Gaussian 16 GINC-CYRO FEDERICA Molecule Name ES64L-G16RevC.02 28-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt ##p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=tightscrf=(cpcm,solvent=water,read) iop(7/90=-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 0 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;22,25,28,31,24,27,23,30,20,19;35;26,29,32,21;36;39;42/E:3*(3,4);(2,3,4)(5,6);;(1,2,3);;;/CRV:2*2.3,3.1,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;1.1,2-1,3.1;;;/rA:48nCC3O1O1HHCC3OO1HHCC3O1O1HHP4P4PCOOOO1O1O1OOO1O1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;;;;;s19s22;s19;s20;s21;s19;s20;s21;s19s20;s20;s21;s22;s22;s9s24s25s29;s35;s36;s36;;s39;s39;s35;s42;s42;s22;s7;s13;s1;/rC:124.8994,62.3596,122.2762;126.2335,62.123,122.965;126.2045,61.1058,123.8295;127.2113,62.8313,122.7774;124.5754,63.3866,122.4842;124.1391,61.6592,122.6272;129.0308,55.0664,123.7952;129.5972,55.9067,122.6836;128.7925,56.3816,121.83;130.8563,56.0503,122.6551;129.3757,55.4574,124.7608;129.4606,54.0599,123.7099;130.5808,59.0693,124.7296;129.2471,59.6484,124.2418;129.0266,59.5312,122.9917;128.4798,60.2262,125.0555;131.3625,59.8209,124.5498;130.8423,58.1939,124.1288;128.9845,57.2369,116.7551;127.9587,54.6327,118.0311;126.4065,58.6311,120.4566;130.9518,55.596,116.222;130.0123,56.521,115.6749;129.8451,57.5545,117.9882;128.795,55.0858,119.288;126.1582,60.1138,120.582;128.3191,58.3579,116.0115;128.704,53.6002,117.1973;127.7646,58.2279,119.8687;127.9047,56.0837,117.0822;126.499,54.3692,118.3339;125.2525,57.6838,120.2766;130.4938,54.9375,116.9613;131.8106,56.1227,116.6574;129.3843,56.9678,119.8678;131.239,55.5914,119.9535;131.2541,55.4805,120.9269;130.4835,55.0302,119.6229;126.8788,58.2099,122.3139;127.5629,58.8991,122.5904;127.4367,57.39,122.2219;130.6634,58.3132,121.03;130.0633,58.8138,121.6381;130.9906,57.5914,121.6168;131.2841,54.9829,115.4104;127.9657,54.9693,123.8249;130.6312,58.7978,125.7639;125.0137,62.2413,121.2189;/R:/0/N:7,22,8,35,10,36,42,26,32,28,31,27,23,9,29,25,24,30,21,20,19;1,2,3,4;13,14,15,16;39/E:(6,7)(8,9)(10,11);2*(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,12.1,20.4,21.4;2*2.3,3.1,4.1; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-3353825.inp" -scrdir="/tmp/" chk=cluster_model_staffetta_prot_ener_opt_freq_prod_deprot.chk nproc=16 mem=64GB ##p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=tight scrf=(c 1/7=10,18=20,19=15,26=6,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2103,71=1,72=1,74=-5,75=-7/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,90=-1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2105,71=1,72=1,74=-5,75=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1,90=-1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Molecule Name Symbolic Z-matrix: Charge = -5 Multiplicity = 1 C -1 124.89943 62.35956 122.27618 C 0 126.2335 62.12299 122.96497 O 0 126.20446 61.1058 123.82953 O 0 127.21134 62.83132 122.77739 H 0 124.57544 63.38657 122.48419 H 0 124.13914 61.65919 122.62722 C -1 129.03082 55.06644 123.79515 C 0 129.59722 55.90671 122.68364 O 0 128.79246 56.38162 121.83005 O 0 130.85631 56.05025 122.65506 H 0 129.37569 55.4574 124.76077 H 0 129.46064 54.05989 123.70991 C -1 130.58081 59.06928 124.72957 C 0 129.24714 59.6484 124.24184 O 0 129.02656 59.53124 122.99167 O 0 128.4798 60.22624 125.05546 H 0 131.36253 59.82088 124.54976 H 0 130.84227 58.19391 124.12876 P 0 128.98451 57.2369 116.75508 P 0 127.9587 54.63271 118.03107 P 0 126.40653 58.63108 120.4566 C -1 130.9518 55.59599 116.22199 O 0 130.0123 56.52096 115.67495 O 0 129.84506 57.55445 117.98822 O 0 128.79495 55.08576 119.28804 O 0 126.15821 60.11377 120.58203 O 0 128.31913 58.35793 116.01146 O 0 128.70396 53.60019 117.19734 O 0 127.7646 58.22793 119.86868 O 0 127.90469 56.08369 117.08222 O 0 126.49898 54.36919 118.33393 O 0 125.25248 57.68378 120.27656 H 0 130.49379 54.93749 116.96128 H 0 131.81058 56.1227 116.65737 Mg -1 129.38435 56.96784 119.86781 O 0 131.23898 55.59143 119.95346 H 0 131.25406 55.48053 120.92686 H 0 130.48346 55.03024 119.62294 O 0 126.87878 58.20992 122.3139 H 0 127.56295 58.8991 122.59037 H 0 127.4367 57.38998 122.22186 O 0 130.66343 58.31323 121.03001 H 0 130.06331 58.81377 121.63806 H 0 130.99058 57.59139 121.61679 H -1 131.28411 54.9829 115.4104 H -1 127.9657 54.96925 123.82492 H -1 130.63119 58.79783 125.76391 H -1 125.01371 62.2413 121.21887 Add virtual bond connecting atoms H40 and O15 Dist= 3.11D+00. Add virtual bond connecting atoms H38 and O25 Dist= 3.25D+00. Add virtual bond connecting atoms H37 and O10 Dist= 3.52D+00. Add virtual bond connecting atoms H41 and O9 Dist= 3.28D+00. Add virtual bond connecting atoms H43 and O15 Dist= 3.50D+00. Add virtual bond connecting atoms H44 and O10 Dist= 3.52D+00. Add virtual bond connecting atoms H48 and O26 Dist= 4.72D+00. 