.5697;.2354,-3.9168,1.2421;1.6782,-3.5547,.3037;-.6344,-3.3861,-1.5278;-1.3332,-4.1317,-1.1239;-1.1551,-2.8654,-2.3381;.2027,-3.9419,-1.9647;-3.2031,4.3648,-.5601;-2.3375,4.8647,-.1205;-3.2184,4.6065,-1.6276;-4.1049,4.7889,-.1136;.0521,-.5833,-.7639;.6165,-1.4267,-.9918; Gaussian 16 GINC-IRENE3017 ZOUBRITL Me_Me-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.3237,-1.3889,.1439;-2.6631,-1.3079,.0937;-1.8992,.8541,-.0924;-1.9073,2.2282,-.2294;-3.1406,2.8737,-.3516;-4.3146,2.1121,-.3097;-4.2944,.7304,-.1543;-3.0663,.0893,-.0369;-.9852,2.7991,-.2577;-5.2696,2.6202,-.3985;-5.2204,.1676,-.1192;-.7765,-.0232,.0725;-3.3308,-2.1556,.0279;-.158,-2.4115,-.3378;.1203,.3586,1.1866;-.4181,.3042,2.1344;.9704,-.3211,1.2051;.4789,1.3731,1.0178;.7931,-3.1008,.7633;1.1377,-2.4454,1.5697;.2354,-3.9168,1.2421;1.6782,-3.5547,.3037;-.6344,-3.3861,-1.5278;-1.3332,-4.1317,-1.1239;-1.1551,-2.8654,-2.3381;.2027,-3.9419,-1.9647;-3.2031,4.3648,-.5601;-2.3375,4.8647,-.1205;-3.2184,4.6065,-1.6276;-4.1049,4.7889,-.1136;.0521,-.5833,-.7639;.6165,-1.4267,-.9918; Me_Me-TS1 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3428 1.473 1.6237 1.4601 1.0811 1.381 1.3965 1.4343 1.3973 1.085 1.4 1.5069 1.3906 1.0854 1.3904 1.0841 1.4803 1.3038 1.61 1.6103 1.4133 1.0914 1.0885 1.0892 1.0947 1.0983 1.0957 1.0988 1.095 1.0957 1.0921 1.0946 1.092 1.0401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 108.2294 137.9878 107.6267 109.6643 124.824 125.0537 122.9521 128.6577 108.3383 118.2665 121.4089 120.3182 119.0903 120.3861 120.5061 122.1185 118.7316 119.1495 118.7134 120.461 120.8244 107.2683 133.8454 118.8403 106.3736 115.3206 113.7625 119.3966 112.83 95.2724 114.902 106.922 103.9958 109.9916 108.9568 108.8478 109.8413 110.0852 109.0908 115.6848 108.4421 111.5734 106.4656 107.6193 106.5708 109.0992 113.5669 112.0658 106.9929 106.7519 108.0261 111.3711 110.7349 111.2225 107.6103 108.1917 107.5464 99.566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 31 1.0497 173.6005 -146.2994 26.2514 -2.8916 124.2387 154.8439 -78.0258 -118.2424 21.3587 128.9588 94.2839 -126.115 -18.5149 1.2404 178.6498 -171.2894 6.12 -1.6761 179.2461 -178.7395 2.1828 179.3597 1.4924 -3.0558 179.0768 -178.9445 53.001 3.6513 -124.4032 0.9997 -177.4849 -179.9121 1.6034 -0.2048 179.5936 178.2779 -1.9237 -28.2467 91.4572 -149.0169 153.2903 -87.0058 32.5201 0.0116 179.6167 -179.786 -0.1809 -177.7933 -0.6176 2.6031 179.7788 -60.5388 59.9157 178.7754 62.7635 -176.782 -57.9223 -42.1304 77.3367 -165.5895 179.0597 -61.4732 55.6006 64.2285 -176.3044 -59.2306 -72.272 46.9675 169.7269 69.2265 -171.5339 -48.7745 -174.2585 -55.0189 67.7405 3.0624 -119.8478 118.1857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.05389 0.00020 0.00126 0.00191 0.00354 0.00515 0.01072 0.01197 0.01591 0.01705 0.01779 0.01875 0.02001 0.02160 0.02189 0.02270 0.02605 0.02913 0.03024 0.03259 0.03648 0.03903 0.04048 0.04067 0.04181 0.04389 0.05640 0.05857 0.06052 0.06102 0.06385 0.06886 0.09149 0.09931 0.10482 0.10670 0.10981 0.11193 0.11465 0.11617 