Gaussian 16 GINC-ZOIDBERG STEFANO Title Card Required ES64L-G16RevC.02 11-Apr-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FTS #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(Maxstep=5,TS,tight,CalcFC,noeigentest) scrf=(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 0 505.2897829999999 AuxInfo=1/0/N:1,4,6,5;13,16,17,18;7,10,11,12;33,24,26,27,30,31,32,28,25,29;36;37,20,22,23,21;40;43/E:;2*(3,4);(2,3,4)(5,6);;(2,3,4);;/CRV:2.3,4.1;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;;1.3,2.1,3-1,4.1,5.4;;/rA:49nCHHC3O1OCHHC3OO1CHHC3O1O1HO1P4OO1O1P4OO1OP4OO1OCHHMg6O3HHO3HHO3HHHHHH/rB:s1;s1;s1;s4;s4;;s7;s7;s7;s10;s10;;s13;s13;s13;s16;s16;s6;;s20;s21;s21;;s24;s25;s25;s25;s28;s29;s29;s29;s32;s33;s33;s11s22s26s30;s21;s37;s37;s36;s40;s40;s36;s43;s43;s13;s7;s33;s1;/rC:49.1562,62.4761,62.1793;48.5093,61.6386,62.4641;50.1825,62.2946,62.4871;48.6343,63.7511,62.7932;47.8542,64.5135,62.2615;49.0866,63.9545,64.035;55.6921,67.1173,65.446;55.1327,67.1576,66.385;56.7148,67.4234,65.6657;55.0641,68.131,64.4934;53.8903,67.9121,64.0633;55.7282,69.1505,64.2582;51.0233,67.8672,66.1433;50.926,68.9425,66.0677;51.855,67.5469,65.5391;49.7221,67.2344,65.7328;48.7684,67.3665,66.3769;49.6874,66.5455,64.6723;48.892,64.8935,64.2859;51.6827,63.9354,61.9237;52.5474,64.9614,62.6132;52.2267,66.4257,62.2294;53.9629,64.6139,62.9699;55.5145,65.7414,59.6262;55.3257,67.2306,59.6672;54.9094,67.7952,61.0652;56.3811,68.0917,58.9945;53.8931,67.4602,58.7248;52.6904,68.5087,58.779;52.3403,68.8573,60.2302;51.5842,68.0682,57.8815;53.3102,69.8654,58.0598;54.4092,70.5293,58.6673;55.1007,69.8273,59.122;54.0617,71.2488,59.4076;53.1386,68.1742,61.9682;51.6998,64.9686,64.3061;51.088,64.2197,64.2389;50.8618,65.8756,64.4363;51.5173,68.9518,63.2409;52.1915,68.9346,63.9419;51.0869,68.0888,63.3127;54.3045,70.0958,62.1656;54.812,69.8898,62.9971;54.8069,69.5774,61.5052;51.2264,67.6223,67.165;55.7028,66.0883,65.1531;54.9544,71.0379,57.8999;49.1252,62.6114,61.1183;/R:/0/N:7,33,10,36,12,40,43,37,20,23,24,27,31,32,11,22,26,30,28,21,25,29;1,4,6,5;13,16,17,18/E:(6,7)(9,10)(11,12);;(3,4)/CRV:3.3,4.6,5.1,6.3,7.3,8.3,9.1,10.1,11.1,12.1,13.1,20.4,21.4,22.4;2.3,4.1;2.3,3.1,4.1 g16 /opt/Gaussian16/g16/l1.exe "/tmp/Gau-82053.inp" -scrdir="/tmp/" chk=testclust_ener_opt_freq.chk nproc=16 mem=64GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(Maxstep=5,TS, 1/5=1,7=10,8=5,10=4,11=1,18=20,26=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=2,72=1,74=-5,75=-7,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1,90=-1/1,2,3,16 1/5=1,7=10,8=5,10=4,11=1,18=20,26=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 1/5=1,7=10,8=5,11=1,18=20,26=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 Title Card Required 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 12 1 1 12 16 16 12 1 1 12 16 16 12 1 1 12 16 16 1 16 31 16 16 16 31 16 16 16 31 16 16 16 12 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 23.9850450 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/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 1 1 1 4 4 6 6 7 7 7 10 10 11 12 13 13 13 15 16 16 18 18 20 21 21 21 22 24 25 25 25 26 26 28 29 29 29 30 32 33 33 37 37 40 40 43 43 2 3 4 5 6 19 38 8 9 10 11 12 41 44 14 15 16 41 17 18 19 39 21 22 23 37 36 25 26 27 28 36 45 29 30 31 32 36 33 34 35 38 39 41 42 44 45 1.096 1.0867 1.5082 1.2135 1.3372 0.9912 2.0292 1.0937 1.09 1.5263 1.269 1.2393 1.9866 1.7251 1.0824 1.0768 1.504 2.1425 1.1584 1.2651 1.8738 1.3724 1.5086 1.5473 1.5005 1.8932 1.9893 1.5017 1.5642 1.5191 1.73 2.0236 1.8386 1.5965 1.5331 1.4911 1.6559 2.0309 1.4204 1.0852 1.0893 0.9695 1.2417 0.9727 0.9671 0.9957 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 19 8 8 8 9 9 10 7 7 11 10 10 14 14 14 15 15 16 13 13 13 17 16 16 19 6 20 20 20 22 22 23 21 24 24 24 26 26 27 25 25 36 25 28 28 28 30 30 31 29 29 32 32 32 34 34 35 22 22 26 21 21 38 6 18 41 11 11 15 44 26 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 11 12 13 13 13 13 13 13 15 16 16 16 18 18 18 19 21 21 21 21 21 21 22 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 30 32 33 33 33 33 33 33 36 36 36 37 37 37 38 39 40 41 41 41 43 45 3 4 49 4 49 49 5 6 6 19 38 38 9 10 47 10 47 47 11 12 12 41 44 15 16 46 16 46 46 41 17 18 18 19 39 39 18 22 23 37 23 37 37 36 26 27 28 27 28 28 36 45 45 29 30 31 32 31 32 32 36 33 34 35 48 35 48 48 26 30 30 38 39 39 37 37 42 15 40 40 45 43 110.8718 109.6309 109.6969 110.6545 109.2302 106.6618 125.1137 112.9229 121.9279 108.2253 116.5356 92.5421 107.2474 107.5159 105.9939 108.989 108.4135 118.1674 118.5226 116.3815 124.9763 136.2928 101.9257 109.0133 108.7332 108.1301 112.9528 108.723 109.1787 110.2976 120.8345 118.7885 120.3756 131.6474 112.739 84.1107 143.5196 114.2986 119.4576 98.8973 118.2727 97.2032 102.1583 140.2978 114.5676 117.5603 102.7597 112.0935 102.6266 104.9997 134.3746 125.3507 70.2978 133.8273 110.7049 110.1521 103.9675 117.8756 108.0728 104.9687 130.078 119.1281 111.714 110.6406 108.0383 110.2335 106.4548 109.633 107.1628 103.1733 91.4396 102.569 113.497 98.3698 136.9213 162.1928 103.8343 75.8365 130.2333 116.0981 101.0874 134.7291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 12 12 44 44 43 43 1 1 -1 -2 170.066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 190.1259 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 2 2 3 3 49 49 1 1 5 5 4 38 4 19 8 8 9 9 47 47 7 12 7 11 10 10 10 14 16 46 14 14 15 15 46 46 13 13 13 13 17 17 16 39 16 19 20 23 37 20 20 22 22 23 23 21 21 24 24 27 27 28 28 24 26 27 25 25 45 45 25 36 25 25 25 28 31 32 28 30 31 29 29 29 29 29 21 39 21 38 42 42 44 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 12 13 13 13 13 13 13 13 13 13 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 30 30 32 32 32 37 37 37 37 40 40 43 4 4 4 4 4 4 6 6 6 6 19 19 38 38 10 10 10 10 10 10 11 11 12 12 41 41 43 15 15 15 16 16 16 16 16 16 41 