Gaussian 16 GINC-NODE06 ERICK_004 CH TS attempt 1MeCN in Solvent EM64L-G16RevC.01 19-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 111 111 490 (5D, 7F) def2SVP 132 132 C1[X(C17H21BrN2O4Pd)] C1[X(C17H21BrN2O4Pd)] RM06L def2SVP FTS #p opt=(calcfc,ts,noeigentest) freq scrf=(smd,solvent=acetonitrile) def2svp gfinput iop(6/7=3) m06l scf=(tight,save) 482.51689999999985 0 1 AuxInfo=1/0/N:32,11,17,20,4,3,15,16,6,29,5,1,2,7,14,46,9,31,8,10,30,27;39,38,37;28/E:(3,4)(7,8);;/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17-1,18-1,19.1,22.2;2.2,3.1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHH2PdC3OOCHHHHN2C2CHHHHHHBr/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s27s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-2079005.inp" -scrdir="/scratch/local/" chk=R2F_CH_attempt1.chk mem=16GB nprocshared=8 #p opt=(calcfc,ts,noeigentest) freq scrf=(smd,solvent=acetonitrile) de 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=2,74=-53,140=1/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=2/2 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=2,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,36=1,38=5,53=2/2 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 CH TS attempt 1 MeCN in Solvent 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 12 12 12 12 12 12 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 106 12 16 16 12 1 1 1 1 14 12 12 1 1 1 1 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 105.9032000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 1 1 3 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/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 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 20 20 27 28 28 29 29 29 32 32 32 37 38 39 39 39 2 6 14 3 27 28 4 44 5 43 6 46 45 8 9 14 10 28 11 12 13 36 15 16 17 18 19 20 21 22 20 23 24 25 26 30 31 37 30 31 32 33 34 35 38 39 40 41 42 1.4214 1.3979 1.5064 1.4144 1.336 2.0913 1.3874 1.0946 1.3918 1.0911 1.3898 1.91 1.0911 1.2282 1.3559 1.5546 1.3952 2.0316 1.4068 1.1061 1.1037 1.0977 1.5351 1.5472 1.5341 1.0985 1.1013 1.5219 1.1036 1.1008 1.5369 1.1004 1.0987 1.0996 1.1015 1.3293 2.1203 2.1 1.2685 1.2633 1.4948 1.0986 1.097 1.0941 1.1588 1.4341 1.0972 1.097 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 6 1 1 1 3 3 27 2 2 4 3 3 5 4 4 6 1 1 5 8 8 9 7 7 10 9 10 10 10 12 12 13 1 1 1 7 7 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 2 2 2 9 31 30 30 31 27 28 29 29 29 33 33 34 38 38 38 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 27 28 28 28 28 29 29 29 30 31 32 32 32 32 32 32 39 39 39 39 39 39 6 14 14 3 27 28 27 28 28 4 44 44 5 43 43 6 46 46 5 45 45 9 14 14 10 28 28 11 12 13 36 13 36 36 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 30 9 31 37 37 31 32 32 29 29 33 34 35 34 35 35 40 41 42 41 42 42 119.1593 120.0323 120.6594 118.9118 117.4137 116.5866 106.6318 114.341 74.5866 121.978 119.1534 118.836 117.389 122.4888 120.1217 122.9495 118.6925 118.3576 119.5875 122.002 118.3944 124.9643 121.3807 113.6519 113.5098 127.8311 114.4483 110.0145 111.5744 112.0192 106.6438 108.6475 108.6793 109.1928 108.2106 114.7021 114.6772 108.9493 108.9286 101.069 106.3083 112.108 108.0567 112.9805 110.1127 107.1962 103.7161 108.1393 113.734 110.9446 113.2998 106.9568 105.9048 110.6976 111.3616 111.5469 111.0261 106.3902 105.2555 112.2421 109.5104 113.2678 110.3434 106.2476 162.2537 86.5149 92.8019 93.1485 87.8093 123.6907 117.6961 118.6052 105.3715 115.8032 108.9783 110.0359 111.8229 106.8153 109.1368 109.9133 109.9922 110.1478 109.9524 108.8862 108.8843 108.947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 A89 A90 A91 A92 A93 A94 2 9 28 37 2 9 28 37 28 28 37 38 28 28 37 38 37 31 38 39 37 31 38 39 31 37 10 36 31 37 10 36 -1 -1 -1 -1 -2 -2 -2 -2 180.6112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9578 179.7493 179.6521 185.3156 182.9142 178.2911 180.1922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 14 14 14 2 2 14 14 2 2 2 6 6 6 1 1 27 27 28 28 1 3 28 1 1 3 3 27 27 2 2 44 44 3 3 43 43 4 4 46 46 8 8 14 14 8 8 8 9 9 9 7 28 7 7 10 10 9 9 9 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 2 2 37 9 9 9 31 31 31 31 32 30 32 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 6 6 6 6 14 14 14 14 14 14 3 3 3 3 3 3 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 28 28 28 28 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 31 31 39 39 39 39 39 39 30 30 31 31 32 32 32 32 32 32 3 27 28 3 27 28 5 45 5 45 7 15 16 7 15 16 4 44 4 44 4 44 30 30 30 9 31 9 31 9 31 5 43 5 43 6 46 6 46 1 45 1 45 10 28 10 28 1 15 16 1 15 16 11 11 2 37 2 37 12 13 36 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 29 29 29 40 41 42 40 41 42 27 27 28 28 33 34 35 33 34 35 -1.8569 129.0465 -145.2682 173.737 -55.3596 30.3257 1.0193 179.537 -174.5463 3.9714 -74.0658 164.0895 47.7353 101.4611 -20.3835 -136.7377 1.7248 179.6237 -133.8292 44.0696 145.9188 -36.1823 -131.3849 4.9453 116.2825 20.7708 -156.2372 -124.2917 58.7003 134.1043 -42.9037 -0.6912 179.0541 -178.5966 1.1487 -0.2032 -179.9558 -179.9548 0.2925 0.0254 -178.5457 179.7789 1.2078 -6.9635 -162.3655 173.6658 18.2638 -134.1712 -8.8544 100.5563 45.2248 170.5416 -80.0477 122.8278 -78.3427 -48.1342 137.2097 156.6558 -18.0003 58.937 -63.1224 177.4701 -158.4292 77.6588 -40.2502 80.129 -43.7829 -161.692 -34.4939 -158.4058 83.6851 166.1558 48.3055 -70.3342 -72.435 169.7147 51.0749 42.2033 -75.6469 165.7133 14.1347 135.1916 -106.6655 137.5023 -101.4408 16.7022 -102.6775 18.3794 136.5224 -34.2683 -157.9039 84.3473 81.6163 -42.0193 -159.7681 -158.0622 78.3022 -39.4465 12.5334 135.5142 -105.5223 -107.9727 15.0081 133.9716 133.5508 -103.4684 15.4952 -75.3957 45.9999 -139.3156 90.007 -150.0588 -29.5073 -92.8915 27.0427 147.5942 -14.8345 164.1251 -9.8472 171.202 -67.155 49.6554 172.105 111.8591 -131.3306 -8.8809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 521 A 490 A 867 521 3058.9698277553 46 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 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05508 0.00004 0.00019 0.00087 0.00115 0.00173 0.00522 0.00662 0.00703 0.00745 0.00913 0.01143 0.01461 0.01497 0.01583 0.01651 0.01744 0.01880 0.01913 0.02087 0.02097 0.02203 0.02297 0.02365 0.02687 0.02953 0.02988 0.03204 0.03536 0.03635 0.03671 0.03720 0.03751 0.03829 0.03995 0.04263 0.04402 0.04456 0.04483 0.04946 0.04982 0.05181 0.05231 0.05415 0.05722 0.05974 0.06082 0.06129 0.06313 0.06734 0.07201 0.07908 0.07996 0.08038 0.08660 0.08798 0.09083 0.09125 0.09238 0.09582 0.10241 0.10322 0.10907 0.11381 0.11561 0.11735 0.11998 0.12429 0.12673 0.13120 0.13137 0.13828 0.14028 0.14359 0.14977 0.15182 0.15815 0.16150 0.17333 0.17852 0.18212 0.18626 0.19333 0.19765 0.20846 0.21219 0.22333 0.22720 0.23183 0.24258 0.24802 0.25857 0.26774 0.28803 0.29150 0.29929 0.30509 0.31141 0.32227 0.32885 0.33017 0.33149 0.33503 0.33534 0.33738 0.34004 0.34056 0.34153 0.34503 0.34641 0.34686 0.34788 0.34948 0.35126 0.35307 0.35340 0.35359 0.35796 0.36165 0.36326 0.38371 0.38843 0.42148 0.42896 0.45909 0.47140 0.47349 0.51203 0.53383 0.64537 0.80072 1.27932 2.028932578e-14 0.00000000e+00 Linear search 1 2 0.00042844 0.00000040 0.00000038 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 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2.07646 2.07247 2.06771 2.18967 2.70960 2.07329 2.07328 2.07353 2.07839 2.09768 2.10452 2.07537 2.05206 2.03662 1.86667 2.00044 1.27964 2.12951 2.08139 2.07175 2.05894 2.11142 2.11282 2.12541 2.08036 2.07741 2.09839 2.10107 2.08348 2.17960 2.11866 1.98487 1.98239 2.23418 1.99556 1.92103 1.94682 1.95467 1.86097 1.89700 1.89688 1.90624 1.88947 2.00337 2.00143 1.90044 1.90117 1.76263 1.85555 1.95713 1.88640 1.97153 1.92071 1.87134 1.80948 1.88663 1.98689 1.93635 1.97661 1.86715 1.84845 1.93142 1.94420 1.94661 1.93844 1.85644 1.83643 1.95913 1.91102 1.97736 1.92568 1.85484 2.81442 1.50852 1.62312 1.62399 1.53160 2.15801 2.05585 2.06913 1.83391 2.01549 1.89916 1.92301 1.95146 1.86532 1.90206 1.92056 1.92025 1.92138 1.91885 1.90008 1.90181 1.90115 3.15471 3.15558 3.13521 3.13516 3.22989 3.18660 3.10908 3.14321 -0.02826 2.26891 -2.54359 3.03650 -0.94952 0.52117 0.01271 3.13056 -3.05174 0.06610 -1.28544 2.87096 0.84098 1.77815 -0.34863 -2.37861 0.02790 3.13405 -2.34836 0.75778 2.55564 -0.62140 -2.23816 0.14999 2.09254 0.36522 -2.73028 -2.17671 1.01099 2.33687 -0.75862 -0.01090 3.12673 -3.11723 0.02040 -0.00560 3.13992 3.13995 0.00228 0.00453 -3.11356 -3.14098 0.02412 -0.12273 -2.84131 3.03013 0.31155 -2.33889 -0.15007 1.75741 0.79187 2.98069 -1.39501 2.13615 -1.36836 -0.83444 2.39601 2.73282 -0.31992 1.03116 -1.09945 3.09956 -2.76553 1.35504 -0.70394 1.39684 -0.76577 -2.82475 -0.60268 -2.76529 1.45891 2.90344 0.84725 -1.22454 -1.25971 2.96728 0.89550 0.73926 -1.31693 2.89447 0.24531 2.35755 -1.86422 2.39895 -1.77200 0.28942 -1.79347 0.31876 2.38018 -0.60202 -2.76010 1.46751 1.41929 -0.73879 -2.79437 -2.76395 1.36115 -0.69443 0.22208 2.36852 -1.83758 -1.88030 0.26614 2.34323 2.33534 -1.80140 0.27568 -1.37545 0.80815 -2.42174 2.30445 -1.87955 0.21991 -0.88189 