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 1 1 1 2 2 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 25 25 26 29 36 36 39 39 42 42 2 5 6 3 4 8 11 12 9 10 41 37 44 14 17 18 15 16 40 43 23 24 27 30 25 28 30 31 26 29 32 39 23 33 34 35 35 38 48 35 37 38 40 41 43 44 1.5199 1.0968 1.0917 1.3353 1.2219 1.5041 1.0974 1.0978 1.2656 1.2676 1.7345 1.8627 1.8631 1.5336 1.0992 1.0934 1.2749 1.2588 1.644 1.8498 1.654 1.5369 1.5008 1.6134 1.5762 1.522 1.7345 1.5139 1.5086 1.5338 1.5039 1.9621 1.4274 1.0908 1.0975 2.0222 2.0557 1.7223 2.4984 2.0522 0.9798 0.9975 1.0097 0.996 0.9902 0.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 2 5 5 6 1 1 3 8 8 8 11 11 12 7 7 9 8 8 8 37 14 14 14 17 17 18 13 13 15 14 14 40 23 23 23 24 24 27 25 25 25 28 28 30 26 26 26 29 29 32 23 23 23 33 33 34 19 19 20 20 35 21 21 19 24 24 25 37 10 25 21 21 40 15 9 43 10 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 24 25 25 25 26 29 30 35 35 35 36 37 38 39 39 39 40 41 42 44 48 5 6 48 6 48 48 3 4 4 11 12 46 12 46 46 9 10 10 41 37 44 44 17 18 47 18 47 47 15 16 16 40 43 43 24 27 30 27 30 30 28 30 31 30 31 31 29 32 39 32 39 39 33 34 45 34 45 45 22 35 35 38 38 48 35 20 25 29 29 38 36 36 40 41 41 39 39 44 42 26 108.6066 111.4512 109.6844 109.5129 108.8095 108.7369 113.1348 122.8613 123.9446 109.4441 107.9025 116.4986 105.7796 108.7074 107.9768 117.9424 116.9994 125.0233 124.2508 101.443 100.2431 73.7736 107.9515 109.6037 116.3556 106.7061 107.3341 108.4601 115.317 119.8599 124.7863 115.3876 131.0138 99.8576 105.3951 105.977 103.8231 119.437 111.0856 109.7335 111.8408 102.258 113.7061 106.4442 117.6204 103.0038 115.8458 120.1815 99.8967 117.9057 95.3536 99.3703 111.997 110.8591 106.5592 110.4508 107.3701 109.4422 116.0542 123.9365 129.8049 131.7536 72.1562 158.9974 149.3629 133.4734 93.9432 90.1202 109.6332 106.0908 152.1089 142.0795 106.0074 102.9465 101.985 158.8322 159.6042 101.871 155.9536 113.2605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 15 15 43 43 42 42 7 7 -1 -2 171.6152 estimate D2E/DX2|estimate D2E/DX2 185.2837 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 5 5 6 6 48 48 2 5 6 11 11 12 12 46 46 7 10 7 7 9 9 8 8 44 8 37 17 17 18 18 47 47 13 13 16 16 14 43 14 40 24 27 30 23 27 30 23 24 27 28 28 30 30 31 31 25 28 31 29 32 39 26 32 39 26 26 29 29 32 32 33 34 45 19 19 20 20 38 38 20 35 21 21 21 38 37 21 41 21 40 43 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 24 24 25 25 25 25 25 25 26 29 29 36 36 39 39 39 39 42 2 2 2 2 2 2 48 48 48 8 8 8 8 8 8 9 9 10 10 10 10 41 37 37 44 44 14 14 14 14 14 14 15 15 15 15 40 40 42 42 23 23 23 24 24 24 30 30 30 25 25 25 25 25 25 30 30 30 26 26 26 29 29 29 39 39 39 39 39 39 23 23 23 35 35 35 35 35 35 38 38 48 35 35 37 38 40 40 41 41 44 3 4 3 4 3 4 26 26 26 9 10 9 10 9 10 41 41 37 44 37 44 39 36 36 42 42 15 16 15 16 15 16 40 43 40 43 39 39 44 44 22 22 22 35 35 35 20 20 20 35 38 35 38 35 38 19 19 19 48 48 48 35 35 35 40 41 40 41 40 41 19 19 19 25 29 24 29 24 29 36 36 1 24 25 10 25 15 15 9 9 10 121.7594 -55.5411 1.0318 -176.2687 -119.4402 63.2593 50.336 169.0111 -71.7702 -127.199 54.8427 118.1494 -59.8088 -3.4152 178.6265 56.763 -125.4586 125.338 -159.3254 -52.4593 22.8772 105.1358 70.1855 -27.287 -9.3727 89.6821 82.8979 -94.9995 -32.9609 149.1417 -156.4359 25.6667 129.8492 -1.7472 -52.3712 176.0325 -98.5782 46.4803 36.0415 -98.3451 40.4866 168.0093 -76.3876 -126.4123 114.6927 -14.5873 74.4766 -38.3463 -172.6058 123.8336 21.7588 10.3074 -91.7673 -99.9897 157.9356 39.7889 -77.6674 157.981 -173.0079 34.9477 -72.0696 141.3862 -65.9079 37.6645 -48.3356 -155.0509 69.1047 -37.6106 -171.4305 81.8542 43.251 -80.611 160.3822 42.0718 -67.6188 -40.7062 50.8308 89.2642 -179.1988 131.2758 3.3862 60.8646 160.3618 66.1318 -99.3221 89.3477 -107.7195 -0.3116 70.9412 -38.8175 67.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 82 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00047 0.00079 0.00195 0.00269 0.00343 0.00432 0.00457 0.00641 0.00816 0.00903 0.00998 0.01465 0.01793 0.01930 0.02192 0.02325 0.02656 0.02787 0.03005 0.03213 0.03621 0.04064 0.04080 0.04318 0.04454 0.04933 0.05200 0.05622 0.05751 0.06081 0.06288 0.06473 0.07155 0.07383 0.07559 0.07723 0.08038 0.08168 0.08411 0.08710 0.09085 0.09342 0.09689 0.10589 0.10773 0.11294 0.11475 0.11828 0.11924 0.11987 0.12404 0.12730 0.13323 0.14023 0.14419 0.14534 0.14835 0.15350 0.15419 0.15973 0.15993 0.16015 0.16023 0.16173 0.16361 0.16657 0.17137 0.17204 0.17558 0.18264 0.18687 0.19308 0.20893 0.21440 0.22000 0.22670 0.24618 0.26580 0.27837 0.28632 0.29332 0.30554 0.31503 0.31960 0.33571 0.33922 0.33957 0.34005 0.34234 0.34311 0.34643 0.35135 0.36684 0.39628 0.40080 0.41719 0.43118 0.47050 0.47635 0.48593 0.49523 0.50400 0.53887 0.54616 0.61259 0.62255 0.66691 0.69871 0.70781 0.72183 0.72553 0.75058 0.75781 0.76484 0.79232 0.92257 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.88564807e-11 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000050 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.115741e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 25 25 26 29 36 36 39 39 42 42 2 5 6 3 4 8 11 12 9 10 41 37 44 14 17 18 15 16 40 43 23 24 27 30 25 28 30 31 26 29 32 39 23 33 34 35 35 38 48 35 37 38 40 41 43 44 1.5542 1.097 1.0949 1.2647 1.266 1.5015 1.0973 1.0979 1.2633 1.2686 1.7624 1.8344 1.8882 1.5349 1.0963 1.0959 1.2893 1.2437 1.566 1.8147 1.6555 1.5364 1.5011 1.6138 1.5741 1.5236 1.7359 1.514 1.5054 1.5387 1.506 1.9257 1.427 1.0897 1.098 2.0313 2.082 1.7151 2.6401 2.026 0.9819 0.9975 1.034 0.9932 0.9939 0.