Gaussian 16 GINC-AGUIA4-BM-0023 12386059 titulo EM64L-G16RevC.01 11-Dec-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 94 94 447 (5D, 7F) def2SVP 117 117 C1[X(C18H16N2O4Pd)] C1[X(C18H16N2O4Pd)] RM06L def2SVP FTS #p opt=(calcfc,ts,noeigentest) freq scrf=(smd,solvent=2-methyl-1-propanol) def2svp gfinput iop(6/7=3) m06l scf=(tight,save) 414.6235999999998 0 1 AuxInfo=1/0/N:4;7;8;9;16;17;18;19;20;21;22;26;27;28;29;32;33;37;3;15;2;13;14;39;1;5;6;10;11;12;23;24;25;30;31;34;35;36;38;40;41/rA:41nPdO0N0C0H0H0C0C0C0H0H0H0O0O0N0C0C0C0C0C0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0C0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0314,-.4708,-.1115;1.4712,-2.4737,.2109;3.0347,-.3593,-.1317;3.7105,-1.6264,.0551;4.3564,-1.8748,-.805;4.3768,-1.6082,.9349;2.7336,-2.7705,.2425;3.7007,.7653,-.287;5.1936,.7632,-.2744;5.5862,.1072,-1.0635;5.5783,1.7762,-.4242;5.5698,.3725,.6813;3.1472,-3.9125,.4139;3.1025,1.8803,-.4502;-.9868,-.7644,-.0512;-2.1447,-.8633,-.0318;-3.5588,-.9734,-.0065;-4.3326,.1345,.3868;-4.1745,-2.1838,-.374;-5.7173,.022,.4078;-5.5605,-2.2761,-.3461;-6.3303,-1.1781,.0428;-6.3233,.8776,.7124;-6.0445,-3.2128,-.6298;-7.4195,-1.2589,.0623;-1.1064,2.6551,-1.9817;-1.712,3.2842,-.8874;-.0207,1.804,-1.7888;-1.2204,3.0742,.3971;-2.569,3.9437,-1.0442;.4461,1.321,-2.6524;.4832,1.5581,-.4979;-.1302,2.2179,.5962;-3.5607,-3.0343,-.6752;1.8204,1.6124,-.4432;-1.4895,2.8308,-2.9902;.3934,1.992,1.9532;1.3354,1.3829,1.9884;-.1168,2.4137,2.9739;-1.6743,3.565,1.2625;-3.84,1.0656,.6728; g16 /temporario/apps/gnu/g16/l1.exe "/temporario/12386059/GAUSSIAN-SCRATCH/Gau-23098.inp" -scrdir="/temporario/12386059/GAUSSIAN-SCRATCH/" chk=ts_atv_CH_benzonitrila_sem_hd_orto.chk mem=16GB nprocshared=8 #p opt=(calcfc,ts,noeigentest) freq scrf=(smd,solvent=2-methyl-1-propa 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=32201,71=2,72=66,74=-53,140=1/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=66/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=3,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=66,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,36=1,38=5,53=66/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=3,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 titulo 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 41 106 16 14 12 1 1 12 12 12 1 1 1 16 16 14 12 12 12 12 12 12 12 1 1 1 12 12 12 12 1 1 12 12 1 1 1 12 1 16 1 1 105.9032000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 0 0 2 0 1 1 0 0 0 1 1 1 0 0 2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 0 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /temporario/apps/gnu/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 3 4 4 4 7 8 8 9 9 9 14 15 16 17 17 18 18 19 19 20 20 21 21 22 26 26 26 27 27 28 28 29 29 32 32 33 37 37 2 3 15 32 7 4 8 5 6 7 13 9 14 10 11 12 35 16 17 18 19 20 41 21 34 22 23 22 24 25 27 28 36 29 30 31 32 33 40 33 35 37 38 39 2.0758 2.0066 2.0403 2.1369 1.2972 1.4481 1.3161 1.1039 1.1038 1.516 1.2266 1.4929 1.2759 1.0987 1.094 1.0989 1.3097 1.1623 1.4186 1.4074 1.4069 1.3894 1.0915 1.3894 1.0912 1.3961 1.0918 1.3961 1.0918 1.0924 1.4 1.393 1.093 1.3913 1.0927 1.0941 1.4074 1.4005 1.0936 1.4173 1.3394 1.472 1.1223 1.2166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 15 1 1 1 4 3 3 3 5 5 6 2 2 4 3 3 9 8 8 8 10 10 11 8 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 27 27 28 26 26 29 26 26 31 27 27 33 1 1 1 28 28 33 29 29 32 33 33 38 1 1 1 1 2 3 3 3 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 37 37 37 3 15 32 32 7 4 8 8 5 6 7 6 7 7 4 13 13 9 14 14 10 11 12 11 12 12 35 18 19 19 20 41 41 21 34 34 22 23 23 22 24 24 21 25 25 28 36 36 29 30 30 31 32 32 33 40 40 28 33 35 33 35 35 32 37 37 38 39 39 81.0037 93.7923 101.626 83.5843 115.5175 114.5795 123.6311 121.7859 111.6788 111.723 112.0633 105.7519 107.6675 107.6308 116.8291 122.9945 120.1763 120.2502 121.6409 118.1088 110.62 110.4417 110.5018 109.1978 106.8609 109.1352 106.2296 119.468 119.8896 120.6424 119.2364 119.7742 120.9891 119.2385 119.776 120.9856 120.2103 119.5957 120.194 120.2214 119.602 120.1767 120.451 119.7765 119.7725 120.2265 119.8266 119.9467 120.0662 119.8848 120.0485 119.5349 120.8533 119.6118 119.9083 121.0756 119.0156 115.0603 114.4193 76.995 118.1504 112.8251 112.4363 120.782 120.1183 119.0997 114.2532 124.8287 120.9178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 3 1 15 14 2 3 1 15 14 1 1 15 16 35 1 1 15 16 35 32 15 16 17 32 32 15 16 17 32 15 32 26 26 2 15 32 26 26 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.2103 176.6798 179.6593 189.7851 181.6096 180.1508 181.0346 180.2788 181.0845 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 15 2 2 32 32 2 2 32 32 3 3 3 15 15 15 1 1 1 1 1 8 8 8 1 1 4 4 3 3 5 5 6 6 3 3 3 14 14 14 3 9 8 8 8 16 16 19 19 16 16 18 18 17 17 41 41 17 17 34 34 18 18 23 23 19 19 24 24 28 28 36 36 27 27 36 36 26 26 30 30 26 26 26 31 31 31 27 27 40 40 1 1 28 28 35 35 29 29 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 2 2 3 3 3 3 17 17 17 17 32 32 32 32 32 32 7 7 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 37 37 37 37 7 7 4 8 4 8 18 19 18 19 28 33 35 28 33 35 4 13 5 6 7 5 6 7 9 14 9 14 2 13 2 13 2 13 10 11 12 10 11 12 35 35 1 28 33 20 41 20 41 21 34 21 34 22 23 22 23 22 24 22 24 21 25 21 25 20 25 20 25 29 30 29 30 31 32 31 32 33 40 33 40 1 33 35 1 33 35 32 37 32 37 29 37 29 37 29 37 38 39 38 39 -0.7218 179.5757 0.7197 -178.6176 -177.6612 3.0015 153.1784 -27.8116 -28.4358 150.5742 106.5812 -111.7644 -2.7793 -73.5697 68.0847 177.0699 0.5644 -179.4379 120.2607 -121.5203 -0.6378 -60.3884 57.8306 178.7131 179.298 -0.6467 0.0069 -179.9377 0.0381 -179.9597 -123.1522 56.8501 123.2584 -56.7394 58.5408 179.5513 -59.5946 -121.5126 -0.5021 120.352 -0.9787 179.0756 2.896 -110.8841 115.9946 179.9001 -0.286 -0.0526 179.7613 -179.9094 0.1327 0.0431 -179.9148 0.0195 179.9657 -179.792 0.1541 -0.0005 -179.9754 179.9568 -0.018 0.0226 179.9746 -179.9232 0.0287 -0.0323 -179.9842 179.9424 -0.0095 0.8008 -179.4511 -179.3839 0.3641 -179.7906 0.1837 0.3944 -179.6313 -0.8842 179.381 179.3682 -0.3666 139.1106 -1.046 -135.0602 -40.9151 178.9282 44.9141 -0.0051 -179.9781 179.7351 -0.2379 -139.4433 40.5299 0.9587 -179.068 135.1402 -44.8866 -173.4737 6.3269 6.5529 -173.6465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 476 A 447 A 777 476 2307.4971148238 41 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05316 0.00104 0.00152 0.00204 0.00271 0.00554 0.00598 0.00734 0.00943 0.01340 0.01432 0.01551 0.01602 0.01715 0.01753 0.01765 0.01941 0.02074 0.02111 0.02259 0.02354 0.02443 0.02460 0.02527 0.02597 0.02629 0.02789 0.02832 0.02865 0.02933 0.03008 0.03459 0.03594 0.04332 0.04671 0.04707 0.04967 0.05038 0.05229 0.05986 0.07607 0.07695 0.07894 0.08469 0.08764 0.09809 0.10266 0.10336 0.10491 0.10833 0.10938 0.10942 0.10974 0.11420 0.11640 0.11792 0.11927 0.11942 0.12236 0.12599 0.13452 0.13715 0.14638 0.14807 0.15373 0.15463 0.16249 0.18602 0.18797 0.18838 0.18867 0.19027 0.20977 0.21636 0.22115 0.22293 0.22307 0.22783 0.24115 0.28529 0.29780 0.31190 0.31325 0.31843 0.32076 0.33093 0.33528 0.34544 0.34763 0.35189 0.35386 0.35703 0.35808 0.35839 0.35877 0.35992 0.36026 0.36136 0.36256 0.36315 0.37635 0.40974 0.42800 0.43142 0.44169 0.46584 0.46758 0.47082 0.47796 0.48592 0.51019 0.52535 0.52949 0.63302 0.82406 0.84388 1.24655 8.762816861e-13 0.00000000e+00 Linear search 1 2 0.00020278 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.91523 3.78564 3.85895 4.06986 2.45334 2.73604 2.49191 2.08633 2.08585 2.86402 2.31715 2.82406 2.40440 2.07614 2.06734 2.07672 2.50987 2.19644 2.68107 2.65949 2.65870 2.62570 2.06263 2.62568 2.06209 2.63833 2.06317 2.63829 2.06317 2.06425 2.64585 2.63218 2.06533 2.62983 2.06510 2.06750 2.65962 2.64555 2.06644 2.67814 2.46864 2.78184 2.12070 2.29887 1.41586 1.63663 1.76566 1.46524 2.01502 1.99968 2.15561 2.12771 1.95019 1.95130 