1.21730 -2.96643 -0.25775 2.86239 -0.16794 2.99525 -1.22187 0.81787 2.95948 1.89939 -2.34406 -0.20244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.004242 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.012450e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 20 20 27 28 28 29 29 29 32 32 32 37 38 39 39 39 2 6 14 3 27 28 4 44 5 43 6 46 45 8 9 14 10 28 11 12 13 36 15 16 17 18 19 20 21 22 20 23 24 25 26 30 31 37 30 31 32 33 34 35 38 39 40 41 42 1.4196 1.3997 1.5072 1.4123 1.3309 2.0957 1.3882 1.0947 1.3969 1.0912 1.3951 1.8962 1.091 1.228 1.3561 1.5546 1.3942 2.0311 1.4074 1.1059 1.1036 1.0977 1.5355 1.5478 1.5339 1.0985 1.1012 1.5218 1.1036 1.1008 1.5366 1.1004 1.0986 1.0996 1.1015 1.3413 2.1193 2.0957 1.2677 1.264 1.4949 1.0988 1.0967 1.0942 1.1587 1.4339 1.0971 1.0971 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 6 1 1 1 3 3 27 2 2 4 3 3 5 4 4 6 1 1 5 8 8 9 7 7 10 9 10 10 10 12 12 13 1 1 1 7 7 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 2 2 2 9 31 30 30 31 27 28 29 29 29 33 33 34 38 38 38 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 27 28 28 28 28 29 29 29 30 31 32 32 32 32 32 32 39 39 39 39 39 39 6 14 14 3 27 28 27 28 28 4 44 44 5 43 43 6 46 46 5 45 45 9 14 14 10 28 28 11 12 13 36 13 36 36 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 30 9 31 37 37 31 32 32 29 29 33 34 35 34 35 35 40 41 42 41 42 42 119.0832 120.1884 120.58 118.91 117.5737 116.6893 106.9525 114.617 73.3181 122.0118 119.2551 118.7027 117.9688 120.9753 121.0555 121.7769 119.1957 119.027 120.2288 120.3826 119.3748 124.8819 121.3899 113.7251 113.5817 128.007 114.3368 110.0666 111.5448 111.9947 106.6255 108.6899 108.6832 109.2194 108.2595 114.7842 114.673 108.8871 108.9286 100.9914 106.3154 112.1355 108.0825 112.9601 110.0486 107.2197 103.6761 108.0961 113.8402 110.945 113.2515 106.9797 105.9085 110.6622 111.3944 111.5327 111.0642 106.3659 105.2197 112.2498 109.4933 113.2943 110.3333 106.2745 161.2545 86.4313 92.9974 93.0484 87.7537 123.6448 117.7916 118.5525 105.0753 115.4792 108.8142 110.1796 111.8106 106.8748 108.9803 110.0398 110.0238 110.0879 109.9387 108.8699 108.9638 108.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 A90 A91 A92 A93 2 9 28 37 2 9 28 28 28 37 38 28 28 37 37 31 38 39 37 31 38 31 37 10 36 31 37 10 -1 -1 -1 -1 -2 -2 -2 180.7512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8022 179.6386 179.6343 185.0573 182.5781 178.1481 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 6 6 6 14 14 14 2 2 14 14 2 2 2 6 6 6 1 1 27 27 28 28 1 3 28 1 1 3 3 27 27 2 2 44 44 3 3 43 43 4 4 46 46 8 8 14 14 8 8 8 9 9 9 7 28 7 7 10 10 9 9 9 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 2 2 37 9 9 9 31 31 31 31 32 30 32 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 6 6 6 6 14 14 14 14 14 14 3 3 3 3 3 3 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 28 28 28 28 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 31 31 39 39 39 39 39 39 30 30 31 31 32 32 32 32 32 3 27 28 3 27 28 5 45 5 45 7 15 16 7 15 16 4 44 4 44 4 44 30 30 30 9 31 9 31 9 31 5 43 5 43 6 46 6 46 1 45 1 45 10 28 10 28 1 15 16 1 15 16 11 11 2 37 2 37 12 13 36 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 29 29 29 40 41 42 40 41 42 27 27 28 28 33 34 35 33 34 -1.6191 129.9988 -145.7369 173.9794 -54.4028 29.8615 0.7281 179.3677 -174.8526 3.787 -73.6499 164.4938 48.1849 101.8819 -19.9743 -136.2832 1.5989 179.5677 -134.5505 43.4183 146.4274 -35.6038 -128.2388 8.592 119.8925 20.9262 -156.4333 -124.7151 57.9254 133.8933 -43.4661 -0.6248 179.1484 -178.6044 1.1688 -0.321 179.9038 179.906 0.1308 0.2596 -178.3936 -179.9647 1.382 -7.0336 -162.7879 173.6125 17.8581 -134.0131 -8.6029 100.6876 45.3661 170.7763 -79.9332 122.402 -78.3989 -47.8151 137.2744 156.5823 -18.3283 59.0821 -62.9932 177.5923 -158.4522 77.6392 -40.3312 80.0332 -43.8755 -161.8458 -34.5305 -158.4392 83.5905 166.3536 48.5423 -70.1619 -72.1767 170.012 51.3078 42.3558 -75.4554 165.8404 14.0549 135.077 -106.8124 137.4492 -101.5286 16.582 -102.7589 18.2633 136.3739 -34.4929 -158.1418 84.0824 81.3198 -42.3291 -160.1049 -158.3624 77.9887 -39.7871 12.7244 135.706 -105.2857 -107.733 15.2486 134.2569 133.8053 -103.213 15.7953 -78.8056 46.3042 -138.753 131.9223 -107.7992 12.4851 -50.6408 69.6376 -170.078 -14.7684 164.0032 -9.6228 171.6144 -69.9987 46.8695 169.5743 108.837 -134.2948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482.51689999999985 AuxInfo=1/0/N:32,11,17,20,4,3,15,16,6,29,5,1,2,7,14,46,9,31,8,10,30,27;39,38,37;28/E:(3,4)(7,8);;/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17-1,18-1,19.1,22.2;2.2,3.1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHH2PdC3OOCHHHHN2C2CHHHHHHBr/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s27s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.421408 0.000000 2.442343 1.414440 0.000000 2.837405 2.450276 1.387351 0.000000 2.409191 2.776947 2.374490 1.391751 0.000000 1.397872 2.431190 2.786674 2.443915 1.389830 0.000000 2.479858 3.163356 4.381374 4.979390 4.546603 3.413153 0.000000 3.512841 4.358070 5.524071 5.983105 5.378837 4.186038 1.228242 0.000000 2.772760 2.825672 3.901817 4.724000 4.659147 3.834252 1.355936 2.292581 0.000000 4.129704 4.123007 5.042163 5.839310 5.817328 5.066663 2.301002 2.634169 1.395243 0.000000 4.640833 4.485209 5.047308 5.701089 5.805267 5.338978 3.304590 3.630125 2.295538 1.406831 0.000000 4.627911 4.147805 4.498664 5.254319 5.617781 5.360186 3.807531 4.404164 2.575683 2.084929 1.106073 0.000000 4.461294 4.525423 4.970643 5.361743 5.297966 4.884884 3.316408 3.523277 2.614237 2.088431 1.103680 1.795039 0.000000 1.506378 2.536305 3.823448 4.340465 3.793843 2.524041 1.554613 2.431867 2.438590 3.703868 4.603615 4.865429 4.545130 0.000000 2.560930 3.864664 4.996674 5.194456 4.289776 2.903551 2.514599 2.729366 3.735372 4.814065 5.712577 6.141423 5.475242 1.535081 0.000000 2.570789 3.060165 4.437971 5.223198 4.907035 3.754144 2.524082 3.327522 3.133465 4.310110 5.426286 5.591685 5.633054 1.547160 2.379524 0.000000 3.811132 4.912717 6.190151 6.573401 5.769703 4.391839 3.113204 3.034704 4.359549 5.250881 6.388221 6.905243 6.327803 2.456142 1.534130 2.430845 0.000000 2.993219 4.367622 5.364605 5.374404 4.321361 2.985264 2.656272 2.527349 3.915462 4.818869 5.563453 6.112490 5.145095 2.198254 1.098460 3.355171 2.208171 0.000000 2.657395 3.959421 4.926283 4.958404 3.973291 2.686443 3.442698 3.798543 4.526736 5.720413 6.531022 6.843369 6.246457 2.148823 1.101327 2.788576 2.174503 1.770552 0.000000 3.798119 4.510585 5.895932 6.584931 6.081031 4.788145 2.975817 3.232249 3.900177 4.787304 6.060718 6.450604 6.259967 2.413823 2.451061 1.521911 1.536855 3.330990 3.061456 0.000000 2.722595 3.146083 4.370647 5.076368 4.777199 3.736855 3.468954 4.302156 4.026226 5.291520 6.310811 6.363335 6.464580 2.162139 2.713384 1.103619 2.863777 3.780844 2.672694 2.176004 0.000000 2.969946 2.961741 4.329397 5.352508 5.307471 4.318178 2.745625 3.676114 2.881784 3.957861 5.085267 5.122427 5.490538 2.230787 3.383536 1.100790 3.402820 4.264725 3.838664 2.203012 1.771536 0.000000 4.487113 5.606923 6.820171 7.114422 6.244681 4.908291 4.173521 4.108780 5.401296 6.341558 7.466154 7.951347 7.375269 3.305146 2.181214 3.100501 1.100384 2.833143 2.325234 2.194299 3.186219 4.117289 0.000000 4.518818 5.643223 6.922152 7.279704 6.426202 5.037294 3.277578 2.773832 4.574257 5.212468 6.355619 7.025105 6.264637 3.110830 2.188271 3.273890 1.098670 2.381612 3.000371 2.186468 3.884277 4.107990 1.760740 0.000000 4.642014 5.240864 6.599812 7.330435 6.874662 5.624175 4.050748 4.305102 4.876222 5.741131 7.045793 7.382706 7.309603 3.382741 3.323241 2.189139 2.215012 4.257228 3.700733 1.099628 2.445567 2.697141 2.390209 2.854827 0.000000 4.289174 4.887997 6.299175 7.077010 6.640867 5.359345 2.811228 2.860803 3.619592 4.220165 5.579358 6.064824 5.888438 2.849900 3.087938 2.156180 2.179928 3.744024 3.914299 1.101451 3.060432 2.425981 2.997060 2.330553 1.760718 0.000000 2.356684 1.336004 2.206193 3.393949 3.851602 3.479391 3.808851 5.019157 3.465161 4.723529 5.287302 4.886597 5.539776 3.022510 4.344181 2.834720 5.079930 5.088916 4.367586 4.349102 2.691134 2.472213 5.668669 5.923843 4.840514 4.783388 0.000000 3.009082 2.091278 2.968577 4.218602 4.693561 4.239356 3.057004 4.194671 2.031631 2.901821 3.400753 2.951614 3.941370 3.266174 4.800131 3.362156 5.425928 5.291290 5.275732 4.592294 3.892150 2.652984 6.310611 5.945353 5.302013 4.524388 2.161756 0.000000 4.398048 3.168982 3.448540 4.747572 5.586013 5.470147 5.480922 6.676285 4.813897 5.775866 6.241451 5.591517 6.744001 4.947038 6.305278 4.406065 6.817143 7.093239 6.348951 5.786924 4.232927 3.661709 7.373117 7.641475 6.045439 6.068825 2.066430 2.902326 0.000000 3.610661 2.633396 3.154061 4.320887 4.918651 4.655042 4.964971 6.147481 4.599052 5.764450 6.373644 5.887536 6.740671 4.126123 5.339133 3.518757 5.858775 6.199138 5.259292 4.934841 3.133587 3.005832 6.311670 6.769801 5.160997 5.406242 1.329289 3.023089 1.268526 0.000000 4.363863 3.050051 3.320678 4.696336 5.585736 5.478834 5.074821 6.246044 