22-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 73 73 (5D, 7F) def2SVP 552.3489219999998 1 2 AuxInfo=1/0/N:33,44,8,19,57,68,29,31,40,42,4,6,15,17,53,55,64,66,27,28,38,39,2,3,13,14,51,52,62,63,26,37,1,12,50,61,25,24,72,49,23,48/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,39.1,41.4,42.4/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4NC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1H/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s23s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24;/rC:2.6095,-.577,-1.1878;3.3562,-1.5616,-1.8533;3.1813,.6825,-.9493;4.6525,-1.2852,-2.281;2.9311,-2.5502,-2.0377;4.4698,.9561,-1.4004;2.6284,1.4586,-.4143;5.2085,-.0254,-2.0622;5.2281,-2.0607,-2.7906;4.9013,1.9437,-1.2244;6.2227,.1917,-2.4048;.3619,-2.1533,-1.9667;-.03,-3.4514,-1.6416;.3163,-1.7128,-3.2963;-.4837,-4.3118,-2.6433;.0057,-3.7902,-.603;-.1376,-2.5745,-4.2908;.6311,-.6988,-3.5577;-.5405,-3.8723,-3.9643;-.797,-5.3262,-2.387;-.1764,-2.2325,-5.3275;-.8994,-4.5437,-4.7477;.9597,-1.0277,-.5854;-.0898,.3497,-.9817;-1.3726,.3831,-1.2484;-2.2064,-.8187,-1.0924;-3.0359,-1.2473,-2.1376;-2.1761,-1.5217,.1209;-3.7967,-2.4007,-1.9793;-3.0581,-.6933,-3.078;-2.9713,-2.651,.2834;-1.5564,-1.1692,.9479;-3.769,-3.0981,-.7697;-4.4208,-2.7543,-2.8022;-2.9619,-3.1854,1.2351;-4.3797,-3.9953,-.6467;-1.9681,1.6566,-1.6487;-3.33,1.9002,-1.3952;-1.1791,2.6591,-2.2436;-3.8857,3.1323,-1.7186;-3.943,1.1338,-.9181;-1.7455,3.883,-2.5735;-.1285,2.4708,-2.4775;-3.0959,4.1213,-2.307;-4.9394,3.3239,-1.5081;-1.1345,4.6539,-3.0463;-3.5372,5.0867,-2.5645;.8239,1.0581,1.7802;1.1886,-.3582,1.1028;2.027,1.2087,3.1135;1.8589,2.2346,4.0534;3.1387,.3629,3.1879;2.801,2.4095,5.0638;.9909,2.8975,3.9969;4.079,.5442,4.2015;3.2642,-.436,2.4545;3.9104,1.5645,5.1373;2.6696,3.2079,5.7974;4.9466,-.1166,4.2605;4.6476,1.7027,5.9317;-.8238,.8535,2.4904;-1.8704,1.6386,1.9971;-1.0802,-.149,3.4357;-3.1744,1.414,2.4383;-1.6594,2.4146,1.2575;-2.3834,-.3681,3.874;-.2626,-.7639,3.822;-3.4301,.4094,3.371;-3.9924,2.0254,2.0509;-2.5865,-1.1502,4.6087;-4.4521,.2316,3.7136;.8468,2.2009,.7877;.3487,1.2694,-.7806; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/mnt/sdb/scratch_gaussian/Gau-3144425.inp" -scrdir="/mnt/sdb/scratch_gaussian/" chk=int1NHsalt-pherot_wB97XD_def2svp_SMD-DCM_scanbiorth.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 4/8=1000/1 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 4/8=1010/1 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 20 0.0250 23 24 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 1.4037 1.8132 1.3928 1.0918 1.3923 1.0928 1.3943 1.0919 1.3954 1.092 1.0923 1.3943 1.4014 1.8794 1.3963 1.093 1.392 1.0934 1.3933 1.0922 1.3976 1.0923 1.0924 1.7764 1.8305 1.3107 1.0386 1.471 1.4617 1.4015 1.4026 1.3907 1.0918 1.3907 1.0918 1.3966 1.0916 1.3947 1.0916 1.0922 1.4066 1.4077 