1.95483 1.84566 1.87842 1.87788 2.03909 2.14381 2.10029 2.09153 2.12596 2.06569 1.93234 1.92617 1.92868 1.90621 1.86505 1.90417 1.85887 2.08613 2.09172 2.10534 2.08128 2.09075 2.11114 2.08123 2.09047 2.11148 2.09806 2.08733 2.09779 2.09830 2.08735 2.09753 2.10216 2.09054 2.09049 2.09780 2.09102 2.09436 2.09702 2.09144 2.09472 2.08756 2.10840 2.08722 2.09137 2.11321 2.07859 1.99169 1.97245 1.34064 2.06321 1.99517 1.98008 2.10833 2.09893 2.07591 1.99415 2.17835 2.11068 3.10187 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0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00005 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00007 -0.00001 -0.00009 0.00005 0.00009 -0.00009 -0.00023 -0.00012 -0.00025 0.00007 0.00012 0.00008 0.00013 0.00024 0.00020 0.00023 0.00020 0.00016 0.00019 0.00000 -0.00001 0.00014 0.00013 0.00012 0.00027 0.00026 0.00025 0.00008 0.00006 -0.00006 -0.00008 -0.00008 -0.00007 -0.00009 -0.00008 -0.00009 -0.00007 0.00047 0.00042 0.00046 0.00049 0.00044 0.00048 0.00007 0.00005 -0.00023 -0.00026 -0.00029 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 -0.00000 0.00000 0.00004 0.00004 0.00006 0.00004 0.00006 0.00004 3.91523 3.78563 3.85896 4.06987 2.45334 2.73604 2.49191 2.08633 2.08585 2.86402 2.31715 2.82406 2.40441 2.07614 2.06734 2.07672 2.50983 2.19644 2.68107 2.65949 2.65870 2.62570 2.06263 2.62568 2.06209 2.63833 2.06317 2.63829 2.06317 2.06425 2.64585 2.63218 2.06533 2.62983 2.06510 2.06750 2.65962 2.64555 2.06644 2.67814 2.46864 2.78184 2.12070 2.29887 1.41586 1.63664 1.76566 1.46524 2.01502 1.99968 2.15561 2.12771 1.95019 1.95130 1.95484 1.84565 1.87844 1.87787 2.03909 2.14381 2.10029 2.09154 2.12596 2.06568 1.93231 1.92617 1.92871 1.90619 1.86505 1.90418 1.85888 2.08614 2.09171 2.10534 2.08128 2.09075 2.11114 2.08123 2.09047 2.11148 2.09806 2.08733 2.09779 2.09830 2.08735 2.09753 2.10216 2.09054 2.09049 2.09780 2.09102 2.09436 2.09702 2.09144 2.09472 2.08756 2.10840 2.08722 2.09137 2.11321 2.07859 1.99170 1.97240 1.34065 2.06321 1.99518 1.98010 2.10833 2.09892 2.07591 1.99416 2.17835 2.11068 3.10187 3.23089 3.09225 3.13775 3.31671 3.17180 3.14711 3.16467 3.14633 3.14916 -0.01885 3.13095 0.02007 -3.10116 -3.09123 0.07072 2.61824 -0.53495 -0.55380 2.57619 1.88173 -1.97828 -0.05569 -1.26538 1.15779 3.08039 0.01350 -3.12804 2.09034 -2.12802 -0.01881 -1.07126 0.99357 3.10278 3.12029 -0.01968 0.00051 -3.13946 0.00322 -3.13842 -2.14698 0.99457 2.15443 -0.98721 1.01034 3.12293 -1.05255 -2.13281 -0.02023 2.08747 -0.02719 3.11600 0.06440 -1.90437 2.01223 3.14084 -0.00475 -0.00134 3.13626 -3.14121 0.00109 0.00097 -3.13992 0.00061 3.14059 -3.13694 0.00304 0.00013 -3.14119 3.14101 -0.00031 0.00048 3.14093 -3.13949 0.00095 -0.00086 -3.14130 3.14046 0.00002 0.01333 -3.13156 -3.13115 0.00714 -3.13735 0.00504 0.00714 -3.13366 -0.01641 3.13208 3.12849 -0.00621 2.36395 -0.01960 -2.42050 -0.77685 3.12278 0.72189 0.00136 -3.13339 3.13619 0.00144 -2.37501 0.75983 0.01644 -3.13190 2.42341 -0.72494 -3.03541 0.10393 0.11290 -3.03095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000818 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.539343e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 3 4 4 4 7 8 8 9 9 9 14 15 16 17 17 18 18 19 19 20 20 21 21 22 26 26 26 27 27 28 28 29 29 32 32 33 37 37 2 3 15 32 7 4 8 5 6 7 13 9 14 10 11 12 35 16 17 18 19 20 41 21 34 22 23 22 24 25 27 28 36 29 30 31 32 33 40 33 35 37 38 39 2.0718 2.0033 2.0421 2.1537 1.2982 1.4478 1.3187 1.104 1.1038 1.5156 1.2262 1.4944 1.2724 1.0986 1.094 1.099 1.3282 1.1623 1.4188 1.4073 1.4069 1.3895 1.0915 1.3895 1.0912 1.3961 1.0918 1.3961 1.0918 1.0924 1.4001 1.3929 1.0929 1.3916 1.0928 1.0941 1.4074 1.4 1.0935 1.4172 1.3063 1.4721 1.1222 1.2165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 15 1 1 1 4 3 3 3 5 5 6 2 2 4 3 3 9 8 8 8 10 10 11 8 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 27 27 28 26 26 29 26 26 31 27 27 33 1 1 1 28 28 33 29 29 32 33 33 38 1 1 1 1 2 3 3 3 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 37 37 37 3 15 32 32 7 4 8 8 5 6 7 6 7 7 4 13 13 9 14 14 10 11 12 11 12 12 35 18 19 19 20 41 41 21 34 34 22 23 23 22 24 24 21 25 25 28 36 36 29 30 30 31 32 32 33 40 40 28 33 35 33 35 35 32 37 37 38 39 39 81.1229 93.7722 101.1647 83.952 115.4522 114.5731 123.5076 121.9086 111.7375 111.8015 112.0038 105.7482 107.6257 107.5947 116.8313 122.831 120.3377 119.836 121.8087 118.3552 110.715 110.3614 110.5051 109.2176 106.8593 109.1007 106.5052 119.5264 119.8467 120.6269 119.2486 119.7914 120.9596 119.2457 119.7753 120.979 120.2102 119.5954 120.1944 120.2238 119.5966 120.1797 120.4448 119.7791 119.776 120.1951 119.8066 119.9981 120.1504 119.8307 120.0186 119.6086 120.8024 119.5889 119.8265 121.078 119.0944 114.1152 113.0132 76.8129 118.2131 114.3149 113.4504 120.7984 120.2596 118.9409 114.2566 124.8101 120.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 3 1 15 14 2 3 1 15 1 1 15 16 35 1 1 15 16 32 15 16 17 32 32 15 16 17 15 32 26 26 2 15 32 26 26 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.1166 177.1711 179.779 190.0342 181.7321 180.3137 181.3184 180.2722 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 15 2 2 32 32 2 2 32 32 3 3 3 15 15 15 1 1 1 1 1 8 8 8 1 1 4 4 3 3 5 5 6 6 3 3 3 14 14 14 3 9 8 8 8 16 16 19 19 16 16 18 18 17 17 41 41 17 17 34 34 18 18 23 23 19 19 24 24 28 28 36 36 27 27 36 36 26 26 30 30 26 26 26 31 31 31 27 27 40 40 1 1 28 28 35 35 29 29 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 2 2 3 3 3 3 17 17 17 17 32 32 32 32 32 32 7 7 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 37 37 37 7 7 4 8 4 8 18 19 18 19 28 33 35 28 33 35 4 13 5 6 7 5 6 7 9 14 9 14 2 13 2 13 2 13 10 11 12 10 11 12 35 35 1 28 33 20 41 20 41 21 34 21 34 22 23 22 23 22 24 22 24 21 25 21 25 20 25 20 25 29 30 29 30 31 32 31 32 33 40 33 40 1 33 35 1 33 35 32 37 32 37 29 37 29 37 29 37 38 39 38 -1.0829 179.3847 1.1556 -177.6701 -177.1078 4.0666 150.0106 -30.6573 -31.7352 147.5968 107.8012 -113.3586 -3.2041 -72.5125 66.3277 176.4822 0.7737 -179.223 119.7596 -121.9344 -1.0847 -61.3939 56.9121 177.7618 178.7746 -1.1314 0.0327 -179.8733 0.189 -179.8142 -123.0078 56.9889 123.4447 -56.5585 57.8617 178.9067 -60.3331 -122.2291 -1.1841 119.5761 -1.5617 178.5309 3.7029 -109.0975 115.3086 179.9565 -0.272 -0.0765 179.695 -179.9776 0.0626 0.0555 -179.9043 0.0346 179.9426 -179.7342 0.1738 0.0075 -179.9769 179.9667 -0.0176 0.0278 179.962 -179.8797 0.0546 -0.0492 -179.9835 179.9351 0.0008 0.7638 -179.4258 -179.4015 0.4089 -179.756 0.2894 0.4096 -179.545 -0.9411 179.4542 179.2488 -0.3558 135.4472 -1.1239 -138.6827 -44.5074 178.9216 41.3628 0.0786 -179.5294 179.6912 0.0831 -136.0803 43.5329 0.9422 -179.4447 138.8489 -41.538 -173.9192 5.9525 6.4655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion 2-Methyl-1-Propanol 16.777000 1.947420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.6235999999998 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AuxInfo=1/0/N:4;7;8;9;16;17;18;19;20;21;22;26;27;28;29;32;33;37;3;15;2;13;14;39;1;5;6;10;11;12;23;24;25;30;31;34;35;36;38;40;41/rA:41nPdO0N0C0H0H0C0C0C0H0H0H0O0O0N0C0C0C0C0C0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0C0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.039,.4624,-.1164;-1.4683,2.4621,.2146;-3.0394,.3548,-.1263;-3.7115,1.6239,.0583;-4.3546,1.8751,-.8032;-4.3795,1.6099,.9369;-2.7306,2.7638,.2467;-3.707,-.7739,-.2643;-5.2011,-.7627,-.2325;-5.6014,-.1022,-1.0139;-5.5926,-1.7735,-.3799;-5.5627,-.3738,.7297;-3.1365,3.9079,.4195;-3.1144,-1.8884,-.424;.9822,.7479,-.0603;2.1399,.8477,-.0342;3.5537,.9618,.0005;4.3261,-.1236,.4542;4.1703,2.1555,-.417;5.7103,-.006,.4849;5.5558,2.2534,-.3783;6.3241,1.1774,.0702;6.315,-.8441,.8367;6.0403,3.1772,-.7006;7.4128,1.2625,.0978;1.1333,-2.597,-2.0063;1.7675,-3.1988,-.9127;.0061,-1.8021,-1.8121;1.2653,-3.0186,.3726;2.657,-3.8136,-1.0709;-.4843,-1.3398,-2.674;-.5093,-1.5857,-.5205;.1348,-2.2174,.5724;3.5578,2.9889,-.7648;-1.8131,-1.6237,-.4483;1.5268,-2.7503,-3.0144;-.3984,-2.0119,1.9291;-1.3652,-1.4431,1.9633;.1298,-2.4093,2.9504;1.7433,-3.4887,1.2365;3.8333,-1.0415,.7796; 0.2946447 0.1277413 0.1011989 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 472 471 471 472 472 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 472 471 471 472 472 MxSgAt= 41 MxSgA2= 41. 