0.11722 0.12163 0.12331 0.12483 0.13112 0.13543 0.14431 0.14485 0.14696 0.16808 0.17388 0.18050 0.18387 0.18635 0.19001 0.19370 0.19892 0.21292 0.22051 0.23721 0.23934 0.27567 0.27729 0.31045 0.32287 0.32793 0.32932 0.33264 0.33385 0.33620 0.33854 0.33962 0.34006 0.34066 0.34233 0.34656 0.34797 0.35115 0.35822 0.36096 0.36124 0.36214 0.37152 0.39271 0.42205 0.44106 0.46356 0.48327 0.51422 0.55053 R18 R34 A58 R21 D10 1 0.67307 -0.63471 -0.17434 0.17318 0.06377 A2 D3 D30 D73 D64 Angle between quadratic step and forces= 77.00 degrees. 1 2 3 0.00087984 0.00000146 0.00000000 0.00000141 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 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 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 2.53744 2.78353 3.06842 2.75913 2.04300 2.60968 2.63894 2.71039 2.64059 2.05032 2.64570 2.84757 2.62788 2.05103 2.62743 2.04872 2.79736 2.46375 3.04241 3.04295 2.67078 2.06242 2.05698 2.05834 2.06877 2.07543 2.07059 2.07638 2.06916 2.07066 2.06370 2.06847 2.06363 1.96551 1.88896 2.40834 1.87844 1.91400 2.17859 2.18260 2.14592 2.24550 1.89086 2.06414 2.11898 2.09995 2.07852 2.10113 2.10323 2.13137 2.07226 2.07955 2.07194 2.10244 2.10878 1.87218 2.33604 2.07415 1.85657 2.01272 1.98553 2.08386 1.96925 1.66282 2.00542 1.86614 1.81507 1.91972 1.90165 1.89975 1.91709 1.92135 1.90399 2.01908 1.89267 1.94732 1.85817 1.87831 1.86001 1.90414 1.98212 1.95592 1.86738 1.86317 1.88541 1.94379 1.93269 1.94120 1.87815 1.88830 1.87704 1.73775 0.01832 3.02990 -2.55341 0.45817 -0.05047 2.16838 2.70254 -1.36181 -2.06372 0.37278 2.25076 1.64556 -2.20112 -0.32315 0.02165 3.11803 -2.98956 0.10681 -0.02925 3.12843 -3.11959 0.03810 3.13042 0.02605 -0.05333 3.12548 -3.12317 0.92504 0.06373 -2.17124 0.01745 -3.09770 -3.14006 0.02798 -0.00357 3.13450 3.11154 -0.03357 -0.49300 1.59623 -2.60084 2.67542 -1.51854 0.56758 0.00020 3.13490 -3.13786 -0.00316 -3.10308 -0.01078 0.04543 3.13773 -1.05660 1.04573 3.12022 1.09543 -3.08543 -1.01094 -0.73531 1.34978 -2.89008 3.12518 -1.07291 0.97041 1.12100 -3.07709 -1.03377 -1.26139 0.81974 2.96229 1.20823 -2.99383 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0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00003 0.00002 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00347 -0.00351 -0.00348 -0.00344 -0.00348 -0.00345 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00015 0.00015 0.00015 0.00017 0.00017 0.00016 0.00015 0.00015 0.00014 0.00030 0.00029 0.00030 0.00029 0.00028 0.00028 0.00030 0.00029 0.00030 0.00005 0.00005 0.00004 2.53744 2.78353 3.06842 2.75913 2.04300 2.60965 2.63898 2.71040 2.64063 2.05033 2.64567 2.84757 2.62792 2.05103 2.62740 2.04872 2.79736 2.46375 3.04241 3.04295 2.67078 2.06242 2.05698 2.05834 2.06878 2.07543 2.07059 2.07638 2.06916 2.07066 2.06372 2.06847 2.06361 1.96551 1.88897 2.40835 1.87844 1.91400 2.17859 2.18260 2.14592 2.24551 1.89086 2.06414 2.11899 2.09994 2.07852 2.10105 2.10331 2.13137 2.07227 2.07954 2.07194 2.10244 2.10879 1.87218 2.33605 2.07416 1.85657 