9-Feb-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 73 73 (5D, 7F) def2SVP 552.3489219999998 1 2 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;25;26;27;28;29;31;33;37;38;39;40;42;44;50;51;52;53;55;57;61;62;63;64;66;68;24;49;72;23;48;5;7;9;10;11;16;18;20;21;22;30;32;34;35;36;41;43;45;46;47;54;56;58;59;60;65;67;69;70;71;73/rA:73nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0O0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5819,-.5951,-1.2056;3.3328,-1.5805,-1.8651;3.15,.6669,-.971;4.6295,-1.3026,-2.2908;2.9107,-2.571,-2.0463;4.4388,.9419,-1.4201;2.5937,1.4437,-.4405;5.1817,-.0405,-2.0759;5.2082,-2.0788,-2.7956;4.8674,1.9313,-1.2471;6.1962,.1778,-2.417;.3405,-2.1795,-1.9848;-.0494,-3.4773,-1.6563;.2981,-1.7438,-3.3161;-.4982,-4.3422,-2.6564;-.0162,-3.8125,-.6165;-.1507,-2.6101,-4.3089;.6115,-.7301,-3.5801;-.5519,-3.9076,-3.9791;-.8101,-5.3564,-2.3975;-.187,-2.2718,-5.3469;-.9069,-4.5825,-4.7612;.9317,-1.0474,-.6057;-.12,.326,-1.0095;-1.402,.3549,-1.281;-2.233,-.8484,-1.1229;-3.0588,-1.2829,-2.1686;-2.2039,-1.547,.093;-3.8171,-2.4376,-2.0081;-3.0802,-.7321,-3.111;-2.9966,-2.6777,.2576;-1.5873,-1.1896,.9202;-3.7905,-3.1307,-.7959;-4.4383,-2.7958,-2.8311;-2.9882,-3.2086,1.2113;-4.3992,-4.0289,-.6711;-1.9995,1.6248,-1.6896;-3.3634,1.8652,-1.4439;-1.2109,2.627,-2.2858;-3.9214,3.094,-1.7759;-3.9763,1.0994,-.9657;-1.7795,3.8474,-2.6242;-.1587,2.4408,-2.5141;-3.132,4.0827,-2.3654;-4.9767,3.2833,-1.5714;-1.1688,4.6179,-3.098;-3.5751,5.0454,-2.6297;.7845,1.0464,1.7521;1.1549,-.3715,1.0812;1.9818,1.2049,3.0897;1.807,2.2348,4.024;3.0946,.3616,3.1733;2.7439,2.4162,5.0382;.938,2.8956,3.9601;4.0296,.5494,4.1907;3.2253,-.4403,2.4441;3.8544,1.5736,5.1211;2.6074,3.2176,5.7675;4.8981,-.1095,4.257;4.5875,1.7167,5.9184;-.8653,.8409,2.4572;-1.911,1.6253,1.9605;-1.1239,-.1612,3.4022;-3.2162,1.3999,2.3977;-1.6978,2.4017,1.222;-2.4284,-.3811,3.8366;-.307,-.7753,3.7913;-3.4741,.3953,3.3299;-4.0335,2.0106,2.0076;-2.6332,-1.1629,4.5711;-4.497,.2168,3.6692;.8083,2.1859,.7558;.3155,1.2476,-.8103; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-595116.inp" -scrdir="/tmp/" chk=int1NHsalt_wB97XD_def2svp_SMD-DCM_scanrelaxdissoc.chk mem=100GB nproc=16 #p opt=(Modredundant,Loose,Maxstep=3) uwb97xd scrf=(smd,solvent=dichlo 1/7=-1,8=3,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=-1,8=3,18=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=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/7=-1,8=3,18=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 prereaction B S 35 0.1000 48 49 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 12 12 12 12 1 12 1 12 1 1 1 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 16 1 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 30.9737634 14.0030740 12.0000000 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 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 15.9949146 1.0078250 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 2 0 0 0 0 0 1 0 1 0 1 1 1 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 0 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 -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/share/sw/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 48 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 62 62 63 63 64 64 66 66 68 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 24 49 25 73 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 49 50 61 72 51 52 53 54 55 56 57 58 57 59 60 62 63 64 65 66 67 68 69 68 70 71 1.4035 1.4036 1.8132 1.3928 1.0918 1.3923 1.0928 1.3943 1.0919 1.3954 1.092 1.0923 1.3943 1.4014 1.8796 1.3963 1.093 1.392 1.0934 1.3933 1.0921 1.3976 1.0923 1.0924 1.7764 1.8309 1.3107 1.0386 1.4709 1.4617 1.4015 1.4026 1.3907 1.0918 1.3907 1.0918 1.3966 1.0916 1.3948 1.0916 1.0922 1.4066 1.4077 1.3898 1.0912 1.3882 1.0927 1.3957 1.0915 1.397 1.0914 