22-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 (5D, 7F) def2SVP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.2146609999998 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.5139,1.1969,.635;2.0161,2.6178,.5699;.9297,3.0696,1.5275;1.07,.8023,-.3027;2.1852,.4125,1.0387;.1492,3.7398,1.1109;1.2231,3.4829,2.5139;.5071,1.6491,1.634;2.8527,3.1703,-.3796;3.4768,2.497,-1.2522;3.0156,4.6827,-.4207;2.6747,5.5545,.6251;3.5549,5.2407,-1.5889;2.8504,6.9335,.4978;2.2871,5.1588,1.5653;3.7268,6.6168,-1.724;3.8382,4.5464,-2.3831;3.372,7.473,-.6791;2.5826,7.5915,1.329;4.1431,7.0266,-2.6486;3.5075,8.5532,-.7784;-1.0832,1.1609,1.6252;-1.9555,1.4322,.4289;-.9576,-.6256,1.9505;-.0041,-1.1657,2.8233;-1.8605,-1.4743,1.3013;.0366,-2.5405,3.049;.715,-.5088,3.3182;-1.8189,-2.8497,1.5293;-2.59,-1.0443,.6109;-.8718,-3.3825,2.4041;.784,-2.9581,3.7276;-2.5257,-3.5081,1.0187;-.8372,-4.4602,2.5817;-1.7569,1.9626,3.1147;-1.0344,2.0526,4.3115;-3.0464,2.4996,3.0426;-1.6029,2.667,5.4258;-.0207,1.6489,4.3675;-3.6139,3.1139,4.159;-3.5949,2.4354,2.0998;-2.8932,3.1961,5.3505;-1.0354,2.7375,6.3567;-4.6211,3.5328,4.097;-3.3367,3.6784,6.2251; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-120749.inp" -scrdir="/tmp/" oldchk=3aO-_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk chk=3aO-_wB97XD_def2svp_SMD-DCM_scan.chk mem=64gb nproc=16 #p nosymm opt=(loose,modredundant) geom=checkpoint uwb97xd/def2svp scr 1/7=-1,18=120,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/7=-1,18=20,19=15,26=3/3(-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 3aO- Redundant internal coordinates found in file. (old form). D S 20 18.000 2 8 22 23 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 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.5085 1.1099 1.1085 1.4887 1.517 1.3808 1.11 1.109 1.4858 1.6636 1.2665 1.5217 1.4035 1.4024 1.396 1.0913 1.3933 1.0923 1.3957 1.0935 1.3967 1.0937 1.0931 1.5052 1.8202 1.8207 1.4009 1.399 1.3938 1.0926 1.3947 1.0926 1.3964 1.0925 1.3951 1.0926 1.0928 1.4009 1.3987 1.3937 1.0926 1.3949 1.0926 1.3966 1.0925 1.3949 1.0926 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 115.5683 118.721 88.1642 107.3594 113.858 112.3361 90.8527 127.4645 138.4845 116.5173 118.8849 87.9468 107.1458 113.8388 111.5818 92.8658 123.6296 123.51 124.0263 118.7568 117.1924 124.8361 117.3321 117.8304 121.0029 120.2028 118.7793 121.4123 116.9006 121.6862 120.3846 119.6224 119.9919 120.1041 119.9339 119.9618 119.2556 120.3243 120.4186 120.3489 102.7747 102.7197 111.036 110.8767 108.1516 122.4598 117.9027 119.6365 120.0679 119.8937 120.0347 120.2064 119.0377 120.7545 120.0669 119.842 120.0903 119.9606 119.9016 120.1373 120.0597 119.9362 120.0036 122.435 117.905 119.6598 120.069 119.9076 120.0208 120.1891 118.9941 120.8156 120.0502 119.8585 120.0908 119.9627 119.8954 120.1417 120.0677 119.9384 119.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 2 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 112.5819 -50.1401 -117.6768 79.6011 -3.0937 -165.8157 3.1623 137.3637 -114.0944 20.107 123.6015 -102.1971 -112.6271 116.7147 3.1 46.5386 -84.1196 162.2656 -10.252 167.8967 -163.6337 14.5151 -3.1448 -137.4277 115.0574 -19.2255 -123.5175 102.1996 -59.3303 64.6746 176.925 0.8637 61.4958 -174.4993 -62.249 17.6231 -162.82 -164.1018 15.4551 -179.5871 1.8398 0.858 -177.7151 179.2545 -1.0958 -1.1568 178.493 -0.0228 -179.653 178.5702 -1.06 0.6168 -179.5595 -179.0162 0.8076 -0.5424 