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 3 8 8 8 11 11 12 7 7 9 8 8 8 37 14 14 14 17 17 18 13 13 15 14 14 40 23 23 23 24 24 27 25 25 25 28 28 30 26 26 26 29 29 32 23 23 23 33 33 34 19 19 20 20 35 21 21 19 24 24 25 37 10 25 21 21 40 15 9 43 10 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 24 25 25 25 26 29 30 35 35 35 36 37 38 39 39 39 40 41 42 44 48 5 6 48 6 48 48 3 4 4 11 12 46 12 46 46 9 10 10 41 37 44 44 17 18 47 18 47 47 15 16 16 40 43 43 24 27 30 27 30 30 28 30 31 30 31 31 29 32 39 32 39 39 33 34 45 34 45 45 22 35 35 38 38 48 35 20 25 29 29 38 36 36 40 41 41 39 39 44 42 26 110.3192 112.0108 111.6222 108.5221 105.8433 108.2825 117.4299 116.0725 126.4964 108.8808 108.37 116.7886 106.0633 107.9749 108.2551 117.5268 117.3143 125.1484 122.1641 103.0393 99.1264 72.9588 111.0402 109.7218 108.3472 107.661 110.4726 109.5897 115.8239 118.4776 125.6928 108.252 122.3061 101.1666 105.3486 105.8135 103.4543 119.4413 111.5014 109.7816 111.9919 101.8924 114.1635 106.4193 117.1411 103.237 115.337 120.4078 100.8698 117.2055 96.4539 99.2609 112.2655 110.8411 106.3368 110.4619 107.2997 109.4593 115.8488 124.0926 129.95 134.1925 71.8308 169.1004 146.4262 132.8822 92.0725 90.0942 110.5467 105.6859 155.0718 143.4504 109.5392 102.7535 100.7283 163.3006 153.7098 101.994 155.4464 111.8826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 15 43 42 7 -1 168.5397 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 6 6 48 48 2 5 6 11 11 12 12 46 46 7 10 7 7 9 9 8 8 44 8 37 17 17 18 18 47 47 13 13 16 16 14 43 14 40 24 27 30 23 27 30 23 24 27 28 28 30 30 31 31 25 28 31 29 32 39 26 32 39 26 26 29 29 32 32 33 34 45 19 19 20 20 38 38 20 35 21 21 21 38 37 21 41 21 40 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 24 24 25 25 25 25 25 25 26 29 29 36 36 39 39 39 39 2 2 2 2 2 2 48 48 48 8 8 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-148.3675 61.8183 -45.8017 146.2113 -62.9704 40.9311 -55.2568 -161.6872 62.1471 -44.2832 -178.8653 74.7044 42.2206 -81.8393 159.2764 43.2 -67.3644 -44.7807 46.0971 88.2287 179.1066 133.7901 5.2186 32.9032 155.7898 63.5411 -98.3817 85.3009 -102.8183 4.9791 74.3681 -38.7044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.519920 0.000000 2.384933 1.335279 0.000000 2.412202 1.221917 2.257918 0.000000 1.096807 2.139382 3.108946 2.709654 0.000000 1.091686 2.171534 2.453032 3.291637 1.787359 0.000000 8.518518 7.636031 6.668082 8.039876 9.528561 8.291981 0.000000 7.992153 7.073600 6.313035 7.324711 9.011454 7.930002 1.504101 0.000000 7.147763 6.387459 5.745745 6.707909 8.202468 7.081083 2.376582 1.265624 0.000000 8.685351 7.638354 6.969764 7.699584 9.659193 8.751081 2.366458 1.267568 2.247206 0.000000 8.593594 7.584738 6.544335 7.936803 9.544469 8.392601 1.097364 2.136684 3.127856 2.641537 0.000000 9.578348 8.716818 7.762855 9.103128 10.599742 9.340239 1.097802 2.117226 3.061174 2.649940 1.750593 0.000000 7.008790 5.598035 4.910182 5.414541 7.729498 7.254148 4.392983 3.892952 4.339231 3.673413 3.807746 5.233402 0.000000 5.487874 4.103163 3.398806 4.052162 6.236021 5.722060 4.608765 4.068269 4.085999 4.248997 4.224965 5.617836 1.533603 0.000000 5.054157 3.810380 3.338482 3.772455 5.910456 5.343023 4.536525 3.682089 3.365163 3.946972 4.455087 5.535346 2.376844 1.274875 0.000000 5.009441 3.607443 2.730145 3.685785 5.642970 5.176009 5.339993 5.052969 5.028141 5.371087 4.861203 6.387214 2.420539 1.258843 2.245262 0.000000 7.306552 5.841072 5.364267 5.425530 7.940102 7.697592 5.348924 4.681818 5.082384 4.250147 4.799166 6.124671 1.099236 2.144626 2.822814 2.954684 0.000000 7.490130 6.167073 5.484333 6.042799 8.303099 7.693816 3.629556 2.978213 3.573537 2.601385 3.168398 4.378865 1.093440 2.161664 2.525518 3.251219 1.759250 0.000000 8.568083 8.366872 8.529057 8.408914 9.491097 8.804335 7.367197 6.106769 5.150110 6.302503 8.210400 7.660922 8.336557 7.869933 6.645360 8.836695 8.549208 7.664084 0.000000 9.331900 9.133671 8.865688 9.502806 10.387820 9.224165 5.878961 5.094532 4.264510 5.637986 6.926531 5.901961 8.451535 8.086467 7.052909 8.994511 8.999805 7.627506 3.076074 0.000000 4.414045 4.302941 4.188290 4.865782 5.484404 4.361440 5.544321 4.749996 3.555156 5.594150 6.116706 6.388072 5.989571 4.840674 3.755195 5.290803 6.536941 5.775094 4.721325 4.927413 0.000000 10.910097 10.503888 10.524722 10.455343 11.856056 11.144583 7.830922 6.609413 6.060545 6.449796 8.684127 7.787946 9.196747 9.145810 8.063577 10.275220 9.347198 8.323344 2.616676 3.627575 6.913979 0.000000 10.188575 9.940144 10.100377 9.905087 11.093323 10.451301 8.307625 7.047793 6.276357 7.046695 9.169983 8.421509 9.423548 9.151941 7.972951 10.201555 9.564252 8.657625 1.653974 3.651585 6.349676 1.427398 0.000000 8.120036 7.660477 7.745124 7.597235 9.055176 8.421808 6.369747 4.982318 4.152487 5.006465 7.105308 6.715470 6.948512 6.621928 5.441709 7.677782 7.105862 6.253762 1.536884 3.478042 4.367555 2.860066 2.539153 0.000000 8.775665 8.342868 7.973501 8.641593 9.844953 