41 18 18 18 18 19 19 39 39 22 22 22 37 37 37 37 37 37 36 36 26 26 26 26 26 26 28 28 28 36 36 36 36 45 45 29 29 29 30 30 30 32 32 32 36 36 33 33 33 38 38 39 39 41 41 45 5 6 5 6 5 6 19 38 19 38 18 18 37 37 11 12 11 12 11 12 41 41 44 44 15 40 45 41 41 41 17 18 17 18 17 18 11 40 19 39 19 39 6 6 37 37 36 36 36 38 39 38 39 38 39 26 30 36 45 36 45 36 45 29 29 29 22 30 22 30 43 43 30 31 32 36 36 36 33 33 33 22 26 34 35 48 6 6 18 18 11 15 26 -91.5767 86.2809 145.8276 -36.3148 27.1269 -155.0155 166.2971 63.7865 -15.7678 -118.2783 -112.6694 6.3713 96.4834 -15.3615 -67.5908 108.633 176.4704 -7.3058 52.1939 -131.5823 129.5653 -46.3056 171.7948 -12.2548 -105.6907 141.9269 -87.5107 -26.3616 94.6248 -144.0273 -67.357 113.0731 171.4976 -8.0722 50.4079 -129.1619 161.8764 -69.9416 136.4241 33.4896 -43.1478 -146.0823 -115.0802 0.2787 110.5717 -22.3612 -146.229 2.5852 110.5853 8.9512 -96.0922 125.0298 19.9864 -113.9313 141.0253 38.8991 134.5974 -91.5148 171.8369 131.2096 34.5614 19.0505 -77.5977 147.5819 28.3996 -88.9269 65.4055 -38.8564 -173.9693 81.7688 154.737 23.686 -36.6803 -168.8351 79.1533 -1.1423 126.9232 -114.3939 -63.4459 54.2255 -179.1663 -80.9139 27.0875 36.367 -86.8495 153.1326 -106.7639 9.7037 124.555 16.8684 71.2937 -22.0049 76.3492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 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. NBasis= 504 RedAO= T EigKep= 3.76D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Berny optimization. saddle point Step number 40 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02548 0.00065 0.00144 0.00160 0.00188 0.00233 0.00286 0.00330 0.00351 0.00380 0.00456 0.00487 0.00660 0.00701 0.00840 0.00919 0.00976 0.01083 0.01196 0.01377 0.01661 0.01830 0.01932 0.01956 0.02106 0.02188 0.02266 0.02771 0.02821 0.03185 0.03703 0.03891 0.04056 0.04249 0.04501 0.04555 0.04962 0.05160 0.05379 0.05604 0.05849 0.06318 0.06612 0.06871 0.07242 0.07354 0.07450 0.07626 0.08587 0.09005 0.09412 0.09657 0.10302 0.10432 0.11277 0.11473 0.12089 0.12597 0.12868 0.13006 0.13227 0.13319 0.13588 0.14028 0.14300 0.14880 0.15083 0.15154 0.15708 0.15857 0.16456 0.16687 0.17410 0.18830 0.18920 0.19264 0.20366 0.20947 0.21511 0.23539 0.23824 0.24519 0.24811 0.25295 0.26067 0.26742 0.28838 0.29484 0.33992 0.34223 0.34436 0.35020 0.35383 0.35749 0.36437 0.36547 0.36881 0.38411 0.39728 0.40065 0.40468 0.41644 0.41947 0.42734 0.45219 0.47564 0.48838 0.51743 0.52258 0.52345 0.53885 0.55648 0.56650 0.58902 0.59069 0.61923 0.63053 0.78985 0.88103 1.24354 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1.794163776e-12 0.00000000e+00 Linear search 1 2 0.00001189 0.00000000 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000056 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.315816e-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 R47 1 1 1 4 4 6 6 7 7 7 10 10 11 12 13 13 13 15 16 16 18 18 20 21 21 21 22 24 25 25 25 26 26 28 29 29 29 30 32 33 33 37 37 40 40 43 43 2 3 4 5 6 19 38 8 9 10 11 12 41 44 14 15 16 41 17 18 19 39 21 22 23 37 36 25 26 27 28 36 45 29 30 31 32 36 33 34 35 38 39 41 42 44 45 1.0979 1.0889 1.5078 1.2156 1.3552 0.9938 2.1739 1.0991 1.0948 1.5314 1.2762 1.2579 1.9605 1.7183 1.0939 1.0908 1.5292 2.1436 1.2304 1.3119 1.8302 1.2329 1.5156 1.553 1.5057 1.8592 2.0293 1.5137 1.5706 1.5226 1.7441 2.0244 1.8725 1.6071 1.5381 1.5018 1.6627 2.049 1.4287 1.0939 1.0974 0.976 1.1928 0.979 0.983 0.9977 0.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 19 8 8 8 9 9 10 7 7 11 10 10 14 14 14 15 15 16 13 13 13 17 16 16 19 6 20 20 20 22 22 23 21 24 24 24 26 26 27 25 25 36 25 28 28 28 30 30 31 29 29 32 32 32 34 34 35 22 22 26 21 21 38 6 18 41 11 11 15 44 26 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 11 12 13 13 13 13 13 13 15 16 16 16 18 18 18 19 21 21 21 21 21 21 22 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 30 32 33 33 33 33 33 33 36 36 36 37 37 37 38 39 40 41 41 41 43 45 3 4 49 4 49 49 5 6 6 19 38 38 9 10 47 10 47 47 11 12 12 41 44 15 16 46 16 46 46 41 17 18 18 19 39 39 18 22 23 37 23 37 37 36 26 27 28 27 28 28 36 45 45 29 30 31 32 31 32 32 36 33 34 35 48 35 48 48 26 30 30 38 39 39 37 37 42 15 40 40 45 43 110.4705 109.7898 110.0268 109.8057 109.1326 107.5631 124.9913 112.8041 122.1755 108.0322 111.0784 88.7948 107.929 108.0628 105.8562 109.4852 108.4859 116.6683 117.5119 117.1633 125.247 143.0802 101.4971 109.6456 108.8739 107.4772 113.8821 108.1202 108.6457 107.9784 120.3196 116.406 123.2742 141.0225 117.8692 87.6077 143.5991 114.3452 118.9634 99.1267 118.0502 98.1235 102.2453 134.6116 114.5657 117.9269 102.8004 111.6638 102.8744 104.7979 134.8099 124.7323 70.4169 134.0663 110.4466 110.2691 104.0538 117.9577 108.3312 104.6946 131.3558 119.5758 111.5217 110.8633 108.9796 109.9077 106.0408 109.3916 108.586 104.5278 91.0317 102.524 116.5375 101.1155 129.2411 165.6642 102.5417 79.1166 131.6974 117.0626 101.2894 134.1859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 12 44 43 1 -1 169.2593 -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 D91 D92 2 2 3 3 49 49 1 1 5 5 4 38 4 19 8 8 9 9 47 47 7 12 7 11 10 10 10 14 16 46 14 14 15 15 46 46 13 13 13 13 17 17 16 39 16 19 20 23 37 20 20 22 22 23 23 21 21 24 24 27 27 28 28 24 26 27 25 25 45 45 25 36 25 25 25 28 31 32 28 30 31 29 29 29 29 29 21 39 21 38 42 42 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 12 13 13 13 13 13 13 13 13 13 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 30 30 32 32 32 37 37 37 37 40 40 4 4 4 4 4 4 6 6 6 6 19 19 38 38 10 10 10 10 10 10 11 11 12 12 41 41 43 15 15 15 16 16 16 16 16 16 41 41 18 18 18 18 19 19 39 39 22 22 22 37 37 37 37 37 37 36 36 26 26 26 26 26 26 28 28 28 36 36 36 36 45 45 29 29 29 30 30 30 32 32 32 36 36 33 33 33 38 38 39 39 41 41 5 6 5 6 5 6 19 38 19 38 18 18 37 37 11 12 11 12 11 12 41 41 44 44 15 40 45 41 41 41 17 18 17 18 17 18 11 40 19 39 19 39 6 6 37 37 