2.01273 1.98554 2.08386 1.96925 1.66281 2.00542 1.86615 1.81508 1.91972 1.90166 1.89975 1.91709 1.92135 1.90399 2.01908 1.89267 1.94733 1.85817 1.87831 1.86001 1.90413 1.98212 1.95592 1.86737 1.86317 1.88541 1.94378 1.93268 1.94121 1.87813 1.88831 1.87706 1.73776 0.01834 3.02989 -2.55342 0.45813 -0.05048 2.16838 2.70255 -1.36178 -2.06372 0.37276 2.25075 1.64552 -2.20117 -0.32319 0.02163 3.11802 -2.98955 0.10683 -0.02924 3.12843 -3.11962 0.03806 3.13039 0.02602 -0.05333 3.12549 -3.12314 0.92506 0.06373 -2.17126 0.01745 -3.09766 -3.14004 0.02803 -0.00358 3.13449 3.11150 -0.03362 -0.49647 1.59272 -2.60431 2.67198 -1.52202 0.56414 0.00020 3.13490 -3.13786 -0.00316 -3.10306 -0.01076 0.04545 3.13775 -1.05649 1.04583 3.12033 1.09555 -3.08531 -1.01082 -0.73516 1.34993 -2.88993 3.12535 -1.07274 0.97058 1.12115 -3.07695 -1.03362 -1.26109 0.82003 2.96259 1.20852 -2.99356 -0.85099 -3.04108 -0.95997 1.18259 0.05350 -2.09169 2.06277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.006696 0.000880 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.381738e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 32 1.3428 1.473 1.6237 1.4601 1.0811 1.381 1.3965 1.4343 1.3973 1.085 1.4 1.5069 1.3906 1.0854 1.3904 1.0841 1.4803 1.3038 1.61 1.6103 1.4133 1.0914 1.0885 1.0892 1.0947 1.0983 1.0957 1.0988 1.095 1.0957 1.0921 1.0946 1.092 1.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 32 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 31 108.2294 137.9878 107.6267 109.6643 124.824 125.0537 122.9521 128.6577 108.3383 118.2665 121.4089 120.3182 119.0903 120.3861 120.5061 122.1185 118.7316 119.1495 118.7134 120.461 120.8244 107.2683 133.8454 118.8403 106.3736 115.3206 113.7625 119.3966 112.83 95.2724 114.902 106.922 103.9958 109.9916 108.9568 108.8478 109.8413 110.0852 109.0908 115.6848 108.4421 111.5734 106.4656 107.6193 106.5708 109.0992 113.5669 112.0658 106.9929 106.7519 108.0261 111.3711 110.7349 111.2225 107.6103 108.1917 107.5464 99.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 32 32 8 13 8 13 3 15 3 15 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 31 1.0497 173.6005 -146.2994 26.2514 -2.8916 124.2387 154.8439 -78.0258 -118.2424 21.3587 128.9588 94.2839 -126.115 -18.5149 1.2404 178.6498 -171.2894 6.12 -1.6761 179.2461 -178.7395 2.1828 179.3597 1.4924 -3.0558 179.0768 -178.9445 53.001 3.6513 -124.4032 0.9997 -177.4849 -179.9121 1.6034 -0.2048 179.5936 178.2779 -1.9237 -28.2467 91.4572 -149.0169 153.2903 -87.0058 32.5201 0.0116 179.6167 -179.786 -0.1809 -177.7933 -0.6176 2.6031 179.7788 -60.5388 59.9157 178.7754 62.7635 -176.782 -57.9223 -42.1304 77.3367 -165.5895 179.0597 -61.4732 55.6006 64.2285 -176.3044 -59.2306 -72.272 46.9675 169.7269 69.2265 -171.5339 -48.7745 -174.2585 -55.0189 67.7405 3.0624 -119.8478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.342756 0.000000 2.327647 2.300524 0.000000 3.682878 3.630400 1.380984 0.000000 4.660117 4.232314 2.384824 1.397339 0.000000 4.626947 3.819303 2.732114 2.411428 1.400047 0.000000 