4.150492 4.912712 5.234879 4.498226 5.825121 4.894958 6.379045 4.580212 6.945220 7.036537 6.600971 5.927473 4.695306 3.733115 7.656722 7.637566 6.349798 6.013626 2.352225 2.120344 1.263252 2.232213 0.000000 5.810582 4.586045 4.640129 5.834115 6.783151 6.797972 6.959045 8.143597 6.281174 7.172347 7.594683 6.867096 8.142189 6.375575 7.670737 5.701448 8.105782 8.506131 7.627060 7.010769 5.393537 4.951191 8.567791 8.969625 7.108430 7.316362 3.467057 4.328834 1.494835 2.367776 2.374557 0.000000 6.008799 4.784514 4.559008 5.582168 6.608036 6.812301 7.484565 8.696974 6.852321 7.826291 8.146846 7.377783 8.585938 6.773260 8.002017 6.230074 8.571840 8.811821 7.827617 7.609120 5.792402 5.615930 8.972287 9.488821 7.726001 8.021748 3.774529 4.928935 2.123584 2.719686 3.033767 1.098605 0.000000 6.222929 5.147280 5.393258 6.566113 7.382578 7.259367 7.284613 8.424951 6.743404 7.660839 8.243300 7.607273 8.817890 6.605080 7.796957 5.701924 8.053428 8.718858 7.721647 6.880012 5.303726 4.970757 8.417597 8.945088 6.807669 7.225105 3.890329 4.901924 2.135782 2.622559 3.151167 1.096994 1.762840 0.000000 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7.949598 7.367505 3.304478 2.180572 3.097610 1.100351 2.832856 2.322950 2.193873 3.179534 4.114304 0.000000 4.521601 5.646418 6.922470 7.278909 6.433392 5.039266 3.277680 2.774360 4.573521 5.210302 6.351006 7.023171 6.256044 3.112610 2.188481 3.274932 1.098630 2.381366 2.999169 2.186694 3.882012 4.110644 1.760402 0.000000 4.644578 5.247997 6.603404 7.331413 6.884979 5.625129 4.047257 4.302490 4.870808 5.732842 7.038896 7.379938 7.300172 3.383460 3.324162 2.189130 2.215068 4.257343 3.702229 1.099570 2.447147 2.694456 2.390608 2.853723 0.000000 4.286809 4.887855 6.296926 7.074201 6.649681 5.357460 2.803772 2.855778 3.609320 4.208104 5.567349 6.056297 5.873167 2.846877 3.085603 2.155919 2.179595 3.740853 3.912373 1.101474 3.060920 2.426490 2.997876 2.331431 1.761000 0.000000 2.352759 1.330855 2.204984 3.397261 3.870441 3.481288 3.791543 5.003015 3.440577 4.695727 5.261405 4.862121 5.515570 3.017189 4.346853 2.836159 5.082540 5.088222 4.379002 4.349618 2.710196 2.464187 5.675659 5.923373 4.847172 4.774255 0.000000 3.013243 2.095686 2.975297 4.228488 4.718913 4.246969 3.058898 4.195987 2.031129 2.898846 3.399256 2.951116 3.939430 3.270911 4.805160 3.370227 5.430411 5.295480 5.282625 4.596398 3.904826 2.662810 6.314800 5.950491 5.306719 4.523767 2.135846 0.000000 4.401623 3.173353 3.446845 4.745789 5.600377 5.472989 5.483543 6.679886 4.810341 5.768248 6.232978 5.582177 6.735773 4.955995 6.318294 4.423386 6.833600 7.103137 6.365181 5.804989 4.260413 3.675138 7.391328 7.657064 6.068615 6.081546 2.071361 2.897232 0.000000 3.613280 2.636446 3.152167 4.320231 4.933971 4.658663 4.963225 6.147232 4.590958 5.752612 6.363104 5.877138 6.731443 4.131634 5.350632 3.528896 5.871640 6.208450 5.275501 4.946476 3.156333 3.006681 6.326846 6.781376 5.177306 5.411394 1.341264 3.012613 1.267706 0.000000 4.370135 3.057455 3.324585 4.700582 5.605744 5.485006 5.079311 6.250359 4.149326 4.906607 5.226597 4.488489 5.816862 4.905839 6.392186 4.600207 6.961327 7.046214 6.617085 5.945832 4.723913 3.753005 7.674116 7.652828 6.372237 6.026598 2.348782 2.119347 1.263961 2.231635 0.000000 5.811369 4.586840 4.631096 5.822523 6.787904 6.795430 6.963415 8.149847 6.279025 7.166776 7.586316 6.856897 8.132896 6.385221 7.685142 5.721913 8.126878 8.516638 7.643679 7.035351 5.423352 4.968108 8.591191 8.990285 7.140407 7.337020 3.474383 4.325298 1.494865 2.368304 2.374531 0.000000 6.007200 4.776978 4.532596 5.553583 6.601213 6.805673 7.483345 8.697705 6.838370 7.804517 8.115065 7.340224 8.553590 6.785138 8.023764 6.260653 8.605132 8.825365 7.855918 7.646700 5.839299 5.639580 9.013276 9.518612 7.777482 8.050613 3.788241 4.910768 2.121668 2.738008 3.013156 1.098813 0.000000 6.216789 5.141961 5.370271 6.534433 7.367876 7.243421 7.299110 8.444222 6.754523 7.675112 8.253299 7.614888 8.822155 6.615780 7.809831 5.725987 8.078813 8.728754 7.729477 6.914288 5.328428 4.996360 8.441619 8.974029 6.849811 7.263022 3.892204 4.911481 2.137399 2.609880 3.166322 1.096706 1.763455 0.000000 6.528096 5.231250 5.226770 6.461276 7.510296 7.550809 7.454738 8.619788 6.615509 7.327975 7.655291 6.850301 8.295916 7.071971 8.450822 6.440564 8.869461 9.239036 8.505021 7.713012 6.277219 5.578658 9.408415 9.665827 7.846006 7.884555 4.221515 4.604480 2.155755 3.277653 2.516457 1.094183 1.785136 1.795108 0.000000 5.715040 5.555392 6.115032 6.781692 6.905930 6.418416 4.152471 4.255181 3.226894 2.017334 1.097692 1.790460 1.794523 5.557674 6.594607 6.299635 7.134253 6.395713 7.478986 6.778984 7.243615 5.914150 8.229577 6.977499 7.735572 6.156178 6.260338 4.291642 7.079251 7.298053 6.006669 8.373501 8.958373 9.032977 8.339880 0.000000 5.000658 4.187201 4.907583 6.154884 6.707178 6.227130 4.203931 5.022045 2.995009 2.885976 3.315396 2.845823 4.287629 4.917567 6.375505 4.799166 6.687457 6.793433 7.042229 5.650059 5.513157 3.878834 7.647345 6.985554 6.263692 5.197883 4.059748 2.095677 3.992666 4.541052 2.921529 5.074951 5.885428 5.620612 4.927214 3.720306 0.000000 6.131015 5.343343 6.015168 7.250267 7.822854 7.346374 5.106879 5.766260 3.925531 3.466870 3.783132 3.371873 4.853945 5.957313 7.365077 5.782087 7.558571 7.746136 8.092070 6.473678 6.537489 4.835576 8.532830 7.757940 7.031848 5.886350 5.186149 3.254045 4.894317 5.557045 3.815026 5.789295 6.654782 6.297826 5.460673 3.863014 1.158723 0.000000 7.540261 6.775028 7.407658 8.628195 9.216708 8.743713 6.336727 6.843623 5.201829 4.500298 4.698908 4.369470 5.797671 7.291679 8.645363 7.071870 8.727122 8.988657 9.424641 7.613161 7.857215 6.117137 9.706525 8.827993 8.111315 6.912287 6.596977 4.687636 6.135093 6.880247 5.075225 6.849586 7.747784 7.311487 6.362298 4.462209 2.592568 1.433858 0.000000 8.091018 7.195429 7.641341 8.846548 9.565053 9.239326 7.105423 7.681527 5.880922 5.215894 5.169668 4.659165 6.231210 8.015184 9.426111 7.854296 9.619098 9.756436 10.155381 8.520926 8.575777 6.882344 10.598782 9.766057 9.031210 7.881202 7.029788 5.159726 6.364453 7.252880 5.251111 6.934583 7.765167 7.489430 6.312378 4.913994 3.143130 2.082541 1.097137 0.000000 8.021533 7.271957 7.997533 9.276210 9.847763 9.299245 6.794587 7.285908 5.770710 5.167160 5.578792 5.311725 6.680874 7.655501 8.970389 7.221625 8.887292 9.404279 9.739556 7.656143 7.973100 6.221947 9.810939 9.001019 8.017050 6.933902 6.919374 5.183173 6.309224 7.043299 5.392612 6.896113 7.873621 7.209504 6.387612 5.379851 3.144579 2.083333 1.097135 1.784943 0.000000 7.818005 7.204636 7.885607 9.024690 9.500583 8.967013 6.331800 6.656797 5.260099 4.306484 4.440316 4.318077 5.522364 7.468122 8.731478 7.378805 8.783855 8.962204 9.594151 7.778045 8.261294 6.514327 9.803495 8.750776 8.343710 6.977886 7.180229 5.158159 6.970618 7.613339 5.886601 7.801821 8.683042 8.269150 7.375498 3.973011 3.138458 2.081583 1.097263 1.786093 1.785678 0.000000 3.926689 3.439800 2.162703 1.091241 2.171410 3.429023 6.025392 7.008903 5.690726 6.719871 6.424947 5.878775 6.057044 5.430467 6.250852 6.287437 7.647051 6.385860 5.962359 7.666292 6.092984 6.373185 8.156192 8.353183 8.391971 8.156434 4.261391 5.058006 5.297288 5.013783 5.251631 6.187836 5.758253 6.971090 6.764783 7.445517 6.868235 7.916759 9.250541 9.356845 9.937994 9.675766 0.000000 3.430123 2.168894 1.094678 2.141296 3.378316 3.877493 5.144858 6.319047 4.448974 5.454163 5.363787 4.624402 5.432854 4.701686 5.974532 5.113724 7.073067 6.389864 5.931505 6.607815 5.037603 4.801561 7.714386 7.813240 7.245896 6.944302 2.494063 3.088197 2.994812 3.079142 2.795679 3.984972 3.813927 4.865639 4.452336 6.353663 4.759889 5.793811 7.127852 7.225811 7.714011 7.711861 2.475780 0.000000 2.166531 3.425969 3.873445 3.417305 2.151632 1.090970 3.616225 4.100038 4.347053 5.493493 5.832011 6.030802 5.270485 2.742441 2.518489 4.045858 4.039648 2.339887 2.217121 4.777529 4.050427 4.806734 4.451096 4.586887 5.619345 5.380634 4.398955 5.096671 6.440278 5.547285 6.475290 7.769017 7.801726 8.142195 8.551769 6.844671 6.993053 8.082084 9.450117 10.014593 9.988842 9.587224 4.315976 4.968016 0.000000 4.164249 4.688453 4.140159 2.851539 1.896209 2.847619 6.085272 6.690129 6.350820 7.398066 7.243330 7.132594 6.534314 5.362480 5.439368 6.558797 6.951096 5.219633 4.961060 7.561952 6.359992 7.099072 7.267698 7.520618 8.342575 8.171663 5.729188 6.582092 7.398128 6.709816 7.440199 8.485047 8.160908 9.059688 9.223613 8.252387 8.519306 9.609089 10.975241 11.291303 11.657335 11.193752 2.973446 4.992747 2.936894 0.000000 C17H21BrN2O4Pd 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 0 0 0 0 0 482.51689999999985 AuxInfo=1/0/N:11,17,20,3,2,4,15,16,6,1,5,7,14,46,9,8,10;39,38,37;32,29,30,31;28/E:(2,3)(7,8);;(3,4);/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15-1,16.1;2.2,3.1;2.3,3.1,4-1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHHPdC3O1OCHHHHN2C2CHHHHHHBr/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2079760 0.1060398 0.0935552 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= 516 516 516 516 516 MxSgAt= 46 MxSgA2= 46. 