1.3898 1.0912 1.3883 1.0927 1.3957 1.0915 1.397 1.0914 1.0923 1.6118 1.8022 1.8058 1.5138 1.4015 1.3988 1.3925 1.0936 1.3944 1.0917 1.3965 1.0922 1.3947 1.0922 1.0925 1.3984 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|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 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 71 119.555 117.8558 122.4982 120.1046 120.5381 119.3569 119.8906 120.9472 119.1621 120.1504 119.5331 120.3164 120.3537 119.4187 120.2255 119.9257 120.0399 120.034 120.3104 118.3977 121.2903 119.8505 120.0655 120.0793 119.5939 120.591 119.8149 119.9366 119.8179 120.2449 120.1289 119.7187 120.1524 120.1751 119.9649 119.8599 101.192 105.707 95.8384 96.4611 159.4947 89.7713 130.045 113.204 115.4736 120.8222 118.4687 120.6562 120.4135 119.2727 120.3084 119.5077 119.9503 120.5163 119.7142 120.3743 119.8829 120.1261 119.7145 120.158 119.9475 119.6341 120.4175 120.3425 119.7828 119.8739 119.7356 120.5241 119.703 119.9152 120.0698 119.9898 119.9757 120.4402 119.5563 120.0068 119.7836 120.2094 119.9641 119.8189 120.2159 120.43 119.8067 119.7628 103.4905 105.7921 112.6068 109.1244 114.3232 110.9296 132.8984 118.5047 121.2896 120.1519 119.8284 120.2815 119.8901 119.7307 119.874 120.3952 119.9767 119.8548 120.1685 120.0876 119.7538 120.1585 120.2246 119.8543 119.9211 118.7197 120.8818 120.1749 119.8487 119.5415 120.6043 119.7435 120.2455 120.0087 119.9384 119.8558 120.2058 120.0141 119.8998 120.0859 120.276 119.9055 119.818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.4266 179.3441 -177.0453 2.7255 1.4869 -178.6741 177.9421 -2.2189 -37.2834 -137.3505 131.2406 146.2042 46.1371 -45.2718 -0.6593 179.4995 179.5672 -0.274 -1.4706 179.0512 178.6875 -0.7907 0.6864 -179.5557 -179.4737 0.2843 0.383 -179.375 179.857 0.099 -0.6944 -179.9022 179.7705 0.5627 0.7249 -179.4391 -179.7537 0.0824 123.1793 -129.3548 -22.4165 -56.3511 51.1148 158.0531 0.1555 -179.5803 179.3631 -0.3727 -0.2176 179.8456 179.9451 0.0083 0.3501 -179.7448 -179.9153 -0.0102 -0.3182 179.7765 179.6184 -0.2869 150.6565 -43.0438 47.0789 -146.6214 -113.3425 52.9573 94.5532 -119.3073 -11.2137 7.4268 -175.2017 -158.6203 18.7512 -128.7813 52.0647 53.9048 -125.2492 -152.8105 24.9634 24.5656 -157.6606 178.7586 0.5924 -2.0962 179.7376 179.3234 1.2726 0.1685 -177.8823 2.2737 -178.1514 -179.5707 0.0042 1.5811 -178.7636 179.6415 -0.7031 -0.5366 179.1312 179.8904 -0.4418 -1.4093 178.9232 178.9381 -0.7294 177.0593 -1.1166 -0.733 -178.9089 -177.5789 4.3465 0.1957 -177.879 0.6746 -179.1486 178.852 -0.9712 0.3975 -179.2163 178.4891 -1.1247 -0.0796 179.6854 179.7429 -0.4922 -0.4604 179.7746 179.1519 -0.6131 -153.5094 91.7833 -29.542 -169.7537 12.9096 -57.4567 125.2066 67.4089 -109.9278 -117.0469 57.5297 132.18 -53.2434 5.356 179.9326 -177.44 2.5911 -0.072 179.959 177.3116 -2.823 0.0183 179.8837 0.0606 -179.9072 -179.9704 0.0619 0.0468 179.9413 -179.8179 0.0767 0.0044 -179.9194 179.972 0.0482 -0.0584 179.8654 -179.9525 -0.0288 174.0064 -5.1447 -0.6097 -179.7607 -173.9604 5.4808 0.5377 179.9789 0.1035 -179.8261 179.2454 -0.6842 0.0398 179.8559 -179.4027 0.4133 0.4745 -179.7852 -179.5961 0.1442 -0.5467 179.7128 179.6376 -0.