36 36 36 38 39 38 39 38 39 26 30 36 45 36 45 36 45 29 29 29 22 30 22 30 43 43 30 31 32 36 36 36 33 33 33 22 26 34 35 48 6 6 18 18 11 15 -101.5511 76.5163 136.8056 -45.127 18.1606 -163.7719 167.0095 71.1685 -14.861 -110.702 -104.0582 7.7473 88.4724 -20.4153 -57.348 119.616 -174.6617 2.3023 61.6906 -121.3454 120.7603 -55.9319 175.2734 -8.024 -106.758 136.55 -92.2565 -25.6873 96.5686 -142.5817 -52.0052 128.1374 -174.6848 5.4577 64.7596 -115.0979 157.8647 -70.6495 141.9829 16.6413 -37.8699 -163.2116 -133.1432 0.6587 120.751 -28.3486 -138.1936 9.3017 117.8933 14.9307 -94.4399 131.3338 21.9632 -107.5317 143.0978 39.6127 135.7413 -87.4834 175.9815 135.1531 38.6181 23.2711 -73.2639 142.6036 23.3119 -93.5633 66.1908 -39.5181 -173.8763 80.4148 155.1924 23.6196 -34.8162 -166.9647 81.2457 2.7119 130.7696 -110.6501 -61.9815 55.5544 -177.7567 -86.5824 22.9278 36.1283 -86.6921 152.8551 -105.5967 15.0715 128.2859 18.0957 68.5929 -31.2643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0.000000 1.095984 0.000000 1.086679 1.797414 0.000000 1.508224 2.141635 2.147519 0.000000 2.419228 2.955490 3.224127 1.213463 0.000000 2.373574 2.857327 2.520325 1.337188 2.230880 0.000000 8.656094 9.513175 7.897334 8.257148 8.851739 7.458353 0.000000 8.678791 9.471162 7.959020 8.169117 8.773355 7.234526 1.093717 0.000000 9.683096 10.537838 8.892629 9.329112 9.928134 8.537189 1.089993 1.758192 0.000000 8.499060 9.446402 7.868758 7.963399 8.369587 7.306443 1.526274 2.128511 2.144818 0.000000 7.450538 8.418461 6.912897 6.822986 7.157695 6.224170 2.406177 2.739159 3.283948 1.269028 0.000000 9.594767 10.571719 8.994142 9.034576 9.353576 8.435683 2.355080 2.974888 2.436744 1.239313 2.224729 0.000000 6.947100 7.658487 6.717715 5.820032 6.029892 4.848230 4.779728 4.177214 5.728770 4.372595 3.542371 5.228466 0.000000 7.750176 8.495525 7.587315 6.551722 6.598488 5.691764 5.141325 4.580729 5.998347 4.501166 3.723791 5.136018 1.082390 0.000000 6.654580 7.453685 6.300589 5.685149 5.995941 4.778294 3.862091 3.407353 4.863016 3.425274 2.540441 4.383375 1.076796 1.757975 0.000000 5.965609 6.593080 5.928547 4.685961 4.789910 3.747602 5.977984 5.450302 6.995626 5.556679 4.541033 6.474535 1.504003 2.116422 2.164403 0.000000 6.456454 6.941642 6.546288 5.092383 5.090481 4.150639 6.990400 6.367733 7.978420 6.615710 5.646683 7.490725 2.321609 2.689765 3.203424 1.158386 0.000000 4.801727 5.508355 4.805172 3.528288 3.647222 2.735088 6.081183 5.740972 7.151357 5.608356 4.461260 6.591545 2.386467 3.037574 2.540184 1.265129 2.103456 0.000000 3.217286 3.749624 3.413918 1.897281 2.306519 0.991222 7.247890 6.962666 8.336746 6.972729 5.843400 8.053403 4.103094 4.868965 4.170202 2.874480 3.240916 1.873840 0.000000 2.928813 3.954538 2.293519 3.175367 3.886641 3.346372 6.213310 6.495189 7.175679 5.969849 5.026461 7.000920 5.805043 6.543403 5.113024 5.407106 6.332209 4.283500 3.779700 0.000000 4.226682 5.231655 3.566576 4.099963 4.727638 3.874686 4.749870 5.072803 5.722464 4.462571 3.551428 5.511071 4.819530 5.514646 3.965417 4.783392 5.850720 3.863732 4.020531 1.508555 0.000000 5.002872 6.065504 4.616311 4.514019 4.772451 4.384924 4.778412 5.123396 5.739931 4.010488 2.887953 4.878648 4.341021 4.770575 3.514114 4.381884 5.481496 3.525574 4.206787 2.567232 1.547254 0.000000 5.319619 6.232977 4.461279 5.400842 6.150414 5.034652 3.922782 4.416092 4.768032 3.987923 3.475472 5.035597 5.412521 6.128272 4.432359 5.699550 6.794638 4.990821 5.246299 2.598778 1.500508 2.616280 0.000000 7.589962 8.599993 6.963839 7.831221 8.193433 7.996827 5.982818 6.916075 6.383175 5.440750 5.199732 5.755212 8.195233 8.531901 7.184220 8.548188 9.681052 7.750078 8.141826 4.818968 4.281807 4.249056 3.854720 0.000000 8.183997 9.249708 7.666044 8.164167 8.362796 8.290854 5.791509 6.720968 6.160269 4.916391 4.674438 4.992498 7.801011 7.953232 6.828223 8.257872 9.382825 7.570353 8.257579 5.405686 4.641865 4.100838 4.428578 1.501679 0.000000 7.914020 8.990095 7.390594 7.662704 7.872503 7.581311 4.501443 5.362469 4.956005 3.447982 3.168666 3.564008 6.394807 6.496769 5.422734 7.000644 8.130792 6.468477 7.416325 5.103525 4.000631 3.229206 3.826748 2.579681 1.564150 0.000000 9.688903 10.753846 9.177463 9.658293 9.807326 9.784339 6.560940 7.553166 6.712890 5.654502 5.650536 5.408650 8.936510 8.972795 7.975793 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7.580610 6.202552 9.186369 9.451175 8.954614 8.129382 8.463629 10.739852 0.000000 0.1542617 0.0846522 0.0744177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 496 496 496 496 496 MxSgAt= 49 MxSgA2= 49. 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. NBasis= 504 RedAO= T EigKep= 4.07D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 497 497 497 497 497 MxSgAt= 49 MxSgA2= 49. 1 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=0111110111110111111111111111111101101111111110000 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) 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. 22436 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 4. 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= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=0 IntGTp=1. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 5.03D-14 1.00D-09 XBig12= 2.05D-01 8.29D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.03D-14 1.00D-09 XBig12= 3.81D-02 8.24D-02. 120 vectors produced by pass 2 Test12= 5.03D-14 1.00D-09 XBig12= 7.25D-04 3.37D-03. 120 vectors produced by pass 3 Test12= 5.03D-14 1.00D-09 XBig12= 4.80D-06 2.45D-04. 120 vectors produced by pass 4 Test12= 5.03D-14 1.00D-09 XBig12= 1.44D-08 1.40D-05. 118 vectors produced by pass 5 Test12= 5.03D-14 1.00D-09 XBig12= 2.69D-11 5.33D-07. 