8.719911 4.513325 3.584376 2.853257 4.064030 5.515995 4.587867 6.976244 6.749993 5.790761 7.732212 7.529914 6.106117 3.328542 1.576237 4.431637 3.783247 4.073837 2.981059 0.000000 3.081920 3.117855 3.395956 3.648803 4.102992 3.263095 6.637137 5.826060 4.735591 6.548423 7.035331 7.572268 6.152435 4.811683 3.791195 5.041235 6.550851 6.181068 5.559666 6.308031 1.508568 7.899289 7.200127 5.183712 5.823038 0.000000 8.182551 8.177823 8.552474 8.186344 9.011026 8.493467 8.480936 7.222191 6.163263 7.476641 9.277923 8.890578 9.034747 8.382464 7.113402 9.236363 9.181783 8.501981 1.500807 4.252767 4.846843 3.821463 2.520825 2.623286 4.655049 5.351884 0.000000 10.816452 10.583325 10.323159 10.889381 11.864596 10.736330 6.766671 6.018095 5.404269 6.357844 7.817028 6.572475 9.495679 9.300587 8.297936 10.281288 9.991150 8.585984 3.674230 1.522040 6.419563 3.160274 3.544057 4.190919 2.566359 7.769411 4.918386 0.000000 5.574550 5.206026 5.138530 5.473376 6.604780 5.703253 5.197647 4.082966 2.883114 4.697331 5.848422 5.916438 5.680417 4.831171 3.611681 5.604237 6.115154 5.255613 3.487806 4.042293 1.533799 5.512137 5.055028 2.884099 3.357387 2.577936 3.899043 5.425354 0.000000 8.683046 8.594920 8.581288 8.856982 9.674559 8.718522 6.882328 5.854225 4.839293 6.306331 7.843230 7.102329 8.634655 8.109840 6.932951 9.003557 9.038109 7.920610 1.613353 1.734533 4.485539 3.203550 2.571703 2.597886 2.579550 5.616083 2.547633 2.611493 3.518770 0.000000 9.052401 9.035400 8.698872 9.584335 10.111273 8.783249 6.059813 5.557257 4.640342 6.362746 7.124885 6.145589 8.925042 8.386057 7.397977 9.132785 9.592270 8.189790 4.110273 1.513919 4.762141 5.078670 4.903437 4.632674 2.587522 6.178216 4.961536 2.597133 4.341334 2.546038 0.000000 5.097648 5.281716 5.023955 6.048840 6.152544 4.750689 5.788508 5.275307 4.079272 6.303070 6.485818 6.529101 7.080963 5.961591 5.002867 6.302195 7.756301 6.807750 5.150588 4.655635 1.503869 7.299360 6.721826 5.132746 4.502893 2.611230 5.296216 6.170093 2.602546 4.449529 4.039075 0.000000 10.706640 10.287160 10.179353 10.339929 11.701122 10.847387 6.989902 5.872705 5.355829 5.812818 7.896361 6.883430 8.799179 8.760903 7.721461 9.876377 9.065721 7.880255 2.758210 2.768392 6.524227 1.090847 2.096148 2.885124 2.884757 7.661657 4.163018 2.246683 5.169957 2.834052 4.262111 6.782665 0.000000 10.873519 10.338905 10.377843 10.179054 11.792486 11.186728 7.732443 6.423515 5.994383 6.073564 8.487425 7.714644 8.680724 8.747910 7.713122 9.922752 8.727375 7.813391 3.039354 4.352481 7.066106 1.097491 2.087478 2.772061 4.133966 7.954929 4.195676 4.038038 5.578031 3.929125 5.839411 7.651420 1.797509 0.000000 7.415211 6.789383 6.552069 6.896953 8.436292 7.558794 4.377713 3.016664 2.131755 3.282905 5.120804 4.819110 5.429943 5.131902 4.056793 6.192507 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2.29773 2.30235 2.32890 2.34040 2.34806 2.35657 2.37049 2.38609 2.38797 2.38958 2.40115 2.41128 2.41348 2.43457 2.45664 2.49954 2.49990 2.50935 2.51773 2.52765 2.53077 2.54192 2.56093 2.58424 2.60567 2.62121 2.62903 2.63619 2.64329 2.64399 2.67855 2.68300 2.79097 2.80863 2.81270 2.82681 2.84161 2.84428 2.86926 2.90245 2.90936 2.91770 2.92622 2.94226 2.94719 2.98435 3.00871 3.01382 3.02496 3.04229 3.04916 3.05661 3.06157 3.07373 3.08574 3.09094 3.15182 3.23484 3.24556 3.26829 3.67492 3.69037 3.70906 3.94482 3.96083 3.98846 3.99136 4.02878 4.05635 4.07053 4.08434 4.12112 4.15672 4.16576 4.17556 4.22307 4.24897 4.26207 4.29312 4.32544 4.33943 4.39089 4.40569 4.45752 4.46929 4.58589 4.59306 4.60632 4.65094 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 47 48 C C O O H H C C O O H H C C O O H H P P P C O O O O O O O O O O H H Mg O H H O H H O H H H H H H -0.496552 0.467686 -0.681916 -0.682255 0.116141 0.105865 -0.526217 0.632915 -0.570364 -0.630987 0.158860 0.151737 -0.534433 0.579023 -0.644630 -0.605463 0.140351 0.160526 1.230241 1.142178 1.075014 -0.226218 -0.571681 -0.714806 -0.767555 -0.679055 -0.678805 -0.754926 -0.687140 -0.692269 -0.721738 -0.700985 0.200591 0.121156 0.517651 -0.851020 0.430877 0.459117 -0.821671 0.468825 0.466642 -0.856580 0.474021 0.442272 0.103594 0.170271 0.129011 0.152703 -5.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3052.0501 -1404.4444 -2882.2160 4426.5837 -388210.6818 -82641.7212 -346299.2231 -178361.1654 -366222.5775 -168698.3347 -115826.8064 189742.1542 -73915.3478 -178361.1654 -366222.5775 -168698.3347 -49423503.6621 -4892525.2044 -41655946.6743 -10488085.8846 -22671591.4733 -46574761.7536 -43994815.3117 -20286790.5380 -9935590.2181 -21420577.8981 -6297878910.6472 -291362948.8493 -5016528653.9827 -2884395387.6222 -5928546048.5050 -620480672.4018 -588735316.9629 -5291294128.9602 -2442375544.7940 -1332228149.0348 -5594224615.5998 -1195857019.3152 -2722319002.6096 -1260701385.9667 -2575502119.4622 0 -2931.935827 5.404E-9 3.41E-7 -86114.3917046,141068.6411412,-54954.2494366,-132607.154921,-272277.5104289,-125423.0771425 C01 [X(C7H18Mg1O19P3)] 10.4014938 -7.5921722 2.8495275 -0.000000000 -0.000000000 -0.000000000 -0.000000417 0.000000231 -0.000000280 0.000000155 0.000000059 0.000000113 