1.0922 1.6117 1.8022 1.8059 1.5138 1.4015 1.3988 1.3925 1.0936 1.3945 1.0917 1.3965 1.0922 1.3947 1.0922 1.0925 1.3983 1.4015 1.3948 1.0925 1.3923 1.0935 1.3945 1.0923 1.3975 1.0921 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 12 12 24 23 23 25 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 49 49 49 50 50 61 23 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 48 48 62 61 61 64 61 61 66 62 62 68 63 63 68 64 64 66 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 48 48 48 48 48 48 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 62 62 62 63 63 63 64 64 64 66 66 66 68 68 68 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 24 49 24 49 49 25 73 73 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 50 61 72 61 72 72 48 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 62 63 63 64 65 65 66 67 67 68 69 69 68 70 70 66 71 71 119.5554 117.851 122.5035 120.1045 120.5381 119.3571 119.891 120.9453 119.1635 120.1502 119.5339 120.3157 120.3532 119.4182 120.2266 119.9258 120.0397 120.034 120.3084 118.4077 121.2821 119.8503 120.0693 120.0756 119.5958 120.5935 119.8104 119.9385 119.8171 120.2438 120.129 119.7169 120.1541 120.1731 119.9658 119.861 101.1762 105.71 95.8399 96.4705 159.4995 89.7772 130.0329 113.2149 115.4861 120.8141 118.4803 120.654 120.4158 119.2659 120.3128 119.5052 119.9509 120.5184 119.7114 120.3658 119.8937 120.1255 119.7157 120.1575 119.9458 119.6357 120.4176 120.3458 119.783 119.8704 119.7357 120.5229 119.7059 119.9115 120.0792 119.9837 119.9744 120.4426 119.555 120.0081 119.7839 120.2077 119.964 119.8188 120.2161 120.4309 119.8071 119.7617 103.5138 105.8044 112.6171 109.0976 114.3185 110.9177 132.8689 118.4663 121.3247 120.1562 119.8297 120.273 119.8973 119.7243 119.8755 120.4 119.973 119.8605 120.1664 120.0903 119.7509 120.1587 120.2264 119.8565 119.917 118.7257 120.877 120.1762 119.8493 119.5256 120.6202 119.7428 120.2413 120.0135 119.9364 119.8582 120.2054 120.0132 119.9015 120.0851 120.2774 119.9042 119.8179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 3 3 23 23 2 2 23 23 2 2 2 3 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 13 14 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 1 12 12 49 49 1 12 24 23 23 73 73 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 50 61 72 49 49 61 61 72 72 49 49 50 50 72 72 48 48 52 52 48 48 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 48 48 63 63 48 48 62 62 61 61 65 65 61 61 67 67 62 62 69 69 63 63 70 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 61 61 61 61 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 66 66 66 66 2 2 2 2 3 3 3 3 23 23 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 24 24 49 49 49 25 25 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 49 49 49 50 50 50 50 50 50 61 61 61 61 61 61 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 62 62 62 62 63 63 63 63 64 64 64 64 66 66 66 66 68 68 68 68 68 68 68 68 4 5 4 5 6 7 6 7 12 24 49 12 24 49 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 24 49 1 24 49 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 73 25 73 25 73 48 48 48 26 37 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 23 23 23 51 52 51 52 51 52 62 63 62 63 62 63 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 64 65 64 65 66 67 66 67 68 69 68 69 68 70 68 70 66 71 66 71 64 71 64 71 -0.425 179.3427 -177.0591 2.7087 1.4853 -178.6597 177.9562 -2.1888 -37.3081 -137.3809 131.2033 146.1639 46.091 -45.3248 -0.6618 179.5001 179.5677 -0.2704 -1.468 179.0531 178.6744 -0.8044 0.6898 -179.5555 -179.4734 0.2814 0.3796 -179.3752 179.8542 0.0994 -0.7058 -179.9066 179.7701 0.5693 0.7317 -179.4353 -179.7581 0.0749 123.1961 -129.3356 -22.3485 -56.3232 51.1452 158.1323 0.164 -179.5743 179.3648 -0.3736 -0.2169 179.8447 179.9488 0.0104 0.3489 -179.7421 -179.9138 -0.0049 -0.3217 179.7692 179.6164 -0.2927 150.5688 -43.0695 47.0043 -146.634 -113.4268 52.9348 94.5755 -119.3373 -11.195 7.5162 -175.0799 -158.5936 18.8103 -128.8589 51.9915 53.7938 -125.3559 -152.902 24.9249 24.5062 -157.6669 178.7627 0.59 -2.0966 179.7307 179.3193 1.2822 0.1688 -177.8683 2.2731 -178.1544 -179.5647 0.0077 1.5818 -178.7613 179.6283 -0.7148 -0.5351 179.132 179.8944 -0.4386 -1.411 178.9222 178.9348 -0.732 177.1011 -1.0609 -0.7437 -178.9058 -177.6161 4.3194 0.2114 -177.853 0.6771 -179.1412 178.8409 -0.9774 0.385 -179.2208 178.4667 -1.1392 -0.0786 179.6907 179.7389 -0.4918 -0.4563 179.7743 179.148 -0.6214 -153.5969 91.7109 -29.614 -169.7968 12.8422 -57.4857 125.1533 67.3396 -110.0214 -117.2665 57.3402 131.9395 -53.4538 5.1499 179.7566 -177.4676 2.5692 -0.0748 179.9621 177.3411 -2.7933 0.0242 179.8898 0.0588 -179.9049 -179.9779 0.0584 0.0423 179.9366 -179.8226 0.0716 0.0075 -179.9149 179.9711 0.0487 -0.0584 179.8639 -179.9522 -0.0299 174.007 -5.1861 -0.6385 -179.8317 -173.9663 5.4666 0.5625 179.9954 0.1124 -179.8206 179.2966 -0.6364 0.0388 179.8478 -179.3954 0.4137 0.4895 -179.7783 -179.5777 0.1545 -0.5656 179.702 179.6257 -0.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 1.00e+00 60 T 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 115 out of a maximum of 407 on scan point 17 out of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00091 0.00346 0.00467 0.00736 0.00806 0.01117 0.01137 0.01334 0.01340 0.01573 0.01685 0.01746 0.01811 0.01900 0.01937 0.01997 0.02023 0.02035 0.02059 0.02065 0.02084 0.02115 0.02122 0.02139 0.02144 0.02151 0.02158 0.02161 0.02165 0.02168 0.02173 0.02176 0.02183 0.02184 0.02190 0.02200 0.02203 0.02216 0.02221 0.02234 0.02245 0.02262 0.02272 0.02293 0.02300 0.02333 0.02360 0.02384 0.02410 0.02460 0.02524 0.02576 0.02622 0.02646 0.02731 0.02803 0.02818 0.03002 0.03027 0.03120 0.03381 0.03438 0.04021 0.04178 0.04570 0.05279 0.06545 0.07470 0.08054 0.09971 0.10899 0.12490 0.12943 0.13600 0.14026 0.14640 0.15132 0.15402 0.15473 0.15616 0.15645 0.15772 0.15849 0.15871 0.15907 0.15935 0.15939 0.15968 0.15978 0.15990 0.15998 0.16009 0.16013 0.16024 0.16028 0.16051 0.16106 0.16132 0.16158 0.16199 0.16380 0.16568 0.16768 0.17566 0.18204 0.18651 0.19384 0.21050 0.21149 0.21357 0.21537 0.21598 0.21904 0.21925 0.22005 0.22036 0.22054 0.22136 0.22180 0.22325 0.22492 0.22755 0.23134 0.23282 0.23729 0.23952 0.24313 0.24640 0.25080 0.25672 0.26077 0.26379 0.28749 0.29937 0.30128 0.31059 0.33234 0.34042 0.34282 0.34445 0.34514 0.34539 0.34544 0.34552 0.34559 0.34566 0.34568 0.34569 0.34575 0.34591 0.34602 0.34605 0.34621 0.34639 0.34645 0.34654 0.34666 0.34744 0.34799 0.34831 0.35022 0.35195 0.35509 0.36333 0.36666 0.36931 0.37202 0.37866 0.39635 0.40221 0.40837 0.41435 0.42053 0.42393 0.42422 0.42824 0.43148 0.43423 0.43696 0.43818 0.44111 0.44378 0.44548 0.45223 0.45376 0.45666 0.45729 0.46130 0.46278 0.46430 0.46618 0.46787 0.46868 0.47274 0.47359 0.47461 0.47700 0.47782 0.48271 0.48888 0.49208 0.50857 0.51207 0.52978 0.53669 0.54630 0.57758 0.67164 0.76711 0.98883 1.04506 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 2.64726 2.64503 3.40822 2.63412 2.06319 2.63069 2.06479 2.63423 2.06333 2.63773 2.06320 2.06419 2.64239 2.64701 3.39974 2.63314 2.06331 2.62893 2.06381 2.63405 2.06343 2.63963 2.06333 2.06427 3.35145 2.82038 2.47108 1.97213 2.78443 2.75883 2.64800 2.65121 2.62774 2.06328 2.63037 2.06203 2.64028 2.06302 2.63532 2.06308 2.06413 2.65968 2.66105 2.62604 2.06156 2.62331 2.06247 2.63755 2.06240 2.64047 2.06245 2.06411 6.06932 3.40430 3.40991 2.88700 2.65236 2.65567 2.63201 2.06253 2.62936 2.06502 2.63765 2.06374 2.63914 2.06402 2.06428 2.65069 2.65266 2.63287 2.06455 2.63127 2.06307 2.63728 2.06410 2.63797 2.06392 2.06427 2.09663 2.01694 2.16877 2.09133 2.08897 2.10275 2.08918 2.11232 2.08156 2.09391 2.08952 2.09973 2.09730 2.08933 2.09654 2.09799 2.09404 2.09114 