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= 516 516 516 516 516 MxSgAt= 46 MxSgA2= 46. 1 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 14150 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= 820000000 NMat= 138 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 3.13D-01 1.83D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 1.19D-01 7.85D-02. 135 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 7.69D-04 1.93D-03. 135 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 5.86D-06 1.91D-04. 135 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 2.55D-08 9.46D-06. 112 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 3.46D-11 3.74D-07. 23 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 2.76D-14 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 810 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 614.849 22.753 550.796 -4.661 -40.408 389.111 -3.65518263e+00 -2.53835934e+00 -6.77112850e-01 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 42 43 44 45 46 6 6 6 6 6 6 6 8 7 8 6 1 1 6 6 6 6 1 1 6 1 1 1 1 1 1 1 46 6 8 8 6 1 1 1 1 7 6 6 1 1 1 1 1 1 35 0.001537748 -0.000830210 0.001504862 -0.001778155 0.000072488 -0.002074992 0.001412723 0.000114475 0.000815164 0.000460916 0.000406629 -0.000061040 -0.008927190 0.002090682 -0.004934923 -0.000249551 -0.000312659 0.000053238 -0.000184824 -0.000291782 0.000118886 0.000137660 0.000351336 -0.000013169 0.000192855 -0.000354067 -0.000276561 -0.000101713 0.000384509 0.000312831 0.000014311 0.000052300 -0.000249236 0.000001667 -0.000065903 0.000035946 0.000002799 -0.000006014 0.000039572 -0.000156921 -0.000137019 -0.000011775 -0.000089387 -0.000102845 0.000061889 0.000037001 0.000053446 0.000200404 0.000049773 0.000102227 -0.000121365 -0.000015308 -0.000026091 0.000023423 -0.000009310 -0.000031039 0.000027087 0.000011151 -0.000073202 0.000057425 -0.000015021 -0.000011620 -0.000045275 -0.000004883 -0.000082702 0.000186119 0.000012316 -0.000003664 -0.000028854 -0.000039414 0.000025403 0.000038569 0.000016843 0.000022298 -0.000029163 -0.000012790 -0.000012493 -0.000044238 0.001605770 0.000485457 0.001393906 0.000301156 0.000211729 0.000234015 0.000641957 0.000096044 -0.000414305 -0.001081228 -0.000510504 -0.000651144 -0.000122336 -0.000024798 0.000023053 -0.000063843 -0.000056992 0.000104055 -0.000043109 -0.000024719 -0.000021821 -0.000015335 -0.000006764 -0.000009094 -0.000036216 -0.000065634 -0.000004639 -0.000009863 0.000015489 0.000017220 -0.000116044 -0.000022617 0.000028493 -0.000109360 -0.000035025 0.000022797 -0.000051463 0.000041879 -0.000069552 -0.000002182 -0.000005671 0.000033045 0.000006724 0.000000582 0.000032838 -0.000009235 0.000043933 -0.000015208 0.002337988 0.000490548 0.000515282 0.000144727 0.000086933 -0.000053711 0.001500796 -0.001617306 0.001684044 0.002817798 -0.000437045 0.001565903 0.008927190 0.001067453 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) Closed 1 1 1 -3771.67565485663 -3771.67565508158 -0.000000224944 -3771.67565508184 -0.000000000264 -3771.67565508177 0.000000000068 -3771.67565508206 -0.000000000294 -3771.67565508212 -0.000000000051 -3771.67565508 6 3.679770665882e+03 -1.503791439336e+04 4.528064761156e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146930108 LenY= 2146658146 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 /opt/ohpc/pub/apps/gaussian/Gaussian16/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 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O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -482.077687 -62.355601 -56.079865 -56.075888 -56.075569 -18.998848 -18.975317 -18.970462 -18.922703 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with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 15 16 17 20 28 29 30 31 32 37 38 39 46 C C C C C C C O N O C C C C C C Pd C O O C N C C Br 0.101143 -0.327957 0.068138 0.040909 -0.039274 0.013917 0.375567 -0.362765 -0.300943 -0.325584 0.295172 -0.447053 0.148317 0.120011 0.045907 0.051892 0.400855 0.302633 -0.041343 -0.432807 0.181943 -0.065609 -0.120794 0.371103 -0.053380 -0.00000 -482.07769 -62.35560 -56.07987 -56.07589 -56.07557 -18.99885 -18.97532 -18.97046 -18.92270 -14.21478 -14.21455 -10.17990 -10.13621 -10.13276 -10.12325 -10.09668 -10.09542 -10.08613 -10.07986 -10.07644 -10.07521 -10.07271 -10.06677 -10.05950 -10.05408 -10.04667 -10.04633 -10.04383 -8.69923 -6.47781 -6.46312 -6.46205 -3.40269 -2.54847 -2.54525 -2.54455 -2.53337 -2.53335 -2.10498 -2.10364 -2.06599 -1.04238 -1.03848 -0.96280 -0.95323 -0.88640 -0.84031 -0.80712 -0.77929 -0.76606 -0.73166 -0.72696 -0.69834 -0.68897 -0.66403 -0.66122 -0.62248 -0.57865 -0.56677 -0.54270 -0.51734 -0.51273 -0.49334 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1.48190 1.48673 1.50809 1.50952 1.51578 1.52710 1.53187 1.54714 1.55344 1.55580 1.57456 1.58403 1.59193 1.60148 1.61239 1.62968 1.63888 1.65092 1.67350 1.68847 1.69771 1.70187 1.71089 1.71565 1.73230 1.73774 1.74069 1.74355 1.74556 1.74858 1.74903 1.76324 1.76509 1.77005 1.78058 1.78164 1.79313 1.79704 1.80749 1.81319 1.81535 1.82681 1.83119 1.83672 1.84612 1.84782 1.86087 1.86632 1.88100 1.88270 1.89260 1.90401 1.92079 1.92188 1.93465 1.94362 1.95229 1.96061 1.97584 1.99105 1.99463 2.00706 2.02423 2.02630 2.04098 2.05618 2.06152 2.07155 2.07284 2.08764 2.09146 2.11356 2.12138 2.12702 2.14725 2.16466 2.17676 2.18672 2.19144 2.20585 2.21378 2.21718 2.24172 2.24636 2.25865 2.26579 2.26950 2.27361 2.27632 2.29998 2.31837 2.32854 2.33529 2.35083 2.36190 2.36614 2.36964 2.37248 2.38462 2.39117 2.40370 2.41138 2.42375 2.43431 2.43553 2.44087 2.44648 2.46177 2.46930 2.48379 2.49010 2.50521 2.51627 2.53073 2.55142 2.56683 2.58791 2.60259 2.61617 2.64962 2.65865 2.66446 2.67474 2.68839 2.69172 2.70189 2.70450 2.72627 2.73843 2.74210 2.76474 2.76735 2.77714 2.79352 2.80784 2.81409 2.81785 2.82271 2.83118 2.84465 2.85736 2.86733 2.87742 2.89111 2.89712 2.90397 2.92488 2.93998 2.95585 2.96678 2.98030 2.98896 3.01269 3.01868 3.02260 3.03043 3.04971 3.06091 3.07560 3.08131 3.09235 3.10476 3.11967 3.12940 3.14984 3.21176 3.21655 3.23305 3.33849 3.36266 3.42221 3.48783 3.49664 3.52674 3.53267 3.53687 3.55567 3.66809 3.68219 3.68974 3.75948 3.77354 3.89316 51.52125 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 42 43 44 45 46 C C C C C C C O N O C H H C C C C H H C H H H H H H H Pd C O O C H H H H N C C H H H H H H Br 0.098612 -0.321771 -0.010953 -0.023751 -0.038298 -0.034973 0.375985 -0.362449 -0.300738 -0.325474 0.114752 0.053855 0.058916 -0.446538 0.070656 0.003964 -0.034196 0.037554 0.039380 -0.039454 0.054831 0.060585 0.043596 0.036684 0.050429 0.041237 0.349811 0.398358 0.302004 -0.396572 -0.434225 -0.092597 0.102572 0.092200 0.079095 0.068407 -0.064915 -0.120955 -0.038258 0.136843 0.137070 0.135975 0.062620 0.076004 0.048157 -0.044032 -0.00000 -3.62091190e+00 -2.50812332e+00 -7.01081356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2034 -6.3750 -1.7820 11.3366 -117.2853 -182.9062 -160.0808 5.6723 17.0236 2.6005 36.1388 -29.4821 -6.6567 5.6723 17.0236 2.6005 -359.0402 -192.8176 -79.8751 11.1317 -17.6326 -119.8955 -52.4997 -16.2035 20.4426 17.8964 -5173.5298 -4127.3715 -2340.3548 -19.5202 528.8738 7.8998 -66.3738 12.1617 -68.5574 -1863.6352 -1380.5773 -1020.2049 -25.6356 -98.8490 10.1323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3771.6756551 8.067E-9 3.761E-6 28.4357904,-19.3978789,-9.0379115,-11.9180233,-3.8513792,2.2335104 C01 [X(C17H21Br1N2O4Pd1)] 4.2683027 1.2839536 -0.1620361 -0.000000534 -0.000000193 0.000003344 -0.000000987 -0.000000343 0.000000697 -0.000002408 -0.000000655 0.000000193 -0.000003685 -0.000001120 0.000002267 -0.000003518 -0.000000966 0.000004768 -0.000001781 -0.000000482 0.000005345 -0.000001103 -0.000000661 0.000002801 -0.000000814 0.000000185 0.000004078 -0.000001505 -0.000000410 0.000000290 -0.000002838 -0.000000997 -0.000000798 -0.000005493 -0.000001696 -0.000001142 -0.000005699 -0.000001720 -0.000002710 -0.000006581 -0.000001945 0.000000573 0.000000903 0.000000323 0.000003747 0.000001697 0.000000476 0.000006709 0.000003512 0.000001037 0.000002402 0.000003922 0.000001252 0.000006546 0.000000053 0.000000096 0.000007832 0.000002238 0.000000617 0.000007674 0.000004873 0.000001489 0.000003723 0.000004531 0.000001401 0.000002819 0.000003532 0.000001040 0.000000240 0.000005401 0.000001701 0.000007956 0.000003364 0.000001102 0.000007255 0.000006954 0.000002126 0.000003549 0.000004321 0.000001343 0.000002706 0.000001624 0.000000465 -0.000000863 -0.000000583 0.000000053 -0.000003182 0.000002336 0.000000488 -0.000004742 0.000002964 0.000001053 -0.000002254 0.000000382 -0.000000066 -0.000004971 0.000003511 0.000000908 -0.000006532 0.000002814 0.000000847 -0.000006022 0.000005546 0.000001585 -0.000006472 0.000002753 0.000000772 -0.000008642 -0.000006359 -0.000001908 -0.000002110 -0.000001023 -0.000000138 -0.000005815 -0.000001295 -0.000000409 -0.000005301 -0.000002557 -0.000002305 -0.000011051 -0.000002801 -0.000000477 -0.000010314 