0.000000322 -0.000000355 0.000000272 -0.000000223 -0.000000013 0.000000043 -0.000000124 -0.000000114 0.000000063 -0.000000000 -0.000000000 -0.000000000 -0.000000192 0.000000197 -0.000000253 0.000000332 -0.000000352 0.000000082 -0.000000178 -0.000000202 0.000000025 0.000000067 -0.000000073 -0.000000009 0.000000019 -0.000000083 -0.000000030 -0.000000000 -0.000000000 -0.000000000 -0.000000085 0.000000111 0.000000376 0.000000276 -0.000000559 0.000000216 0.000000194 0.000000066 -0.000000060 0.000000066 0.000000130 0.000000027 0.000000009 -0.000000003 0.000000026 0.000000954 0.000000537 -0.000000330 -0.000000052 0.000000596 -0.000000620 0.000001021 0.000000743 0.000000486 -0.000000000 -0.000000000 -0.000000000 -0.000000194 0.000000133 0.000000392 -0.000000910 -0.000000220 0.000000236 0.000000292 0.000000337 0.000000616 -0.000000625 0.000000021 -0.000000544 0.000000118 -0.000000156 0.000000011 0.000000012 -0.000000034 -0.000000044 -0.000000784 -0.000001249 0.000000390 -0.000000294 -0.000000845 0.000000348 -0.000000114 0.000000088 0.000000162 -0.000000213 -0.000000061 -0.000000312 -0.000000029 -0.000000044 0.000000028 -0.000000027 0.000000004 0.000000021 -0.000000000 -0.000000000 -0.000000000 0.000000401 0.000000149 0.000000158 -0.000000338 0.000000184 -0.000000113 -0.000000250 -0.000000367 -0.000000438 -0.000000025 -0.000000816 0.000000032 0.000000119 0.000000986 -0.000000981 -0.000000043 0.000000106 0.000000268 -0.000000190 -0.000000379 -0.000000331 -0.000000485 0.000000196 0.000000339 0.000000833 0.000000498 0.000000164 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;22,25,28,31,24,27,23,30,20,19;35;26,29,32,21;36;39;42/E:3*(3,4);(2,3,4)(5,6);;(1,2,3);;;/CRV:2*2.3,3.1,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;1.1,2-1,3.1;;;/rA:48nCC3O1O1HHCC3OO1HHCC3O1O1HHP4P4PCOOOO1O1O1OOO1O1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;;;;;s19s22;s19;s20;s21;s19;s20;s21;s19s20;s20;s21;s22;s22;s9s24s25s29;s35;s36;s36;;s39;s39;s35;s42;s42;s22;s7;s13;s1;/rC:124.8995,62.3595,122.2762;124.2273,63.7151,122.6316;124.9103,64.5479,123.2945;123.0421,63.8743,122.2161;124.2689,61.524,122.6046;125.8849,62.2556,122.7418;129.0308,55.0665,123.7952;129.6081,55.8383,122.6438;128.8053,56.2681,121.7681;130.8675,55.9882,122.6165;129.3545,55.5338,124.7337;129.4681,54.0594,123.7906;130.5808,59.0692,124.7296;129.1173,58.9757,124.2763;128.8873,59.3001,123.0499;128.2664,58.587,125.0959;130.9756,60.0808,124.5788;131.1956,58.3808,124.1387;128.9676,57.2164,116.7453;128.0352,54.5749,118.0036;126.3444,58.4074,120.4623;130.9518,55.596,116.222;130.0159,56.5207,115.6694;129.8193,57.565,117.9756;128.9014,55.0453,119.2309;125.955,59.8559,120.5915;128.2766,58.315,115.9911;128.7755,53.5639,117.1369;127.74,58.1513,119.8669;127.9196,56.0323,117.0677;126.5927,54.2668,118.345;125.2937,57.3532,120.2326;130.4947,54.9371,116.9598;131.8108,56.123,116.6579;129.3844,56.9678,119.8678;131.3151,55.6707,119.9155;131.2996,55.546,120.8894;130.5844,55.0934,119.5581;126.8071,57.9919,122.2849;127.5272,58.6548,122.6186;127.3476,57.164,122.1906;130.6034,58.3262,121.0725;129.9701,58.7799,121.6897;130.956,57.6007,121.638;131.2841,54.9829,115.4104;127.9657,54.9692,123.8249;130.6312,58.7979,125.7639;125.0137,62.2413,121.2189;/R:/0/N:7,22,8,35,10,36,42,26,32,28,31,27,23,9,29,25,24,30,21,20,19;1,2,3,4;13,14,15,16;39/E:(6,7)(8,9)(10,11);2*(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,12.1,20.4,21.4;2*2.3,3.1,4.1; Gaussian 16 GINC-CYRO FEDERICA Molecule Name ES64L-G16RevC.02 RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d) 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 0 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;22,25,28,31,24,27,23,30,20,19;35;26,29,32,21;36;39;42/E:3*(3,4);(2,3,4)(5,6);;(1,2,3);;;/CRV:2*2.3,3.1,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;1.1,2-1,3.1;;;/rA:48nCC3O1O1HHCC3OO1HHCC3O1O1HHP4P4PCOOOO1O1O1OOO1O1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;;;;;s19s22;s19;s20;s21;s19;s20;s21;s19s20;s20;s21;s22;s22;s9s24s25s29;s35;s36;s36;;s39;s39;s35;s42;s42;s22;s7;s13;s1;/rC:124.8995,62.3595,122.2762;124.2273,63.7151,122.6316;124.9103,64.5479,123.2945;123.0421,63.8743,122.2161;124.2689,61.524,122.6046;125.8849,62.2556,122.7418;129.0308,55.0665,123.7952;129.6081,55.8383,122.6437;128.8053,56.2681,121.7681;130.8675,55.9882,122.6165;129.3545,55.5338,124.7337;129.4681,54.0594,123.7906;130.5808,59.0692,124.7296;129.1173,58.9757,124.2763;128.8873,59.3001,123.0499;128.2664,58.587,125.0959;130.9756,60.0808,124.5788;131.1956,58.3808,124.1387;128.9676,57.2164,116.7453;128.0352,54.5749,118.0036;126.3444,58.4074,120.4623;130.9518,55.596,116.222;130.0159,56.5207,115.6694;129.8193,57.565,117.9756;128.9014,55.0453,119.2309;125.955,59.8559,120.5915;128.2766,58.315,115.9911;128.7755,53.5639,117.1369;127.74,58.1513,119.8669;127.9196,56.0323,117.0677;126.5927,54.2668,118.345;125.2937,57.3532,120.2326;130.4947,54.9371,116.9598;131.8108,56.123,116.6579;129.3844,56.9678,119.8678;131.3151,55.6707,119.9155;131.2996,55.546,120.8894;130.5844,55.0934,119.5581;126.8071,57.9919,122.2849;127.5272,58.6548,122.6186;127.3476,57.164,122.1906;130.6034,58.3262,121.0725;129.9701,58.7799,121.6897;130.956,57.6007,121.638;131.2841,54.9829,115.4104;127.9657,54.9692,123.8249;130.6312,58.7979,125.7639;125.0137,62.2413,121.2189;/R:/0/N:7,22,8,35,10,36,42,26,32,28,31,27,23,9,29,25,24,30,21,20,19;1,2,3,4;13,14,15,16;39/E:(6,7)(8,9)(10,11);2*(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,12.1,20.4,21.4;2*2.3,3.1,4.1; Molecule