2.10108 2.04401 2.13809 2.08790 2.08884 2.10637 2.08831 2.10622 2.08860 2.09507 2.08920 2.09892 2.09428 2.09134 2.09757 2.09970 2.09220 2.09128 1.96956 1.72889 1.96724 1.82399 1.99514 1.95580 2.27618 1.94545 2.04583 2.08983 2.08727 2.10443 2.11281 2.06297 2.10721 2.08295 2.09470 2.10516 2.08193 2.09321 2.10801 2.09567 2.08940 2.09809 2.09612 2.08827 2.09874 2.10162 2.09071 2.09085 2.08206 2.11307 2.08735 2.09507 2.09497 2.09263 2.09397 2.11179 2.07707 2.09323 2.09129 2.09866 2.09462 2.09121 2.09735 2.10201 2.09117 2.08999 2.25310 1.44933 1.77454 1.98381 1.97574 1.96522 1.55457 2.14217 2.04408 2.09445 2.08941 2.10148 2.09225 2.09026 2.09100 2.10190 2.09800 2.08713 2.09806 2.09725 2.08914 2.09680 2.09696 2.09381 2.09242 2.06664 2.11617 2.09270 2.09268 2.09248 2.09802 2.09060 2.10348 2.08885 2.09531 2.08837 2.09950 2.09746 2.08933 2.09629 2.09733 2.09330 2.09253 -0.00927 3.11474 -3.10849 0.01552 0.00806 -3.11695 3.10340 -0.02161 -2.00111 2.36178 0.29145 1.18483 -0.73547 -2.80580 0.00488 3.13827 -3.11899 0.01440 -0.00248 -3.13719 3.12282 -0.01189 0.00068 3.13620 -3.13265 0.00286 -0.00189 -3.13742 3.13279 -0.00273 -0.00828 -3.13667 3.13047 0.00208 0.00859 3.13840 -3.13000 -0.00019 2.26885 -2.15402 -0.00972 -0.87565 0.98466 3.12896 0.00239 -3.13559 3.13064 -0.00733 -0.00301 3.13720 -3.13293 0.00727 0.00316 -3.13916 3.14112 -0.00120 -0.00285 3.13947 3.14013 -0.00073 2.79777 -0.54241 0.76314 -2.57704 -1.40654 1.53647 1.10175 -2.90172 -0.83066 0.15421 -3.04889 -2.77944 0.30065 -2.13016 1.03300 1.07356 -2.04647 -2.73615 0.36486 0.34341 -2.83876 3.12722 0.01480 -0.03649 3.13429 3.12478 -0.00850 0.00468 -3.12860 0.03844 -3.11033 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2.09031 2.09727 2.09765 2.09380 2.09170 -0.00888 3.11655 -3.10304 0.02239 0.00675 -3.11680 3.09693 -0.02662 -1.99784 2.36580 0.29132 1.19326 -0.72629 -2.80077 0.00559 3.13632 -3.11973 0.01101 -0.00134 -3.13558 3.12255 -0.01169 -0.00018 3.13477 -3.13086 0.00409 -0.00196 -3.13691 3.13225 -0.00271 -0.00357 -3.13459 3.13221 0.00118 0.00416 3.13177 -3.13128 -0.00367 2.25716 -2.16297 -0.01605 -0.89039 0.97266 3.11958 0.00074 -3.13880 3.13166 -0.00788 -0.00192 3.13798 -3.12969 0.01022 0.00148 -3.13990 3.14101 -0.00037 -0.00088 3.14050 -3.14078 0.00060 2.80229 -0.55439 0.77083 -2.58586 -1.40108 1.52542 1.11682 -2.89297 -0.82112 0.14478 -3.05387 -2.77139 0.31314 -2.12831 1.04144 1.07087 -2.04256 -2.73350 0.35964 0.35058 -2.83947 3.13581 0.02588 -0.03470 3.13855 3.11721 -0.01510 0.00360 -3.12871 0.03697 -3.10969 -3.13645 0.00008 0.02523 -3.12709 -3.12572 0.00515 -0.00850 3.12992 3.13818 -0.00658 -0.02300 3.12176 3.12938 -0.00904 3.07950 -0.02624 -0.01445 -3.12018 -3.08375 0.08407 0.00928 -3.10609 0.00835 -3.12665 3.11414 -0.02085 0.00194 -3.13398 3.11778 -0.01814 0.00299 3.14105 3.13795 -0.00717 -0.00817 3.13696 3.12773 -0.01034 -2.20574 2.08001 0.13169 -1.33556 1.74129 0.41162 -2.79472 2.68750 -0.51883 -1.96149 1.05780 2.03512 -1.22878 -0.24795 2.77134 3.08007 -0.06548 0.00544 -3.14011 -3.08858 0.06305 -0.00951 -3.14106 -0.00090 3.13717 -3.13859 -0.00052 0.00902 -3.13257 3.14052 -0.00107 0.00042 3.14070 -3.13764 0.00264 -0.00451 3.13839 3.13708 -0.00320 3.04691 -0.09054 0.02598 -3.11147 -3.04762 0.07265 -0.03013 3.09014 -0.00977 3.13577 3.12766 -0.00999 0.01804 -3.13920 -3.10230 0.02363 -0.00234 -3.13475 3.13528 0.00287 -0.00182 3.13060 -3.12769 0.