38 vectors produced by pass 6 Test12= 5.03D-14 1.00D-09 XBig12= 3.44D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 756 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 299.159 2.737 288.582 6.335 4.379 273.543 -4.01278421e+02 -5.06707476e+02 -4.61980518e+02 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 47 48 49 6 1 1 6 8 8 6 1 1 6 8 8 6 1 1 6 8 8 1 8 15 8 8 8 15 8 8 8 15 8 8 8 6 1 1 12 8 1 1 8 1 1 8 1 1 1 1 1 1 -0.000000000 -0.000000000 -0.000000000 -0.000808973 -0.000856448 0.000287138 0.000906718 -0.000096263 0.000074182 -0.000809960 -0.005996431 -0.006103732 -0.003722607 0.003638597 -0.004913452 0.004338268 0.001083504 0.011186203 -0.000000000 -0.000000000 -0.000000000 -0.002233643 -0.000382363 0.003608190 0.002964732 0.000689204 0.000562039 -0.005443608 -0.013893165 0.004315751 -0.010080046 -0.002672037 -0.001133739 0.014987573 0.022715599 -0.005099885 -0.000000000 -0.000000000 -0.000000000 -0.000106818 0.008977704 0.000252152 0.009914310 -0.001897158 -0.003929743 0.082387775 -0.000754750 -0.029321032 -0.119631026 0.028499944 0.093457724 0.036111250 -0.046511252 -0.066129369 0.000115641 0.003334405 0.002826092 -0.003534195 -0.005502188 -0.002212969 -0.002594895 0.010058091 0.002396510 -0.002448764 -0.004512085 -0.000560570 0.003918527 -0.002512684 0.001929339 0.001910566 -0.013247115 -0.000362740 0.000546868 0.005294068 -0.000363852 0.001273977 0.001737802 0.002786184 0.003791737 0.002632427 -0.001089751 0.001629200 -0.003629727 -0.001861896 0.001886515 0.004692874 0.001893534 -0.001215912 0.002203287 0.004008768 -0.009327321 -0.003681163 -0.007689465 -0.004058002 -0.001302419 -0.002659956 -0.000000000 -0.000000000 -0.000000000 0.003893933 -0.002703752 0.001942038 -0.001264155 0.004451720 0.003763485 -0.000000000 -0.000000000 -0.000000000 -0.017301426 0.029807564 0.003793339 -0.003997377 -0.006989859 -0.000418702 0.005541285 -0.014873988 -0.004158475 0.000941728 0.011406088 -0.005679223 0.003811692 -0.001876181 0.004485679 -0.004502794 -0.009423408 0.000338139 -0.004707324 0.005927658 0.005433068 0.000616356 0.000229267 0.001123169 0.004180978 -0.004140030 -0.005885909 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.119631026 0.017253692 (Enter /opt/Gaussian16/g16/l716.exe) Closed 1 1 1 -2932.50650081701 -2932.50650081911 -0.000000002108 -2932.50650081909 0.000000000027 -2932.50650081907 0.000000000013 -2932.50650082 4 2.912883890327e+03 -1.597412182052e+04 5.672104946402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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/Gaussian16/g16/l716.exe) PT60472.600S Fri Apr 12 00:37:02 2024 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 49 C H H C O O C H H C O O C H H C O O H O P O O O P O O O P O O O C H H Mg O H H O H H O H H H H H H -0.513617 0.146155 0.205732 0.585639 -0.508214 -0.610034 -0.531441 0.140253 0.128780 0.615588 -0.592838 -0.602101 -0.592605 0.168070 0.189798 0.543658 -0.513915 -0.636906 0.429206 -0.700143 1.141794 -0.718798 -0.685395 -0.712548 1.123676 -0.754440 -0.749656 -0.680519 1.183906 -0.703808 -0.675443 -0.566781 -0.248290 0.201858 0.129833 0.508197 -0.826342 0.435740 0.460138 -0.811944 0.468406 0.462816 -0.852508 0.436436 0.461187 0.151696 0.181510 0.111798 0.176417 -4.00000 -19.05960 -19.05638 -19.04572 -19.04363 -19.02845 -19.01580 -19.01553 -19.00263 -18.99979 -18.99872 -18.97449 -18.97255 -18.95305 -18.95282 -18.95066 -18.94760 -18.92511 -18.92349 -10.22914 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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 C H H C O O C H H C O O C H H C O O H O P O O O P O O O P O O O C H H Mg O H H O H H O H H H H H H -0.510875 0.142601 0.207133 0.591300 -0.504993 -0.623335 -0.527588 0.138954 0.124658 0.620142 -0.596114 -0.610356 -0.579435 0.168437 0.192884 0.582224 -0.564848 -0.661141 0.427185 -0.705871 1.154689 -0.732650 -0.686312 -0.717455 1.133442 -0.753782 -0.749471 -0.690036 1.186922 -0.701967 -0.680521 -0.569230 -0.250266 0.195549 0.136196 0.508922 -0.825461 0.425711 0.502892 -0.813456 0.470236 0.468102 -0.852050 0.436328 0.457402 0.158781 0.187744 0.115705 0.173073 -4.00000 -4.00116716e+02 -5.07040116e+02 -4.61738578e+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1016.9952 -1288.7674 -1173.6224 2018.0659 -54177.7825 -86724.2292 -72023.4150 -68220.5119 -62079.1950 -78711.8809 16797.3597 -15749.0869 -1048.2728 -68220.5119 -62079.1950 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-0.000000062 -0.000000445 0.000000088 -0.000000314 -0.000000002 -0.000000124 -0.000000006 0.000000009 0.000000102 -0.000000013 -0.000000097 0.000000026 0.000000042 -0.000000014 -0.000000001 0.000000006 -0.000000007 0.000000002 -0.000000046 0.000000024 -0.000000015 0.000000034 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 505.2897829999999 AuxInfo=1/0/N:13,16,17,20,22,23,18,37,21,39;1,4,6,5;7,10,11,12;33,24,26,27,30,31,32,28,25,29;36;40;43/E:(4,5,6);;(3,4);(2,3,4)(5,6);;;/CRV:2.3,3.1,4.1,5-1,6.1,8.3,9.4,10.2;2.3,4.1;2.3,3-1,4.1;2.1,3-1,4.1,5-1,6.1,9.4,10.4;;;/rA:49nCHHC3O1OCHHC3OO1CHHC3O1OHO1P4OO1O1P4OO1OP4OO1OCHHMg6O3HH2O3HHO3HHHHHH/rB:s1;s1;s1;s4;s4;;s7;s7;s7;s10;s10;;s13;s13;s13;s16;s16;s6;;s20;s21;s21;;s24;s25;s25;s25;s28;s29;s29;s29;s32;s33;s33;s11s22s26s30;s21;s37;s18s37;s36;s40;s40;s36;s43;s43;s13;s7;s33;s1;/rC:49.1562,62.4761,62.1793;48.5042,61.6424,62.4714;50.1832,62.2814,62.4844;48.6679,63.7531,62.8152;48.0256,64.614,62.246;48.9843,63.8395,64.1301;55.6921,67.1173,65.446;55.0522,67.169,66.3381;56.7063,67.4047,65.7416;55.1563,68.1187,64.4188;53.9427,67.9885,64.046;55.9327,69.0392,64.0551;51.0233,67.8672,66.1433;50.9774,68.9577,66.0697;51.8473,67.4929,65.5344;49.66,67.288,65.7635;48.6364,67.7007,66.3074;49.6598,66.3481,64.8482;48.8253,64.7755,64.4239;51.6647,63.9596,62.0796;52.4641,65.0379,62.7833;52.0861,66.4867,62.3714;53.896,64.7583,63.1553;55.0496,65.5578,59.4307;55.0631,67.0701,59.4936;54.7954,67.6667,60.9216;56.1909,67.8035,58.7804;53.6217,67.5062,58.6138;52.5087,68.6521,58.7896;52.2611,68.9364,60.2808;51.3186,68.359,57.9216;53.2055,69.9996,58.1091;54.4092,70.5293,58.6673;55.0675,69.7341,59.0294;54.1869,71.2301,59.4819;53.1386,68.1742,61.9682;51.6135,65.0043,64.4362;51.1165,64.165,64.4015;50.7293,65.7886,64.5965;51.5441,68.986,63.2668;52.217,68.916,63.9745;51.1898,68.0704,63.2178;54.4398,70.0468,62.0451;54.9998,69.8128,62.8369;54.8541,69.4899,61.3443;51.2264,67.6223,67.165;55.7028,66.0883,65.1531;54.9544,71.0379,57.8999;49.1252,62.6114,61.1183;/R:/0/N:7,13,33,10,16,36,12,17,40,43,24,27,20,23,31,32,11,18,26,22,30,28,37,25,21,29,39;1,4,6,5/E:(9,10)(11,12)(13,14);/CRV:4.3,5.3,6.6,7.1,8.1,9.3,10.3,11.1,12.1,13.1,14.1,15.1,23.3,24.4,25.4,26.4,27.2;2.3,4.1 