Name Redundant internal coordinates found in file. (old form). Charge = -5 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 25 25 26 29 36 36 39 39 42 42 2 5 6 3 4 8 11 12 9 10 41 37 44 14 17 18 15 16 40 43 23 24 27 30 25 28 30 31 26 29 32 39 23 33 34 35 35 38 48 35 37 38 40 41 43 44 1.5542 1.097 1.0949 1.2647 1.266 1.5015 1.0973 1.0979 1.2633 1.2686 1.7624 1.8344 1.8882 1.5349 1.0963 1.0959 1.2893 1.2437 1.566 1.8147 1.6555 1.5364 1.5011 1.6138 1.5741 1.5236 1.7359 1.514 1.5054 1.5387 1.506 1.9257 1.427 1.0897 1.098 2.0313 2.082 1.7151 2.6401 2.026 0.9819 0.9975 1.034 0.9932 0.9939 0.9851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 3 8 8 8 11 11 12 7 7 9 8 8 8 37 14 14 14 17 17 18 13 13 15 14 14 40 23 23 23 24 24 27 25 25 25 28 28 30 26 26 26 29 29 32 23 23 23 33 33 34 19 19 20 20 35 21 21 19 24 24 25 37 10 25 21 21 40 15 9 43 10 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 24 25 25 25 26 29 30 35 35 35 36 37 38 39 39 39 40 41 42 44 48 5 6 48 6 48 48 3 4 4 11 12 46 12 46 46 9 10 10 41 37 44 44 17 18 47 18 47 47 15 16 16 40 43 43 24 27 30 27 30 30 28 30 31 30 31 31 29 32 39 32 39 39 33 34 45 34 45 45 22 35 35 38 38 48 35 20 25 29 29 38 36 36 40 41 41 39 39 44 42 26 110.3192 112.0108 111.6222 108.5221 105.8433 108.2825 117.4299 116.0725 126.4964 108.8808 108.37 116.7886 106.0633 107.9749 108.2551 117.5268 117.3143 125.1484 122.1641 103.0393 99.1264 72.9588 111.0402 109.7218 108.3472 107.661 110.4726 109.5897 115.8239 118.4776 125.6928 108.252 122.3061 101.1666 105.3486 105.8135 103.4543 119.4413 111.5014 109.7816 111.9919 101.8924 114.1635 106.4193 117.1411 103.237 115.337 120.4078 100.8698 117.2055 96.4539 99.2609 112.2655 110.8411 106.3368 110.4619 107.2997 109.4593 115.8488 124.0926 129.95 134.1925 71.8308 169.1004 146.4262 132.8822 92.0725 90.0942 110.5467 105.6859 155.0718 143.4504 109.5392 102.7535 100.7283 163.3006 153.7098 101.994 155.4464 111.8826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 15 15 43 43 42 42 7 7 -1 -2 168.5397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.9241 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 5 5 6 6 48 48 2 5 6 11 11 12 12 46 46 7 10 7 7 9 9 8 8 44 8 37 17 17 18 18 47 47 13 13 16 16 14 43 14 40 24 27 30 23 27 30 23 24 27 28 28 30 30 31 31 25 28 31 29 32 39 26 32 39 26 26 29 29 32 32 33 34 45 19 19 20 20 38 38 20 35 21 21 21 38 37 21 41 21 40 43 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 24 24 25 25 25 25 25 25 26 29 29 36 36 39 39 39 39 42 2 2 2 2 2 2 48 48 48 8 8 8 8 8 8 9 9 10 10 10 10 41 37 37 44 44 14 14 14 14 14 14 15 15 15 15 40 40 42 42 23 23 23 24 24 24 30 30 30 25 25 25 25 25 25 30 30 30 26 26 26 29 29 29 39 39 39 39 39 39 23 23 23 35 35 35 35 35 35 38 38 48 35 35 37 38 40 40 41 41 44 3 4 3 4 3 4 26 26 26 9 10 9 10 9 10 41 41 37 44 37 44 39 36 36 42 42 15 16 15 16 15 16 40 43 40 43 39 39 44 44 22 22 22 35 35 35 20 20 20 35 38 35 38 35 38 19 19 19 48 48 48 35 35 35 40 41 40 41 40 41 19 19 19 25 29 24 29 24 29 36 36 1 24 25 10 25 15 15 9 9 10 126.497 -53.8699 5.4948 -174.8721 -116.1202 63.5129 -174.9096 -54.8585 61.3428 -125.3811 55.7395 119.6765 -59.2029 -2.8312 178.2894 49.595 -131.6227 132.5288 -152.9849 -46.2559 28.2304 103.3092 68.173 -27.526 -12.6824 88.2567 57.196 -123.6153 -61.6991 117.4895 178.6882 -2.1231 159.0104 42.2794 -20.1115 -136.8425 -83.6698 46.0263 19.1514 -98.9283 42.2865 169.6955 -74.8731 -125.9717 115.3812 -14.4133 73.4583 -39.2947 -173.9717 127.5823 23.2809 14.2175 -90.084 -96.3284 159.3701 38.4969 -78.956 157.135 -148.3675 61.8183 -45.8017 146.2113 -62.9704 40.9311 -55.2568 -161.6872 62.1471 -44.2832 -178.8653 74.7044 42.2206 -81.8393 159.2764 43.2 -67.3644 -44.7807 46.0971 88.2287 179.1066 133.7901 5.2186 32.9032 155.7898 63.5411 -98.3817 85.3009 -102.8183 4.9791 74.3681 -38.7044 68.2197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00009 0.00029 0.00053 0.00103 0.00150 0.00165 0.00182 0.00290 0.00317 0.00422 0.00477 0.00578 0.00621 0.00728 0.00844 0.00998 0.01104 0.01149 0.01218 0.01324 0.01459 0.01526 0.01594 0.02034 0.02268 0.02409 0.02597 0.02729 0.03058 0.03235 0.03415 0.03535 0.03660 0.04240 0.04374 0.04524 0.04727 0.04829 0.05565 0.05638 0.06395 0.06459 0.06531 0.06556 0.07133 0.07487 0.07576 0.08340 0.08575 0.08798 0.08925 0.08981 0.09117 0.09946 0.10901 0.11277 0.11476 0.11836 0.12126 0.12396 0.12782 0.12910 0.13180 0.13570 0.13887 0.14038 0.14484 0.14620 0.15509 0.15830 0.17050 0.17944 0.18500 0.18656 0.19896 0.20115 0.20332 0.20367 0.21831 0.23563 0.23681 0.25070 0.25720 0.26646 0.28209 0.29748 0.32867 0.33344 0.33519 0.33671 0.33951 0.34104 0.34115 0.34421 0.34578 0.34671 0.36597 0.37676 0.37837 0.39342 0.39551 0.42134 0.43411 0.44387 0.45238 0.46094 0.49138 0.50277 0.51530 0.54930 0.55404 0.55531 0.56576 0.58100 0.68620 0.73311 0.75703 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 76.04 degrees. 