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 out of a maximum of 407 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 4 1 0.28981496 0.05106695 0.00074119 0.00000025 0.00000000 0.01095300 0.00026741 0.00007877 0.00007877 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.65000 2.66724 3.42813 2.62812 2.06314 2.62779 2.06200 2.63643 2.06376 2.63979 2.06334 2.06444 2.64152 2.64885 3.39710 2.62904 2.06100 2.63299 2.06608 2.63826 2.06422 2.63035 2.06376 2.06439 4.11281 3.06934 2.42560 1.94145 2.78917 2.79770 2.65144 2.65229 2.62932 2.06515 2.62816 2.06842 2.63697 2.06332 2.63704 2.06298 2.06416 2.65470 2.64731 2.63174 2.06479 2.63238 2.06458 2.63929 2.06291 2.63663 2.06343 2.06493 3.10571 3.38156 3.39725 2.83344 2.64729 2.64474 2.63447 2.06539 2.63207 2.06385 2.63698 2.06295 2.63795 2.06217 2.06435 2.64577 2.64878 2.63364 2.06511 2.63181 2.06825 2.63501 2.06361 2.64156 2.06357 2.06402 2.09054 2.10266 2.08721 2.09115 2.10471 2.08702 2.08905 2.10651 2.08731 2.10152 2.08443 2.09719 2.09923 2.08813 2.09577 2.09413 2.09329 2.09575 2.10391 2.09335 2.08592 2.08250 2.10063 2.09986 2.08851 2.10382 2.09084 2.09859 2.08887 2.09571 2.09092 2.09449 2.09756 2.10181 2.09153 2.08984 1.86055 2.47447 1.79458 1.85550 1.78215 1.54794 2.34845 1.81344 2.02310 2.09795 2.11858 2.06540 2.08633 2.10351 2.09331 2.09556 2.08869 2.09877 2.08824 2.09973 2.09516 2.08991 2.09488 2.09839 2.09760 2.08964 2.09593 2.10128 2.09157 2.09029 2.09216 2.09836 2.09175 2.08783 2.09602 2.09922 2.09792 2.07594 2.10895 2.09953 2.08842 2.09523 2.09133 2.09328 2.09857 2.09777 2.09442 2.09099 1.72175 1.81185 1.93857 1.93765 2.04693 1.97603 2.26517 2.07520 2.09921 2.10377 2.08669 2.09702 2.09934 2.08617 2.09803 2.09897 2.09287 2.09140 2.09888 2.09479 2.08952 2.09887 2.10202 2.09075 2.09039 2.04975 2.12815 2.09853 2.09508 2.09100 2.09706 2.08457 2.10488 2.09342 2.08923 2.09134 2.10255 2.09850 2.09008 2.09460 2.10041 2.09159 2.09119 0.04017 -3.12780 3.10140 -0.06656 -0.04170 3.07296 -3.10365 0.01101 0.59827 -1.99281 2.46576 -2.62353 1.06859 -0.75603 -0.01686 3.11405 -3.13235 -0.00144 0.01988 -3.13292 -3.09508 0.03531 -0.00512 3.13979 -3.13595 0.00896 0.00352 -3.14140 -3.12683 0.01144 -0.00679 -3.12727 3.13635 0.01587 -0.00197 3.13513 3.13808 -0.00800 1.55498 -1.93061 -0.32137 -1.58508 1.21251 2.82176 0.00363 -3.13311 3.12412 -0.01262 0.01389 3.13318 -3.12325 -0.00395 0.00834 -3.13723 -3.13813 -0.00051 -0.01714 3.12843 -3.13639 0.00918 2.16049 -0.47690 -0.43150 -3.06889 -2.21587 1.42993 1.75862 -2.59778 -0.74065 0.68987 -2.50671 -3.00020 0.08640 -2.47219 0.66129 0.72273 -2.42697 -2.39061 0.70472 0.69698 -2.49087 3.10608 -0.01585 -0.02745 3.13380 -3.12675 0.02606 0.00670 -3.12367 0.02307 -3.11769 -3.13830 0.00413 0.01827 -3.12975 -3.13451 0.00065 0.00196 3.13308 -3.14048 -0.00935 -0.02278 3.12927 3.12526 -0.00587 3.08329 -0.04253 -0.01222 -3.13804 -3.10181 0.06901 -0.00647 -3.11883 0.01910 -3.12621 -3.13829 -0.00042 0.01828 -3.12386 3.13009 -0.01206 -0.00733 3.13162 3.13799 -0.00624 -0.01145 3.13278 3.13070 -0.00826 -2.47113 1.81770 -0.31144 -2.64329 0.60504 -0.74979 2.49854 1.55973 -1.47512 -1.97015 1.04702 2.47885 -0.78717 0.13389 -3.13213 -3.04586 0.11314 -0.01129 -3.13548 3.04038 -0.10669 0.00729 -3.13978 0.00779 -3.12563 3.13195 -0.00147 0.00019 3.14016 -3.13592 0.00405 -0.00039 3.13506 3.13299 -0.01474 -0.00364 -3.13910 3.13959 0.00413 3.02014 -0.11217 0.00076 -3.13155 -3.00934 0.10510 0.00442 3.11886 -0.00789 -3.13674 3.12439 -0.00446 -0.00246 3.13602 -3.11708 0.02141 0.00988 -3.13283 3.13865 -0.00406 -0.00470 3.13801 3.14001 -0.00047 0.00080 -0.00514 0.00327 0.00178 0.00019 0.00046 -0.00040 -0.00039 -0.00004 -0.00077 0.00013 -0.00025 0.00255 -0.00166 0.00144 0.00086 0.00040 -0.00050 -0.00014 -0.00057 -0.00021 0.00293 -0.00029 -0.00008 0.00015 0.01417 0.01126 -0.00169 0.00205 0.00143 -0.00011 -0.00254 0.00067 -0.00053 0.00025 -0.00230 0.00029 0.00002 -0.00017 0.00018 0.00010 -0.00053 0.00184 -0.00095 -0.00061 -0.00104 0.00033 -0.00059 0.00030 0.00012 -0.00001 -0.00028 0.01406 0.00953 0.00123 -0.00217 0.00140 0.00234 -0.00073 0.00029 0.00008 -0.00354 -0.00135 0.00019 -0.00110 0.00054 0.00002 -0.00100 -0.00037 0.00007 -0.00062 -0.00026 -0.00095 0.00068 -0.00009 -0.00163 0.00004 0.00010 -0.00037 -0.00194 0.00218 0.00005 0.00020 -0.00026 0.00141 -0.00050 -0.00092 -0.00075 0.00043 0.00032 -0.00015 -0.00024 0.00040 -0.00022 0.00032 -0.00009 0.00003 0.00118 -0.00122 0.00023 0.00018 -0.00040 -0.00002 -0.00030 0.00032 -0.00039 0.00014 0.00025 0.00061 -0.00074 0.00014 -0.00046 -0.00001 0.00047 0.00609 -0.00871 0.00303 0.00003 -0.00307 0.00356 0.00261 -0.00193 -0.00089 0.00149 -0.00657 0.00507 0.00503 -0.00414 -0.00089 -0.00018 0.00063 -0.00045 0.00195 -0.00241 0.00046 0.00071 -0.00043 -0.00029 -0.00061 0.00020 0.00040 -0.00098 0.00048 0.00051 0.00149 -0.00063 -0.00086 0.00113 -0.00041 -0.00072 -0.00039 0.00226 -0.00188 -0.00043 0.00028 0.00015 0.00046 -0.00029 -0.00018 0.00008 -0.00033 0.00026 0.01265 0.00013 -0.00617 -0.01491 0.00296 0.00579 0.01173 -0.00708 0.01213 -0.00491 0.00294 -0.00075 -0.00218 0.00186 0.00126 -0.00313 0.00033 -0.00002 -0.00031 0.00081 -0.00030 -0.00051 -0.00103 0.00047 0.00056 0.00417 -0.00373 -0.00033 -0.00094 0.00020 0.00074 0.00146 -0.00097 -0.00048 0.00098 -0.00033 -0.00065 -0.00092 0.00049 0.00043 -0.00024 0.00033 -0.00009 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1.553988 0.328658 0.002500 0.001667 0.010000 