Gaussian 16 GINC-ZOIDBERG STEFANO Title Card Required ES64L-G16RevC.02 RB3LYP 6-31G(d) Freq #P 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 0 505.2897829999999 AuxInfo=1/0/N:13,16,17,20,22,23,18,37,21,39;1,4,6,5;7,10,11,12;33,24,26,27,30,31,32,28,25,29;36;40;43/E:(4,5,6);;(3,4);(2,3,4)(5,6);;;/CRV:2.3,3.1,4.1,5-1,6.1,8.3,9.4,10.2;2.3,4.1;2.3,3-1,4.1;2.1,3-1,4.1,5-1,6.1,9.4,10.4;;;/rA:49nCHHC3O1OCHHC3OO1CHHC3O1OHO1P4OO1O1P4OO1OP4OO1OCHHMg6O3HH2O3HHO3HHHHHH/rB:s1;s1;s1;s4;s4;;s7;s7;s7;s10;s10;;s13;s13;s13;s16;s16;s6;;s20;s21;s21;;s24;s25;s25;s25;s28;s29;s29;s29;s32;s33;s33;s11s22s26s30;s21;s37;s18s37;s36;s40;s40;s36;s43;s43;s13;s7;s33;s1;/rC:49.1562,62.4761,62.1793;48.5042,61.6424,62.4714;50.1832,62.2814,62.4844;48.6679,63.7531,62.8152;48.0256,64.614,62.246;48.9843,63.8395,64.1301;55.6921,67.1173,65.446;55.0522,67.169,66.3381;56.7063,67.4047,65.7416;55.1563,68.1187,64.4188;53.9427,67.9885,64.046;55.9327,69.0392,64.0551;51.0233,67.8672,66.1433;50.9774,68.9577,66.0697;51.8473,67.4929,65.5344;49.66,67.288,65.7635;48.6364,67.7007,66.3074;49.6598,66.3481,64.8482;48.8253,64.7755,64.4239;51.6647,63.9596,62.0796;52.4641,65.0379,62.7833;52.0861,66.4867,62.3714;53.896,64.7583,63.1553;55.0496,65.5578,59.4307;55.0631,67.0701,59.4936;54.7954,67.6667,60.9216;56.1909,67.8035,58.7804;53.6217,67.5062,58.6138;52.5087,68.6521,58.7896;52.2611,68.9364,60.2808;51.3186,68.359,57.9216;53.2055,69.9996,58.1091;54.4092,70.5293,58.6673;55.0675,69.7341,59.0294;54.1869,71.2301,59.4819;53.1386,68.1742,61.9682;51.6135,65.0043,64.4362;51.1165,64.165,64.4015;50.7293,65.7886,64.5965;51.5441,68.986,63.2668;52.217,68.916,63.9745;51.1898,68.0704,63.2178;54.4398,70.0468,62.0451;54.9998,69.8128,62.8369;54.8541,69.4899,61.3443;51.2264,67.6223,67.165;55.7028,66.0883,65.1531;54.9544,71.0379,57.8999;49.1252,62.6114,61.1183;/R:/0/N:7,13,33,10,16,36,12,17,40,43,24,27,20,23,31,32,11,18,26,22,30,28,37,25,21,29,39;1,4,6,5/E:(9,10)(11,12)(13,14);/CRV:4.3,5.3,6.6,7.1,8.1,9.3,10.3,11.1,12.1,13.1,14.1,15.1,23.3,24.4,25.4,26.4,27.2;2.3,4.1 Title Card Required 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 47 48 49 12 1 1 12 16 16 12 1 1 12 16 16 12 1 1 12 16 16 1 16 31 16 16 16 31 16 16 16 31 16 16 16 12 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 23.9850450 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 10.8000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "testclust_ener_opt_freq.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 1 1 1 4 4 6 6 7 7 7 10 10 11 12 13 13 13 15 16 16 18 18 20 21 21 21 22 24 25 25 25 26 26 28 29 29 29 30 32 33 33 37 37 40 40 43 43 2 3 4 5 6 19 38 8 9 10 11 12 41 44 14 15 16 41 17 18 19 39 21 22 23 37 36 25 26 27 28 36 45 29 30 31 32 36 33 34 35 38 39 41 42 44 45 1.0979 1.0889 1.5078 1.2156 1.3552 0.9938 2.1739 1.0991 1.0948 1.5314 1.2762 1.2579 1.9605 1.7183 1.0939 1.0908 1.5292 2.1436 1.2304 1.3119 1.8302 1.2329 1.5156 1.553 1.5057 1.8592 2.0293 1.5137 1.5706 1.5226 1.7441 2.0244 1.8725 1.6071 1.5381 1.5018 1.6627 2.049 1.4287 1.0939 1.0974 0.976 1.1928 0.979 0.983 0.9977 0.9863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 19 8 8 8 9 9 10 7 7 11 10 10 14 14 14 15 15 16 13 13 13 17 16 16 19 6 20 20 20 22 22 23 21 24 24 24 26 26 27 25 25 36 25 28 28 28 30 30 31 29 29 32 32 32 34 34 35 22 22 26 21 21 38 6 18 41 11 11 15 44 26 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 11 12 13 13 13 13 13 13 15 16 16 16 18 18 18 19 21 21 21 21 21 21 22 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 30 32 33 33 33 33 33 33 36 36 36 37 37 37 38 39 40 41 41 41 43 45 3 4 49 4 49 49 5 6 6 19 38 38 9 10 47 10 47 47 11 12 12 41 44 15 16 46 16 46 46 41 17 18 18 19 39 39 18 22 23 37 23 37 37 36 26 27 28 27 28 28 36 45 45 29 30 31 32 31 32 32 36 33 34 35 48 35 48 48 26 30 30 38 39 39 37 37 42 15 40 40 45 43 110.4705 109.7898 110.0268 109.8057 109.1326 107.5631 124.9913 112.8041 122.1755 108.0322 111.0784 88.7948 107.929 108.0628 105.8562 109.4852 108.4859 116.6683 117.5119 117.1633 125.247 143.0802 101.4971 109.6456 108.8739 107.4772 113.8821 108.1202 108.6457 107.9784 120.3196 116.406 123.2742 141.0225 117.8692 87.6077 143.5991 114.3452 118.9634 99.1267 118.0502 98.1235 102.2453 134.6116 114.5657 117.9269 102.8004 111.6638 102.8744 104.7979 134.8099 124.7323 70.4169 134.0663 110.4466 110.2691 104.0538 117.9577 108.3312 104.6946 131.3558 119.5758 111.5217 110.8633 108.9796 109.9077 106.0408 109.3916 108.586 104.5278 91.0317 102.524 116.5375 101.1155 129.2411 165.6642 102.5417 79.1166 131.6974 117.0626 101.2894 134.1859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 12 12 44 44 43 43 1 1 -1 -2 169.2593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.0051 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 2 2 3 3 49 49 1 1 5 5 4 38 4 19 8 8 9 9 47 47 7 12 7 11 10 10 10 14 16 46 14 14 15 15 46 46 13 13 13 13 17 17 16 39 16 19 20 23 37 20 20 22 22 23 23 21 21 24 24 27 27 28 28 24 26 27 25 25 45 45 25 36 25 25 25 28 31 32 28 30 31 29 29 29 29 29 21 39 21 38 42 42 44 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 12 13 13 13 13 13 13 13 13 13 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 30 30 32 32 32 37 37 37 37 40 40 43 4 4 4 