0.000000648 0.000000848 -0.000010337 -0.000001947 -0.000000842 -0.000008999 -0.000004880 -0.000001453 0.000001874 -0.000002581 -0.000000770 -0.000001806 -0.000001820 -0.000000200 0.000007005 -0.000005086 -0.000001450 0.000007671 482.51689999999985 AuxInfo=1/0/N:11,17,20,3,2,4,15,16,6,1,5,7,14,46,9,8,10;39,38,37;32,29,30,31;28/E:(2,3)(7,8);;(3,4);/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15-1,16.1;2.2,3.1;2.3,3.1,4-1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHHPdC3O1OCHHHHN2C2CHHHHHHBr/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-NODE06 ERICK_004 CH TS attempt 1 MeCN in Solvent EM64L-G16RevC.01 132 C1[X(C17H21BrN2O4Pd)] 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 0 0 0 0 0 482.51689999999985 AuxInfo=1/0/N:11,17,20,3,2,4,15,16,6,1,5,7,14,46,9,8,10;39,38,37;32,29,30,31;28/E:(2,3)(7,8);;(3,4);/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15-1,16.1;2.2,3.1;2.3,3.1,4-1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHHPdC3O1OCHHHHN2C2CHHHHHHBr/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; CH TS attempt 1 MeCN in Solvent 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 42 43 44 45 46 12 12 12 12 12 12 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 106 12 16 16 12 1 1 1 1 14 12 12 1 1 1 1 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 105.9032000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 1 1 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 237.3600000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 24.5000000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "R2F_CH_attempt1.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 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 20 20 27 28 28 29 29 29 32 32 32 37 38 39 39 39 2 6 14 3 27 28 4 44 5 43 6 46 45 8 9 14 10 28 11 12 13 36 15 16 17 18 19 20 21 22 20 23 24 25 26 30 31 37 30 31 32 33 34 35 38 39 40 41 42 1.4196 1.3997 1.5072 1.4123 1.3309 2.0957 1.3882 1.0947 1.3969 1.0912 1.3951 1.8962 1.091 1.228 1.3561 1.5546 1.3942 2.0311 1.4074 1.1059 1.1036 1.0977 1.5355 1.5478 1.5339 1.0985 1.1012 1.5218 1.1036 1.1008 1.5366 1.1004 1.0986 1.0996 1.1015 1.3413 2.1193 2.0957 1.2677 1.264 1.4949 1.0988 1.0967 1.0942 1.1587 1.4339 1.0971 1.0971 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 6 1 1 1 3 3 27 2 2 4 3 3 5 4 4 6 1 1 5 8 8 9 7 7 10 9 10 10 10 12 12 13 1 1 1 7 7 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 2 2 2 9 31 30 30 31 27 28 29 29 29 33 33 34 38 38 38 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 27 28 28 28 28 29 29 29 30 31 32 32 32 32 32 32 39 39 39 39 39 39 6 14 14 3 27 28 27 28 28 4 44 44 5 43 43 6 46 46 5 45 45 9 14 14 10 28 28 11 12 13 36 13 36 36 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 30 9 31 37 37 31 32 32 29 29 33 34 35 34 35 35 40 41 42 41 42 42 119.0832 120.1884 120.58 118.91 117.5737 116.6893 106.9525 114.617 73.3181 122.0118 119.2551 118.7027 117.9688 120.9753 121.0555 121.7769 119.1957 119.027 120.2288 120.3826 119.3748 124.8819 121.3899 113.7251 113.5817 128.007 114.3368 110.0666 111.5448 111.9947 106.6255 108.6899 108.6832 109.2194 108.2595 114.7842 114.673 108.8871 108.9286 100.9914 106.3154 112.1355 108.0825 112.9601 110.0486 107.2197 103.6761 108.0961 113.8402 110.945 113.2515 106.9797 105.9085 110.6622 111.3944 111.5327 111.0642 106.3659 105.2197 112.2498 109.4933 113.2943 110.3333 106.2745 161.2545 86.4313 92.9974 93.0484 87.7537 123.6448 117.7916 118.5525 105.0753 115.4792 108.8142 110.1796 111.8106 106.8748 108.9803 110.0398 110.0238 110.0879 109.9387 108.8699 108.9638 108.9268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 A89 A90 A91 A92 A93 A94 2 9 28 37 2 9 28 37 28 28 37 38 28 28 37 38 37 31 38 39 37 31 38 39 31 37 10 36 31 37 10 36 -1 -1 -1 -1 -2 -2 -2 -2 180.7512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8022 179.6386 179.6343 185.0573 182.5781 178.1481 180.0982 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 14 14 14 2 2 14 14 2 2 2 6 6 6 1 1 27 27 28 28 1 3 28 1 1 3 3 27 27 2 2 44 44 3 3 43 43 4 4 46 46 8 8 14 14 8 8 8 9 9 9 7 28 7 7 10 10 9 9 9 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 2 2 37 9 9 9 31 31 31 31 32 30 32 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 6 6 6 6 14 14 14 14 14 14 3 3 3 3 3 3 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 28 28 28 28 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 31 31 39 39 39 39 39 39 30 30 31 31 32 32 32 32 32 32 3 27 28 3 27 28 5 45 5 45 7 15 16 7 15 16 4 44 4 44 4 44 30 30 30 9 31 9 31 9 31 5 43 5 43 6 46 6 46 1 45 1 45 10 28 10 28 1 15 16 1 15 16 11 11 2 37 2 37 12 13 36 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 29 29 29 40 41 42 40 41 42 27 27 28 28 33 34 35 33 34 35 -1.6191 129.9988 -145.7369 173.9794 -54.4028 29.8615 0.7281 179.3677 -174.8526 3.787 -73.6499 164.4938 48.1849 101.8819 -19.9743 -136.2832 1.5989 179.5677 -134.5505 43.4183 146.4274 -35.6038 -128.2388 8.592 119.8925 20.9262 -156.4333 -124.7151 57.9254 133.8933 -43.4661 -0.6248 179.1484 -178.6044 1.1688 -0.321 179.9038 179.906 0.1308 0.2596 -178.3936 -179.9647 1.382 -7.0336 -162.7879 173.6125 17.8581 -134.0131 -8.6029 100.6876 45.3661 170.7763 -79.9332 122.402 -78.3989 -47.8151 137.2744 156.5823 -18.3283 59.0821 -62.9932 177.5923 -158.4522 77.6392 -40.3312 80.0332 -43.8755 -161.8458 -34.5305 -158.4392 83.5905 166.3536 48.5423 -70.1619 -72.1767 170.012 51.3078 42.3558 -75.4554 165.8404 14.0549 135.077 -106.8124 137.4492 -101.5286 16.582 -102.7589 18.2633 136.3739 -34.4929 -158.1418 84.0824 81.3198 -42.3291 -160.1049 -158.3624 77.9887 -39.7871 12.7244 135.706 -105.2857 -107.733 15.2486 134.2569 133.8053 -103.213 15.7953 -78.8056 46.3042 -138.753 131.9223 -107.7992 12.4851 -50.6408 69.6376 -170.078 -14.7684 164.0032 -9.6228 171.6144 -69.9987 46.8695 169.5743 108.837 -134.2948 -11.59 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05686 0.00016 0.00017 0.00080 0.00112 0.00187 0.00543 0.00666 0.00702 0.00741 0.00941 0.01176 0.01474 0.01509 0.01549 0.01643 0.01712 0.01868 0.01903 0.02088 0.02097 0.02251 0.02297 0.02344 0.02505 0.03004 0.03071 0.03212 0.03556 0.03632 0.03705 0.03753 0.03755 0.03861 0.03991 0.04323 0.04436 0.04477 0.04479 0.04947 0.04991 0.05186 0.05245 0.05416 0.05838 0.06007 0.06091 0.06234 0.06311 0.06684 0.07254 0.07905 0.07993 0.08030 0.08717 0.09012 0.09077 0.09119 0.09256 0.09579 0.10246 0.10356 0.10892 0.11063 0.11571 0.11757 0.12000 0.12136 0.12433 0.13113 0.13144 0.13627 0.14155 0.14670 0.15105 0.15261 0.15821 0.16163 0.17312 0.17549 0.18156 0.18502 0.19222 0.19736 0.20803 0.21190 0.22349 0.23123 0.23294 0.24243 0.24800 0.25773 0.26699 0.28768 0.29092 0.29814 0.30298 0.31131 0.32158 0.32916 0.33037 0.33152 0.33499 0.33530 0.33742 0.33992 0.34049 0.34155 0.34503 0.34641 0.34678 0.34783 0.34952 0.35155 0.35317 0.35342 0.35354 0.35785 0.36145 0.36367 0.38158 0.38851 0.41609 0.42808 0.45132 0.46529 0.46656 0.50674 0.53331 0.64483 0.80208 1.28028 R36 R5 D2 D5 R6 1 0.76867 -0.57231 0.09140 0.08687 0.08336 R39 D19 A72 D20 A7 Angle between quadratic step and forces= 84.20 degrees. 1 2 0.00011394 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.68265 2.64496 2.84816 2.66892 2.51495 3.96027 2.62335 2.06864 2.63983 2.06215 2.63628 3.58332 2.06163 2.32060 2.56275 2.93782 2.63468 3.83828 2.65955 2.08989 2.08543 2.07434 2.90167 2.92500 2.89872 2.07579 2.08106 2.87587 2.08547 2.08016 2.90376 2.07936 2.07611 2.07789 2.08148 2.53462 4.00498 3.96026 2.39562 2.38854 2.82489 2.07645 2.07247 2.06771 2.18967 2.70960 2.07329 2.07328 2.07353 2.07839 2.09768 2.10452 2.07537 2.05205 2.03661 1.86667 2.00044 1.27964 2.12951 2.08139 2.07175 2.05894 2.11142 2.11282 2.12541 2.08036 2.07741 2.09839 2.10107 2.08348 2.17960 2.11865 1.98488 1.98237 2.23414 1.99555 1.92102 1.94682 1.95468 1.86097 1.89700 1.89688 1.90624 1.88948 2.00336 2.00142 1.90044 1.90116 1.76263 1.85555 1.95713 1.88640 1.97153 1.92071 1.87134 1.80949 1.88663 1.98689 1.93635 1.97661 1.86715 1.84845 1.93142 1.94420 1.94661 1.93844 1.85644 1.83643 1.95913 1.91102 1.97736 1.92568 1.85484 2.81442 1.50851 1.62311 1.62400 1.53159 2.15801 2.05585 2.06913 1.83391 2.01549 1.89917 1.92300 1.95146 1.86532 1.90207 1.92056 1.92028 1.92140 1.91879 1.90014 1.90178 1.90113 3.15470 3.15559 3.13529 3.13521 3.22986 3.18659 3.10927 3.14331 -0.02826 2.26891 -2.54359 3.03651 -0.94951 0.52118 0.01271 3.13056 -3.05175 0.06610 -1.28543 2.87096 0.84099 1.77818 -0.34862 -2.37859 0.02791 3.13405 -2.34835 0.75779 2.55564 -0.62140 -2.23819 0.14996 2.09252 0.36523 -2.73028 -2.17669 1.01099 2.33688 -0.75863 -0.01090 3.12673 -3.11723 0.02040 -0.00560 3.13991 3.13995 0.00228 0.00453 -3.11356 -3.14098 0.02412 -0.12276 -2.84118 3.03011 0.31168 -2.33897 -0.15015 1.75733 0.79179 2.98061 -1.39510 2.13632 -1.36832 -0.83453 2.39589 2.73288 -0.31989 1.03118 -1.09944 3.09957 -2.76551 1.35506 -0.70391 1.39684 -0.76577 -2.82474 -0.60267 -2.76528 1.45893 2.90342 0.84722 -1.22456 -1.25972 2.96727 0.89549 0.73925 -1.31695 2.89446 0.24530 2.35754 -1.86423 2.39894 -1.77201 0.28941 -1.79348 0.31875 2.38017 -0.60201 -2.76009 