0.006667 NO NO NO NO -1.792857e-03 16 Grimme-D2 -0.0762086031 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:33,44,8,19,57,68,29,31,40,42,4,6,15,17,53,55,64,66,27,28,38,39,2,3,13,14,51,52,62,63,26,37,1,12,50,61,25,24,72,49,23,48/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,39.1,41.4,42.4/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4NC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1H/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s23s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24;/rC:2.6095,-.577,-1.1878;3.3562,-1.5616,-1.8533;3.1813,.6825,-.9493;4.6525,-1.2852,-2.281;2.9311,-2.5502,-2.0377;4.4698,.9561,-1.4004;2.6284,1.4586,-.4143;5.2085,-.0254,-2.0622;5.2281,-2.0607,-2.7906;4.9013,1.9437,-1.2244;6.2227,.1917,-2.4048;.3619,-2.1533,-1.9667;-.03,-3.4514,-1.6416;.3163,-1.7128,-3.2963;-.4837,-4.3118,-2.6433;.0057,-3.7902,-.603;-.1376,-2.5745,-4.2908;.6311,-.6988,-3.5577;-.5405,-3.8723,-3.9643;-.797,-5.3262,-2.387;-.1764,-2.2325,-5.3275;-.8994,-4.5437,-4.7477;.9597,-1.0277,-.5854;-.0898,.3497,-.9817;-1.3726,.3831,-1.2484;-2.2064,-.8187,-1.0924;-3.0359,-1.2473,-2.1376;-2.1761,-1.5217,.1209;-3.7967,-2.4007,-1.9793;-3.0581,-.6933,-3.078;-2.9713,-2.651,.2834;-1.5564,-1.1692,.9479;-3.769,-3.0981,-.7697;-4.4208,-2.7543,-2.8022;-2.9619,-3.1854,1.2351;-4.3797,-3.9953,-.6467;-1.9681,1.6566,-1.6487;-3.33,1.9002,-1.3952;-1.1791,2.6591,-2.2436;-3.8857,3.1323,-1.7186;-3.943,1.1338,-.9181;-1.7455,3.883,-2.5735;-.1285,2.4708,-2.4775;-3.0959,4.1213,-2.307;-4.9394,3.3239,-1.5081;-1.1345,4.6539,-3.0463;-3.5372,5.0867,-2.5645;.8239,1.0581,1.7802;1.1886,-.3582,1.1028;2.027,1.2087,3.1135;1.8589,2.2346,4.0534;3.1387,.3629,3.1879;2.801,2.4095,5.0638;.9909,2.8975,3.9969;4.079,.5442,4.2015;3.2642,-.436,2.4545;3.9104,1.5645,5.1373;2.6696,3.2079,5.7974;4.9466,-.1166,4.2605;4.6476,1.7027,5.9317;-.8238,.8535,2.4904;-1.8704,1.6386,1.9971;-1.0802,-.149,3.4357;-3.1744,1.414,2.4383;-1.6594,2.4146,1.2575;-2.3834,-.3681,3.874;-.2626,-.7639,3.822;-3.4301,.4094,3.371;-3.9924,2.0254,2.0509;-2.5865,-1.1502,4.6087;-4.4521,.2316,3.7136;.8468,2.2009,.7877;.3487,1.2694,-.7806; 0.0965269 0.0771499 0.0612575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:8,19,57,68,4,6,15,17,53,55,64,66,2,3,13,14,51,52,62,63,1,12,50,61,72,49,23,48;33,44,29,31,40,42,27,28,38,39,26,37,25,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1H/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s23s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24;/rC:2.7767,-.0199,-1.3768;3.3424,-.8584,-2.3485;3.4847,1.1012,-.9087;4.6237,-.5896,-2.8246;2.7977,-1.7289,-2.7203;4.7654,1.3539,-1.3893;3.0347,1.7725,-.1716;5.3356,.5108,-2.3459;5.0709,-1.2511,-3.5695;5.3202,2.2178,-1.0175;6.3404,.7149,-2.7223;.5342,-1.9354,-1.1468;.5777,-2.9298,-.1622;.0351,-2.2164,-2.4254;.1208,-4.2094,-.4655;.9616,-2.7034,.8341;-.4188,-3.4