4 4 4 6 6 6 6 19 19 38 38 10 10 10 10 10 10 11 11 12 12 41 41 43 15 15 15 16 16 16 16 16 16 41 41 18 18 18 18 19 19 39 39 22 22 22 37 37 37 37 37 37 36 36 26 26 26 26 26 26 28 28 28 36 36 36 36 45 45 29 29 29 30 30 30 32 32 32 36 36 33 33 33 38 38 39 39 41 41 45 5 6 5 6 5 6 19 38 19 38 18 18 37 37 11 12 11 12 11 12 41 41 44 44 15 40 45 41 41 41 17 18 17 18 17 18 11 40 19 39 19 39 6 6 37 37 36 36 36 38 39 38 39 38 39 26 30 36 45 36 45 36 45 29 29 29 22 30 22 30 43 43 30 31 32 36 36 36 33 33 33 22 26 34 35 48 6 6 18 18 11 15 26 -101.5511 76.5163 136.8056 -45.127 18.1606 -163.7719 167.0095 71.1685 -14.861 -110.702 -104.0582 7.7473 88.4724 -20.4153 -57.348 119.616 -174.6617 2.3023 61.6906 -121.3454 120.7603 -55.9319 175.2734 -8.024 -106.758 136.55 -92.2565 -25.6873 96.5686 -142.5817 -52.0052 128.1374 -174.6848 5.4577 64.7596 -115.0979 157.8647 -70.6495 141.9829 16.6413 -37.8699 -163.2116 -133.1432 0.6587 120.751 -28.3486 -138.1936 9.3017 117.8933 14.9307 -94.4399 131.3338 21.9632 -107.5317 143.0978 39.6127 135.7413 -87.4834 175.9815 135.1531 38.6181 23.2711 -73.2639 142.6036 23.3119 -93.5633 66.1908 -39.5181 -173.8763 80.4148 155.1924 23.6196 -34.8162 -166.9647 81.2457 2.7119 130.7696 -110.6501 -61.9815 55.5544 -177.7567 -86.5824 22.9278 36.1283 -86.6921 152.8551 -105.5967 15.0715 128.2859 18.0957 68.5929 -31.2643 76.1709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01530 0.00096 0.00143 0.00174 0.00194 0.00238 0.00279 0.00351 0.00360 0.00383 0.00434 0.00457 0.00623 0.00681 0.00734 0.00825 0.00869 0.01035 0.01139 0.01352 0.01734 0.01797 0.01823 0.01892 0.02054 0.02229 0.02342 0.02657 0.02796 0.03104 0.03545 0.03853 0.03955 0.04118 0.04369 0.04469 0.04906 0.04986 0.05341 0.05747 0.05923 0.06525 0.06527 0.06740 0.07131 0.07254 0.07577 0.08132 0.08680 0.09018 0.09211 0.09458 0.09983 0.10169 0.10954 0.11090 0.11901 0.12451 0.12832 0.12966 0.13189 0.13405 0.13583 0.14313 0.14649 0.14968 0.15149 0.15217 0.15296 0.16222 0.16499 0.17236 0.17868 0.18128 0.18827 0.19267 0.20019 0.20247 0.21309 0.22731 0.23231 0.24044 0.24069 0.24474 0.24720 0.25447 0.26236 0.27518 0.32170 0.32923 0.33200 0.33598 0.33835 0.34198 0.34542 0.35085 0.35930 0.36137 0.36990 0.37590 0.38327 0.39000 0.40350 0.41448 0.43811 0.44577 0.45816 0.46132 0.47086 0.49669 0.50706 0.52362 0.53263 0.55063 0.55676 0.57149 0.57924 0.71423 0.80364 0.86158 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R22 R43 R26 R21 D47 1 0.65922 -0.59776 0.24109 -0.16647 -0.10069 D92 D91 D42 D40 A35 Angle between quadratic step and forces= 80.64 degrees. 1 2 0.00000701 0.00000000 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000031 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.927693e-12 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 1 1 1 4 4 6 6 7 7 7 10 10 11 12 13 13 13 15 16 16 18 18 20 21 21 21 22 24 25 25 25 26 26 28 29 29 29 30 32 33 33 37 37 40 40 43 43 2 3 4 5 6 19 38 8 9 10 11 12 41 44 14 15 16 41 17 18 19 39 21 22 23 37 36 25 26 27 28 36 45 29 30 31 32 36 33 34 35 38 39 41 42 44 45 1.0979 1.0889 1.5078 1.2156 1.3552 0.9938 2.1739 1.0991 1.0948 1.5314 1.2762 1.2579 1.9605 1.7183 1.0939 1.0908 1.5292 2.1436 1.2304 1.3119 1.8302 1.2329 1.5156 1.553 1.5057 1.8592 2.0293 1.5137 1.5706 1.5226 1.7441 2.0244 1.8725 1.6071 1.5381 1.5018 1.6627 2.049 1.4287 1.0939 1.0974 0.976 1.1928 0.979 0.983 0.9977 0.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 19 8 8 8 9 9 10 7 7 11 10 10 14 14 14 15 15 16 13 13 13 17 16 16 19 6 20 20 20 22 22 23 21 24 24 24 26 26 27 25 25 36 25 28 28 28 30 30 31 29 29 32 32 32 34 34 35 22 22 26 21 21 38 6 18 41 11 11 15 44 26 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 11 12 13 13 13 13 13 13 15 16 16 16 18 18 18 19 21 21 21 21 21 21 22 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 30 32 33 33 33 33 33 33 36 36 36 37 37 37 38 39 40 41 41 41 43 45 3 4 49 4 49 49 5 6 6 19 38 38 9 10 47 10 47 47 11 12 12 41 44 15 16 46 16 46 46 41 17 18 18 19 39 39 18 22 23 37 23 37 37 36 26 27 28 27 28 28 36 45 45 29 30 31 32 31 32 32 36 33 34 35 48 35 48 48 26 30 30 38 39 39 37 37 42 15 40 40 45 43 110.4705 109.7898 110.0268 109.8057 109.1326 107.5631 124.9913 112.8041 122.1755 108.0322 111.0784 88.7948 107.929 108.0628 105.8562 109.4852 108.4859 116.6683 117.5119 117.1633 125.247 143.0802 101.4971 109.6456 108.8739 107.4772 113.8821 108.1202 108.6457 107.9784 120.3196 116.406 123.2742 141.0225 117.8692 87.6077 143.5991 114.3452 118.9634 99.1267 118.0502 98.1235 102.2453 134.6116 114.5657 117.9269 102.8004 111.6638 102.8744 104.7979 134.8099 124.7323 70.4169 134.0663 110.4466 110.2691 104.0538 117.9577 108.3312 104.6946 131.3558 119.5758 111.5217 110.8633 108.9796 109.9077 106.0408 109.3916 108.586 104.5278 91.0317 102.524 116.5375 101.1155 129.2411 165.6642 102.5417 79.1166 131.6974 117.0626 101.2894 134.1859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 12 44 43 1 -1 169.2593 -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 D91 D92 2 2 3 3 49 49 1 1 5 5 4 38 4 19 8 8 9 9 47 47 7 12 7 11 10 10 10 14 16 46 14 14 15 15 46 46 13 13 13 13 17 17 16 39 16 19 20 23 37 20 20 22 22 23 23 21 21 24 24 27 27 28 28 24 26 27 25 25 45 45 25 36 25 25 25 28 31 32 28 30 31 29 29 29 29 29 21 39 21 38 42 42 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 12 13 13 13 13 13 13 13 13 13 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 30 30 32 32 32 37 37 37 37 40 40 4 4 4 4 4 4 6 6 6 6 19 19 38 38 10 10 10 10 10 10 11 11 12 12 41 41 43 15 15 15 16 16 16 16 16 16 41 41 18 18 18 18 19 19 39 39 22 22 22 37 37 37 37 37 37 36 36 26 26 26 26 26 26 28 28 28 36 36 36 36 45 45 29 29 29 30 30 30 32 32 32 36 36 33 33 33 38 38 39 39 41 41 5 6 5 6 5 6 19 38 19 38 18 18 37 37 11 12 11 12 11 12 41 41 44 44 15 40 45 41 41 41 17 18 17 18 17 18 11 40 19 39 19 39 6 6 37 37 36 36 36 38 39 38 39 38 39 26 30 36 45 36 45 36 45 29 29 