1 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 16.7770, EpsInf= 1.9474) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 46. 12604 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 3.32D-14 1.00D-09 XBig12= 1.68D-01 1.30D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.32D-14 1.00D-09 XBig12= 9.44D-02 6.90D-02. 120 vectors produced by pass 2 Test12= 3.32D-14 1.00D-09 XBig12= 7.61D-04 3.56D-03. 120 vectors produced by pass 3 Test12= 3.32D-14 1.00D-09 XBig12= 8.71D-06 4.56D-04. 120 vectors produced by pass 4 Test12= 3.32D-14 1.00D-09 XBig12= 2.93D-08 1.22D-05. 108 vectors produced by pass 5 Test12= 3.32D-14 1.00D-09 XBig12= 4.18D-11 4.26D-07. 29 vectors produced by pass 6 Test12= 3.32D-14 1.00D-09 XBig12= 4.51D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 737 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 678.381 -97.556 547.363 -8.936 -12.023 375.462 3.23994696e+00 -2.29109714e+00 -2.10002557e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 46 8 7 6 1 1 6 6 6 1 1 1 8 8 7 6 6 6 6 6 6 6 1 1 1 6 6 6 6 1 1 6 6 1 1 1 6 1 8 1 1 -0.000001605 -0.000003591 -0.000000880 0.000000666 -0.000000749 -0.000002860 0.000000623 0.000001683 -0.000001159 -0.000000104 0.000000359 -0.000002223 0.000001185 0.000000102 -0.000002461 0.000000342 -0.000000677 -0.000002612 -0.000000727 0.000000795 -0.000003017 -0.000000691 0.000001393 -0.000002042 0.000000582 0.000000063 -0.000001757 -0.000001359 -0.000000631 -0.000001833 -0.000000017 -0.000000119 -0.000000502 -0.000000309 -0.000001056 -0.000001041 0.000000449 -0.000001407 -0.000003671 -0.007929168 -0.001444726 0.000447045 0.000006207 0.000004093 -0.000002008 -0.000004558 0.000001907 0.000002076 0.000008515 -0.000003059 -0.000004943 0.000004589 0.000007106 0.000002644 -0.000007684 -0.000000918 -0.000001825 -0.000000429 0.000000749 0.000000629 0.000002325 -0.000000052 -0.000001425 -0.000002164 -0.000002096 -0.000001403 0.000000159 -0.000002261 0.000000314 -0.000002818 -0.000001922 -0.000002399 -0.000000485 -0.000000890 -0.000000967 -0.000001052 0.000000699 0.000001453 -0.000000663 -0.000000422 0.000002153 -0.000001063 0.000002197 0.000001546 0.000000060 0.000000075 -0.000000039 0.000000359 0.000000856 0.000001939 -0.000000007 0.000001312 -0.000000389 -0.000000921 0.000000702 -0.000002888 0.000001020 -0.000001173 0.000002950 0.000000139 0.000001288 -0.000001712 0.007929750 0.001450096 -0.000419722 -0.000000124 0.000002039 0.000000957 0.000001528 -0.000002067 -0.000002052 -0.000000677 -0.000000964 -0.000000511 -0.000000826 -0.000001976 0.000003325 0.000000235 -0.000000590 0.000001636 -0.000001282 -0.000006169 -0.000000327 0.007929750 0.001029323 (Enter /temporario/apps/gnu/g16/l716.exe) Closed 1 1 1 -1233.04363755179 -1233.04363860639 -0.000001054604 -1233.04363860774 -0.000000001352 -1233.04363860801 -0.000000000264 -1233.04363860934 -0.000000001339 -1233.04363860928 0.000000000068 -1233.04363860931 -0.000000000029 -1233.04363861 7 1.142887073322e+03 -7.466283751215e+03 2.780324867124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147020802 LenY= 2146793750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /temporario/apps/gnu/g16/l716.exe) alpha 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 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2.288409 2.300810 2.304371 2.312880 2.319806 2.322103 2.327983 2.340344 2.346680 2.356346 2.359720 2.364535 2.367811 2.370494 2.398857 2.411635 2.420037 2.446122 2.463112 2.471097 2.472734 2.478159 2.503161 2.509746 2.532014 2.542059 2.578032 2.589658 2.602228 2.620914 2.624652 2.628430 2.635285 2.646494 2.655054 2.661250 2.679913 2.692480 2.703442 2.711297 2.719472 2.721162 2.728370 2.731107 2.734364 2.763446 2.787499 2.791470 2.815231 2.844330 2.857389 2.864951 2.874659 2.889412 2.903183 2.907364 2.930340 2.964488 2.973006 2.986708 3.008788 3.011694 3.021184 3.027918 3.036296 3.054121 3.077645 3.102154 3.128933 3.134702 3.149205 3.209664 3.234166 3.241463 3.361331 3.372865 3.402094 3.417376 3.462195 3.509497 3.594118 3.643288 3.654953 3.681857 3.702292 3.786026 51.539593 28.774895 28.770618 28.772237 28.775685 21.780676 21.779573 15.756810 15.759969 15.757333 15.739506 15.760062 15.756853 15.760595 15.761010 15.764465 15.765565 15.760947 15.760954 15.763451 15.768074 15.752742 15.753921 15.753193 15.755019 2.006884 2.765182 2.767345 2.762611 2.747566 2.798399 2.944845 3.097258 2.417673 2.286028 1.692326 1.648885 1.782035 1.775736 1.755077 1.729959 1.734739 1.715887 1.722188 1.731478 1.541977 1.530254 1.578428 1.428400 1.962492 1.728222 1.783940 1.562526 1.420492 1.617238 1.411786 1.397447 1.290411 1.795927 1.618042 1.597565 1.336252 1.317209 1.310684 1.272827 1.640421 1.450090 2.319417 1.372374 1.492054 1.531031 1.467379 1.403254 1.349943 1.410117 1.545376 1.454072 1.610999 1.582765 1.505689 1.622144 2.044981 2.249202 1.984578 2.611835 1.250628 1.661341 1.549490 1.552717 2.197597 2.339435 2.432369 2.912627 2.672567 2.538673 2.702684 1.763271 1.731303 1.516609 1.694755 1.861875 1.933481 1.688646 1.946796 1.655012 0.856245 0.726850 0.917603 0.720496 0.868591 0.852880 1.189326 1.148298 1.015685 1.304236 0.958068 1.410940 1.067210 1.060213 1.122248 1.116852 1.257905 1.307912 1.636062 1.174446 1.341825 1.614322 1.748277 1.264878 1.665545 2.144110 1.709804 1.729821 1.370730 1.589403 1.796019 1.423406 1.545423 1.585409 1.669061 1.619533 1.467692 1.679321 1.686683 1.691202 1.605076 1.753825 1.904648 1.569011 1.591251 1.905081 1.650849 1.595281 2.053142 1.608131 1.659187 1.820004 1.860040 1.820483 1.856808 1.786474 1.736323 1.647660 1.753131 1.780631 1.813144 2.045183 1.843514 2.091264 1.963974 1.919233 2.228711 1.922090 2.003393 2.069189 2.073355 2.078654 2.053198 2.203701 2.470094 2.147082 2.864484 2.228692 2.199898 2.141089 2.241358 2.318639 2.310499 2.376552 2.662179 2.452003 2.341643 2.368352 2.331850 2.403830 2.565719 2.259135 2.388805 2.315392 2.221735 2.369758 2.438871 2.363408 2.237466 2.300294 2.404459 2.415968 2.418007 2.388368 2.170626 2.356279 2.613287 2.492193 2.568078 2.444001 2.544651 2.310597 2.567533 2.515560 2.716658 2.499176 2.582995 2.629665 2.813325 2.473288 2.764822 2.780673 2.712039 2.825737 2.531577 2.523820 2.622217 2.737743 2.871382 2.616670 2.873452 2.896631 2.809563 3.295046 3.037235 2.796176 3.322784 2.676852 2.622182 2.671799 2.663514 2.896764 2.507069 2.843444 2.776892 2.960877 2.516381 2.782369 2.945962 2.249888 2.712195 2.614253 2.672259 2.523651 2.596809 2.496269 2.470188 2.521425 2.327611 2.469098 2.525897 2.492966 2.718089 2.572070 2.585051 2.667362 2.741605 2.806049 3.021514 2.924117 2.705680 2.748863 3.228051 2.840788 3.299509 2.351539 3.559358 3.095989 3.095343 2.838143 2.774677 3.015563 2.809697 3.143922 2.934290 2.704930 2.802356 2.887876 3.037261 2.782297 3.025181 2.990367 3.249710 3.159553 3.046312 3.083883 3.437100 2.971767 3.061422 2.944827 2.817125 3.006496 3.147001 2.972043 2.947534 2.814340 3.019779 3.047576 3.013355 2.991320 2.830036 3.239089 3.290219 3.115310 3.007013 3.045523 3.288202 3.049506 3.149017 3.088266 3.105605 3.213780 3.678714 3.039659 3.321100 3.472927 3.088827 3.099314 3.009849 3.166445 3.011330 2.995860 3.376982 3.189624 3.470026 3.177358 3.451186 3.336188 3.158624 3.733279 3.287188 3.434056 3.527484 3.679719 3.572997 4.051145 3.650183 3.476076 3.720589 3.758343 3.778192 3.888177 3.641459 3.710656 3.560065 3.802500 3.970779 3.634395 3.534882 3.771708 4.445683 3.933731 4.018578 4.950982 3.677955 3.617979 4.586149 5.308191 5.240546 4.778224 4.106769 5.136588 4.143149 4.072696 3.963299 4.265454 4.023549 4.705727 4.106131 4.177740 3.706053 4.248372 4.340649 4.320517 4.214797 4.462287 4.139096 4.483818 4.563404 3.935585 4.289831 4.227098 4.314419 4.416928 4.257328 4.391908 4.528149 4.388424 4.570082 4.502279 4.464967 4.635608 4.568502 4.553334 4.510920 4.605083 4.740616 4.691378 4.681609 4.679345 4.601688 4.766309 4.881662 4.785570 4.602223 4.642885 4.839330 4.626780 4.806746 4.827494 4.837157 4.932949 5.011130 4.727687 4.851388 5.004666 4.790674 5.245718 5.023372 4.855258 5.109621 5.174627 5.451604 5.182008 6.068389 5.344547 5.423322 6.008724 5.715615 6.092989 5.925756 5.649454 11.595315 1.142887073322D+03 PT62863.800S 2023-12-11T18:06:32.