993,-2.7173;-.0119,-1.4338,-3.1872;-.378,-4.4925,-1.7377;.1524,-4.9898,.2975;-.8161,-3.7212,-3.7096;-.742,-5.4963,-1.9673;1.0856,-.2701,-.7888;-.6656,1.0218,-.757;-1.7765,.9544,-1.4245;-2.5206,-.3199,-1.4514;-3.2405,-.7139,-2.5893;-2.4814,-1.1649,-.3319;-3.8954,-1.942,-2.6095;-3.2713,-.0663,-3.4681;-3.149,-2.3843,-.3511;-1.9311,-.8515,.5568;-3.852,-2.7765,-1.4915;-4.4428,-2.2502,-3.5027;-3.12,-3.032,.5275;-4.3716,-3.7373,-1.5083;-2.3055,2.1504,-2.1172;-3.6823,2.426,-2.1183;-1.4231,3.043,-2.7463;-4.1621,3.5804,-2.7304;-4.3758,1.744,-1.6219;-1.9104,4.188,-3.3696;-.3517,2.8269,-2.7673;-3.2792,4.4602,-3.3589;-5.2326,3.7955,-2.7156;-1.2188,4.87,-3.8685;-3.6602,5.3615,-3.8443;.9095,1.0085,1.8932;1.2345,-.2269,.828;2.1324,.6429,3.1603;1.8726,1.0228,4.4833;3.3635,.065,2.8229;2.8422,.8233,5.4639;.9123,1.4707,4.7524;4.3277,-.1307,3.8087;3.5672,-.2362,1.7931;4.0674,.2474,5.1267;2.6383,1.1163,6.4958;5.2859,-.5839,3.5465;4.8252,.0903,5.8976;-.7338,.6255,2.5127;-1.7655,1.5418,2.2856;-.9987,-.601,3.1365;-3.0663,1.2263,2.6736;-1.5482,2.493,1.7948;-2.3006,-.9091,3.5226;-.1925,-1.3173,3.3162;-3.3327,.0021,3.2871;-3.8746,1.9381,2.4935;-2.5124,-1.8646,4.007;-4.3536,-.2451,3.5868;1.021,2.3384,1.216;-.2497,1.9563,-.6933; 0.0950787 0.0684167 0.0632260 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= 769 767 768 768 769 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 -0.01112 0.00802 0.00750 -0.00665 -0.00061 -0.00584 -0.00063 0.00822 0.00032 0.00029 -0.00067 0.17542 -0.00593 0.03043 0.00118 0.00037 0.01783 0.00110 -0.00158 0.00000 0.00104 0.00014 0.97046 -0.02164 0.00406 -0.00023 0.00003 0.00176 0.00064 0.00001 0.00025 0.00064 -0.00017 -0.00004 -0.00003 0.00001 -0.00202 0.00099 0.00131 -0.00086 -0.00009 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70.36773 -2.37748 12.20478 0.47361 0.59317 7.15063 1.74790 -0.63520 0.00603 1.65867 0.22928 627.15239 -2.49457 1.62953 -0.09223 0.01166 0.70743 0.25482 0.00968 0.10195 1.01476 -0.07000 -0.05651 -0.04180 0.01365 -0.81184 0.39737 0.52567 -0.34529 -0.13938 -0.29101 -0.11384 0.44583 0.06871 0.05545 -0.13651 26.55984 -104.96535 5.30997 1.29935 -0.20574 0.55843 0.11683 0.00887 0.05204 -0.05663 0.13757 -0.01130 0.01638 -0.66508 -0.07514 -0.03962 -0.01535 -0.01537 -0.00798 -0.00903 -0.00727 -0.00842 -0.00255 0.00180 -0.33527 0.10493 -4.16868 3.00854 2.81417 -2.49207 -0.91369 -2.18959 -0.94473 3.08421 0.47088 0.42812 -0.99161 65.78059 -2.22250 11.40917 0.44274 0.55450 6.68449 1.63395 -0.59379 0.00564 1.55055 0.21433 586.26946 -2.33195 1.52330 -0.08622 0.01090 0.66132 0.23821 0.00905 0.09530 0.94861 -0.06544 -0.05283 -0.03908 0.01276 -0.75891 0.37146 0.49141 -0.32278 -0.13029 -0.27204 -0.10641 0.41676 0.06423 0.05184 -0.12761 24.82846 -98.12284 4.96382 1.21465 -0.19233 0.52203 0.10922 0.00829 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0.000004196 