29 22 30 22 30 43 43 30 31 32 36 36 36 33 33 33 22 26 34 35 48 6 6 18 18 11 15 -101.5511 76.5163 136.8056 -45.127 18.1606 -163.7719 167.0095 71.1685 -14.861 -110.702 -104.0582 7.7473 88.4724 -20.4153 -57.348 119.616 -174.6617 2.3023 61.6906 -121.3454 120.7603 -55.9319 175.2734 -8.024 -106.758 136.55 -92.2565 -25.6873 96.5686 -142.5817 -52.0052 128.1374 -174.6848 5.4577 64.7596 -115.0979 157.8647 -70.6495 141.9829 16.6413 -37.8699 -163.2116 -133.1432 0.6587 120.751 -28.3486 -138.1936 9.3017 117.8933 14.9307 -94.4399 131.3338 21.9632 -107.5317 143.0978 39.6127 135.7413 -87.4834 175.9815 135.1531 38.6181 23.2711 -73.2639 142.6036 23.3119 -93.5633 66.1908 -39.5181 -173.8763 80.4148 155.1924 23.6196 -34.8162 -166.9647 81.2457 2.7119 130.7696 -110.6501 -61.9815 55.5544 -177.7567 -86.5824 22.9278 36.1283 -86.6921 152.8551 -105.5967 15.0715 128.2859 18.0957 68.5929 -31.2643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0.000000 1.097949 0.000000 1.088887 1.796494 0.000000 1.507764 2.144718 2.138131 0.000000 2.419326 3.018261 3.186434 1.215604 0.000000 2.386149 2.794425 2.563905 1.355169 2.251366 0.000000 8.656094 9.512466 7.905978 8.220575 8.676513 7.580893 0.000000 8.606999 9.400541 7.902344 8.052254 8.523344 7.265031 1.099101 0.000000 9.694436 10.543727 8.911067 9.301226 9.765320 8.656573 1.094778 1.774088 0.000000 8.535448 9.485994 7.908708 7.983067 8.237204 7.515901 1.531365 2.144023 2.159179 0.000000 7.535341 8.504691 7.010309 6.875902 7.045633 6.465916 2.403987 2.675159 3.294366 1.276162 0.000000 9.618295 10.601955 9.010618 9.069567 9.240008 8.678850 2.384569 3.079800 2.472715 1.257888 2.250263 0.000000 6.947100 7.653510 6.730141 5.792250 5.895678 4.942971 4.779728 4.093576 5.715880 4.485413 3.596748 5.462228 0.000000 7.775703 8.519212 7.619586 6.558461 6.496313 5.824966 5.099377 4.458142 5.944660 4.570830 3.718578 5.349740 1.093895 0.000000 6.608015 7.401753 6.263517 5.611501 5.805831 4.849366 3.864042 3.319951 4.864146 3.547615 2.617596 4.611866 1.090820 1.785730 0.000000 6.021077 6.636687 6.007685 4.708719 4.711086 3.875105 6.042844 5.424059 7.047286 5.719090 4.667200 6.732901 1.529197 2.148789 2.208845 0.000000 6.678846 7.171811 6.810083 5.270688 5.137713 4.446396 7.131975 6.437886 8.095116 6.800827 5.775345 7.752446 2.398358 2.667774 3.309229 1.230430 0.000000 4.729512 5.397017 4.732832 3.442547 3.528396 2.695376 6.110359 5.654299 7.180962 5.790542 4.655946 6.871618 2.417432 3.168271 2.562511 1.311915 2.237488 0.000000 3.230230 3.705583 3.438915 1.912571 2.325681 0.993806 7.326711 6.940251 8.411766 7.159479 6.054286 8.296332 4.164869 4.983043 4.213065 2.967102 3.484271 1.830165 0.000000 2.915936 3.938398 2.274849 3.092637 3.701225 3.376901 6.125650 6.317496 7.120115 5.912815 5.028802 6.922479 5.674017 6.432271 4.945018 5.354249 6.406318 4.170060 3.771359 0.000000 4.227146 5.225555 3.590242 4.007819 4.490969 3.919045 4.672677 4.886411 5.687633 4.406178 3.533754 5.446029 4.622835 5.326867 3.738460 4.669850 5.844775 3.720776 4.000092 1.515555 0.000000 4.970444 6.025489 4.617194 4.399281 4.473344 4.440938 4.780574 4.999846 5.791949 4.035014 2.916681 4.913877 4.154838 4.583940 3.327771 4.246697 5.372779 3.469939 4.215852 2.578577 1.552961 0.000000 5.350350 6.264802 4.513339 5.334757 5.942248 5.091158 3.746714 4.156757 4.646426 3.804863 3.351134 4.825310 5.181322 5.886160 4.163576 5.580880 6.801302 4.831013 5.227015 2.602708 1.505691 2.622578 0.000000 7.196079 8.210850 6.613770 7.445690 7.625900 7.862901 6.247244 7.092826 6.780980 5.608020 5.332377 5.855290 8.161080 8.498122 7.159189 8.493862 9.644211 7.682663 8.017816 4.585725 4.265583 4.277017 3.980266 0.000000 7.950381 9.019177 7.462582 7.933117 7.945781 8.299761 5.985732 6.845277 6.469082 5.036419 4.777351 5.043885 7.821382 7.968763 6.856477 8.279664 9.387697 7.641222 8.275418 5.283196 4.659095 4.181465 4.484951 1.513659 0.000000 7.766848 8.847177 7.260608 7.513230 7.543497 7.662318 4.644958 5.445384 5.191493 3.544630 3.254576 3.604943 6.444765 6.538091 5.477143 7.068231 8.181807 6.597791 7.501112 4.988512 3.976408 3.291610 3.775858 2.595146 1.570629 0.000000 9.456179 10.519809 8.961321 9.448846 9.426350 9.811603 6.719372 7.669342 6.991602 5.741160 5.728432 5.423670 8.995582 9.035862 8.036140 9.575082 10.664783 9.032769 9.760572 6.793153 6.128705 5.610568 5.803397 2.601607 1.522623 2.559478 0.000000 7.612847 8.686425 7.355556 7.501891 7.271538 8.085809 7.149578 7.862915 7.767214 6.035520 5.462997 6.107209 7.973420 8.042990 7.144454 8.176858 9.169696 7.476996 8.013681 5.331109 4.981750 4.185339 5.315257 2.550055 1.744085 2.594114 2.591667 0.000000 7.802032 8.872812 7.723064 7.413335 6.953543 8.006454 7.536378 8.102431 8.216165 6.243527 5.488751 6.292752 7.543155 7.445680 6.875554 7.655772 8.509846 7.080316 7.767878 5.792786 5.386505 4.206746 6.012167 4.054912 3.086007 3.278081 3.778756 1.607105 0.000000 7.414791 8.492015 7.311820 6.797120 6.362787 7.178634 6.462231 6.899704 7.205986 5.116048 4.231243 5.266570 6.086428 5.929613 5.464018 6.288334 7.140450 5.858933 6.803119 5.325423 4.637072 3.225257 5.328489 4.462454 3.457465 2.906176 4.356394 2.583683 1.538063 0.000000 7.577114 8.586863 7.684163 7.224156 6.600781 8.026236 8.791188 9.284045 9.544044 7.549712 6.673166 7.705277 8.241672 8.177185 7.680105 8.086599 8.828908 7.400880 7.831820 6.063328 5.998190 4.888258 6.855667 4.903555 4.260696 4.644090 4.978463 2.551587 1.501837 2.605192 0.000000 9.463961 10.534453 9.372809 9.041958 8.541168 9.592636 8.265694 8.896112 8.788887 6.867018 6.311522 6.611759 8.594088 8.332003 7.953869 8.860813 9.663086 8.445203 9.292690 7.390657 6.856940 5.635715 7.308460 4.987758 3.734962 3.985126 3.766514 2.577800 1.662683 2.595911 2.507365 0.000000 10.236213 11.327614 10.022792 9.802228 9.410011 10.199213 7.696571 8.399156 8.067466 6.280728 5.966787 5.793875 8.627900 8.309161 