179.895 179.0864 -0.4762 0.2505 179.8127 -179.5732 -0.011 36.7388 -143.6285 166.7008 -13.6665 -71.4365 108.1962 -39.5902 140.5747 -169.4163 10.7486 68.623 -111.2121 179.1816 -1.5138 -0.4449 178.8597 -179.1443 1.2858 0.4992 -179.0707 0.0897 179.7816 -179.2139 0.478 -0.1975 -179.9323 179.3649 -0.3699 0.2145 179.9298 -179.4766 0.2387 -0.1607 -179.8758 179.5734 -0.1417 -179.4286 1.156 0.4037 -179.0117 179.4218 -0.9812 -0.418 179.179 -0.1082 -179.8439 179.3066 -0.4291 0.1363 179.9286 -179.4533 0.3391 -0.1757 -179.9343 179.5595 -0.1991 0.1617 179.9202 -179.6301 0.1284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 45 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. local minimum Step number 6 out of a maximum of 262 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00292 0.00316 0.00630 0.00749 0.00953 0.01578 0.01635 0.01749 0.01985 0.02083 0.02097 0.02112 0.02120 0.02128 0.02133 0.02140 0.02143 0.02145 0.02147 0.02147 0.02150 0.02154 0.02155 0.02156 0.02158 0.02159 0.02168 0.02186 0.02218 0.02263 0.02445 0.02616 0.02744 0.04069 0.04118 0.04965 0.06067 0.06300 0.06606 0.07241 0.07814 0.07978 0.08560 0.08908 0.09672 0.10517 0.14722 0.15502 0.15876 0.15968 0.15990 0.15998 0.16000 0.16002 0.16003 0.16004 0.16007 0.16013 0.16022 0.16061 0.16198 0.17382 0.18920 0.21724 0.21958 0.21993 0.22001 0.22015 0.22046 0.22060 0.22757 0.23545 0.23608 0.23641 0.24093 0.24433 0.24793 0.25267 0.25805 0.25970 0.26892 0.29678 0.32522 0.32590 0.32706 0.32870 0.33009 0.33797 0.34308 0.34389 0.34420 0.34454 0.34493 0.34493 0.34511 0.34513 0.34518 0.34522 0.34523 0.34529 0.34570 0.34607 0.35543 0.38718 0.40519 0.41600 0.41918 0.42036 0.42087 0.42392 0.42958 0.44100 0.45758 0.45833 0.45996 0.46023 0.46124 0.46274 0.46398 0.46539 0.46597 0.46936 0.47200 0.51738 0.58031 0.74065 0.77686 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -4.06507114e-04 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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5.939878 4.336967 7.587393 8.027097 8.764572 8.860402 10.035559 10.162621 8.044650 11.203950 10.152222 11.269287 10.406369 12.171101 12.273729 2.888856 2.653705 2.155063 3.405216 1.092472 3.884764 4.304778 2.164728 0.000000 5.651367 6.694099 6.445160 6.198861 4.943942 7.317005 6.327801 5.326897 7.743070 8.024127 8.882825 9.055674 10.036400 10.302299 8.344105 11.178608 10.094866 11.306258 10.592853 12.080444 12.287348 4.622367 5.326702 2.797050 2.415908 2.416583 1.395427 3.408258 1.396270 3.410745 0.000000 5.169712 5.850490 5.805757 5.976919 4.338885 6.833476 5.489766 5.059294 6.669430 6.949352 7.644656 7.817388 8.698761 8.967416 7.218742 9.751266 8.788568 9.878744 9.286907 10.608818 10.814726 4.981448 6.105697 3.412812 2.158143 3.884879 1.092565 2.488460 3.409560 4.977208 2.161768 0.000000 6.587201 7.821195 7.421450 6.859612 6.077544 8.090947 7.479835 6.111367 8.997353 9.281564 10.218109 10.382671 11.424524 11.675928 9.606474 12.614527 11.464203 12.737012 11.939158 13.541904 13.741114 4.944036 5.065207 3.411525 3.883903 2.157801 3.409053 4.977193 1.092723 2.494499 2.161771 4.312665 0.000000 6.622179 7.646947 7.465236 7.163235 5.833436 8.366734 7.303090 6.381506 8.624641 8.835332 9.756163 9.952425 10.860894 11.172783 9.269801 11.993933 10.885083 12.143470 11.465014 12.866150 13.111114 5.715148 6.385121 3.889877 3.406287 3.406739 2.159796 4.310826 2.160742 4.314225 1.092827 2.490282 2.490115 0.000000 4.177756 4.480323 3.134629 4.735812 