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.010688 0.000783 0.272019 0.045723 0.002500 0.001667 0.010000 0.006667 NO YES NO NO -2.816524e-04 16 Grimme-D2 -0.0761842380 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552.3489219999998 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;25;26;27;28;29;31;33;37;38;39;40;42;44;50;51;52;53;55;57;61;62;63;64;66;68;24;49;72;23;48;5;7;9;10;11;16;18;20;21;22;30;32;34;35;36;41;43;45;46;47;54;56;58;59;60;65;67;69;70;71;73/rA:73nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0O0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5819,-.5951,-1.2056;3.3328,-1.5805,-1.8651;3.15,.6669,-.971;4.6295,-1.3026,-2.2908;2.9107,-2.571,-2.0463;4.4388,.9419,-1.4201;2.5937,1.4437,-.4405;5.1817,-.0405,-2.0759;5.2082,-2.0788,-2.7956;4.8674,1.9313,-1.2471;6.1962,.1778,-2.417;.3405,-2.1795,-1.9848;-.0494,-3.4773,-1.6563;.2981,-1.7438,-3.3161;-.4982,-4.3422,-2.6564;-.0162,-3.8125,-.6165;-.1507,-2.6101,-4.3089;.6115,-.7301,-3.5801;-.5519,-3.9076,-3.9791;-.8101,-5.3564,-2.3975;-.187,-2.2718,-5.3469;-.9069,-4.5825,-4.7612;.9317,-1.0474,-.6057;-.12,.326,-1.0095;-1.402,.3549,-1.281;-2.233,-.8484,-1.1229;-3.0588,-1.2829,-2.1686;-2.2039,-1.547,.093;-3.8171,-2.4376,-2.0081;-3.0802,-.7321,-3.111;-2.9966,-2.6777,.2576;-1.5873,-1.1896,.9202;-3.7905,-3.1307,-.7959;-4.4383,-2.7958,-2.8311;-2.9882,-3.2086,1.2113;-4.3992,-4.0289,-.6711;-1.9995,1.6248,-1.6896;-3.3634,1.8652,-1.4439;-1.2109,2.627,-2.2858;-3.9214,3.094,-1.7759;-3.9763,1.0994,-.9657;-1.7795,3.8474,-2.6242;-.1587,2.4408,-2.5141;-3.132,4.0827,-2.3654;-4.9767,3.2833,-1.5714;-1.1688,4.6179,-3.098;-3.5751,5.0454,-2.6297;.7845,1.0464,1.7521;1.1549,-.3715,1.0812;1.9818,1.2049,3.0897;1.807,2.2348,4.024;3.0946,.3616,3.1733;2.7439,2.4162,5.0382;.938,2.8956,3.9601;4.0296,.5494,4.1907;3.2253,-.4403,2.4441;3.8544,1.5736,5.1211;2.6074,3.2176,5.7675;4.8981,-.1095,4.257;4.5875,1.7167,5.9184;-.8653,.8409,2.4572;-1.911,1.6253,1.9605;-1.1239,-.1612,3.4022;-3.2162,1.3999,2.3977;-1.6978,2.4017,1.222;-2.4284,-.3811,3.8366;-.307,-.7753,3.7913;-3.4741,.3953,3.3299;-4.0335,2.0106,2.0076;-2.6332,-1.1629,4.5711;-4.497,.2168,3.6692;.8083,2.1859,.7558;.3155,1.2476,-.8103; 0.0965323 0.0771233 0.0612526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552.3489219999998 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;25;26;27;28;29;31;33;37;38;39;40;42;44;50;51;52;53;55;57;61;62;63;64;66;68;24;49;72;23;48;5;7;9;10;11;16;18;20;21;22;30;32;34;35;36;41;43;45;46;47;54;56;58;59;60;65;67;69;70;71;73/rA:73nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0O0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2781,-.999,-1.18;3.2543,-1.4823,-.2992;2.6415,-.1494,-2.2297;4.5895,-1.1228,-.4783;2.9618,-2.1264,.5327;3.9759,.2078,-2.4015;1.8907,.2548,-2.9116;4.9491,-.2791,-1.5277;5.3485,-1.4963,.212;4.2562,.8757,-3.2184;5.9944,.0073,-1.6636;-.1297,-2.545,-2.0835;-.7355,-3.7301,-1.6543;-.094,-2.2215,-3.4452;-1.3093,-4.5891,-2.5898;-.7629,-3.9683,-.5891;-.6693,-3.0832,-4.3729;.3695,-1.2932,-3.7859;-1.2769,-4.2659,-3.9454;-1.7849,-5.5135,-2.2558;-.6453,-2.8309,-5.435;-1.7286,-4.9396,-4.6771;.5763,-1.4797,-.8148;-.2218,.0843,-1.0573;-1.4816,.3592,-1.2791;-2.4914,-.7072,-1.1752;-3.3187,-1.0347,-2.2579;-2.6272,-1.3675,.055;-4.2542,-2.0537,-2.1177;-3.2057,-.512,-3.21;-3.5936,-2.3606,.1931;-1.9843,-1.0944,.8941;-4.3953,-2.7126,-.8927;-4.881,-2.3336,-2.9668;-3.7126,-2.8682,1.1526;-5.1395,-3.505,-.7854;-1.8816,1.734,-1.5568;-3.2105,2.128,-1.309;-.9496,2.6857,-2.0122;-3.5913,3.4509,-1.4972;-3.9347,1.4021,-.9368;-1.3402,4.0045,-2.2035;.0777,2.3978,-2.2427;-2.6578,4.3885,-1.942;-4.6193,3.7539,-1.2902;-.6159,4.7372,-2.5636;-2.9599,5.4277,-2.0896;1.2215,.9043,1.7178;.4101,-1.9876,.5804;2.4858,1.3841,2.9066;2.3493,1.2049,4.2911;3.6862,1.8896,2.3761;3.4053,1.536,5.1356;1.4231,.812,4.7157;4.7327,2.2214,3.231;3.7889,2.0284,1.2971;4.5947,2.0428,4.6092;3.2967,1.4001,6.2137;5.6618,2.6219,2.8193;5.4199,2.3018,5.2763;-.4374,.8133,2.4203;-1.4172,1.6915,1.9355;-.7915,-.2023,3.3214;-2.7336,1.5717,2.3746;-1.1446,2.4637,1.2123;-2.1078,-.3126,3.7594;-.0424,-.9183,3.6648;-3.0789,.5722,3.2863;-3.4931,2.2609,1.999;-2.3809,-1.1024,4.4625;-4.1131,.4759,3.6245;1.2673,1.7131,.4219;.4057,.8789,-.805; 0.1043965 0.0711764 0.0599249 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= 771 767 768 771 771 MxSgAt= 73 MxSgA2= 73. 