7.933407 9.133241 9.984842 8.845413 9.870287 7.895350 7.133022 5.954741 7.328664 5.070327 3.616075 3.664046 3.258400 3.124346 2.674049 3.123267 3.849349 1.428676 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7.966264 7.155131 7.803816 4.590230 4.290836 5.029699 5.013492 5.408281 4.640708 5.295359 5.188950 4.441994 5.176759 5.141781 0.000000 11.190880 12.279168 10.975367 10.805039 10.400215 11.237191 8.535740 9.283423 8.818226 7.145484 6.935161 6.545094 9.667499 9.321471 8.972540 10.194547 11.033628 9.914911 10.924518 8.854091 8.127108 6.995342 8.256707 5.690694 4.277280 4.530035 3.572928 3.841648 3.530592 4.164003 4.516139 2.044611 1.070022 1.728737 1.768860 5.296145 9.502084 10.209663 9.500096 6.681641 6.992614 7.159495 4.292950 5.086942 3.777597 10.554861 8.812985 0.000000 1.070080 1.776308 1.759131 2.095744 2.547815 3.255624 9.064000 9.118556 10.090724 8.808975 7.790656 9.812408 7.515143 8.259715 7.123289 6.613205 7.284726 5.306715 3.962351 3.031624 4.450642 5.035414 5.614238 6.828506 7.601236 7.599123 9.074569 7.102903 7.304904 7.109230 6.932961 8.960533 9.829596 9.508258 10.128255 6.911918 4.788108 4.142232 4.976545 7.148692 7.580610 6.202552 9.186369 9.451175 8.954614 8.129382 8.463629 10.739852 0.000000 0.1542617 0.0846522 0.0744177 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. NBasis= 504 RedAO= T EigKep= 4.07D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 497 497 497 497 497 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2932.50650081898 -2932.50650082 1 2.912883894193e+03 -1.597412181694e+04 5.672104938956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=0111110111110111111111111111111101101111111110000 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) 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. 22436 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 4. 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= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=0 IntGTp=1. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.03D-14 1.00D-09 XBig12= 1.47D+02 2.31D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.03D-14 1.00D-09 XBig12= 3.59D+01 1.15D+00. 123 vectors produced by pass 2 Test12= 5.03D-14 1.00D-09 XBig12= 4.08D-01 3.73D-02. 123 vectors produced by pass 3 Test12= 5.03D-14 1.00D-09 XBig12= 2.82D-03 3.48D-03. 123 vectors produced by pass 4 Test12= 5.03D-14 1.00D-09 XBig12= 7.90D-06 1.91D-04. 121 vectors produced by pass 5 Test12= 5.03D-14 1.00D-09 XBig12= 1.43D-08 8.09D-06. 37 vectors produced by pass 6 Test12= 5.03D-14 1.00D-09 XBig12= 1.78D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 5.03D-14 1.00D-09 XBig12= 1.87D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-15 Solved reduced A of dimension 776 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.801 5.746 252.069 0.612 4.373 241.748 303.571 1.313 295.099 4.884 4.488 275.966 (Enter /opt/Gaussian16/g16/l716.exe) PT17593.300S Fri Apr 12 00:55:37 2024 -19.05960 -19.05638 -19.04572 -19.04363 -19.02845 -19.01580 -19.01553 -19.00263 -18.99979 -18.99872 -18.97449 -18.97255 -18.95305 -18.95282 -18.95066 -18.94760 -18.92511 -18.92349 -10.22914 -10.20687 -10.18269 -10.10602 -10.09424 -10.08943 -10.07656 -6.51926 -6.50197 -6.48096 -4.68418 -4.68294 -4.68100 -4.66840 -4.66424 -4.66309 -4.64704 -4.64369 -4.64235 -2.92655 -1.67189 -1.67147 -1.67076 -1.00366 -0.96293 -0.93147 -0.92219 -0.91871 -0.91667 -0.91407 -0.87439 -0.87381 -0.86885 -0.84613 -0.83900 -0.83242 -0.80369 -0.78756 -0.78684 -0.77327 -0.76151 -0.74743 -0.65734 -0.63878 -0.61944 -0.57295 -0.51570 -0.47422 -0.44725 -0.43750 -0.41907 -0.41334 -0.40616 -0.39381 -0.39031 -0.38913 -0.37809 -0.37007 -0.36311 -0.35772 -0.34495 -0.34256 -0.33715 -0.33453 -0.33158 -0.32604 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140.5705 155.8509 157.6946 164.9160 168.2331 181.2957 190.0459 195.3143 216.3525 228.5262 245.9965 248.9465 250.8741 268.4796 288.1627 302.8565 310.4344 339.5737 352.0976 365.9025 385.2074 400.2999 409.8294 412.4790 421.0516 434.3706 435.9069 475.2936 480.0406 494.4146 514.2623 519.7223 522.3171 526.3022 550.1109 551.4818 579.1129 629.3219 635.9951 661.9679 672.5251 676.3342 705.3927 714.8168 743.4577 746.7973 751.1134 758.7033 767.2346 768.0731 810.4519 834.4141 871.4607 881.1606 902.3797 919.1943 965.4194 981.6031 1003.9442 1029.7822 1057.8430 1106.5379 1123.3944 1128.2048 1144.8701 1150.5592 1172.5204 1193.0587 1196.3287 1213.9694 1229.9252 1235.5407 1244.0077 1258.2251 1309.2535 1328.4961 1395.6561 1400.9001 1411.0193 1417.4257 1431.9591 1462.3860 1493.3999 1637.1193 1721.9828 1734.5830 1747.8816 1777.3739 1811.9013 2946.3070 2953.2607 2964.3160 2991.2439 2992.1703 3004.8267 3038.4987 3064.9644 3252.9973 3355.0401 3483.7989 3556.4932 3642.6399 3687.9234 1.5043 16.6468 12.7538 13.0091 14.2575 14.7083 11.1534 13.6645 12.7594 12.2318 10.2246 11.3165 13.0831 10.8745 11.6119 11.5961 9.8165 9.2233 15.3068 8.4847 11.5231 12.4657 11.0796 9.6373 12.4584 10.7973 6.9996 11.5120 8.4202 15.5818 13.6727 12.2394 15.8005 4.6569 17.0494 12.6198 10.3394 13.0968 1.3809 6.9361 8.4419 3.2593 7.6229 6.5882 15.2931 10.8429 15.2580 8.3519 9.4297 15.7392 1.6733 3.4086 5.7535 1.3284 13.7052 1.1896 3.2221 1.7299 8.3634 1.9122 1.1200 2.9073 1.9571 3.8310 1.5293 1.3338 1.2910 2.0107 2.3959 4.5824 3.1254 6.9947 1.3810 8.4103 4.9404 1.2747 1.5265 16.6722 9.5148 1.0758 1.0941 1.0759 6.3695 1.0719 1.7366 1.0975 18.2356 1.6156 17.0797 10.3025 1.0648 1.2169 1.0346 1.1433 2.9704 1.4758 8.0390 1.0519 1.0201 1.0291 7.7880 1.0916 2.1081 1.0908 1.8019 7.4332 1.0081 1.0080 1.0079 1.0080 1.0080 1.0080 1.0079 1.0080 1.0674 1.0671 1.0644 1.0512 1.0753 1.0642 0.3080 0.0031 0.0128 0.0203 0.0266 0.0328 0.0265 0.0384 0.0397 0.0436 0.0411 0.0534 0.0697 0.0669 0.0843 0.0961 0.0892 0.1074 0.2191 0.1243 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