1 2 0.00009993 0.00000001 0.00000001 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000744 0.000100 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -3.629659e-10 6-31G(d) (6D, 7F) 48 48 48 1.00e+00 60 F 0.000000 1.554218 0.000000 2.413706 1.264684 0.000000 2.397469 1.265981 2.259795 0.000000 1.097027 2.191620 3.167197 2.679522 0.000000 1.094865 2.211294 2.551464 3.313313 1.779130 0.000000 8.518474 9.961228 10.350224 10.767366 8.111297 7.917686 0.000000 8.051914 9.539238 9.917187 10.386187 7.799735 7.419826 1.501545 0.000000 7.253908 8.784125 9.276625 9.553494 6.993064 6.732513 2.367300 1.263348 0.000000 8.736576 10.188103 10.450697 11.117026 8.613184 8.007661 2.369024 1.268631 2.247405 0.000000 8.513382 9.881313 10.152671 10.758659 8.141193 7.822290 1.097254 2.127186 3.104187 2.641656 0.000000 9.594709 11.047236 11.446771 11.836598 9.173811 9.006484 1.097917 2.121123 3.067345 2.656497 1.753871 0.000000 7.008755 8.145662 8.014353 9.286425 7.097947 6.012924 4.392873 3.966852 4.446214 3.747019 3.742064 5.217049 0.000000 5.765546 7.005655 7.050740 8.071507 5.726743 4.853976 3.939637 3.570654 3.703995 3.839722 3.480220 4.952619 1.534894 0.000000 5.085463 6.432939 6.589087 7.468944 5.145257 4.224265 4.301120 3.559330 3.292821 3.883017 4.151936 5.324545 2.396315 1.289312 0.000000 5.789572 6.977400 7.073970 7.971318 5.550894 4.967059 3.830187 3.920305 4.091724 4.434784 3.261480 4.862808 2.392311 1.243707 2.253942 0.000000 6.885805 7.908152 7.641497 9.105672 7.138617 5.832622 5.435059 4.859421 5.210279 4.540055 4.829855 6.257068 1.096340 2.183155 2.703328 3.136692 0.000000 7.677289 8.904084 8.845947 10.017698 7.759646 6.720769 3.973584 3.349627 3.974552 2.854764 3.442312 4.666909 1.095909 2.166144 2.712704 3.088560 1.769747 0.000000 8.578550 9.967485 10.634994 10.457920 8.658143 8.417491 7.370659 6.091044 5.114022 6.291943 8.172821 7.736502 8.353616 7.735202 6.640448 8.491298 8.579037 7.809081 0.000000 9.417474 10.929857 11.714076 11.364670 9.145729 9.277285 5.897034 5.059720 4.198944 5.594447 6.924881 5.984010 8.480410 7.738539 6.965549 8.151752 9.066118 7.881177 3.070937 0.000000 4.582280 6.112221 6.912551 6.623291 4.313950 4.496195 5.430158 4.691544 3.512472 5.563400 5.963470 6.303993 6.049292 4.749582 3.736146 5.019589 6.418220 6.086921 4.702708 4.857198 0.000000 10.910077 12.337807 12.909546 12.923753 10.979062 10.608123 7.830950 6.565310 5.984810 6.407055 8.660518 7.864266 9.196719 8.925256 8.037585 9.741868 9.484218 8.395778 2.614733 3.567027 6.863858 0.000000 10.194071 11.564534 12.191962 12.065170 10.303257 9.998646 8.313419 7.019477 6.222732 7.019262 9.141795 8.503639 9.428651 8.995164 7.966789 9.807579 9.642184 8.750997 1.655469 3.627436 6.325451 1.426990 0.000000 8.104806 9.527465 10.057338 10.184309 8.240645 7.758776 6.382151 4.981756 4.134332 5.012270 7.072051 6.799041 6.961225 6.494795 5.443145 7.359009 7.160226 6.367403 1.536362 3.482053 4.355270 2.869592 2.539176 0.000000 8.876204 10.420004 11.078826 11.008805 8.649568 8.568185 4.566161 3.574290 2.818080 4.026975 5.542985 4.699397 7.017621 6.399259 5.717333 6.880761 7.632709 6.362027 3.300920 1.574140 4.399798 3.682508 4.012847 2.960892 0.000000 3.197010 4.694749 5.514789 5.222296 3.110991 3.223000 6.531682 5.804998 4.730803 6.572097 6.884415 7.495045 6.256233 4.934908 3.866696 5.219446 6.415294 6.497903 5.552917 6.238034 1.505435 7.887126 7.200033 5.198436 5.802901 0.000000 8.201570 9.468570 10.174485 9.851725 8.372423 8.174424 8.486843 7.222583 6.151673 7.484885 9.237492 8.964574 9.068606 8.354001 7.153366 9.108922 9.173448 8.655020 1.501131 4.254144 4.871755 3.821445 2.519598 2.623170 4.645214 5.378428 0.000000 10.899501 12.406615 13.172077 12.844241 10.656840 10.738545 6.830536 6.015948 5.362986 6.346637 7.869422 6.708062 9.550729 8.965269 8.238948 9.425336 10.133750 8.836604 3.678447 1.523591 6.358319 3.114902 3.526284 4.219168 2.568169 7.712191 4.912717 0.000000 5.619841 7.137099 7.789227 7.767992 5.560434 5.343405 5.158888 4.068299 2.880239 4.692653 5.757099 5.926719 5.706010 4.692564 3.573218 5.273503 6.032808 5.499350 3.482093 4.043479 1.538736 5.489137 5.045508 2.871298 3.376448 2.572289 3.916207 5.437758 0.000000 8.734098 10.179206 10.970197 10.573285 8.610712 8.664073 6.886725 5.829339 4.788915 6.283418 7.815082 7.175534 8.660803 7.878017 6.884937 8.432057 9.063503 8.139266 1.613835 1.735918 4.432414 3.178011 2.566762 2.604306 2.572461 5.558483 2.549044 2.613416 3.515411 0.000000 9.155032 10.641482 11.533863 10.949773 8.729953 9.146301 6.024012 5.481009 4.540777 6.283553 7.074509 6.161677 8.929238 7.983017 7.261969 8.187840 9.585083 8.466399 4.110929 1.514020 4.657240 5.027523 4.894658 4.628805 2.592552 6.057353 4.976458 2.591946 4.326902 2.551329 0.000000 5.421754 6.882331 7.828556 7.178409 4.906378 5.538895 5.646803 5.169302 3.983198 6.213906 6.329244 6.397933 7.149807 5.796864 4.964004 5.831834 7.655898 7.151612 5.067255 4.494761 1.506030 7.154476 6.619270 5.061597 4.398271 