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 13 14 15 16 17 18 19 20 21 22 26 27 28 29 32 33 37 39 Pd O N C C C C O O N C C C C C C C C C C C C C C O 0.488053 -0.492355 -0.522508 0.255950 0.337387 0.278896 0.201160 -0.433258 -0.057133 -0.017533 0.105860 -0.225285 0.093449 0.103837 0.032643 0.032748 0.055928 0.041568 0.038299 0.070989 0.028761 -0.313463 -0.064052 0.293500 -0.333441 -0.00000 -18.97506 -18.97292 -18.96413 -18.93369 -14.22769 -14.20238 -10.16501 -10.16278 -10.14763 -10.14284 -10.11497 -10.09408 -10.09095 -10.09058 -10.08308 -10.08036 -10.08010 -10.07995 -10.07969 -10.07902 -10.07869 -10.07865 -10.07210 -10.06555 -3.41447 -2.12005 -2.11276 -2.07574 -1.01647 -1.01301 -1.00556 -0.92944 -0.89782 -0.87617 -0.83786 -0.82580 -0.74699 -0.73183 -0.72486 -0.71715 -0.70344 -0.67333 -0.62010 -0.61359 -0.58487 -0.57910 -0.53181 -0.52712 -0.52060 -0.49891 -0.49615 -0.47445 -0.46967 -0.45720 -0.44725 -0.44538 -0.44345 -0.44138 -0.42410 -0.41407 -0.40931 -0.40392 -0.40120 -0.40028 -0.39717 -0.39515 -0.38950 -0.38859 -0.37895 -0.36396 -0.36114 -0.35384 -0.35048 -0.34289 -0.33884 -0.33849 -0.33404 -0.32468 -0.32240 -0.32203 -0.29598 -0.27722 -0.26803 -0.25846 -0.25607 -0.25536 -0.25239 -0.24868 -0.23429 -0.22827 -0.22019 -0.21623 -0.21018 -0.20727 -0.12303 -0.09322 -0.08548 -0.05053 -0.04860 -0.02327 -0.01244 0.00385 0.00674 0.02704 0.04102 0.05053 0.05092 0.07001 0.07712 0.08863 0.09524 0.09974 0.11104 0.12179 0.12269 0.12460 0.12605 0.13109 0.14478 0.15205 0.15717 0.16379 0.16423 0.16738 0.17779 0.18527 0.20070 0.20777 0.21063 0.22077 0.23719 0.24227 0.25013 0.25672 0.25995 0.26462 0.27525 0.27919 0.28486 0.29531 0.30209 0.30934 0.32160 0.33179 0.33518 0.35188 0.36248 0.37342 0.37947 0.38567 0.39419 0.40134 0.40601 0.41364 0.41739 0.42298 0.43270 0.44260 0.44558 0.45074 0.45488 0.45768 0.46233 0.46507 0.47079 0.47916 0.48182 0.49714 0.50079 0.50611 0.50996 0.51398 0.52141 0.52883 0.53172 0.54135 0.55302 0.55753 0.55948 0.56341 0.57379 0.57627 0.58002 0.58812 0.59906 0.60185 0.60288 0.60504 0.61189 0.61472 0.62052 0.62204 0.62667 0.63187 0.63390 0.64238 0.65049 0.65386 0.65680 0.66249 0.66599 0.66831 0.67694 0.68294 0.68579 0.68923 0.69011 0.69730 0.70543 0.70873 0.72178 0.72632 0.73389 0.73459 0.74136 0.75116 0.75295 0.76937 0.77694 0.78219 0.78816 0.79381 0.80847 0.81599 0.83838 0.84302 0.85143 0.86743 0.88446 0.90021 0.91608 0.92857 0.94078 0.94696 0.96279 0.97100 0.99396 1.01757 1.02759 1.04220 1.05334 1.05718 1.06903 1.07141 1.07560 1.08396 1.08970 1.11670 1.12678 1.14015 1.14448 1.15090 1.16677 1.17467 1.17611 1.18052 1.19677 1.19797 1.21096 1.21617 1.22820 1.23502 1.24214 1.24526 1.24889 1.25169 1.26420 1.27091 1.28101 1.28929 1.31034 1.34007 1.35526 1.36700 1.39560 1.41808 1.45120 1.46814 1.50683 1.51130 1.51475 1.53088 1.53313 1.54685 1.56113 1.57038 1.57174 1.58465 1.59063 1.60015 1.61614 1.62561 1.63595 1.63843 1.64787 1.65186 1.66387 1.67430 1.68194 1.68398 1.69952 1.71953 1.72651 1.72908 1.73094 1.73635 1.73875 1.74615 1.74758 1.75382 1.76021 1.76463 1.77036 1.77182 1.77359 1.79472 1.80230 1.81070 1.81508 1.82039 1.84597 1.86008 1.86718 1.88359 1.89429 1.90482 1.91207 1.92536 1.93628 1.94582 1.95064 1.96407 1.96565 1.97286 1.98162 1.98209 1.99241 1.99854 2.01794 2.04009 2.04811 2.06291 2.08677 2.09581 2.09879 2.10857 2.13233 2.13289 2.14116 2.14834 2.15713 2.17371 2.18983 2.20171 2.22153 2.24221 2.24441 2.26278 2.27126 2.27778 2.28841 2.30081 2.30437 2.31288 2.31981 2.32210 2.32798 2.34034 2.34668 2.35635 2.35972 2.36453 2.36781 2.37049 2.39886 2.41163 2.42004 2.44612 2.46311 2.47110 2.47273 2.47816 2.50316 2.50975 2.53201 2.54206 2.57803 2.58966 2.60223 2.62091 2.62465 2.62843 2.63529 2.64649 2.65505 2.66125 2.67991 2.69248 2.70344 2.71130 2.71947 2.72116 2.72837 2.73111 2.73436 2.76345 2.78750 2.79147 2.81523 2.84433 2.85739 2.86495 2.87466 2.88941 2.90318 2.90736 2.93034 2.96449 2.97301 2.98671 3.00879 3.01169 3.02118 3.02792 3.03630 3.05412 3.07764 3.10215 3.12893 3.13470 3.14921 3.20966 3.23417 3.24146 3.36133 3.37286 3.40209 3.41738 3.46220 3.50950 3.59412 3.64329 3.65495 3.68186 3.70229 3.78603 51.53959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Pd O N C H H C C C H H H O O N C C C C C C C H H H C C C C H H C C H H H C H O H H 0.485452 -0.490754 -0.525064 0.069401 0.094211 0.093348 0.338438 0.279151 -0.092509 0.100706 0.086047 0.103275 -0.430597 -0.413495 -0.018328 0.106283 -0.225575 0.015859 0.024421 -0.046030 -0.047169 -0.024667 0.078758 0.079786 0.080719 -0.033134 -0.036607 -0.006071 -0.027360 0.076679 0.081642 -0.296478 -0.063726 0.079530 0.335353 0.073867 0.248555 0.045452 -0.333124 0.056145 0.077608 -0.00000 3.31782379e+00 -2.22105988e+00 -2.08448561e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4331 -5.6454 -5.2982 11.4481 -95.8153 -189.0287 -163.1473 19.6278 -0.6661 2.8023 53.5152 -39.6982 -13.8169 19.6278 -0.6661 2.8023 63.1081 -89.1071 -58.0582 137.7010 0.5730 -2.0608 -46.9104 31.5734 -49.5326 10.1560 -6951.8304 -4084.6795 -1089.3263 347.4456 82.1504 363.3073 -62.4413 -19.2192 128.3797 -2222.5377 -1744.6061 -809.0015 -124.8226 -16.3325 -46.7424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1233.0436386 2.571E-9 1.788E-6 39.8534318,-29.5757016,-10.2777302,14.4339919,0.4920294,-2.1114753 C01 [X(C18H16N2O4Pd1)] -3.3134071 2.2310183 -2.080873 0.000000953 0.000000091 0.000000229 0.000000716 0.000000385 -0.000001817 0.000000123 0.000001527 0.000003992 0.000000635 0.000001210 -0.000000516 0.000001447 0.000002019 0.000000303 0.000000090 0.000000709 0.000000590 0.000000580 0.000000590 -0.000001147 0.000000006 0.000000615 0.000001247 -0.000000527 0.000001628 0.000003243 0.000000351 0.000003576 0.000002569 -0.000000352 0.000002118 0.000004264 -0.000000505 0.000000788 0.000002529 0.000001269 0.000000615 -0.000001837 -0.000002452 0.000001047 0.000001768 0.000000276 -0.000000760 -0.000001521 -0.000000427 0.000000085 -0.000001659 0.000000621 -0.000001128 -0.000002204 -0.000000574 -0.000001616 -0.000002235 0.000001139 -0.000001046 -0.000003678 -0.000000074 -0.000002029 -0.000002735 0.000001055 -0.000001392 -0.000004266 0.000000268 -0.000002150 -0.000003744 -0.000000614 -0.000002664 -0.000002140 0.000001378 -0.000001312 -0.000005350 0.000000380 -0.000002390 -0.000004288 0.000000037 0.000001105 0.000001350 -0.000000624 0.000000320 0.000001777 -0.000000283 0.000001311 0.000001459 -0.000000971 -0.000000756 0.000002095 -0.000000657 -0.000000042 0.000001907 0.000000893 0.000002459 0.000001114 0.000002356 0.000002975 0.000001343 -0.000000611 -0.000000907 0.000001846 0.000001534 -0.000000342 -0.000004018 -0.000000954 0.000000723 0.000001677 0.000000483 0.000001880 0.000001546 -0.000001610 -0.000002056 0.000001998 -0.000000803 -0.000000818 0.000001295 -0.000002128 -0.000002322 0.000001828 -0.000001661 -0.000001651 0.000001975 -0.000000764 -0.000002394 -0.000000790 414.6235999999998 