1.46752 1.41930 -0.73878 -2.79436 -2.76395 1.36116 -0.69442 0.22208 2.36852 -1.83758 -1.88030 0.26614 2.34322 2.33534 -1.80141 0.27568 -1.37542 0.80816 -2.42170 2.30248 -1.88145 0.21791 -0.88385 1.21541 -2.96842 -0.25776 2.86240 -0.16795 2.99524 -1.22171 0.81803 2.95963 1.89956 -2.34389 -0.20228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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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2.51495 3.96028 2.62335 2.06864 2.63983 2.06215 2.63628 3.58332 2.06163 2.32060 2.56275 2.93782 2.63468 3.83828 2.65955 2.08989 2.08543 2.07434 2.90167 2.92500 2.89872 2.07579 2.08106 2.87587 2.08547 2.08016 2.90376 2.07936 2.07611 2.07789 2.08149 2.53462 4.00498 3.96026 2.39562 2.38854 2.82489 2.07645 2.07248 2.06771 2.18967 2.70960 2.07329 2.07328 2.07353 2.07839 2.09768 2.10452 2.07537 2.05205 2.03661 1.86667 2.00044 1.27964 2.12951 2.08139 2.07175 2.05894 2.11142 2.11282 2.12541 2.08036 2.07741 2.09839 2.10108 2.08348 2.17960 2.11865 1.98488 1.98238 2.23415 1.99556 1.92102 1.94682 1.95468 1.86097 1.89700 1.89688 1.90624 1.88948 2.00336 2.00142 1.90044 1.90116 1.76263 1.85555 1.95713 1.88640 1.97153 1.92071 1.87134 1.80949 1.88663 1.98689 1.93635 1.97661 1.86715 1.84845 1.93142 1.94420 1.94661 1.93844 1.85644 1.83643 1.95913 1.91102 1.97736 1.92568 1.85484 2.81442 1.50851 1.62311 1.62400 1.53159 2.15801 2.05585 2.06914 1.83391 2.01549 1.89919 1.92297 1.95147 1.86531 1.90210 1.92054 1.92027 1.92140 1.91881 1.90013 1.90178 1.90114 3.15471 3.15559 3.13528 3.13520 3.22987 3.18659 3.10922 3.14327 -0.02826 2.26891 -2.54359 3.03651 -0.94951 0.52118 0.01271 3.13055 -3.05175 0.06610 -1.28544 2.87096 0.84098 1.77817 -0.34862 -2.37860 0.02791 3.13405 -2.34835 0.75779 2.55564 -0.62141 -2.23817 0.14998 2.09253 0.36523 -2.73027 -2.17669 1.01099 2.33688 -0.75862 -0.01090 3.12673 -3.11723 0.02040 -0.00560 3.13991 3.13995 0.00228 0.00453 -3.11355 -3.14098 0.02412 -0.12275 -2.84121 3.03011 0.31166 -2.33895 -0.15013 1.75735 0.79181 2.98063 -1.39508 2.13628 -1.36833 -0.83452 2.39591 2.73286 -0.31990 1.03118 -1.09944 3.09957 -2.76552 1.35505 -0.70392 1.39684 -0.76577 -2.82475 -0.60268 -2.76529 1.45892 2.90342 0.84723 -1.22455 -1.25972 2.96727 0.89549 0.73925 -1.31694 2.89446 0.24531 2.35754 -1.86422 2.39895 -1.77201 0.28941 -1.79348 0.31876 2.38018 -0.60202 -2.76010 1.46751 1.41930 -0.73878 -2.79436 -2.76395 1.36116 -0.69442 0.22208 2.36852 -1.83758 -1.88030 0.26614 2.34322 2.33534 -1.80141 0.27568 -1.37544 0.80816 -2.42171 2.30274 -1.88121 0.21818 -0.88359 1.21564 -2.96815 -0.25775 2.86244 -0.16795 2.99520 -1.22124 0.81848 2.96004 1.90007 -2.34340 -0.20184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000855 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.778269e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 20 20 27 28 28 29 29 29 32 32 32 37 38 39 39 39 2 6 14 3 27 28 4 44 5 43 6 46 45 8 9 14 10 28 11 12 13 36 15 16 17 18 19 20 21 22 20 23 24 25 26 30 31 37 30 31 32 33 34 35 38 39 40 41 42 1.4196 1.3997 1.5072 1.4123 1.3309 2.0957 1.3882 1.0947 1.3969 1.0912 1.3951 1.8962 1.091 1.228 1.3561 1.5546 1.3942 2.0311 1.4074 1.1059 1.1036 1.0977 1.5355 1.5478 1.5339 1.0985 1.1012 1.5218 1.1036 1.1008 1.5366 1.1004 1.0986 1.0996 1.1015 1.3413 2.1193 2.0957 1.2677 1.264 1.4949 1.0988 1.0967 1.0942 1.1587 1.4339 1.0971 1.0971 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 6 1 1 1 3 3 27 2 2 4 3 3 5 4 4 6 1 1 5 8 8 9 7 7 10 9 10 10 10 12 12 13 1 1 1 7 7 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 2 2 2 9 31 30 30 31 27 28 29 29 29 33 33 34 38 38 38 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 27 28 28 28 28 29 29 29 30 31 32 32 32 32 32 32 39 39 39 39 39 39 6 14 14 3 27 28 27 28 28 4 44 44 5 43 43 6 46 46 5 45 45 9 14 14 10 28 28 11 12 13 36 13 36 36 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 30 9 31 37 37 31 32 32 29 29 33 34 35 34 35 35 40 41 42 41 42 42 119.0832 120.1884 120.58 118.91 117.5737 116.6893 106.9525 114.617 73.3181 122.0118 119.2551 118.7027 117.9688 120.9753 121.0555 121.7769 119.1957 119.027 120.2288 120.3826 119.3748 124.8819 121.3899 113.7251 113.5817 128.007 114.3368 110.0666 111.5448 111.9947 106.6255 108.6899 108.6832 109.2194 108.2595 114.7842 114.673 108.8871 108.9286 100.9914 106.3154 112.1355 108.0825 112.9601 110.0486 107.2197 103.6761 108.0961 113.8402 110.945 113.2515 106.9797 105.9085 110.6622 111.3944 111.5327 111.0642 106.3659 105.2197 112.2498 109.4933 113.2943 110.3333 106.2745 161.2545 86.4313 92.9974 93.0484 87.7537 123.6448 117.7916 118.5525 105.0753 115.4792 108.8142 110.1796 111.8106 106.8748 108.9803 110.0398 110.0238 110.0879 109.9387 108.8699 108.9638 108.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 A90 A91 A92 A93 2 9 28 37 2 9 28 28 28 37 38 28 28 37 37 31 38 39 37 31 38 31 37 10 36 31 37 10 -1 -1 -1 -1 -2 -2 -2 180.7512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8022 179.6386 179.6343 185.0573 182.5781 178.1481 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 6 6 6 14 14 14 2 2 14 14 2 2 2 6 6 6 1 1 27 27 28 28 1 3 28 1 1 3 3 27 27 2 2 44 44 3 3 43 43 4 4 46 46 8 8 14 14 8 8 8 9 9 9 7 28 7 7 10 10 9 9 9 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 2 2 37 9 9 9 31 31 31 31 32 30 32 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 6 6 6 6 14 14 14 14 14 14 3 3 3 3 3 3 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 28 28 28 28 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 31 31 39 39 39 39 39 39 30 30 31 31 32 32 32 32 32 3 27 28 3 27 28 5 45 5 45 7 15 16 7 15 16 4 44 4 44 4 44 30 30 30 9 31 9 31 9 31 5 43 5 43 6 46 6 46 1 45 1 45 10 28 10 28 1 15 16 1 15 16 11 11 2 37 2 37 12 13 36 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 29 29 29 40 41 42 40 41 42 27 27 28 28 33 34 35 33 34 -1.6191 129.9988 -145.7369 173.9794 -54.4028 29.8615 0.7281 179.3677 -174.8526 3.787 -73.6499 164.4938 48.1849 101.8819 -19.9743 -136.2832 1.5989 179.5677 -134.5505 43.4183 146.4274 -35.6038 -128.2388 8.592 119.8925 20.9262 -156.4333 -124.7151 57.9254 133.8933 -43.4661 -0.6248 179.1484 -178.6044 1.1688 -0.321 179.9038 179.906 0.1308 0.2596 -178.3936 -179.9647 1.382 -7.0336 -162.7879 173.6125 17.8581 -134.0131 -8.6029 100.6876 45.3661 170.7763 -79.9332 122.402 -78.3989 -47.8151 137.2744 156.5823 -18.3283 59.0821 -62.9932 177.5923 -158.4522 77.6392 -40.3312 80.0332 -43.8755 -161.8458 -34.5305 -158.4392 83.5905 166.3536 48.5423 -70.1619 -72.1767 170.012 51.3078 42.3558 -75.4554 165.8404 14.0549 135.077 -106.8124 137.4492 -101.5286 16.582 -102.7589 18.2633 136.3739 -34.4929 -158.1418 84.0824 81.3198 -42.3291 -160.1049 -158.3624 77.9887 -39.7871 12.7244 135.706 -105.2857 -107.733 15.2486 134.2569 133.8053 -103.213 15.7953 -78.8056 46.3042 -138.753 131.9223 -107.7992 12.4851 -50.6408 69.6376 -170.078 -14.7684 164.0032 -9.6228 171.6144 -69.9987 46.8695 169.5743 108.837 -134.2948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 521 A 490 A 490 867 521 111 111 3058.4090527023 46 46 46 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 Acetonitrile 35.688000 1.806874 0.000000 1.419595 0.000000 2.438943 1.412330 0.000000 2.835458 2.449584 1.388220 0.000000 2.423080 2.792305 2.386961 1.396939 0.000000 1.399655 2.430208 2.782957 2.439298 1.395059 0.000000 2.481279 3.162158 4.381395 4.982836 4.564213 3.418837 0.000000 3.513202 4.355697 5.522152 5.984057 5.392057 4.189862 1.228007 0.000000 2.776837 2.826213 3.906896 4.735041 4.685820 3.844819 1.356150 2.291710 0.000000 4.132789 4.122107 5.047176 5.851739 5.844606 5.077455 2.301260 2.633811 1.394214 0.000000 4.644118 4.484556 5.054817 5.717538 5.834544 5.350603 3.302698 3.624712 2.295870 1.407371 0.000000 4.632192 4.148756 4.508437 5.272793 5.648527 5.372032 3.806920 4.400137 2.577108 2.084924 1.105924 0.000000 4.463012 4.522754 4.976867 5.378078 5.325861 4.895982 3.311171 3.512877 2.613553 2.088516 1.103563 1.795300 0.000000 1.507182 2.537443 3.822337 4.339553 3.805502 2.525281 1.554625 2.431787 2.439784 3.704263 4.603384 4.867003 4.542018 0.000000 2.563134 3.866826 4.995533 5.191991 4.295168 2.904170 2.513974 2.727814 3.736175 4.813745 5.710806 6.141751 5.470283 1.535500 0.000000 2.571983 3.066456 4.440311 5.223346 4.918406 3.753756 2.524649 3.328990 3.134007 4.309767 5.427154 5.595516 5.631060 1.547846 2.379051 0.000000 3.812852 4.915922 6.189807 6.571196 5.775472 4.391942 3.111354 3.033246 4.357425 5.247237 6.383420 6.903301 6.319572 2.456438 1.533938 2.430010 0.000000 2.995709 4.367952 5.362613 5.372337 4.326299 2.987993 2.656428 2.525539 3.917334 4.819913 5.561644 6.112102 5.139862 2.198967 1.098460 3.355233 2.207750 0.000000 2.660833 3.964007 4.926571 4.955633 3.975085 2.685881 3.442809 3.797205 4.529167 5.721520 6.531731 6.846431 6.244574 2.149468 1.101248 2.787281 2.173457 1.770756 0.000000 3.799183 4.514984 5.897073 6.584287 6.090620 4.788161 2.972455 3.230276 3.895385 4.780710 6.054602 6.447964 6.250815 2.413649 2.450766 1.521843 1.536603 3.330249 3.061122 0.000000 2.724539 3.157270 4.376185 5.076571 4.785242 3.733885 3.469454 4.302138 