3.661340 2.622483 2.399254 2.819101 2.442168 1.390612 0.000000 2.292215 1.460066 1.396467 2.440328 2.803156 2.392643 1.390376 0.000000 4.220852 4.450485 2.155459 1.084983 2.158794 3.400025 3.904070 3.423900 0.000000 5.651319 4.739887 3.817441 3.389251 2.144542 1.085359 2.140597 3.375071 4.290495 0.000000 4.204328 2.960163 3.391549 3.903142 3.420885 2.153536 1.084133 2.157140 4.988121 2.468922 0.000000 1.472979 2.282563 1.434278 2.537488 3.763117 4.150190 3.604864 2.295129 2.849238 5.234257 4.452130 0.000000 2.151687 1.081108 3.335016 4.616330 5.047227 4.392667 3.048064 2.261367 5.489377 5.171983 2.998299 3.327706 0.000000 1.623740 2.771180 3.708866 4.959720 6.068735 6.143400 5.197584 3.847387 5.276472 7.172874 5.685738 2.500940 3.204034 0.000000 2.495203 3.423255 2.441204 3.100289 4.396071 4.998237 4.628798 3.423953 3.043720 6.056273 5.501320 1.480300 4.424230 3.174025 0.000000 2.765623 3.435537 2.730245 3.392167 4.493808 4.942144 4.521619 3.431179 3.502577 5.942735 5.306501 2.118274 4.355643 3.681601 1.091386 0.000000 2.743920 3.925656 3.361313 4.103360 5.434136 6.012154 5.538151 4.243234 3.962225 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1.888875 2.167118 3.067396 2.188388 2.680389 3.036270 3.176745 3.894867 3.551456 2.984971 3.826113 3.023779 3.569944 5.926347 5.983758 6.194823 6.823822 0.000000 2.248497 3.456624 3.512763 4.506624 5.746259 6.107762 5.428790 4.095490 4.578426 7.167697 6.113355 2.245659 4.141555 1.413314 2.859892 3.720164 2.484763 3.449133 2.431885 2.805488 3.366962 2.708084 2.385623 3.337001 2.649748 2.728355 6.951060 7.004815 7.177035 7.854755 1.040103 0.000000 1.5991304 0.3822243 0.3364984 1 -547.617686740 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.96D-14 1.01D-09 XBig12= 1.01D+02 4.25D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.96D-14 1.01D-09 XBig12= 9.45D+00 3.10D-01. 96 vectors produced by pass 2 Test12= 1.96D-14 1.01D-09 XBig12= 2.34D-01 7.54D-02. 96 vectors produced by pass 3 Test12= 1.96D-14 1.01D-09 XBig12= 2.31D-03 4.35D-03. 96 vectors produced by pass 4 Test12= 1.96D-14 1.01D-09 XBig12= 1.90D-05 3.40D-04. 96 vectors produced by pass 5 Test12= 1.96D-14 1.01D-09 XBig12= 1.38D-07 2.39D-05. 96 vectors produced by pass 6 Test12= 1.96D-14 1.01D-09 XBig12= 8.77D-10 2.15D-06. 38 vectors produced by pass 7 Test12= 1.96D-14 1.01D-09 XBig12= 4.81D-12 1.81D-07. 3 vectors produced by pass 8 Test12= 1.96D-14 1.01D-09 XBig12= 2.79D-14 1.52D-08. 1 vectors produced by pass 9 Test12= 1.96D-14 1.01D-09 XBig12= 1.68D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 714 with 99 vectors. Isotropic polarizability for W= 0.000000 198.24 Bohr**3. 