AuxInfo=1/0/N:4;7;8;9;16;17;18;19;20;21;22;26;27;28;29;32;33;37;3;15;2;13;14;39;1;5;6;10;11;12;23;24;25;30;31;34;35;36;38;40;41/rA:41nPdO0N0C0H0H0C0C0C0H0H0H0O0O0N0C0C0C0C0C0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0C0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0402,-.46,-.1208;1.4651,-2.4611,.2076;3.0408,-.357,-.1313;3.7101,-1.6278,.0517;4.3523,-1.8795,-.8103;4.3784,-1.6164,.9301;2.7267,-2.7657,.239;3.711,.7703,-.2681;5.205,.7557,-.2368;5.6036,.0952,-1.0191;5.5987,1.7658,-.3832;5.5661,.3648,.7248;3.13,-3.9109,.4103;3.1208,1.8864,-.4264;-.9817,-.741,-.0645;-2.1396,-.8383,-.0381;-3.5536,-.9492,-.0032;-4.3234,.1374,.4521;-4.1731,-2.141,-.4219;-5.7078,.0229,.483;-5.5587,-2.2358,-.3829;-6.3245,-1.1586,.0671;-6.3105,.8621,.836;-6.0454,-3.1581,-.7061;-7.4133,-1.2412,.095;-1.1258,2.6065,-2.0065;-1.7583,3.2084,-.912;-.0003,1.8088,-1.8136;-1.256,3.0256,.3729;-2.6464,3.8255,-1.0692;.4887,1.3463,-2.6762;.515,1.5896,-.5224;-.1273,2.2215,.5715;-3.5626,-2.9754,-.7708;1.8189,1.6247,-.4506;-1.5192,2.7618,-3.0143;.4058,2.0133,1.9277;1.3713,1.4423,1.9609;-.1212,2.4106,2.9496;-1.7327,3.4957,1.2375;-3.8284,1.0538,.7784; Gaussian 16 GINC-AGUIA4-BM-0023 12386059 titulo EM64L-G16RevC.01 117 C1[X(C18H16N2O4Pd)] RM06L def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.6235999999998 AuxInfo=1/0/N:4;7;8;9;16;17;18;19;20;21;22;26;27;28;29;32;33;37;3;15;2;13;14;39;1;5;6;10;11;12;23;24;25;30;31;34;35;36;38;40;41/rA:41nPdO0N0C0H0H0C0C0C0H0H0H0O0O0N0C0C0C0C0C0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0C0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0402,-.46,-.1208;1.4651,-2.4611,.2076;3.0408,-.357,-.1313;3.7101,-1.6278,.0517;4.3523,-1.8795,-.8103;4.3784,-1.6164,.9301;2.7267,-2.7657,.239;3.711,.7703,-.2681;5.205,.7557,-.2368;5.6036,.0952,-1.0191;5.5987,1.7658,-.3832;5.5661,.3648,.7248;3.13,-3.9109,.4103;3.1208,1.8864,-.4264;-.9817,-.741,-.0645;-2.1396,-.8383,-.0381;-3.5536,-.9492,-.0032;-4.3234,.1374,.4521;-4.1731,-2.141,-.4219;-5.7078,.0229,.483;-5.5587,-2.2358,-.3829;-6.3245,-1.1586,.0671;-6.3105,.8621,.836;-6.0454,-3.1581,-.7061;-7.4133,-1.2412,.095;-1.1258,2.6065,-2.0065;-1.7583,3.2084,-.912;-.0003,1.8088,-1.8136;-1.256,3.0256,.3729;-2.6464,3.8255,-1.0692;.4887,1.3463,-2.6762;.515,1.5896,-.5224;-.1273,2.2215,.5715;-3.5626,-2.9754,-.7708;1.8189,1.6247,-.4506;-1.5192,2.7618,-3.0143;.4058,2.0133,1.9277;1.3713,1.4423,1.9609;-.1212,2.4106,2.9496;-1.7327,3.4957,1.2375;-3.8284,1.0538,.7784; titulo Redundant internal coordinates found in file. (old form). 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 41 106 16 14 12 1 1 12 12 12 1 1 1 16 16 14 12 12 12 12 12 12 12 1 1 1 12 12 12 12 1 1 12 12 1 1 1 12 1 16 1 1 105.9032000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 0 0 2 0 1 1 0 0 0 1 1 1 0 0 2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 0 0 1 1 1 0 1 0 1 1 237.3600000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /temporario/apps/gnu/g16/l101.exe) Structure from the checkpoint file: "ts_atv_CH_benzonitrila_sem_hd_orto.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 3 4 4 4 7 8 8 9 9 9 14 15 16 17 17 18 18 19 19 20 20 21 21 22 26 26 26 27 27 28 28 29 29 32 32 33 37 37 2 3 15 32 7 4 8 5 6 7 13 9 14 10 11 12 35 16 17 18 19 20 41 21 34 22 23 22 24 25 27 28 36 29 30 31 32 33 40 33 35 37 38 39 2.0718 2.0033 2.0421 2.1537 1.2982 1.4478 1.3187 1.104 1.1038 1.5156 1.2262 1.4944 1.2724 1.0986 1.094 1.099 1.3282 1.1623 1.4188 1.4073 1.4069 1.3895 1.0915 1.3895 1.0912 1.3961 1.0918 1.3961 1.0918 1.0924 1.4001 1.3929 1.0929 1.3916 1.0928 1.0941 1.4074 1.4 1.0935 1.4172 1.3063 1.4721 1.1222 1.2165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 15 1 1 1 4 3 3 3 5 5 6 2 2 4 3 3 9 8 8 8 10 10 11 8 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 27 27 28 26 26 29 26 26 31 27 27 33 1 1 1 28 28 33 29 29 32 33 33 38 1 1 1 1 2 3 3 3 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 37 37 37 3 15 32 32 7 4 8 8 5 6 7 6 7 7 4 13 13 9 14 14 10 11 12 11 12 12 35 18 19 19 20 41 41 21 34 34 22 23 23 22 24 24 21 25 25 28 36 36 29 30 30 31 32 32 33 40 40 28 33 35 33 35 35 32 37 37 38 39 39 81.1229 93.7722 101.1647 83.952 115.4522 114.5731 123.5076 121.9086 111.7375 111.8015 112.0038 105.7482 107.6257 107.5947 116.8313 122.831 120.3377 119.836 121.8087 118.3552 110.715 110.3614 110.5051 109.2176 106.8593 109.1007 106.5052 119.5264 119.8467 120.6269 119.2486 119.7914 120.9596 119.2457 119.7753 120.979 120.2102 119.5954 120.1944 120.2238 119.5966 120.1797 120.4448 119.7791 119.776 120.1951 119.8066 119.9981 120.1504 119.8307 120.0186 119.6086 120.8024 119.5889 119.8265 121.078 119.0944 114.1152 113.0132 76.8129 118.2131 114.3149 113.4504 120.7984 120.2596 118.9409 114.2566 124.8101 120.9331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 3 1 15 14 2 3 1 15 14 1 1 15 16 35 1 1 15 16 35 32 15 16 17 32 32 15 16 17 32 15 32 26 26 2 15 32 26 26 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.1166 177.1711 179.779 190.0342 181.7321 180.3137 181.3184 180.2722 180.4389 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 15 2 2 32 32 2 2 32 32 3 3 3 15 15 15 1 1 1 1 1 8 8 8 1 1 4 4 3 3 5 5 6 6 3 3 3 14 14 14 3 9 8 8 8 16 16 19 19 16 16 18 18 17 17 41 41 17 17 34 34 18 18 23 23 19 19 24 24 28 28 36 36 27 27 36 36 26 26 30 30 26 26 26 31 31 31 27 27 40 40 1 1 28 28 35 35 29 29 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 2 2 3 3 3 3 17 17 17 17 32 32 32 32 32 32 7 7 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 37 37 37 37 7 7 4 8 4 8 18 19 18 19 28 33 35 28 33 35 4 13 5 6 7 5 6 7 9 14 9 14 2 13 2 13 2 13 10 11 12 10 11 12 35 35 1 28 33 20 41 20 41 21 34 21 34 22 23 22 23 22 24 22 24 21 25 21 25 20 25 20 25 29 30 29 30 31 32 31 32 33 40 33 40 1 33 35 1 33 35 32 37 32 37 29 37 29 37 29 37 38 39 38 39 -1.0829 179.3847 1.1556 -177.6701 -177.1078 4.0666 150.0106 -30.6573 -31.7352 147.5968 107.8012 -113.3586 -3.2041 -72.5125 66.3277 176.4822 0.7737 -179.223 119.7596 -121.9344 -1.0847 -61.3939 56.9121 177.7618 178.7746 -1.1314 0.0327 -179.8733 0.189 -179.8142 -123.0078 56.9889 123.4447 -56.5585 57.8617 178.9067 -60.3331 -122.2291 -1.1841 119.5761 -1.5617 178.5309 3.7029 -109.0975 115.3086 179.9565 -0.272 -0.0765 179.695 -179.9776 0.0626 0.0555 -179.9043 0.0346 179.9426 -179.7342 0.1738 0.0075 -179.9769 179.9667 -0.0176 0.0278 179.962 -179.8797 0.0546 -0.0492 -179.9835 179.9351 0.0008 0.7638 -179.4258 -179.4015 0.4089 -179.756 0.2894 0.4096 -179.545 -0.9411 179.4542 179.2488 -0.3558 135.4472 -1.1239 -138.6827 -44.5074 178.9216 41.3628 0.0786 -179.5294 179.6912 0.0831 -136.0803 43.5329 0.9422 -179.4447 138.8489 -41.538 -173.9192 5.9525 6.4655 -173.6628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05558 0.00107 0.00154 0.00205 0.00254 0.00578 0.00627 0.00786 0.00976 0.01342 0.01460 0.01588 0.01627 0.01717 0.01768 0.01793 0.02018 0.02101 0.02139 0.02302 0.02356 0.02442 0.02479 0.02540 0.02584 0.02676 0.02795 0.02863 0.02877 0.02966 0.03017 0.03549 0.03791 0.04355 0.04675 0.04910 0.05003 0.05048 0.05256 0.05668 0.07560 0.07684 0.07903 0.08403 0.08567 0.09697 0.10300 0.10381 0.10507 0.10866 0.10942 0.10966 0.11046 0.11463 0.11627 0.11804 0.11935 0.11944 0.12261 0.13060 0.13425 0.13740 0.14538 0.14865 0.15433 0.15530 0.16702 0.18626 0.18812 0.18852 0.18887 0.19067 0.20632 0.20939 0.22070 0.22253 0.22314 0.22448 0.24426 0.28526 0.29797 0.31206 0.31227 0.31777 0.32060 0.33069 0.33395 0.34548 0.34785 0.35138 0.35397 0.35710 0.35800 0.35838 0.35890 0.35990 0.36032 0.36117 0.36255 0.36267 0.37584 0.40838 0.42532 0.43195 0.44179 0.46299 0.46593 0.47032 0.47838 0.48612 0.51022 0.52546 0.53219 0.63503 0.82511 0.84429 1.24616 R17 R41 R4 D84 D96 1 0.76491 -0.55835 0.12001 -0.10630 0.10505 D87 D97 R13 A18 D82 Angle between quadratic step and forces= 68.26 degrees. 