4.666570 3.222414 3.037943 2.713046 5.816023 6.780871 6.440026 6.015088 7.836592 7.104446 5.007364 8.704325 8.327500 8.390288 7.088281 9.773802 9.264612 1.822634 2.753132 2.932345 3.666774 3.788246 4.886138 3.648962 4.976631 3.852136 5.433089 5.646472 5.784304 6.476678 0.000000 4.699537 4.739278 3.386118 5.487435 5.037417 3.650820 2.813576 3.326877 5.972346 7.012265 6.403445 5.800351 7.798003 6.769759 4.739673 8.549082 8.386590 8.103831 6.632740 9.633286 8.913780 2.843063 4.047543 3.368279 3.614373 4.328568 4.688246 3.421373 5.257178 4.658484 5.407794 5.249248 6.132898 6.363637 1.401177 0.000000 5.167332 5.423631 4.027622 5.525589 5.800232 3.740891 4.054068 3.726759 6.721163 7.712327 7.245379 6.732070 8.616469 7.716982 5.730228 9.408711 9.146650 9.015514 7.606682 10.475047 9.831832 2.757523 3.024628 4.062609 4.984866 4.637743 6.161972 5.033975 5.883447 4.391632 6.544685 6.978920 6.534610 7.574641 1.397987 2.419258 0.000000 5.985599 5.836537 4.406522 6.762457 6.379763 4.449623 3.709352 4.605140 6.979244 8.104093 7.171035 6.336942 8.536763 7.084399 5.248953 9.111499 9.243550 8.469051 6.731870 10.203049 9.155076 4.129507 5.162914 4.683729 4.902337 5.497339 5.842747 4.697607 6.348849 5.739795 6.499509 6.325535 7.138747 7.378287 2.421158 1.393333 2.790205 0.000000 4.390541 4.426498 3.294354 5.313442 4.528024 3.861200 2.575021 3.214911 5.593000 6.568054 6.073044 5.563571 7.438043 6.572589 4.561616 8.226319 7.982569 7.853918 6.517085 9.289822 8.690036 3.008995 4.415439 3.071754 2.900513 4.169161 3.897071 2.567714 4.913538 4.740474 4.799173 4.315688 5.879371 5.709855 2.169351 1.092771 3.413249 2.153261 0.000000 6.360176 6.404224 4.916145 6.794395 6.998744 4.522847 4.719122 4.902812 7.628861 8.716191 7.930005 7.197089 9.288262 7.991355 6.155781 9.919857 9.936530 9.342071 7.689830 10.998588 10.047695 4.073809 4.410476 5.208541 5.987027 5.747924 7.082523 5.976490 6.880292 5.529951 7.475293 7.822582 7.490963 8.448212 2.422230 2.793178 1.395420 2.417794 3.885857 0.000000 5.220518 5.635753 4.378269 5.357744 5.912897 3.995093 4.656832 3.896131 6.925137 7.822209 7.558332 7.182929 8.887884 8.216378 6.257431 9.743405 9.335327 9.450578 8.191042 10.778890 10.296584 2.837811 2.538835 4.296703 5.406555 4.706650 6.594204 5.541382 6.032553 4.243815 6.859191 7.490361 6.591680 7.903855 2.150652 3.403696 1.092599 3.882670 4.308716 2.168801 0.000000 6.708428 6.582178 5.074898 7.331367 7.245842 4.831627 4.574136 5.261848 7.742804 8.891147 7.895001 7.014233 9.250247 7.691678 5.936113 9.778986 9.980156 9.081607 7.269429 10.868834 9.721564 4.616673 5.310131 5.462903 5.952816 6.115160 6.946171 5.837751 7.084430 6.116304 7.455938 7.539935 7.762148 8.361389 2.795685 2.417325 2.415222 1.396974 3.404626 1.394216 3.411151 0.000000 6.607657 6.337528 4.994120 7.479574 6.907646 5.133542 4.120864 5.322353 7.374833 8.508628 7.437437 6.515187 8.756037 7.131052 5.457407 9.230816 9.511396 8.504625 6.688541 10.308049 9.118229 4.998785 6.143445 5.317835 5.284949 6.150493 6.069478 5.001748 6.835033 6.518304 6.796762 6.388425 7.639540 7.580247 3.410420 2.156154 3.882623 1.092436 2.475363 3.408234 4.975057 2.162353 0.000000 7.202968 7.247615 5.778635 7.529111 7.903129 5.244290 5.669370 5.775513 8.442483 9.524518 8.701518 7.948254 10.025504 8.671773 6.942606 10.611043 10.682688 10.000742 8.327204 11.673901 10.661334 4.915604 4.988530 6.126395 6.999178 6.546290 8.087845 7.025049 7.698021 6.186424 8.397446 8.864561 8.219478 