4.029014 5.293054 6.314344 6.370788 6.465002 2.162148 2.710253 1.103584 2.860173 3.778156 2.668220 2.175922 0.000000 2.971201 2.968288 4.333030 5.354794 5.322587 4.319263 2.749626 3.681550 2.885091 3.960968 5.090427 5.130200 5.493056 2.232681 3.384160 1.100776 3.402600 4.266606 3.837789 2.202351 1.771758 0.000000 4.487950 5.610037 6.818906 7.110054 6.246188 4.906272 4.171458 4.107441 5.398978 6.337764 7.461549 7.949598 7.367505 3.304478 2.180572 3.097610 1.100351 2.832856 2.322950 2.193873 3.179534 4.114304 0.000000 4.521601 5.646418 6.922470 7.278909 6.433392 5.039266 3.277680 2.774360 4.573521 5.210302 6.351006 7.023171 6.256044 3.112610 2.188481 3.274932 1.098630 2.381366 2.999169 2.186694 3.882012 4.110644 1.760402 0.000000 4.644578 5.247997 6.603404 7.331413 6.884979 5.625129 4.047257 4.302490 4.870808 5.732842 7.038896 7.379938 7.300172 3.383460 3.324162 2.189130 2.215068 4.257343 3.702229 1.099570 2.447147 2.694456 2.390608 2.853723 0.000000 4.286809 4.887855 6.296926 7.074201 6.649681 5.357460 2.803772 2.855778 3.609320 4.208104 5.567349 6.056297 5.873167 2.846877 3.085603 2.155919 2.179595 3.740853 3.912373 1.101474 3.060920 2.426490 2.997876 2.331431 1.761000 0.000000 2.352759 1.330855 2.204984 3.397261 3.870441 3.481288 3.791543 5.003015 3.440577 4.695727 5.261405 4.862121 5.515570 3.017189 4.346853 2.836159 5.082540 5.088222 4.379002 4.349618 2.710196 2.464187 5.675659 5.923373 4.847172 4.774255 0.000000 3.013243 2.095686 2.975297 4.228488 4.718913 4.246969 3.058898 4.195987 2.031129 2.898846 3.399256 2.951116 3.939430 3.270911 4.805160 3.370227 5.430411 5.295480 5.282625 4.596398 3.904826 2.662810 6.314800 5.950491 5.306719 4.523767 2.135846 0.000000 4.401623 3.173353 3.446845 4.745789 5.600377 5.472989 5.483543 6.679886 4.810341 5.768248 6.232978 5.582177 6.735773 4.955995 6.318294 4.423386 6.833600 7.103137 6.365181 5.804989 4.260413 3.675138 7.391328 7.657064 6.068615 6.081546 2.071361 2.897232 0.000000 3.613280 2.636446 3.152167 4.320231 4.933971 4.658663 4.963225 6.147232 4.590958 5.752612 6.363104 5.877138 6.731443 4.131634 5.350632 3.528896 5.871640 6.208450 5.275501 4.946476 3.156333 3.006681 6.326846 6.781376 5.177306 5.411394 1.341264 3.012613 1.267706 0.000000 4.370135 3.057455 3.324585 4.700582 5.605744 5.485006 5.079311 6.250359 4.149326 4.906607 5.226597 4.488489 5.816862 4.905839 6.392186 4.600207 6.961327 7.046214 6.617085 5.945832 4.723913 3.753005 7.674116 7.652828 6.372237 6.026598 2.348782 2.119347 1.263961 2.231635 0.000000 5.811369 4.586840 4.631096 5.822523 6.787904 6.795430 6.963415 8.149847 6.279025 7.166776 7.586316 6.856897 8.132896 6.385221 7.685142 5.721913 8.126878 8.516638 7.643679 7.035351 5.423352 4.968108 8.591191 8.990285 7.140407 7.337020 3.474383 4.325298 1.494865 2.368304 2.374531 0.000000 6.007200 4.776978 4.532596 5.553583 6.601213 6.805673 7.483345 8.697705 6.838370 7.804517 8.115065 7.340224 8.553590 6.785138 8.023764 6.260653 8.605132 8.825365 7.855918 7.646700 5.839299 5.639580 9.013276 9.518612 7.777482 8.050613 3.788241 4.910768 2.121668 2.738008 3.013156 1.098813 0.000000 6.216789 5.141961 5.370271 6.534433 7.367876 7.243421 7.299110 8.444222 6.754523 7.675112 8.253299 7.614888 8.822155 6.615780 7.809831 5.725987 8.078813 8.728754 7.729477 6.914288 5.328428 4.996360 8.441619 8.974029 6.849811 7.263022 3.892204 4.911481 2.137399 2.609880 3.166322 1.096706 1.763455 0.000000 6.528096 5.231250 5.226770 6.461276 7.510296 7.550809 7.454738 8.619788 6.615509 7.327975 7.655291 6.850301 8.295916 7.071971 8.450822 6.440564 8.869461 9.239036 8.505021 7.713012 6.277219 5.578658 9.408415 9.665827 7.846006 7.884555 4.221515 4.604480 2.155755 3.277653 2.516457 1.094183 1.785136 1.795108 0.000000 5.715040 5.555392 6.115032 6.781692 6.905930 6.418416 4.152471 4.255181 3.226894 2.017334 1.097692 1.790460 1.794523 5.557674 6.594607 6.299635 7.134253 6.395713 7.478986 6.778984 7.243615 5.914150 8.229577 6.977499 7.735572 6.156178 6.260338 4.291642 7.079251 7.298053 6.006669 8.373501 8.958373 9.032977 8.339880 0.000000 5.000658 4.187201 4.907583 6.154884 6.707178 6.227130 4.203931 5.022045 2.995009 2.885976 3.315396 2.845823 4.287629 4.917567 6.375505 4.799166 6.687457 6.793433 7.042229 5.650059 5.513157 3.878834 7.647345 6.985554 6.263692 5.197883 4.059748 2.095677 3.992666 4.541052 2.921529 5.074951 5.885428 5.620612 4.927214 3.720306 0.000000 6.131015 5.343343 6.015168 7.250267 7.822854 7.346374 5.106879 5.766260 3.925531 3.466870 3.783132 3.371873 4.853945 5.957313 7.365077 5.782087 7.558571 7.746136 8.092070 6.473678 6.537489 4.835576 8.532830 7.757940 7.031848 5.886350 5.186149 3.254045 4.894317 5.557045 3.815026 5.789295 6.654782 6.297826 5.460673 3.863014 1.158723 0.000000 7.540261 6.775028 7.407658 8.628195 9.216708 8.743713 6.336727 6.843623 5.201829 4.500298 4.698908 4.369470 5.797671 7.291679 8.645363 7.071870 8.727122 8.988657 9.424641 7.613161 7.857215 6.117137 9.706525 8.827993 8.111315 6.912287 6.596977 4.687636 6.135093 6.880247 5.075225 6.849586 7.747784 7.311487 6.362298 4.462209 2.592568 1.433858 0.000000 8.091018 7.195429 7.641341 8.846548 9.565053 9.239326 7.105423 7.681527 5.880922 5.215894 5.169668 4.659165 6.231210 8.015184 9.426111 7.854296 9.619098 9.756436 10.155381 8.520926 8.575777 6.882344 10.598782 9.766057 9.031210 7.881202 7.029788 5.159726 6.364453 7.252880 5.251111 6.934583 7.765167 7.489430 6.312378 4.913994 3.143130 2.082541 1.097137 0.000000 8.021533 7.271957 7.997533 9.276210 9.847763 9.299245 6.794587 7.285908 5.770710 5.167160 5.578792 5.311725 6.680874 7.655501 8.970389 7.221625 8.887292 9.404279 9.739556 7.656143 7.973100 6.221947 9.810939 9.001019 8.017050 6.933902 6.919374 5.183173 6.309224 7.043299 5.392612 6.896113 7.873621 7.209504 6.387612 5.379851 3.144579 2.083333 1.097135 1.784943 0.000000 7.818005 7.204636 7.885607 9.024690 9.500583 8.967013 6.331800 6.656797 5.260099 4.306484 4.440316 4.318077 5.522364 7.468122 8.731478 7.378805 8.783855 8.962204 9.594151 7.778045 8.261294 6.514327 9.803495 8.750776 8.343710 6.977886 7.180229 5.158159 6.970618 7.613339 5.886601 7.801821 8.683042 8.269150 7.375498 3.973011 3.138458 2.081583 1.097263 1.786093 1.785678 0.000000 3.926689 3.439800 2.162703 1.091241 2.171410 3.429023 6.025392 7.008903 5.690726 6.719871 6.424947 5.878775 6.057044 5.430467 6.250852 6.287437 7.647051 6.385860 5.962359 7.666292 6.092984 6.373185 8.156192 8.353183 8.391971 8.156434 4.261391 5.058006 5.297288 5.013783 5.251631 6.187836 5.758253 6.971090 6.764783 7.445517 6.868235 7.916759 9.250541 9.356845 9.937994 9.675766 0.000000 3.430123 2.168894 1.094678 2.141296 3.378316 3.877493 5.144858 6.319047 4.448974 5.454163 5.363787 4.624402 5.432854 4.701686 5.974532 5.113724 7.073067 6.389864 5.931505 6.607815 5.037603 4.801561 7.714386 7.813240 7.245896 6.944302 2.494063 3.088197 2.994812 3.079142 2.795679 3.984972 3.813927 4.865639 4.452336 6.353663 4.759889 5.793811 7.127852 7.225811 7.714011 7.711861 2.475780 0.000000 2.166531 3.425969 3.873445 3.417305 2.151632 1.090970 3.616225 4.100038 4.347053 5.493493 5.832011 6.030802 5.270485 2.742441 2.518489 4.045858 4.039648 2.339887 2.217121 4.777529 4.050427 4.806734 4.451096 4.586887 5.619345 5.380634 4.398955 5.096671 6.440278 5.547285 6.475290 7.769017 7.801726 8.142195 8.551769 6.844671 6.993053 8.082084 9.450117 10.014593 9.988842 9.587224 4.315976 4.968016 0.000000 4.164249 4.688453 4.140159 2.851539 1.896209 2.847619 6.085272 6.690129 6.350820 7.398066 7.243330 7.132594 6.534314 5.362480 5.439368 6.558797 6.951096 5.219633 4.961060 7.561952 6.359992 7.099072 7.267698 7.520618 8.342575 8.171663 5.729188 6.582092 7.398128 6.709816 7.440199 8.485047 8.160908 9.059688 9.223613 8.252387 8.519306 9.609089 10.975241 11.291303 11.657335 11.193752 2.973446 4.992747 2.936894 0.000000 C17H21BrN2O4Pd 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 0 0 0 0 0 482.51689999999985 AuxInfo=1/0/N:11,17,20,3,2,4,15,16,6,1,5,7,14,46,9,8,10;39,38,37;32,29,30,31;28/E:(2,3)(7,8);;(3,4);/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15-1,16.1;2.2,3.1;2.3,3.1,4-1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHHPdC3O1OCHHHHN2C2CHHHHHHBr/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2079760 0.1060398 0.0935552 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= 516 516 516 516 516 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -3771.67565508212 -3771.67565508205 0.000000000073 -3771.67565508204 0.000000000006 -3771.67565508 3 3.679770671473e+03 -1.503791436525e+04 4.528064727453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146930108 LenY= 2146658146 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 14150 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= 820000000 NMat= 138 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 6.93D+02 1.37D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 1.89D+02 2.43D+00. 138 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 2.59D+00 1.75D-01. 138 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 3.72D-02 2.50D-02. 