1 2 0.00019362 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.91523 3.78564 3.85895 4.06986 2.45334 2.73604 2.49191 2.08633 2.08585 2.86402 2.31715 2.82406 2.40440 2.07614 2.06734 2.07672 2.50987 2.19644 2.68107 2.65949 2.65870 2.62570 2.06263 2.62568 2.06209 2.63833 2.06317 2.63829 2.06317 2.06425 2.64585 2.63218 2.06533 2.62983 2.06510 2.06750 2.65962 2.64555 2.06644 2.67814 2.46864 2.78184 2.12070 2.29887 1.41586 1.63663 1.76566 1.46524 2.01502 1.99968 2.15561 2.12771 1.95019 1.95130 1.95483 1.84566 1.87842 1.87788 2.03909 2.14381 2.10029 2.09153 2.12596 2.06569 1.93234 1.92617 1.92868 1.90621 1.86505 1.90417 1.85887 2.08613 2.09172 2.10534 2.08128 2.09075 2.11114 2.08123 2.09047 2.11148 2.09806 2.08733 2.09779 2.09830 2.08735 2.09753 2.10216 2.09054 2.09049 2.09780 2.09102 2.09436 2.09702 2.09144 2.09472 2.08756 2.10840 2.08722 2.09137 2.11321 2.07859 1.99169 1.97245 1.34064 2.06321 1.99517 1.98008 2.10833 2.09893 2.07591 1.99415 2.17835 2.11068 3.10187 3.23089 3.09222 3.13774 3.31672 3.17182 3.14707 3.16460 3.14634 3.14925 -0.01890 3.13085 0.02017 -3.10093 -3.09111 0.07098 2.61818 -0.53507 -0.55388 2.57605 1.88149 -1.97848 -0.05592 -1.26558 1.15764 3.08020 0.01350 -3.12803 2.09020 -2.12816 -0.01893 -1.07153 0.99330 3.10253 3.12021 -0.01975 0.00057 -3.13938 0.00330 -3.13835 -2.14689 0.99464 2.15452 -0.98713 1.00988 3.12251 -1.05301 -2.13330 -0.02067 2.08700 -0.02726 3.11595 0.06463 -1.90411 2.01252 3.14083 -0.00475 -0.00134 3.13627 -3.14120 0.00109 0.00097 -3.13992 0.00060 3.14059 -3.13695 0.00303 0.00013 -3.14119 3.14101 -0.00031 0.00048 3.14093 -3.13949 0.00095 -0.00086 -3.14130 3.14046 0.00001 0.01333 -3.13157 -3.13115 0.00714 -3.13733 0.00505 0.00715 -3.13365 -0.01643 3.13207 3.12848 -0.00621 2.36400 -0.01961 -2.42047 -0.77680 3.12277 0.72192 0.00137 -3.13338 3.13620 0.00145 -2.37505 0.75979 0.01644 -3.13190 2.42337 -0.72497 -3.03546 0.10389 0.11284 -3.03099 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 0.00006 0.00004 0.00006 0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00005 0.00008 -0.00001 -0.00010 0.00006 0.00011 -0.00010 -0.00022 -0.00013 -0.00024 0.00001 0.00007 0.00003 0.00009 0.00025 0.00021 0.00024 0.00020 0.00016 0.00018 0.00000 -0.00001 0.00015 0.00015 0.00013 0.00027 0.00026 0.00025 0.00006 0.00005 -0.00006 -0.00008 -0.00009 -0.00007 -0.00010 -0.00009 -0.00010 -0.00008 0.00046 0.00041 0.00045 0.00048 0.00043 0.00047 0.00008 0.00006 -0.00024 -0.00026 -0.00030 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 0.00006 0.00004 0.00006 0.00004 3.91523 3.78563 3.85897 4.06987 2.45334 2.73604 2.49191 2.08633 2.08585 2.86402 2.31715 2.82406 2.40441 2.07614 2.06734 2.07672 2.50983 2.19644 2.68107 2.65949 2.65870 2.62570 2.06263 2.62568 2.06209 2.63833 2.06317 2.63829 2.06317 2.06425 2.64585 2.63218 2.06533 2.62983 2.06510 2.06750 2.65962 2.64555 2.06644 2.67814 2.46864 2.78184 2.12070 2.29887 1.41586 1.63664 1.76566 1.46524 2.01502 1.99968 2.15561 2.12771 1.95019 1.95130 1.95483 1.84565 1.87844 1.87787 2.03909 2.14381 2.10029 2.09154 2.12596 2.06568 1.93231 1.92617 1.92871 1.90619 1.86505 1.90418 1.85888 2.08613 2.09171 2.10534 2.08128 2.09075 2.11114 2.08123 2.09047 2.11148 2.09806 2.08733 2.09779 2.09830 2.08735 2.09753 2.10216 2.09054 2.09049 2.09780 2.09102 2.09436 2.09702 2.09144 2.09472 2.08756 2.10840 2.08722 2.09137 2.11321 2.07859 1.99170 1.97240 1.34065 2.06321 1.99518 1.98010 2.10833 2.09892 2.07591 1.99416 2.17835 2.11068 3.10187 3.23089 3.09225 3.13775 3.31672 3.17180 3.14712 3.16468 3.14633 3.14916 -0.01884 3.13096 0.02006 -3.10115 -3.09124 0.07073 2.61819 -0.53500 -0.55385 2.57614 1.88174 -1.97827 -0.05568 -1.26539 1.15779 3.08038 0.01351 -3.12804 2.09035 -2.12801 -0.01880 -1.07126 0.99357 3.10278 3.12027 -0.01970 0.00051 -3.13946 0.00321 -3.13842 -2.14699 0.99456 2.15442 -0.98722 1.01034 3.12292 -1.05256 -2.13282 -0.02024 2.08747 -0.02718 3.11602 0.06439 -1.90437 2.01222 3.14084 -0.00475 -0.00134 3.13626 -3.14121 0.00109 0.00097 -3.13992 0.00061 3.14059 -3.13694 0.00304 0.00013 -3.14119 3.14101 -0.00031 0.00048 3.14093 -3.13949 0.00095 -0.00086 -3.14130 3.14046 0.00002 0.01333 -3.13156 -3.13115 0.00714 -3.13735 0.00504 0.00714 -3.13366 -0.01642 3.13208 3.12849 -0.00621 2.36395 -0.01960 -2.42050 -0.77685 3.12278 0.72189 0.00136 -3.13339 3.13619 0.00144 -2.37501 0.75983 0.01645 -3.13190 2.42341 -0.72493 -3.03540 0.10393 0.11290 -3.03095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000830 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.555951e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 3 4 4 4 7 8 8 9 9 9 14 15 16 17 17 18 18 19 19 20 20 21 21 22 26 26 26 27 27 28 28 29 29 32 32 33 37 37 2 3 15 32 7 4 8 5 6 7 13 9 14 10 11 12 35 16 17 18 19 20 41 21 34 22 23 22 24 25 27 28 36 29 30 31 32 33 40 33 35 37 38 39 2.0718 2.0033 2.0421 2.1537 1.2982 1.4478 1.3187 1.104 1.1038 1.5156 1.2262 1.4944 1.2724 1.0986 1.094 1.099 1.3282 1.1623 1.4188 1.4073 1.4069 1.3895 1.0915 1.3895 1.0912 1.3961 1.0918 1.3961 1.0918 1.0924 1.4001 1.3929 1.0929 1.3916 1.0928 1.0941 1.4074 1.4 1.0935 1.4172 1.3063 1.4721 1.1222 1.2165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 15 1 1 1 4 3 3 3 5 5 6 2 2 4 3 3 9 8 8 8 10 10 11 8 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 27 27 28 26 26 29 26 26 31 27 27 33 1 1 1 28 28 33 29 29 32 33 33 38 1 1 1 1 2 3 3 3 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 37 37 37 3 15 32 32 7 4 8 8 5 6 7 6 7 7 4 13 13 9 14 14 10 11 12 11 12 12 35 18 19 19 20 41 41 21 34 34 22 23 23 22 24 24 21 25 25 28 36 36 29 30 30 31 32 32 33 40 40 28 33 35 33 35 35 32 37 37 38 39 39 81.1229 93.7722 101.1647 83.952 115.4522 114.5731 123.5076 121.9086 111.7375 111.8015 112.0038 105.7482 107.6257 107.5947 116.8313 122.831 120.3377 119.836 121.8087 118.3552 110.715 110.3614 110.5051 109.2176 106.8593 109.1007 106.5052 119.5264 119.8467 120.6269 119.2486 119.7914 120.9596 119.2457 119.7753 120.979 120.2102 119.5954 120.1944 120.2238 119.5966 120.1797 120.4448 119.7791 119.776 120.1951 119.8066 119.9981 120.1504 119.8307 120.0186 119.6086 120.8024 119.5889 119.8265 121.078 119.0944 114.1152 113.0132 76.8129 118.2131 114.3149 113.4504 120.7984 120.2596 118.9409 114.2566 124.8101 120.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 3 1 15 14 2 3 1 15 1 1 15 16 35 1 1 15 16 32 15 16 17 32 32 15 16 17 15 32 26 26 2 15 32 26 26 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.1166 177.1711 179.779 190.0342 181.7321 180.3137 181.3184 180.2722 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 15 2 2 32 32 2 2 32 32 3 3 3 15 15 15 1 1 1 1 1 8 8 8 1 1 4 4 3 3 5 5 6 6 3 3 3 14 14 14 3 9 8 8 8 16 16 19 19 16 16 18 18 17 17 41 41 17 17 34 34 18 18 23 23 19 19 24 24 28 28 36 36 27 27 36 36 26 26 30 30 26 26 26 31 31 31 27 27 40 40 1 1 28 28 35 35 29 29 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 2 2 3 3 3 3 17 17 17 17 32 32 32 32 32 32 7 7 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 37 37 37 7 7 4 8 4 8 18 19 18 19 28 33 35 28 33 35 4 13 5 6 7 5 6 7 9 14 9 14 2 13 2 13 2 13 10 11 12 10 11 12 35 35 1 28 33 20 41 20 41 21 34 21 34 22 23 22 23 22 24 22 24 21 25 21 25 20 25 20 25 29 30 29 30 31 32 31 32 33 40 33 40 1 33 35 1 33 35 32 37 32 37 29 37 29 37 29 37 38 39 38 -1.0829 179.3847 1.1556 -177.6701 -177.1078 4.0666 150.0106 -30.6573 -31.7352 147.5968 107.8012 -113.3586 -3.2041 -72.5125 66.3277 176.4822 0.7737 -179.223 119.7596 -121.9344 -1.0847 -61.3939 56.9121 177.7618 178.7746 -1.1314 0.0327 -179.8733 0.189 -179.8142 -123.0078 56.9889 123.4447 -56.5585 57.8617 178.9067 -60.3331 -122.2291 -1.1841 119.5761 -1.5617 178.5309 3.7029 -109.0975 115.3086 179.9565 -0.272 -0.0765 179.695 -179.9776 0.0626 0.0555 -179.9043 0.0346 179.9426 -179.7342 0.1738 0.0075 -179.9769 179.9667 -0.0176 0.0278 179.962 -179.8797 0.0546 -0.0492 -179.9835 179.9351 0.0008 0.7638 -179.4258 -179.4015 0.4089 -179.756 0.2894 0.4096 -179.545 -0.9411 179.4542 179.2488 -0.3558 135.4472 -1.1239 -138.6827 -44.5074 178.9216 41.3628 0.0786 -179.5294 179.6912 0.0831 -136.0803 43.5329 0.9422 -179.4447 138.8489 -41.538 -173.9192 5.9525 6.4655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 476 A 447 A 447 777 476 94 94 2310.0224168806 41 41 41 