9.362884 3.411201 3.885751 2.159058 3.409076 4.978415 1.092576 2.500252 2.160406 4.311931 0.000000 7.747355 7.527574 6.019261 8.381140 8.292164 5.715207 5.453669 6.315232 8.626348 9.809735 8.644972 7.651125 9.963003 8.173769 6.592515 10.375262 10.755596 9.562951 7.623214 11.455178 10.107107 5.709254 6.364595 6.510985 6.948028 7.116709 7.875110 6.814662 8.022973 7.104783 8.367911 8.417173 8.658234 9.223956 3.888457 3.406917 3.406013 2.161012 4.304416 2.159102 4.316181 1.092773 2.490446 2.489285 0.000000 0.2808789 0.1110014 0.0918405 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 482 479 480 482 482 MxSgAt= 45 MxSgA2= 45. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 483 481 483 483 483 MxSgAt= 45 MxSgA2= 45. 1 0.0000 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 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00005 0.00011 0.00022 0.00017 -0.00005 -0.00014 0.00008 0.00012 0.00005 0.00011 -0.00005 -0.00014 -0.00003 -0.00005 0.00005 0.00027 0.00016 0.00005 -0.00015 0.00010 -0.00004 0.00007 0.00006 -0.00005 0.00002 0.00003 -0.00004 -0.00001 0.00006 -0.00019 0.00008 -0.00000 0.00009 0.00010 -0.00004 -0.00000 0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00008 0.00006 -0.00002 -0.00005 0.00003 0.00004 0.00002 0.00004 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00010 0.00006 0.00002 -0.00005 0.00004 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00007 0.00003 -0.00000 0.00003 0.00004 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00007 0.00006 -0.00002 -0.00005 0.00003 0.00004 0.00002 0.00004 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00009 0.00005 0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00006 0.00003 -0.00000 0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 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 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 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-0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 0.8384 0.4426 -0.3181 -0.2905 0.8567 0.4263 0.4612 -0.265 0.8468 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 C 13 -0.3967 -0.1173 0.9104 -0.5413 0.8309 -0.1288 0.7414 0.5439 0.3931 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 H 1 -0.4967 -0.5135 0.6997 0.4043 0.5765 0.7101 0.768 -0.6356 0.0787 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 H 1 0.3035 0.8132 -0.4965 0.0521 0.5062 0.8609 0.9514 -0.2872 0.1112 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 H 1 -0.4912 -0.4937 0.7176 0.7943 -0.592 0.1364 0.3575 0.637 0.683 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 H 1 0.5843 -0.1951 0.7878 0.7522 0.4947 -0.4353 -0.3048 0.8469 0.4358 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 N 14 -0.5764 0.2024 0.7917 0.1846 0.9761 -0.1151 0.7961 -0.0799 0.5999 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 C 13 0.822 0.1563 0.5476 -0.5618 0.3802 0.7347 0.0934 0.9116 -0.4003 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 10 O 17 -0.1142 0.9698 -0.2157 -0.3521 0.1635 0.9216 0.929 0.1812 0.3227 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 0.9491 -0.0724 0.3067 -0.2932 -0.5594 0.7753 -0.1154 0.8257 0.5522 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 0.2141 0.8111 -0.5442 -0.137 0.5766 0.8055 0.9672 -0.0979 0.2345 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 C 13 0.2321 0.866 -0.4429 -0.2854 0.4959 0.8201 0.9299 -0.0639 0.3623 