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-0.05698 -0.02406 0.00453 0.01151 0.01015 0.02313 0.02357 1.10441 0.88471 0.23056 0.23561 0.17215 0.75411 0.52136 0.52715 0.43968 0.45911 0.23821 0.16580 0.37104 0.26822 0.09052 0.02132 0.01484 0.00398 0.00525 0.00964 0.01761 0.02092 1.10440 0.88471 0.23240 0.23561 0.17084 0.75412 0.52415 0.53101 0.43685 0.44853 0.21882 0.16279 0.36191 0.18838 0.07519 -0.02660 0.04649 0.00405 0.00613 0.00934 0.01726 0.02181 1.10438 0.88470 0.24149 0.22582 0.17287 0.75880 0.53290 0.52473 0.44850 0.40109 0.18369 0.19936 0.36012 -0.39899 -0.14476 0.00485 -0.02409 0.00489 0.01221 0.01167 0.02099 0.02702 0.27130 0.48974 0.05453 -0.01472 0.01184 0.00743 0.00610 0.27246 0.49209 0.03767 -0.03373 0.01218 0.00645 0.00599 0.27144 0.49453 0.02790 -0.03241 0.01202 0.00699 0.00586 1.09548 0.89586 0.26126 0.24705 0.27066 0.86251 0.60520 0.58119 0.62373 0.72881 0.41001 0.36896 0.49205 -0.49909 -0.12165 -0.14126 -0.11189 0.00581 0.00643 0.00712 0.00775 0.01058 0.27005 0.49243 0.02933 -0.08487 0.00811 0.01115 0.00631 1.13232 0.85495 0.14725 0.14730 0.16912 0.61449 0.34315 0.35920 0.38828 0.26425 0.11092 0.14565 0.12350 -0.03653 0.00395 -0.01584 -0.02148 0.02136 0.02727 0.03112 0.01445 0.03372 1.10438 0.88487 0.21108 0.22761 0.19729 0.73995 0.50657 0.53423 0.48081 0.49277 0.26988 0.32348 0.23673 0.09684 0.03463 0.01199 -0.01051 0.01739 0.01672 0.00494 0.00792 0.01266 0.27143 0.47445 0.01808 -0.02161 0.00595 0.00473 0.01066 0.27186 0.46932 0.04458 0.00854 0.01007 0.00885 0.00392 0.27271 0.47702 0.04506 0.01803 0.00541 0.01238 0.00395 1.10428 0.88492 0.21508 0.21219 0.21719 0.72797 0.50949 0.50042 0.51287 0.49935 0.35215 0.35774 0.34972 0.12195 0.00504 -0.02114 -0.02723 0.00379 0.00752 0.00988 0.00309 0.00883 0.27144 0.49243 0.10062 0.01253 0.00632 0.00817 0.00993 0.26782 0.48820 0.06720 -0.00792 0.00738 0.00950 0.00705 0.26978 0.48589 0.07578 0.01020 0.01015 0.00666 0.00692 1.10428 0.88494 0.21048 0.21547 0.21829 0.72818 0.49746 0.50812 0.51581 0.50846 0.35536 0.35974 0.35336 0.12304 0.01150 -0.00599 -0.01215 0.00400 0.00874 0.00802 0.00141 0.01097 0.26799 0.48972 0.06977 -0.00271 0.00812 0.00901 0.00678 0.27067 0.48614 0.07876 0.02136 0.00690 0.00727 0.00948 0.26993 0.48654 0.07995 0.00558 0.00947 0.00747 0.00671 1.10424 0.88503 0.22121 0.20661 0.21906 0.73206 0.52166 0.50655 0.52105 0.48625 0.34478 0.20300 0.35726 0.14809 0.02308 -0.00349 0.02567 0.01083 0.00528 0.00821 0.00995 0.01005 0.27107 0.48407 0.05615 -0.00289 0.00983 0.00653 0.00640 0.26907 0.48202 0.02652 -0.00243 0.00516 0.00507 0.01254 0.27086 0.48174 0.05690 0.00611 0.01035 0.00596 0.00644 0.19092 0.42075 0.13510 -0.13819 0.01962 0.02615 0.01072 0.25392 0.57952 0.20785 0.14651 0.00536 0.00567 0.00297 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H -0.532664 0.564819 -0.879205 -0.556430 0.587203 -0.556188 -0.408178 0.447771 0.173778 0.206896 0.213666 0.393423 0.267487 0.141597 -0.402232 0.236298 0.182864 0.165437 -0.555129 0.098556 0.160780 0.134625 -0.609479 0.151320 0.119404 0.134349 -0.546415 0.168832 0.202051 0.161627 0.334943 -0.201802 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 23 27 C C C C C C C C N B C C C C -0.532664 0.832306 -0.879205 -0.382653 0.587203 -0.349293 -0.194513 0.447771 0.728366 -0.060206 0.182367 -0.161167 -0.204407 -0.013904 -0.00000 214.214 -41.842 249.364 8.220 -3.841 131.156 206.047 -16.644 213.351 2.462 -5.396 134.570 -1467.8022 -7.3362 -0.0005 -0.0004 -0.0003 5.6986 7.3982 53.7119 63.8822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1467.8022 53.6718 63.8749 83.6720 117.5993 155.3544 166.4132 174.0419 206.0356 214.7160 239.1858 262.3874 283.5075 309.5547 329.7139 386.6428 397.1894 441.4556 472.6578 538.3598 552.7721 603.3021 631.2322 659.1519 736.1300 749.7336 779.8693 789.2706 827.7597 830.8403 841.3037 847.0462 881.5536 897.5833 909.1170 947.5677 967.6804 987.8850 998.6181 1026.6658 1065.2802 1082.6163 1098.1063 1125.2664 1139.0572 1157.3702 1165.5079 1169.8529 1213.8506 1232.0175 1269.0768 1299.4769 1315.6164 1324.8485 1334.1770 1368.2774 1418.6809 1428.4799 1455.4534 1465.8570 1469.4666 1475.6277 1477.4407 1482.9824 1490.0996 1495.2782 1502.5660 1508.2495 1538.2222 1642.5375 1669.4078 1689.0600 1709.9425 1786.6680 3009.7897 3014.9812 3044.3570 3068.8604 3075.3164 3079.1321 3095.6206 3097.4345 3111.4473 3134.2968 3159.6225 3179.3327 3183.2168 3192.2615 3206.4215 3240.4099 1.0976 1.0234 3.3512 3.0488 2.7230 2.4200 1.1783 1.8734 1.3903 1.6953 1.9421 2.5666 1.9860 3.1219 2.8190 3.4911 2.8001 3.3622 3.3730 2.8812 3.7669 3.7189 3.3102 3.6007 1.2381 4.5656 3.4915 3.3339 1.8778 1.8451 1.6141 2.1955 1.4000 1.2847 1.4421 2.6381 1.9577 1.3466 2.1881 1.4664 1.5526 3.2746 2.7000 2.1678 1.5395 1.4731 1.3475 2.0936 1.4658 2.1973 2.3951 4.2964 1.6338 1.3252 1.2881 4.0485 1.2593 1.2643 1.2101 1.0579 1.0618 1.3910 1.0922 1.0516 1.0511 1.0507 1.3055 1.1971 3.2154 6.5051 3.4525 2.9954 1.6839 1.0904 1.0386 1.0389 1.0382 1.0338 1.0962 1.0956 1.1010 1.1003 1.0989 1.1030 1.1057 1.1045 1.0889 1.0923 1.0952 1.0965 1.3933 0.0017 0.0081 0.0126 0.0222 0.0344 0.0192 0.0334 0.0348 0.0460 0.0655 0.1041 0.0940 0.1763 0.1806 0.3075 0.2603 0.3861 0.4440 0.4920 0.6782 0.7975 0.7771 0.9217 0.3953 1.5120 1.2511 1.2237 0.7581 0.7504 0.6731 0.9281 0.6410 0.6098 0.7022 1.3956 1.0801 0.7743 1.2856 0.9107 1.0381 2.2613 1.9182 1.6173 1.1768 1.1626 1.0785 1.6881 1.2725 1.9650 2.2727 4.2746 1.6662 1.3704 1.3510 4.4657 1.4933 1.5201 1.5103 1.3393 1.3509 1.7846 1.4046 1.3626 1.3751 1.3842 1.7366 1.6044 4.4826 10.3404 5.6690 5.0349 2.9009 2.0507 5.5433 5.5639 5.6694 5.7363 6.1084 6.1199 6.2163 6.2197 6.2681 6.3843 6.5038 6.5780 6.5010 6.5585 6.6343 6.7836 6347.7437 0.4929 0.2847 0.0198 0.8487 2.0911 0.0769 0.2008 0.1158 1.8804 0.3279 1.0327 4.4085 2.9558 2.8728 0.3779 4.7347 7.9349 7.8011 10.1774 5.1462 4.2420 17.9401 21.9713 12.9234 10.1002 3.5734 1.5588 5.6907 4.0177 9.6140 13.6962 46.4415 12.4414 1.8369 32.7214 56.7932 1.6360 59.2308 23.6265 13.8027 36.2778 63.8274 125.0018 23.9933 10.6704 17.9235 28.5529 22.0154 16.3276 6.3006 58.9671 5.2838 46.9227 45.2662 5.9523 0.7323 15.4344 2.7792 0.9935 2.4131 3.8358 8.5438 5.9831 9.3919 7.7650 46.0933 18.1564 46.8630 29.5207 82.9140 122.7685 261.8841 159.5887 34.4354 46.0890 39.9674 23.8385 21.4146 71.3307 42.2745 91.2453 18.2071 18.0792 10.9966 3.5563 14.2742 10.0656 15.7637 7.0976 -0.01 -0.03 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