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion 2-Methyl-1-Propanol 16.777000 1.947420 0.000000 2.071850 0.000000 2.003273 2.650413 0.000000 2.919191 2.399713 1.447848 0.000000 3.668871 3.116201 2.121128 1.104040 0.000000 3.685820 3.118156 2.121712 1.103785 1.760324 0.000000 2.879222 1.298249 2.457136 1.515575 2.128189 2.127596 0.000000 2.944248 3.963896 1.318663 2.419388 2.779761 2.752765 3.705372 0.000000 4.340163 4.952979 2.435789 2.828256 2.828443 2.769761 4.332278 1.494431 0.000000 4.684024 5.016684 2.749707 2.775069 2.347109 2.868801 4.247900 2.145194 1.098646 0.000000 5.079717 5.941606 3.333618 3.908040 3.876095 3.827950 5.400970 2.137249 1.093991 1.787477 0.000000 4.677495 5.007130 2.762409 2.805069 2.977688 2.319060 4.254229 2.142801 1.098955 1.764950 1.786432 0.000000 4.069160 2.217003 3.596038 2.382813 2.666610 2.663374 1.226182 4.765741 5.147982 4.920526 6.240975 4.931094 0.000000 3.150875 4.695087 2.264168 3.595187 3.980701 3.961210 4.715951 1.272356 2.378728 3.118303 2.481246 3.101548 5.857403 0.000000 2.042070 3.003217 4.041296 4.776228 5.504919 5.521416 4.235984 4.934219 6.367466 6.706460 7.048929 6.687204 5.213416 4.885121 0.000000 3.203280 3.960745 5.203529 5.903388 6.620098 6.635311 5.241422 6.072051 7.518202 7.860740 8.172042 7.836251 6.116432 5.936875 1.162308 0.000000 4.621247 5.245696 6.622148 7.295496 8.001300 8.014536 6.542201 7.469989 8.926026 9.272400 9.554086 9.242542 7.322105 7.264088 2.581057 1.418760 0.000000 5.427129 6.349721 7.403825 8.234901 8.996158 8.889696 7.627451 8.091411 9.573290 10.035566 10.089541 9.895875 8.482017 7.697224 3.493696 2.441622 1.407343 0.000000 5.485814 5.682196 7.436832 7.913994 8.538256 8.673556 6.959427 8.405791 9.816964 10.046932 10.523893 10.121482 7.560413 8.331864 3.503221 2.445228 1.406922 2.444886 0.000000 6.792174 7.595827 8.778379 9.571186 10.319833 10.228361 8.886902 9.478214 10.961058 11.410977 11.472854 11.281661 9.674055 9.068861 4.818702 3.707499 2.412897 1.389459 2.802984 0.000000 6.838688 7.052180 8.805943 9.298870 9.926681 10.042614 8.325600 9.745627 11.172641 11.420880 11.853338 11.478284 8.884198 9.608763 4.825467 3.709744 2.412491 2.802711 1.389452 2.423576 0.000000 7.400105 7.898934 9.401590 10.045509 10.737036 10.747364 9.194332 10.224640 11.691255 12.042897 12.284861 12.005752 9.852904 9.936231 5.360708 4.198428 2.779671 2.414955 2.415097 1.396144 1.396124 0.000000 7.529706 8.479266 9.479915 10.355033 11.132081 10.972913 9.756445 10.082548 11.565875 12.082062 12.005573 11.887505 10.587053 9.570418 5.637142 4.588240 3.403738 2.149648 3.894756 1.091785 3.412837 2.162048 0.000000 7.604457 7.597900 9.525508 9.903801 10.476590 10.663478 8.831580 10.526699 11.920967 12.098847 12.646544 12.218211 9.273669 10.466344 5.647598 4.591614 3.403322 3.894483 2.149654 3.412740 1.091784 2.161872 4.313927 0.000000 8.492288 8.962531 10.493887 11.130202 11.817711 11.827229 10.254994 11.310543 12.779672 13.132728 13.363565 13.093539 10.880645 11.000990 6.453057 5.290780 3.872024 3.402294 3.402367 2.158087 2.158036 1.092352 2.487771 2.487456 0.000000 4.201300 6.106984 5.446043 6.749143 7.180870 7.533429 6.981732 5.457803 6.829068 7.250253 6.968570 7.567406 8.150433 4.587888 3.872715 4.095003 4.748738 4.729277 5.859648 5.819632 6.762770 6.745564 6.164826 7.689244 7.665174 0.000000 4.681346 6.617162 6.029346 7.363460 7.952165 8.020668 7.558447 6.022567 7.413429 7.993790 7.515733 8.025631 8.736645 5.078272 4.113316 4.157541 4.618967 4.227517 5.889612 5.262395 6.660557 6.393754 5.411506 7.678197 7.265905 1.400122 0.000000 3.015955 4.946198 4.095073 5.390435 5.792759 6.199461 5.707565 4.152192 5.539931 5.913693 5.779044 6.285943 6.889150 3.416395 3.244083 3.838775 4.848718 5.159104 5.911820 6.406238 7.021530 7.234496 6.909122 7.901904 8.240061 1.392891 2.421197 0.000000 4.203103 6.126610 5.491730 6.813188 7.544132 7.321591 7.029891 5.492556 6.875266 7.588114 7.010475 7.331063 8.206954 4.592759 3.801820 3.984886 4.606396 4.213865 5.986148 5.370903 6.838592 6.579514 5.517538 7.895583 7.496341 2.419574 1.391645 2.799701 0.000000 5.732002 7.619383 7.121596 8.449804 9.033054 9.108183 8.603783 7.098705 8.471188 9.054276 8.526147 9.090587 9.767671 6.118320 4.963184 4.803178 4.975577 4.327601 6.192557 5.122599 6.759525 6.297640 5.083061 7.775277 7.053375 2.162589 1.092806 3.409221 2.156978 0.000000 3.177558 4.875032 3.986347 5.163692 5.367959 6.075548 5.515045 4.063646 5.342513 5.520251 5.616543 6.189408 6.643916 3.504381 3.652376 4.317414 5.362348 5.865526 6.243048 7.080222 7.393433 7.760185 7.668130 8.177190 8.764581 2.154762 3.410064 1.094073 3.893696 4.307830 0.000000 2.153676 4.224214 3.212820 4.570569 5.181035 5.226328 4.943742 3.309103 4.772130 5.326725 5.088697 5.344988 6.161544 2.624402 2.807421 3.629924 4.823753 5.144804 5.992114 6.495315 7.179379 7.394510 6.997324 8.100227 8.441176 2.434888 2.817790 1.407411 2.449514 3.910531 2.167588 0.000000 3.005543 4.959349 4.144864 5.460158 6.228596 5.929608 5.755764 4.188482 5.588899 6.316231 5.822969 5.990457 6.945753 3.414447 3.148186 3.712620 4.703500 4.686697 6.032095 5.998645 7.090741 7.077029 6.336411 8.099157 8.081064 2.791267 2.415492 2.423880 1.399965 3.407352 3.419440 1.417210 0.000000 5.285359 5.147739 7.132272 7.442036 7.990530 8.234026 6.373272 8.196819 9.543400 9.670043 10.322736 9.834942 6.860084 8.271824 3.486039 2.669993 2.166788 3.429880 1.091209 3.894113 2.163827 3.410414 4.985895 2.490383 4.311080 6.214699 6.443230 6.055238 6.529937 6.868760 6.222624 6.126004 6.372669 0.000000 2.249709 4.153538 2.349940 3.795726 4.339029 4.354535 4.536000 2.084018 3.502370 4.121478 3.783077 4.124302 5.753543 1.328168 3.686284 4.680394 5.973983 6.383956 7.077039 7.751694 8.326890 8.621433 8.265854 9.208016 9.682205 3.472185 3.939189 2.280660 3.477904 5.016471 2.607695 1.306347 2.277838 7.086861 0.000000 5.030223 6.823890 6.231600 7.484290 7.802232 8.337201 7.691909 6.233969 7.546805 7.862979 7.653755 8.362252 8.824335 5.384540 4.610847 4.712033 5.193937 5.173651 6.148240 6.105519 6.943928 6.924990 6.433573 7.801262 7.773852 1.092924 2.162428 2.157976 3.407614 2.486999 2.479886 3.423654 3.884181 6.490315 4.359909 0.000000 3.273571 4.909237 4.098901 5.262622 6.182699 5.472812 5.574683 4.158212 5.412865 6.275340 5.689324 5.549132 6.694774 3.595743 3.671519 4.298263 5.308580 5.297348 6.613929 6.589753 7.679103 7.669346 6.901146 8.677432 8.665395 4.263333 3.765060 3.768886 2.490774 4.645587 4.652675 2.488900 1.472085 6.922199 2.793577 5.356253 0.000000 2.839389 4.280078 3.225190 4.305845 5.253606 4.411445 4.744396 3.300596 4.471954 5.348563 4.844643 4.503858 5.844163 2.992861 3.795488 4.639389 5.816485 6.034041 7.018376 7.369744 8.188231 8.341241 7.785421 9.126026 9.372994 4.830277 4.600801 4.032740 3.454234 5.568061 4.721292 2.630971 2.187190 7.163920 2.459424 5.903311 1.122228 0.000000 4.360889 5.811070 5.210561 6.275788 7.249469 6.367265 6.500198 5.265896 6.423414 7.340631 6.651387 6.440487 7.548547 4.709874 4.445057 4.853518 5.638178 5.391157 6.964351 6.557151 7.890629 7.715532 6.721133 8.914705 8.640646 5.060766 4.269547 4.802671 2.881967 4.952747 5.757981 3.624087 2.385693 7.395588 3.992852 6.135662 1.216512 2.035393 0.000000 5.018194 6.838876 6.285208 7.568414 8.373459 7.973375 7.751725 6.271238 7.603525 8.395088 7.705184 7.958507 8.898824 5.377303 4.495465 4.536144 4.961034 4.313557 6.362464 5.332069 7.079120 6.642031 5.296560 8.163944 7.484186 3.418014 2.168767 3.893107 1.093514 2.502858 4.987121 3.432601 2.155100 7.018340 4.354807 4.319917 2.692106 3.791470 2.589617 0.000000 5.177207 6.379749 7.071322 8.034152 8.834751 8.631617 7.605852 7.616914 9.095138 9.649484 9.525064 9.419834 8.555902 7.101822 3.469254 2.664381 2.167578 1.091497 3.430188 2.163869 3.894123 3.410459 2.490200 4.985905 4.311162 4.179793 3.432953 4.684306 3.266372 3.534469 5.536883 4.565542 3.886409 4.324981 5.807575 4.757502 4.491068 