2.613347 5.273847 6.005383 2.598994 4.319366 3.844004 0.000000 10.708083 12.186146 12.793779 12.768846 10.677592 10.403957 6.991544 5.822812 5.267319 5.765539 7.879675 6.963046 8.800601 8.469869 7.662141 9.191461 9.205318 7.992930 2.751988 2.696278 6.444795 1.089732 2.098147 2.897187 2.776329 7.615236 4.155614 2.207386 5.135222 2.800371 4.194482 6.602910 0.000000 10.873222 12.281484 12.753069 12.956363 11.018825 10.475690 7.732116 6.384655 5.930254 6.034310 8.461658 7.786051 8.680171 8.569357 7.713547 9.478119 8.893989 7.838312 3.047488 4.296871 7.040875 1.097993 2.087288 2.789593 4.030671 7.981101 4.211967 3.998912 5.566282 3.913776 5.789713 7.534211 1.797129 0.000000 7.415212 8.930804 9.445474 9.666352 7.376762 6.961817 4.377735 3.005319 2.106149 3.273334 5.072921 4.884115 5.429919 4.851607 3.976475 5.586128 5.866544 4.849529 3.159936 3.319895 3.415724 4.198885 4.269060 2.031296 2.082025 4.541475 4.251032 4.406277 2.025997 3.295680 4.172321 4.124893 3.716577 4.111561 0.000000 9.564141 11.060047 11.456103 11.875735 9.546721 8.990829 4.542517 3.222579 3.176082 2.756102 5.203583 4.585171 5.938312 5.896547 5.374975 6.680957 6.427279 5.019357 4.236749 3.951458 5.700502 3.712129 4.521020 3.096591 2.585644 6.833919 5.623742 4.313846 4.351658 4.446379 5.170955 6.259981 3.153972 3.326063 2.326442 0.000000 9.450374 10.944704 11.297874 11.802854 9.386648 8.818690 3.717656 2.454490 2.741366 1.834391 4.308404 3.739178 5.260838 5.291159 4.957829 6.011888 5.854993 4.313341 5.040046 4.464027 5.737960 4.680630 5.463151 3.841605 2.958508 6.872313 6.387515 4.937785 4.528174 5.125112 5.501459 6.306171 4.057138 4.301170 2.594903 0.981940 0.000000 9.617872 11.144167 11.642325 11.876686 9.514153 9.138853 4.512991 3.321030 3.070664 3.199137 5.337926 4.497707 6.523134 6.283811 5.724434 6.945918 7.087665 5.671237 3.877242 3.030449 5.456897 3.393710 4.181165 3.032900 1.715140 6.721625 5.331880 3.387291 4.187709 3.766267 4.253067 5.792438 2.604515 3.312932 2.247110 0.997509 1.577615 0.000000 4.766091 6.287333 6.899168 6.984481 4.361266 4.386154 3.972894 3.551355 2.689083 4.539977 4.304420 4.981223 4.623555 3.204763 2.573667 3.222633 5.196314 4.779813 5.996282 5.613677 1.925742 7.725102 7.498312 5.274971 4.732335 2.658612 6.471157 7.069902 2.596602 5.683053 5.426375 2.628703 7.161426 7.758394 3.678739 5.596686 5.302088 5.486733 0.000000 4.554916 6.041164 6.483326 6.893553 4.341516 3.959535 4.064648 3.501956 2.837835 4.274194 4.189678 5.124305 3.735270 2.319374 1.566021 2.586110 4.215153 3.980352 6.216041 6.180791 2.471787 7.874091 7.683703 5.291440 5.137453 2.832613 6.678451 7.584530 2.805524 6.151817 6.196148 3.517868 7.392529 7.764675 3.723189 5.528056 5.185190 5.603306 1.034047 0.000000 5.744107 7.269653 7.853769 7.972870 5.353478 5.326165 3.131687 2.659433 1.762383 3.735459 3.626649 4.085957 4.530987 3.280935 2.769891 3.363052 5.232030 4.481438 5.681357 4.970591 2.353596 7.146534 7.075241 4.902684 3.957603 3.426790 6.373549 6.367047 2.555081 5.277517 4.873635 2.843873 6.497995 7.184342 3.095526 4.811066 4.464239 4.657685 0.993209 1.561435 0.000000 7.088874 8.492691 8.721165 9.447916 7.259419 6.363293 4.528956 3.106310 2.819996 2.814196 4.770890 5.184789 3.731825 3.590940 2.793477 4.660189 3.938435 3.123318 4.757306 5.485092 4.303255 5.576996 5.726954 3.284092 4.129425 4.917232 5.588894 6.442803 3.111844 5.338890 6.324894 5.463032 5.330283 5.079465 2.186902 2.982670 2.871837 3.569978 3.999146 3.458567 3.633337 0.000000 6.234506 7.630373 7.838797 8.615505 6.392982 5.465916 4.370875 3.113581 2.769760 3.075370 4.492437 5.191197 3.114076 2.730624 1.814692 3.813401 3.324231 2.767465 5.281657 5.917173 3.845832 6.402863 6.430334 3.910659 4.597211 4.299369 5.963094 7.025766 2.948074 5.754726 6.554540 5.101608 6.116683 5.980520 2.635500 3.824048 3.586923 4.302476 3.313479 2.616533 3.120798 0.993925 0.000000 7.728910 9.145957 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4.597845 5.671955 6.826068 6.063759 7.551351 11.213447 8.269791 8.004481 0.000000 0.1495740 0.0718046 0.0582356 1 -2931.93582701 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=011111011111011111111011111111111101111111110000 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.00D-14 1.00D-09 XBig12= 1.54D+02 3.30D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.00D-14 1.00D-09 XBig12= 4.60D+01 1.67D+00. 120 vectors produced by pass 2 Test12= 5.00D-14 1.00D-09 XBig12= 4.93D-01 6.42D-02. 120 vectors produced by pass 3 Test12= 5.00D-14 1.00D-09 XBig12= 3.02D-03 5.11D-03. 120 vectors produced by pass 4 Test12= 5.00D-14 1.00D-09 XBig12= 8.27D-06 2.08D-04. 118 vectors produced by pass 5 Test12= 5.00D-14 1.00D-09 XBig12= 1.48D-08 8.13D-06. 34 vectors produced by pass 6 Test12= 5.00D-14 1.00D-09 XBig12= 1.87D-11 2.42D-07. 3 vectors produced by pass 7 Test12= 5.00D-14 1.00D-09 XBig12= 2.06D-14 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.79D-15 Solved reduced A of dimension 755 with 120 vectors. Isotropic polarizability for W= 0.000000 245.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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