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= 765 760 764 764 765 MxSgAt= 73 MxSgA2= 73. 1 0.7557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H 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 O H 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 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 17 1 -0.01111 0.00802 0.00751 -0.00664 -0.00061 -0.00584 -0.00063 0.00822 0.00032 0.00029 -0.00066 0.17538 -0.00595 0.03041 0.00118 0.00037 0.01782 0.00110 -0.00159 0.00000 0.00104 0.00014 0.97062 -0.02163 0.00405 -0.00022 0.00003 0.00178 0.00064 0.00001 0.00026 0.00064 -0.00017 -0.00004 -0.00003 0.00001 -0.00202 0.00099 0.00131 -0.00086 -0.00009 -0.00072 -0.00007 0.00111 0.00004 0.00003 -0.00009 0.04105 0.48503 0.01325 0.00324 -0.00051 0.00139 0.00007 0.00002 0.00003 -0.00014 0.00009 -0.00001 0.00001 -0.00166 -0.00019 -0.00010 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00154 0.00007 -12.48898 9.01851 8.43973 -7.46957 -2.73847 -6.56123 -2.83188 9.24441 1.41156 1.28336 -2.97202 197.15721 -6.68829 34.18530 1.33179 1.66809 20.03736 4.89851 -1.78322 0.01697 4.64844 0.64346 1757.88997 -6.98981 4.55188 -0.25138 0.03064 1.99738 0.71542 0.02710 0.28778 2.85980 -0.19662 -0.15885 -0.11774 0.03841 -2.27006 1.11162 1.47061 -0.96633 -0.39021 -0.81392 -0.31810 1.24866 0.19217 0.15491 -0.38242 74.35107 -294.02480 14.89589 3.64042 -0.57791 1.56640 0.32829 0.02500 0.14288 -0.15881 0.38595 -0.03143 0.04604 -1.86636 -0.21014 -0.11276 -0.04373 -0.04494 -0.02195 -0.02538 -0.02100 -0.02361 -0.00732 0.00523 -0.93480 0.29346 -4.45638 3.21803 3.01150 -2.66533 -0.97716 -2.34121 -1.01048 3.29864 0.50368 0.45793 -1.06049 70.35060 -2.38655 12.19816 0.47521 0.59522 7.14983 1.74791 -0.63630 0.00605 1.65868 0.22960 627.25885 -2.49414 1.62422 -0.08970 0.01093 0.71271 0.25528 0.00967 0.10269 1.02045 -0.07016 -0.05668 -0.04201 0.01371 -0.81001 0.39665 0.52475 -0.34481 -0.13924 -0.29043 -0.11351 0.44555 0.06857 0.05527 -0.13646 26.53031 -104.91536 5.31522 1.29899 -0.20621 0.55893 0.11714 0.00892 0.05098 -0.05667 0.13772 -0.01121 0.01643 -0.66596 -0.07498 -0.04023 -0.01560 -0.01604 -0.00783 -0.00906 -0.00749 -0.00843 -0.00261 0.00187 -0.33356 0.10472 -4.16588 3.00825 2.81519 -2.49158 -0.91346 -2.18859 -0.94461 3.08360 0.47085 0.42808 -0.99136 65.76457 -2.23097 11.40299 0.44424 0.55641 6.68374 1.63397 -0.59482 0.00566 1.55055 0.21463 586.36898 -2.33155 1.51834 -0.08385 0.01022 0.66625 0.23864 0.00904 0.09599 0.95393 -0.06559 -0.05299 -0.03927 0.01281 -0.75721 0.37079 0.49054 -0.32233 -0.13016 -0.27149 -0.10611 0.41651 0.06410 0.05167 -0.12756 24.80085 -98.07612 4.96873 1.21431 -0.19277 0.52249 0.10951 0.00834 0.04766 -0.05297 0.12874 -0.01048 0.01536 -0.62255 -0.07009 -0.03761 -0.01459 -0.01499 -0.00732 -0.00847 -0.00700 -0.00788 -0.00244 0.00175 -0.31182 0.09789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 0.007460 -0.009621 -0.006582 0.009249 0.002173 0.009036 -0.001946 -0.012665 0.001801 0.001173 0.003736 -0.059390 -0.016593 -0.032682 0.002755 -0.005310 -0.003101 -0.005505 -0.010877 -0.000854 -0.001938 -0.000777 -0.612311 0.003338 -0.011256 0.005730 0.003142 0.009832 0.003914 0.001353 0.003177 0.007920 0.001245 0.000950 0.001506 0.000883 0.001627 -0.001119 -0.003094 0.001378 0.000986 0.000871 -0.000580 -0.002660 0.000130 -0.000208 -0.000283 -0.045651 -0.115504 -0.000951 -0.002678 0.000351 -0.000435 -0.000819 0.000117 0.001720 -0.000028 -0.000370 0.000263 -0.000071 -0.000561 0.000419 -0.000141 0.000398 0.000045 0.000173 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-1.104 -0.827 1.931 -0.394 -0.295 0.689 -0.368 -0.276 0.644 67 H 1 0.6399 0.3464 0.686 -0.0144 0.8979 -0.4399 0.7683 -0.2716 -0.5796 -7.0E-4 -6.0E-4 0.0013 -0.091 -0.084 0.175 -0.032 -0.03 0.062 -0.03 -0.028 0.058 68 C 13 0.3886 0.84 -0.3787 0.5022 0.1514 0.8514 0.7725 -0.5211 -0.363 -5.0E-4 -5.0E-4 0.001 -0.293 -0.261 0.554 -0.105 -0.093 0.198 -0.098 -0.087 0.185 69 H 1 -0.5157 0.7587 -0.398 0.6095 0.6513 0.452 -0.6022 0.0095 0.7983 -7.0E-4 -6.0E-4 0.0013 -0.356 -0.324 0.68 -0.127 -0.116 0.243 -0.119 -0.108 0.227 70 H 1 -0.0916 0.8825 -0.4614 0.6084 0.4164 0.6756 0.7883 -0.2188 -0.5751 -4.0E-4 -4.0E-4 8.0E-4 -0.232 -0.221 0.453 -0.083 -0.079 0.162 -0.077 -0.074 0.151 71 H 1 0.7426 -0.1572 0.651 0.5806 0.6356 -0.5089 -0.3338 0.7559 0.5633 -0.0164 -0.0131 0.0294 1.183 0.945 -2.128 0.422 0.337 -0.759 0.395 0.315 -0.71 72 O 17 -2.11447800e+00 -7.77548413e-01 -1.76850885e+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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 1 0.000003833 0.000002091 -0.000007265 -0.000001868 -0.000000211 -0.000004741 0.000004365 0.000003879 -0.000001686 -0.000000450 0.000004685 -0.000005432 -0.000002610 0.000003551 -0.000002023 -0.000004078 0.000006652 -0.000002870 0.000001719 -0.000001915 -0.000003774 -0.000005504 -0.000000685 -0.000005354 -0.000002774 0.000001898 -0.000005888 -0.000002395 -0.000001840 -0.000004922 0.000000074 0.000002465 -0.000007136 0.000009411 0.000013200 0.000014622 -0.000004845 0.000000498 -0.000006622 -0.000003284 -0.000001174 -0.000006792 0.000003098 0.000005507 -0.000002473 0.000000993 0.000000965 -0.000003011 -0.000003128 0.000001724 0.000005832 -0.000001051 0.000002357 -0.000000196 -0.000003874 0.000002439 0.000000473 -0.000002150 -0.000002798 0.000000166 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0.000005260 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 0.7559 0.7559 0.7558 0.7559 0.7559 0.7559 0.7559 0.7559 0.7559 0.7559 0.7559 0.7559 0.7561 0.7562 0.7562 0.7563 0.7563 0.7563 0.7563 0.7563 0.7569 0.7571 0.7572 0.7572 0.7572 0.7572 0.7573 0.7573 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 0.7573 0.7572 0.7572 0.7571 0.7572 0.7572 0.7572 0.7572 0.7577 0.7573 0.7567 0.7572 0.7566 0.7573 0.7572 0.7566 0.7571 0.7572 0.7572 0.7572 0.7572 0.7586 0.7591 0.7599 0.7605 0.7613 0.7656 0.7766 0.7901 0.7889 0.7843 0.7837 0.7865 0.7860 0.7882 0.7882 0.7884 0.7890 0.7892 0.7895 0.7900 0.7900 0.7907 0.7912 0.7912 0.7928 0.7941 0.7931 0.7956 0.7928 0.7940 0.7939 0.7936 0.7929 0.7905 0.7978 0.8005 0.7938 0.7936 0.7917 0.7931 0.7937 0.7938 0.7945 0.7929 0.7934 0.7930 0.7930 0.7929 0.7927 0.7930 0.7930 0.7930 0.7930 0.7929 0.7928 0.7929 0.7931 0.7932 0.7915 0.7938 0.7935 0.7944 0.7939 0.7936 0.7939 0.7935 0.7934 0.7935 0.7932 0.7931 0.7930 0.7930 0.7930 0.7930 0.7930 0.7931 0.7931 0.7931 0.7931 0.7931 0.7932 0.7929 0.7928 0.7927 0.7925 0.7926 0.7927 0.7927 0.7922 0.7923 0.7923 0.7923 0.7923 0.7923 0.7922 0.7922 0.7921 0.7920 0.7919 0.7920 0.7919 0.7919 0.7919 0.7919 0.7919 0.7918 0.7919 0.7918 0.7914 0.7916 0.7914 0.7914 0.7915 0.7910 0.7913 0.7914 0.7923 0.7914 0.7910 0.7913 0.7915 0.7913 0.7914 0.7919 0.7917 0.7914 0.7912 0.7915 0.7915 0.7914 0.7914 0.7914 0.7913 0.7914 0.7914 0.7914 0.7914 0.7914 0.7912 0.7910 0.7908 0.7911 0.7912 0.7912 0.7912 0.7912 0.7912 0.7911 0.7911 0.7911 0.7911 0.7914 0.7900 0.7911 0.7917 0.7912 0.7908 0.7911 0.7911 0.7910 0.7904 0.7903 0.7904 0.7908 0.7908 0.7907 0.7908 0.7907 0.7907 0.7907 0.7908 0.7907 0.7905 0.7904 0.7904 0.7901 0.7894 0.7903 0.7902 0.7900 0.7905 0.7901 0.7902 0.7901 0.7902 0.7902 0.7902 0.7904 0.7902 0.7901 0.7898 0.7901 0.7902 0.7902 0.7901 0.7901 0.7901 0.7901 0.7901 0.7902 0.7902 0.7905 0.7903 0.7902 0.7902 0.7902 0.7902 0.7902 0.7902 0.7902 0.7902 0.7902 0.7899 0.7900 0.7900 0.7900 0.7900 0.7900 0.7899 0.7899 0.7899 0.7898 0.7897 0.7897 0.7899 0.7887 0.7895 0.7897 0.7879 0.7898 0.7896 0.7894 0.7894 0.7894 0.7893 0.7892 0.7889 0.7888 0.7889 0.7874 0.7875 0.7888 0.7888 0.7886 0.7882 0.7886 0.7885 0.7896 0.7887 0.7886 0.7891 0.7886 0.7892 0.7888 0.7886 0.7887 0.7888 0.7885 0.7885 0.7885 0.7886 0.7886 0.7888 0.7886 0.7886 0.7886 