138 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 9.50D-05 5.69D-04. 108 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 9.94D-08 2.69D-05. 20 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 8.49D-11 5.98D-07. 3 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 9.45D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 821 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 393.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.054 13.441 394.707 -1.545 -16.578 303.733 617.488 22.779 552.455 -4.730 -40.640 387.566 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) PT104448.700S 2023-10-19T09:55:15.000 -482.07769 -62.35560 -56.07987 -56.07589 -56.07557 -18.99885 -18.97532 -18.97046 -18.92270 -14.21478 -14.21455 -10.17990 -10.13621 -10.13276 -10.12325 -10.09668 -10.09542 -10.08613 -10.07986 -10.07644 -10.07521 -10.07271 -10.06677 -10.05950 -10.05408 -10.04667 -10.04633 -10.04383 -8.69923 -6.47781 -6.46312 -6.46205 -3.40269 -2.54847 -2.54525 -2.54455 -2.53337 -2.53335 -2.10498 -2.10364 -2.06599 -1.04238 -1.03848 -0.96280 -0.95323 -0.88640 -0.84031 -0.80712 -0.77929 -0.76606 -0.73166 -0.72696 -0.69834 -0.68897 -0.66403 -0.66122 -0.62248 -0.57865 -0.56677 -0.54270 -0.51734 -0.51273 -0.49334 -0.48632 -0.48514 -0.46282 -0.45361 -0.44012 -0.43663 -0.43223 -0.42849 -0.42697 -0.42489 -0.42179 -0.41911 -0.41702 -0.40696 -0.40350 -0.38614 -0.38189 -0.37647 -0.36699 -0.36006 -0.35475 -0.35159 -0.34486 -0.34070 -0.33874 -0.33207 -0.33058 -0.31583 -0.30991 -0.30582 -0.30220 -0.30018 -0.29644 -0.28999 -0.28351 -0.27798 -0.27054 -0.26849 -0.26052 -0.25456 -0.24784 -0.23705 -0.23402 -0.22340 -0.21422 -0.20556 -0.19452 -0.17920 -0.11133 -0.04901 -0.04294 -0.01968 -0.01542 -0.01173 -0.00708 0.02240 0.04112 0.04622 0.06234 0.06529 0.07469 0.08784 0.09419 0.10190 0.11078 0.11191 0.11734 0.12273 0.13221 0.13366 0.13668 0.14164 0.14225 0.14576 0.14816 0.15109 0.15506 0.15873 0.16022 0.16390 0.17533 0.17842 0.18096 0.19006 0.19931 0.20709 0.20938 0.22000 0.22602 0.23353 0.23815 0.24874 0.25821 0.26869 0.27259 0.28927 0.29040 0.30371 0.31114 0.31298 0.32412 0.33456 0.34845 0.36622 0.37556 0.40050 0.40208 0.40729 0.41888 0.42762 0.43524 0.43946 0.44495 0.45550 0.45654 0.46095 0.46380 0.47007 0.47364 0.47957 0.48161 0.48632 0.48882 0.49454 0.49895 0.50543 0.51300 0.51572 0.52412 0.52588 0.53163 0.53757 0.54676 0.54922 0.55515 0.56189 0.56948 0.57241 0.57687 0.58327 0.58715 0.59012 0.59243 0.59765 0.60491 0.60545 0.61230 0.61554 0.62103 0.62175 0.62745 0.63132 0.63591 0.63860 0.64074 0.64224 0.65056 0.65229 0.65320 0.65968 0.66177 0.66702 0.66759 0.67072 0.67585 0.67980 0.68698 0.69119 0.69400 0.69909 0.70341 0.71106 0.71253 0.71956 0.72201 0.73348 0.74031 0.74560 0.75357 0.76153 0.76440 0.78074 0.79369 0.80163 0.80409 0.82158 0.83530 0.84165 0.84249 0.86559 0.87640 0.88747 0.91239 0.91851 0.93358 0.93790 0.94541 0.94949 0.96464 0.97621 0.98560 0.99732 1.01234 1.02057 1.03516 1.04797 1.06539 1.07551 1.08088 1.09513 1.11644 1.12644 1.13025 1.13506 1.14731 1.15538 1.16425 1.17919 1.19026 1.19649 1.20229 1.21654 1.23558 1.24409 1.25057 1.26211 1.27219 1.27922 1.29570 1.30578 1.32119 1.32977 1.33237 1.35939 1.36457 1.37338 1.38710 1.40943 1.41112 1.42401 1.45040 1.45614 1.47037 1.48190 1.48673 1.50809 1.50952 1.51578 1.52710 1.53187 1.54714 1.55344 1.55580 1.57456 1.58403 1.59193 1.60148 1.61239 1.62968 1.63888 1.65092 1.67350 1.68847 1.69771 1.70187 1.71089 1.71565 1.73230 1.73774 1.74069 1.74355 1.74556 1.74858 1.74903 1.76324 1.76509 1.77005 1.78058 1.78164 1.79313 1.79704 1.80749 1.81319 1.81535 1.82681 1.83119 1.83672 1.84612 1.84782 1.86087 1.86632 1.88100 1.88270 1.89260 1.90401 1.92079 1.92188 1.93465 1.94362 1.95229 1.96061 1.97584 1.99105 1.99463 2.00706 2.02423 2.02630 2.04098 2.05618 2.06152 2.07155 2.07284 2.08764 2.09146 2.11356 2.12138 2.12702 2.14725 2.16466 2.17676 2.18672 2.19144 2.20585 2.21378 2.21718 2.24172 2.24636 2.25865 2.26579 2.26950 2.27361 2.27632 2.29998 2.31837 2.32854 2.33529 2.35083 2.36190 2.36614 2.36964 2.37248 2.38462 2.39117 2.40370 2.41138 2.42375 2.43431 2.43553 2.44087 2.44648 2.46177 2.46930 2.48379 2.49010 2.50521 2.51627 2.53073 2.55142 2.56683 2.58791 2.60259 2.61617 2.64962 2.65865 2.66446 2.67474 2.68839 2.69172 2.70189 2.70450 2.72627 2.73843 2.74210 2.76474 2.76735 2.77714 2.79352 2.80784 2.81409 2.81785 2.82271 2.83118 2.84465 2.85736 2.86733 2.87742 2.89111 2.89712 2.90397 2.92488 2.93998 2.95585 2.96678 2.98030 2.98896 3.01269 3.01868 3.02260 3.03043 3.04971 3.06091 3.07560 3.08131 3.09235 3.10476 3.11967 3.12940 3.14984 3.21176 3.21655 3.23305 3.33849 3.36266 3.42221 3.48783 3.49664 3.52674 3.53267 3.53687 3.55567 3.66809 3.68219 3.68974 3.75948 3.77354 3.89316 51.52125 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 42 43 44 45 46 C C C C C C C O N O C H H C C C C H H C H H H H H H H Pd C O O C H H H H N C C H H H H H H Br 0.098612 -0.321771 -0.010953 -0.023751 -0.038297 -0.034973 0.375985 -0.362450 -0.300738 -0.325474 0.114752 0.053855 0.058916 -0.446538 0.070655 0.003965 -0.034196 0.037554 0.039380 -0.039454 0.054831 0.060585 0.043597 0.036684 0.050429 0.041237 0.349811 0.398357 0.302004 -0.396572 -0.434226 -0.092597 0.102572 0.092200 0.079095 0.068407 -0.064916 -0.120955 -0.038258 0.136843 0.137070 0.135975 0.062620 0.076004 0.048157 -0.044033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 15 16 17 20 28 29 30 31 32 37 38 39 46 C C C C C C C O N O C C C C C C Pd C O O C N C C Br 0.098612 0.028040 0.065051 0.038869 -0.038297 0.013184 0.375985 -0.362450 -0.300738 -0.325474 0.295930 -0.446538 0.147589 0.119380 0.046085 0.052211 0.398357 0.302004 -0.396572 -0.434226 0.181270 -0.064916 -0.120955 0.371630 -0.044033 0.00000 -3.62090944e+00 -2.50812480e+00 -7.01080920e-01 4.82054360e+02 1.34414632e+01 3.94707234e+02 -1.54533549e+00 -1.65778942e+01 3.03732709e+02 -1610.5969 -5.7971 -0.0081 -0.0052 -0.0019 4.7888 6.4669 21.9663 30.5240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1610.5969 21.9109 30.3326 35.7112 40.0197 45.5873 49.4801 61.5210 65.8312 74.6300 81.3083 102.5757 112.1885 118.0815 127.3365 136.1418 153.1779 165.3867 178.8174 199.2265 204.4628 208.8457 214.3896 218.7838 233.8692 250.3695 263.5927 293.1465 301.2873 314.5323 330.4910 347.8135 388.6041 398.3644 415.4309 420.3795 432.3580 469.6075 511.4359 514.2256 548.8812 569.7156 597.3373 626.8558 649.9440 658.2661 699.4725 717.3510 751.1554 770.8708 783.5405 818.7739 824.2943 872.0762 895.4398 916.8141 935.7696 965.3382 976.3406 978.5046 993.2732 994.7766 1003.5952 1012.6176 1014.7749 1018.3436 1021.5719 1029.9745 1038.3672 1046.3680 1065.8215 1079.7975 1098.5224 1108.8285 1128.0906 1157.5648 1160.4550 1193.0935 1200.0845 1215.5378 1232.5106 1248.1223 1257.5105 1269.0118 1299.0358 1317.9162 1326.9198 1339.2240 1341.4105 1346.7206 1358.1116 1363.6911 1385.6832 1387.1879 1395.9180 1409.6472 1416.1464 1416.8933 1423.9192 1429.4512 1431.6705 1437.6783 1438.1958 1454.0477 1454.2076 1478.9159 1505.8913 1592.2106 1621.1430 1656.1747 1740.5405 2396.0135 2980.4887 3034.9291 3051.6115 3053.6352 3062.0957 3063.7118 3066.0498 3082.9423 3112.8098 3119.0382 3129.2613 3139.5700 3161.6203 3167.2314 3179.1417 3192.4565 3193.4109 3202.3765 3206.0821 3212.1572 1.0983 5.1600 4.9795 4.7524 3.7928 1.1455 1.0308 4.7522 3.9940 4.0929 4.2925 5.4491 4.0538 4.7844 2.6598 4.3529 6.8666 5.6642 4.1290 2.0927 3.4594 3.3327 3.7107 4.8107 3.9981 4.2929 5.5206 6.2588 6.5908 4.5527 2.9706 4.6176 5.7728 7.5096 4.5703 5.1016 4.3976 3.4381 4.9586 3.6271 4.6013 3.5187 2.8306 2.6415 3.6635 5.8545 5.5839 5.5408 3.1272 2.5734 2.1949 1.4146 1.7993 2.9768 1.6851 2.6068 2.8148 2.8345 2.7700 1.5252 2.6014 2.8797 5.6641 1.5097 1.5069 2.1069 1.6943 3.5488 1.9592 1.8185 4.6362 1.5882 1.9151 1.4615 1.7598 1.3272 1.7748 1.7281 1.6603 1.4356 1.4245 1.5820 1.6118 1.6475 1.3325 1.6737 1.9816 1.3958 1.6046 2.1261 1.3439 2.0238 1.0342 1.0342 1.1568 3.1826 1.0445 1.1185 1.1010 1.1123 1.1026 1.9000 1.1304 1.1233 1.0742 2.7982 4.2606 7.4035 6.3753 7.3236 12.5127 12.6125 1.0345 1.0646 1.0641 1.0649 1.0369 1.0389 1.0674 1.1057 1.1027 1.1049 1.1044 1.1041 1.1036 1.0898 1.1021 1.1052 1.1051 1.0959 1.0921 1.1079 1.6785 0.0015 0.0027 0.0036 0.0036 0.0014 0.0015 0.0106 0.0102 0.0134 0.0167 0.0338 0.0301 0.0393 0.0254 0.0475 0.0949 0.0913 0.0778 0.0489 0.0852 0.0856 0.1005 0.1357 0.1288 0.1585 0.2260 0.3169 0.3525 0.2654 0.1912 0.3291 0.5136 0.7021 0.4647 0.5312 0.4843 0.4467 0.7642 0.5651 0.8167 0.6729 0.5951 0.6116 0.9118 1.4947 1.6096 1.6799 1.0396 0.9010 0.7939 0.5587 0.7203 1.3339 0.7961 1.2910 1.4522 1.5563 1.5557 0.8604 1.5121 1.6790 3.3612 0.9121 0.9143 1.2873 1.0418 2.2181 1.2446 1.1731 3.1030 1.0911 1.3616 1.0587 1.3195 1.0478 1.4081 1.4494 1.4089 1.2498 1.2749 1.4520 1.5017 1.5632 1.3248 1.7128 2.0557 1.4750 1.7011 2.2719 1.4605 2.2174 1.1700 1.1725 1.3281 3.7261 1.2341 1.3230 1.3152 1.3391 1.3316 2.3138 1.3776 1.3993 1.3384 3.6059 5.6926 11.0583 9.8717 11.8355 22.3341 42.6607 5.4147 5.7773 5.8385 5.8503 5.7285 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