5.346616 4.505422 3.250437 0.000000 C18H16N2O4Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.6235999999998 AuxInfo=1/0/N:4;7;8;9;16;17;18;19;20;21;22;26;27;28;29;32;33;37;3;15;2;13;14;39;1;5;6;10;11;12;23;24;25;30;31;34;35;36;38;40;41/rA:41nPdO0N0C0H0H0C0C0C0H0H0H0O0O0N0C0C0C0C0C0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0C0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.039,.4624,-.1164;-1.4683,2.4621,.2146;-3.0394,.3548,-.1263;-3.7115,1.6239,.0583;-4.3546,1.8751,-.8032;-4.3795,1.6099,.9369;-2.7306,2.7638,.2467;-3.707,-.7739,-.2643;-5.2011,-.7627,-.2325;-5.6014,-.1022,-1.0139;-5.5926,-1.7735,-.3799;-5.5627,-.3738,.7297;-3.1365,3.9079,.4195;-3.1144,-1.8884,-.424;.9822,.7479,-.0603;2.1399,.8477,-.0342;3.5537,.9618,.0005;4.3261,-.1236,.4542;4.1703,2.1555,-.417;5.7103,-.006,.4849;5.5558,2.2534,-.3783;6.3241,1.1774,.0702;6.315,-.8441,.8367;6.0403,3.1772,-.7006;7.4128,1.2625,.0978;1.1333,-2.597,-2.0063;1.7675,-3.1988,-.9127;.0061,-1.8021,-1.8121;1.2653,-3.0186,.3726;2.657,-3.8136,-1.0709;-.4843,-1.3398,-2.674;-.5093,-1.5857,-.5205;.1348,-2.2174,.5724;3.5578,2.9889,-.7648;-1.8131,-1.6237,-.4483;1.5268,-2.7503,-3.0144;-.3984,-2.0119,1.9291;-1.3652,-1.4431,1.9633;.1298,-2.4093,2.9504;1.7433,-3.4887,1.2365;3.8333,-1.0415,.7796; 0.2946447 0.1277413 0.1011989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 472 471 471 472 472 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1233.04363860931 -1233.04363861 1 1.142887067904e+03 -7.466283748861e+03 2.780324870189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147020802 LenY= 2146793750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 16.7770, EpsInf= 1.9474) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 46. 12604 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.32D-14 1.00D-09 XBig12= 8.58D+02 1.27D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.32D-14 1.00D-09 XBig12= 1.76D+02 2.61D+00. 123 vectors produced by pass 2 Test12= 3.32D-14 1.00D-09 XBig12= 3.08D+00 1.53D-01. 123 vectors produced by pass 3 Test12= 3.32D-14 1.00D-09 XBig12= 2.04D-02 1.01D-02. 123 vectors produced by pass 4 Test12= 3.32D-14 1.00D-09 XBig12= 4.34D-05 3.82D-04. 107 vectors produced by pass 5 Test12= 3.32D-14 1.00D-09 XBig12= 5.10D-08 1.41D-05. 26 vectors produced by pass 6 Test12= 3.32D-14 1.00D-09 XBig12= 4.77D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 3.32D-14 1.00D-09 XBig12= 4.27D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 751 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 401.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 544.482 -71.370 388.932 -10.125 -9.335 270.604 688.546 -95.427 544.182 -8.402 -15.587 378.210 (Enter /temporario/apps/gnu/g16/l716.exe) PT38502S 2023-12-11T19:26:58.000 -18.97506 -18.97292 -18.96413 -18.93369 -14.22769 -14.20238 -10.16501 -10.16278 -10.14763 -10.14284 -10.11497 -10.09408 -10.09095 -10.09058 -10.08308 -10.08036 -10.08010 -10.07995 -10.07969 -10.07902 -10.07869 -10.07865 -10.07210 -10.06555 -3.41447 -2.12005 -2.11276 -2.07574 -1.01647 -1.01301 -1.00556 -0.92944 -0.89782 -0.87617 -0.83786 -0.82580 -0.74699 -0.73183 -0.72486 -0.71715 -0.70344 -0.67333 -0.62010 -0.61359 -0.58487 -0.57910 -0.53181 -0.52712 -0.52060 -0.49891 -0.49615 -0.47445 -0.46967 -0.45720 -0.44725 -0.44538 -0.44345 -0.44138 -0.42410 -0.41407 -0.40931 -0.40392 -0.40120 -0.40028 -0.39717 -0.39515 -0.38950 -0.38859 -0.37895 -0.36396 -0.36114 -0.35384 -0.35048 -0.34289 -0.33884 -0.33849 -0.33404 -0.32468 -0.32240 -0.32203 -0.29598 -0.27722 -0.26803 -0.25846 -0.25607 -0.25536 -0.25239 -0.24868 -0.23429 -0.22827 -0.22019 -0.21623 -0.21018 -0.20727 -0.12303 -0.09322 -0.08548 -0.05053 -0.04860 -0.02327 -0.01244 0.00385 0.00674 0.02704 0.04102 0.05053 0.05092 0.07001 0.07712 0.08863 0.09524 0.09974 0.11104 0.12179 0.12269 0.12460 0.12605 0.13109 0.14478 0.15205 0.15717 0.16379 0.16423 0.16738 0.17779 0.18527 0.20070 0.20777 0.21063 0.22077 0.23719 0.24227 0.25013 0.25672 0.25995 0.26462 0.27525 0.27919 0.28486 0.29531 0.30209 0.30934 0.32160 0.33179 0.33518 0.35188 0.36248 0.37342 0.37947 0.38567 0.39419 0.40134 0.40601 0.41364 0.41739 0.42298 0.43270 0.44260 0.44558 0.45074 0.45488 0.45768 0.46233 0.46507 0.47079 0.47916 0.48182 0.49714 0.50079 0.50611 0.50996 0.51398 0.52141 0.52883 0.53172 0.54135 0.55302 0.55753 0.55948 0.56341 0.57379 0.57627 0.58002 0.58812 0.59906 0.60185 0.60288 0.60504 0.61189 0.61472 0.62052 0.62204 0.62667 0.63187 0.63390 0.64238 0.65049 0.65386 0.65680 0.66249 0.66599 0.66831 0.67694 0.68294 0.68579 0.68923 0.69011 0.69730 0.70543 0.70873 0.72178 0.72632 0.73389 0.73459 0.74136 0.75116 0.75295 0.76937 0.77694 0.78219 0.78816 0.79381 0.80847 0.81599 0.83838 0.84302 0.85143 0.86743 0.88446 0.90021 0.91608 0.92857 0.94078 0.94696 0.96279 0.97100 0.99396 1.01757 1.02760 1.04220 1.05334 1.05718 1.06903 1.07141 1.07560 1.08396 1.08970 1.11670 1.12678 1.14015 1.14448 1.15090 1.16677 1.17467 1.17611 1.18052 1.19677 1.19797 1.21096 1.21617 1.22820 1.23502 1.24214 1.24526 1.24889 1.25169 1.26420 1.27091 1.28101 1.28929 1.31034 1.34007 1.35526 1.36700 1.39560 1.41808 1.45120 1.46814 1.50683 1.51130 1.51475 1.53088 1.53313 1.54685 1.56113 1.57038 1.57174 1.58465 1.59063 1.60015 1.61614 1.62561 1.63595 1.63843 1.64787 1.65186 1.66387 1.67430 1.68194 1.68398 1.69952 1.71953 1.72651 1.72908 1.73094 1.73635 1.73875 1.74615 1.74758 1.75382 1.76021 1.76463 1.77036 1.77182 1.77359 1.79472 1.80230 1.81070 1.81508 1.82039 1.84597 1.86008 1.86718 1.88359 1.89429 1.90482 1.91207 1.92536 1.93628 1.94582 1.95064 1.96407 1.96565 1.97286 1.98162 1.98209 1.99241 1.99854 2.01794 2.04009 2.04811 2.06291 2.08677 2.09581 2.09879 2.10857 2.13233 2.13289 2.14116 2.14834 2.15713 2.17371 2.18983 2.20171 2.22153 2.24221 2.24441 2.26278 2.27126 2.27778 2.28841 2.30081 2.30437 2.31288 2.31981 2.32210 2.32798 2.34034 2.34668 2.35635 2.35972 2.36454 2.36781 2.37049 2.39886 2.41163 2.42004 2.44612 2.46311 2.47110 2.47273 2.47816 2.50316 2.50975 2.53201 2.54206 2.57803 2.58966 2.60223 2.62091 2.62465 2.62843 2.63529 2.64649 2.65505 2.66125 2.67991 2.69248 2.70344 2.71130 2.71947 2.72116 2.72837 2.73111 2.73436 2.76345 2.78750 2.79147 2.81523 2.84433 2.85739 2.86495 2.87466 2.88941 2.90318 2.90736 2.93034 2.96449 2.97301 2.98671 3.00879 3.01169 3.02118 3.02792 3.03630 3.05412 3.07764 3.10215 3.12893 3.13470 3.14921 3.20966 3.23417 3.24146 3.36133 3.37286 3.40209 3.41738 3.46220 3.50950 3.59412 3.64329 3.65495 3.68186 3.70229 3.78603 51.53959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Pd O N C H H C C C H H H O O N C C C C C C C H H H C C C C H H C C H H H C H O H H 0.485454 -0.490754 -0.525065 0.069401 0.094211 0.093348 0.338438 0.279151 -0.092509 0.100706 0.086047 0.103275 -0.430598 -0.413495 -0.018327 0.106282 -0.225576 0.015859 0.024421 -0.046029 -0.047169 -0.024667 0.078758 0.079786 0.080719 -0.033133 -0.036607 -0.006071 -0.027360 0.076679 0.081642 -0.296478 -0.063727 0.079530 0.335353 0.073867 0.248554 0.045453 -0.333124 0.056145 0.077607 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 13 14 15 16 17 18 19 20 21 22 26 27 28 29 32 33 37 39 Pd O N C C C C O O N C C C C C C C C C C C C C C O 0.485454 -0.490754 -0.525065 0.256960 0.338438 0.279151 0.197520 -0.430598 -0.413495 -0.018327 0.106282 -0.225576 0.093467 0.103951 0.032729 0.032617 0.056053 0.040734 0.040072 0.075571 0.028785 0.038876 -0.063727 0.294007 -0.333124 0.00000 3.31782254e+00 -2.22105951e+00 -2.08448732e+00 5.44482468e+02 -7.13701474e+01 3.88932318e+02 -1.01253806e+01 -9.33530578e+00 2.70604303e+02 -1571.1611 -4.9810 0.0002 0.0005 0.0006 8.0726 15.4771 21.0458 21.4006 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1571.1611 20.6086 21.3795 29.3647 35.9202 44.5391 68.2094 78.4831 83.6592 96.8877 109.5991 123.5245 135.4856 139.6539 163.2485 171.5996 184.6176 208.7633 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