0.7884 0.7885 0.7880 0.7881 0.7883 0.7884 0.7887 0.7884 0.7884 0.7877 0.7880 0.7884 0.7881 0.7892 0.7882 0.7883 0.7889 0.7885 0.7884 0.7889 0.7884 0.7886 0.7891 0.7886 0.7886 0.7871 0.7887 0.7887 0.7891 0.7885 0.7887 0.7887 0.7887 0.7886 0.7886 0.7881 0.7885 0.7886 0.7889 0.7885 0.7888 0.7886 0.7886 0.7888 0.7883 0.7885 0.7885 0.7891 0.7887 0.7886 0.7885 0.7890 0.7886 0.7886 0.7886 0.7886 0.7886 0.7879 0.7884 0.7885 0.7886 0.7886 0.7886 0.7885 0.7886 0.7884 0.7884 0.7885 0.7884 0.7884 0.7885 0.7882 0.7877 0.7881 0.7883 0.7877 0.7881 0.7882 0.7883 0.7882 0.7883 0.7882 0.7883 0.7881 0.7881 0.7882 0.7882 0.7882 0.7882 0.7882 0.7882 0.7883 0.7881 0.7879 0.7874 0.7872 0.7877 0.7887 0.7873 0.7859 0.7845 0.7865 0.7870 0.7849 0.7872 0.7871 0.7865 0.7860 0.7839 0.7769 0.7862 0.7862 0.7849 0.7839 0.7839 0.7818 0.7828 0.7749 0.7698 0.7716 0.7841 0.7814 0.7769 0.7712 0.7727 0.7680 0.7641 0.7681 0.7680 0.7685 0.7642 0.7608 0.7587 0.7581 0.7585 0.7583 0.7587 0.7589 0.7588 0.7584 0.7586 0.7586 0.7585 0.7585 0.7584 0.7585 0.7584 0.7584 0.7585 0.7585 0.7584 0.7584 0.7584 0.7584 0.7585 0.7585 0.7587 0.7577 0.7584 0.7582 0.7586 0.7585 0.7585 0.7585 0.7582 0.7586 0.7585 0.7582 0.7583 0.7586 0.7594 0.7590 0.7591 0.7599 0.7596 0.7598 0.7596 0.7592 0.7593 0.7604 0.7596 0.7588 0.7591 0.7593 0.7595 0.7594 0.7595 0.7595 0.7596 0.7596 0.7598 0.7598 0.7603 0.7602 0.7597 0.7597 0.7596 0.7592 0.7595 0.7591 0.7590 0.7591 0.7585 0.7592 open 1 1 1 -2314.51326442220 -2314.51326567298 -0.000001250782 -2314.51326570320 -0.000000030215 -2314.51326579455 -0.000000091351 -2314.51326579666 -0.000000002114 -2314.51326579714 -0.000000000484 -2314.51326579731 -0.000000000167 -2314.51326580 7 0.7591 2.294540874874e+03 -1.621951784503e+04 6.187255029565e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7591 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) -10.44077 -10.34992 -10.34832 -10.34032 -10.33937 -10.33853 -10.33565 -10.33528 -10.33394 -10.33330 -10.32915 -10.32855 -10.32746 -10.32701 -10.32629 -10.32624 -10.32617 -10.32542 -10.32500 -10.32477 -10.32455 -10.32372 -10.32333 -10.32314 -10.32201 -10.32186 -10.32131 -10.31991 -10.31919 -10.31893 -10.31891 -10.31880 -10.31857 -10.31834 -10.31776 -10.31553 -10.31500 -6.79035 -6.77796 -4.94400 -4.94219 -4.93984 -4.93205 -4.92907 -4.92852 -1.14184 -1.10218 -1.05964 -0.98991 -0.98228 -0.97756 -0.97109 -0.96997 -0.96749 -0.91383 -0.88761 -0.87498 -0.87068 -0.86816 -0.86520 -0.85966 -0.85735 -0.85688 -0.85502 -0.85472 -0.85348 -0.81254 -0.77639 -0.74877 -0.73662 -0.72883 -0.71887 -0.71550 -0.71271 -0.71240 -0.70936 -0.70596 -0.70408 -0.69977 -0.68941 -0.67143 -0.65915 -0.64542 -0.63238 -0.62904 -0.62512 -0.61446 -0.59818 -0.58908 -0.58392 -0.57536 -0.56749 -0.56552 -0.56257 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0.33807 0.34421 0.34720 0.34855 0.35006 0.35478 0.35524 0.35634 0.35791 0.35984 0.36268 0.36532 0.36651 0.36936 0.37254 0.37551 0.37925 0.38418 0.39323 0.39594 0.40387 0.41317 0.41400 0.41664 0.42605 0.43099 0.43432 0.43932 0.44237 0.44859 0.45409 0.46063 0.46341 0.46562 0.47423 0.48005 0.48325 0.48805 0.49003 0.49181 0.49493 0.50041 0.50235 0.50507 0.50641 0.51113 0.51174 0.51708 0.51793 0.52400 0.52648 0.52937 0.53493 0.53857 0.54035 0.54115 0.54434 0.54664 0.54871 0.55151 0.55212 0.55626 0.55838 0.56033 0.56239 0.56275 0.56475 0.56699 0.57005 0.57204 0.57383 0.57862 0.58032 0.58655 0.59406 0.59954 0.60589 0.61239 0.61452 0.62072 0.63041 0.63459 0.63630 0.64006 0.64492 0.64825 0.64882 0.65853 0.66075 0.66527 0.67025 0.67111 0.67428 0.67946 0.68822 0.68915 0.69433 0.69705 0.69858 0.70356 0.71000 0.71654 0.71864 0.72139 0.72314 0.72499 0.72643 0.72813 0.73133 0.73206 0.73481 0.73685 0.73921 0.74033 0.74121 0.74358 0.74660 0.74896 0.75019 0.75233 0.75531 0.75733 0.76137 0.76498 0.76556 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