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 C 13 -0.262 -0.3723 0.8903 0.9638 -0.0545 0.2609 -0.0486 0.9265 0.3732 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 H 1 -0.0183 0.9679 0.2507 -0.3946 -0.2374 0.8877 0.9187 -0.0827 0.3863 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 C 13 -0.0963 0.7487 -0.6559 0.9707 0.2165 0.1047 -0.2204 0.6266 0.7476 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 H 1 0.9206 -0.0907 0.3799 0.1883 0.9552 -0.2283 -0.3422 0.2817 0.8964 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 0.2714 0.802 -0.5322 0.9266 -0.0681 0.3699 -0.2604 0.5935 0.7616 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 H 1 -0.1016 0.9001 0.4238 0.9143 -0.0834 0.3963 -0.392 -0.4277 0.8145 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 0.1512 0.9702 -0.1894 0.9232 -0.0701 0.3779 -0.3534 0.232 0.9063 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 -0.3273 0.8977 0.295 0.8156 0.1108 0.5679 -0.4771 -0.4264 0.7684 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 P 31 0.8233 0.3598 -0.439 -0.2171 0.9142 0.3421 0.5245 -0.1864 0.8308 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 23 O 17 0.0622 0.1512 0.9865 0.9933 -0.1056 -0.0465 0.0971 0.9829 -0.1568 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 C 13 -0.6356 0.0897 0.7668 0.6171 0.6558 0.4348 -0.4639 0.7496 -0.4722 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 C 13 0.4692 0.8315 0.2974 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0.7593 0.4138 0.5022 -0.5784 0.0755 0.8123 -0.2982 0.9072 -0.2967 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 34 H 1 0.7075 -0.3469 0.6157 -0.3018 0.6395 0.7071 0.6391 0.6861 -0.3477 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 35 C 13 0.3795 0.8738 -0.3042 0.918 -0.3964 0.0066 0.1148 0.2818 0.9526 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 36 C 13 0.8742 -0.4527 -0.1756 0.2826 0.1803 0.9421 0.3949 0.8732 -0.2856 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 37 C 13 0.3611 0.8918 -0.2724 0.8364 -0.1806 0.5175 -0.4123 0.4147 0.8112 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 38 C 13 0.895 -0.4456 -0.0225 0.425 0.8667 -0.261 0.1358 0.2241 0.9651 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 39 H 1 -0.0731 0.3413 0.9371 0.9235 -0.3315 0.1928 0.3765 0.8796 -0.291 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 40 C 13 0.8797 -0.4161 -0.2302 0.3451 0.8917 -0.293 0.3272 0.1783 0.928 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 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-0.000002855 0.000000899 0.000005857 -0.000005156 0.000005078 0.000003936 -0.000002953 0.000002322 0.000004014 -0.000003600 -0.000000459 0.000000581 -0.000002098 0.000004808 -0.000000770 -0.000000054 0.000005891 0.000005677 -0.000002929 0.000006540 0.000006476 -0.000004770 0.000002377 0.000003942 -0.000001117 0.000007983 0.000006365 -0.000004063 0.000006267 0.000015124 0.000004231 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 open 1 1 1 -1394.86977652515 -1394.96705373129 -0.097277206140 -1395.22041023325 -0.253356501961 -1395.23447290572 -0.014062672469 -1395.23827577776 -0.003802872048 -1395.23910579443 -0.000830016665 -1395.23925350957 -0.000147715140 -1395.23928250161 -0.000028992039 -1395.23929218994 -0.000009688332 -1395.23929940426 -0.000007214318 -1395.23930417154 -0.000004767283 -1395.23930539039 -0.000001218854 -1395.23930563658 -0.000000246181 -1395.23930569468 -0.000000058102 -1395.23930570990 -0.000000015223 -1395.23930571793 -0.000000008025 -1395.23930572187 -0.000000003944 -1395.23930572319 -0.000000001325 -1395.23930572343 -0.000000000235 -1395.23930572343 -0.000000000004 -1395.23930572 20 0.0000 1.382903951099e+03 -7.886820038883e+03 2.805980047894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 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. 