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 0.7558 0.7557 0.7558 0.7558 0.7558 0.7558 0.7558 0.7558 0.7558 0.7558 0.7558 0.7558 0.7558 0.7558 0.7558 0.7559 0.7559 0.7559 0.7559 0.7559 0.7559 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 0.7560 0.7561 0.7560 0.7560 0.7561 0.7561 0.7560 0.7560 0.7561 0.7561 0.7561 0.7562 0.7562 0.7562 0.7562 0.7562 0.7562 0.7563 0.7563 0.7563 0.7563 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7567 0.7568 0.7569 0.7576 0.7628 0.7590 0.7580 0.7629 0.7597 0.7585 0.7590 0.7599 0.7616 0.7624 0.7614 0.7622 0.7630 0.7631 0.7638 0.7644 0.7648 0.7683 0.7668 0.7665 0.7667 0.7702 0.7727 0.7783 0.7809 0.7842 0.7817 0.7802 0.7794 0.7802 0.7803 0.7804 0.7807 0.7810 0.7812 0.7814 0.7815 0.7815 0.7812 0.7808 0.7803 0.7800 0.7784 0.7774 0.7779 0.7766 0.7767 0.7760 0.7763 0.7761 0.7762 0.7762 0.7746 0.7699 0.7716 0.7715 0.7714 0.7714 0.7699 0.7682 0.7684 0.7684 0.7684 0.7671 0.7660 0.7659 0.7658 0.7655 0.7721 0.7611 0.7652 0.7638 0.7653 0.7637 0.7646 0.7947 open 1 1 1 -2314.05306153092 -2314.26793184856 -0.214870317633 -2314.43835713003 -0.170425281474 -2314.49838570234 -0.060028572304 -2314.50466836249 -0.006282660150 -2314.50529437293 -0.000626010443 -2314.50553647775 -0.000242104826 -2314.50560730633 -0.000070828576 -2314.50562332842 -0.000016022087 -2314.50562863076 -0.000005302346 -2314.50563090695 -0.000002276188 -2314.50563181609 -0.000000909135 -2314.50563212915 -0.000000313061 -2314.50563224187 -0.000000112724 -2314.50563228231 -0.000000040437 -2314.50563229483 -0.000000012519 -2314.50563229875 -0.000000003929 -2314.50563229987 -0.000000001114 -2314.50563230017 -0.000000000303 -2314.50563230028 -0.000000000112 -2314.50563230031 -0.000000000027 -2314.50563230 21 0.7602 2.294535911930e+03 -1.622043132218e+04 6.187146270759e+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. 0.7602 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) -10.44075 -10.34988 -10.34830 -10.34028 -10.33933 -10.33852 -10.33562 -10.33524 -10.33390 -10.33327 -10.32914 -10.32851 -10.32742 -10.32698 -10.32628 -10.32623 -10.32616 -10.32539 -10.32496 -10.32475 -10.32454 -10.32372 -10.32333 -10.32314 -10.32200 -10.32185 -10.32130 -10.31990 -10.31918 -10.31892 -10.31890 -10.31879 -10.31855 -10.31833 -10.31776 -10.31552 -10.31499 -6.79033 -6.77797 -4.94398 -4.94217 -4.93981 -4.93206 -4.92908 -4.92853 -1.14188 -1.10218 -1.05965 -0.98988 -0.98225 -0.97754 -0.97108 -0.96996 -0.96749 -0.91380 -0.88758 -0.87495 -0.87067 -0.86812 -0.86518 -0.85965 -0.85734 -0.85688 -0.85501 -0.85471 -0.85347 -0.81252 -0.77638 -0.74877 -0.73658 -0.72878 -0.71886 -0.71548 -0.71270 -0.71240 -0.70937 -0.70596 -0.70406 -0.69976 -0.68941 -0.67142 -0.65914 -0.64540 -0.63239 -0.62904 -0.62511 -0.61444 -0.59813 -0.58906 -0.58389 -0.57535 -0.56747 -0.56549 -0.56258 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