0.0000 (Enter /opt/share/sw/Gaussian/g16/l716.exe) -10.30166 -10.30099 -10.30014 -10.29962 -10.29945 -10.29910 -10.29770 -10.29718 -10.29706 -10.29669 -10.29660 -10.29620 -10.29607 -10.29327 -10.28331 -10.28248 -10.28208 -10.27915 -10.27411 -10.27224 -10.21860 -6.72454 -4.87690 -4.87624 -4.87590 -1.03883 -1.01206 -0.99507 -0.94703 -0.94551 -0.92611 -0.85048 -0.83371 -0.83316 -0.83181 -0.82307 -0.81393 -0.79076 -0.74563 -0.71943 -0.69106 -0.68628 -0.68422 -0.68049 -0.66917 -0.64816 -0.61925 -0.60354 -0.59266 -0.58668 -0.56076 -0.53890 -0.53473 -0.53432 -0.52981 -0.52709 -0.51709 -0.51086 -0.50885 -0.50042 -0.49814 -0.49093 -0.48073 -0.47073 -0.46191 -0.45813 -0.45418 -0.44937 -0.44739 -0.44514 -0.42743 -0.41810 -0.41733 -0.41438 -0.41236 -0.40756 -0.39389 -0.38702 -0.36802 -0.35083 -0.33944 -0.33430 -0.33062 -0.32639 -0.32139 -0.31392 -0.30160 -0.29678 -0.25539 -0.20150 0.03508 0.05885 0.06374 0.06912 0.06945 0.08063 0.14593 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0.87684 0.89131 0.89265 0.90384 0.90644 0.91454 0.92488 0.93273 0.93960 0.94654 0.96540 0.97587 0.98562 0.98844 1.00200 1.00696 1.01948 1.04696 1.05673 1.06889 1.07651 1.07957 1.08653 1.11183 1.13330 1.13635 1.15241 1.16918 1.18965 1.19530 1.19915 1.22047 1.22367 1.23439 1.25849 1.27466 1.28998 1.29548 1.29699 1.30654 1.31044 1.32236 1.32777 1.33490 1.33593 1.33948 1.34511 1.34922 1.35780 1.36371 1.37776 1.38145 1.38405 1.39114 1.39662 1.40819 1.41107 1.41583 1.42014 1.43226 1.44305 1.44898 1.47694 1.49340 1.52171 1.55075 1.56496 1.59197 1.62028 1.62972 1.63976 1.65483 1.69287 1.72515 1.74576 1.74993 1.76845 1.77154 1.78151 1.78228 1.78424 1.79092 1.79593 1.79843 1.80347 1.80750 1.82582 1.82950 1.83778 1.84158 1.84609 1.85042 1.85325 1.85712 1.85812 1.85882 1.86118 1.86378 1.86686 1.87424 1.88159 1.88974 1.89093 1.89749 1.89923 1.91394 1.92006 1.92229 1.93385 1.94105 1.94444 1.95563 1.96497 1.97539 1.99636 2.00044 2.01000 2.02581 2.03059 2.04166 2.04413 2.04699 2.05652 2.07431 2.07469 2.07690 2.08022 2.08683 2.08878 2.09332 2.09694 2.10541 2.11856 2.13313 2.14342 2.17632 2.19595 2.20448 2.20716 2.22096 2.23704 2.24393 2.24802 2.25131 2.25728 2.26652 2.27150 2.28004 2.29718 2.31145 2.33167 2.36444 2.37099 2.38099 2.38569 2.38652 2.39545 2.39708 2.39876 2.40366 2.41297 2.41998 2.42296 2.42461 2.43534 2.44553 2.45047 2.45048 2.46262 2.47153 2.49092 2.50858 2.51457 2.58199 2.59220 2.61791 2.62488 2.64927 2.65613 2.66061 2.69804 2.70092 2.70581 2.71301 2.72250 2.73397 2.73491 2.74517 2.75402 2.76227 2.78013 2.79021 2.80512 2.81417 2.82251 2.82502 2.83222 2.83718 2.83811 2.84680 2.88582 2.89594 2.90745 2.91125 2.91561 2.95192 2.96242 2.96520 2.96761 2.97388 2.98416 2.98837 3.00276 3.00712 3.02045 3.03671 3.08489 3.12236 3.12690 3.13223 3.16634 3.20229 3.21333 3.21619 3.23581 3.27966 3.29711 3.30566 3.31051 3.37969 3.50103 3.55180 3.70383 3.70483 3.75232 3.79406 -77.28212 -19.17914 -19.12954 -14.41999 -10.30362 -10.30166 -10.30099 -10.30014 -10.29962 -10.29945 -10.29910 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