30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] 297.6543999999998 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.9882,-4.2981,-1.1109;1.595,.7181,2.1035;1.8271,3.1687,.8235;2.5005,3.8525,-.117;3.1182,4.4714,1.871;1.3154,.7302,.7149;2.5505,.246,-.1073;.186,-.3129,.3945;2.3931,-1.2779,.0025;.9077,-1.5299,-.2178;.8406,2.159,.4567;-.9879,.1624,-.4754;3.9075,.6896,.4316;2.4462,.6635,-1.5771;-2.0065,-.9303,-.6543;2.1902,3.5364,2.0311;-2.8289,-1.3097,.405;-2.1363,-1.6117,-1.8603;-3.7467,-2.3393,.2739;-3.049,-2.6466,-2.0127;3.2877,4.6432,.5382;-3.8466,-3.0039,-.9391;-.2406,-.5874,1.3634;2.7036,-1.625,.9946;3.0265,-1.8038,-.7147;.6968,-1.6,-1.2875;.5724,-2.4685,.2236;-.0537,2.3632,1.046;.5986,2.3344,-.5875;-.6317,.4856,-1.4564;-1.4793,1.0233,-.0152;4.0846,1.7596,.3191;4.0521,.4317,1.4807;4.6985,.187,-.1293;2.6084,1.7334,-1.7125;3.2131,.1485,-2.1591;1.4851,.419,-2.0303;1.9273,-.1481,2.3649;1.803,3.174,2.9678;-2.7571,-.7935,1.3553;-1.5159,-1.3343,-2.7041;-4.3767,-2.6177,1.1082;-3.1313,-3.1636,-2.9596;3.9794,5.344,.1017;3.598,4.9638,2.6165; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517859/Gau-3736612.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517859/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metconazole_trans CONF17 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 45 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7342 1.4165 0.9638 1.3437 1.4585 1.3136 1.2939 1.327 1.3544 1.0141 1.5608 1.5705 1.5276 1.5359 1.526 1.5315 1.5418 1.5364 1.0936 1.5226 1.096 1.0919 1.0925 1.0901 1.0903 1.0861 1.5045 1.0926 1.0929 1.0904 1.09 1.0923 1.0906 1.0918 1.0904 1.3937 1.3913 1.0764 1.3855 1.0839 1.3883 1.0834 1.3867 1.0819 1.3844 1.0819 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 16 16 21 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 45 45 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.9708 121.0171 111.2504 127.7318 105.1605 107.1945 125.747 127.0566 110.9504 109.6514 103.5958 104.8041 116.5573 111.2997 100.8975 115.3038 111.5374 110.7539 109.399 108.6765 105.5877 117.3543 105.4559 112.148 109.6519 106.3317 104.7061 110.4819 111.8024 110.7962 113.025 106.1219 105.5765 110.4339 112.0135 109.9135 112.5817 106.3758 113.2522 106.8117 106.3043 109.7976 112.506 107.8562 111.0942 110.5345 110.4149 109.1957 108.5276 106.9599 113.1574 112.8977 109.1944 108.0621 106.3207 106.8173 112.1157 109.5775 113.439 106.9885 107.4268 106.9669 120.4543 121.4633 118.0645 106.2364 127.3261 126.4247 121.4186 119.8465 118.7348 121.4389 119.7548 118.8063 119.1197 120.2626 120.6177 119.081 120.1477 120.7712 110.1576 125.6714 124.1706 119.4543 119.6702 120.8754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -52.779 62.5138 -178.5919 -179.4631 0.249 107.3748 -131.6328 -16.6644 -72.2859 48.7064 163.6749 -0.2108 178.5432 179.4773 -1.7688 -0.1867 -179.9556 0.0888 -178.6798 179.6203 0.8517 0.0654 179.8385 -179.4582 0.3149 82.1056 -37.2469 -161.8149 -36.1662 -155.5187 79.9132 -159.6799 80.9676 -43.6005 -102.7241 131.4733 13.3403 16.425 -109.3776 132.4894 143.251 17.4485 -100.6846 58.4773 -60.8137 179.0599 -63.6731 177.0359 56.9095 176.2295 56.9385 -63.1878 43.2007 -76.1317 165.92 165.7773 46.4449 -71.5034 -74.4542 166.2134 48.265 -69.6041 53.5382 172.1971 176.6436 -60.2141 58.4448 56.443 179.5853 -61.7558 72.4745 -168.8885 -49.4316 -176.7657 -58.1286 61.3282 -55.7284 62.9087 -177.6344 10.1989 -108.5643 133.0661 139.1451 20.382 -97.9876 -102.9678 138.269 19.8994 -178.0605 60.5527 -57.5974 59.445 -61.9418 179.9081 -60.3985 178.2147 60.0646 -33.7177 85.3912 -156.2218 85.4031 -155.4879 -37.101 -155.64 -36.531 81.856 72.1787 -106.2503 -165.6537 15.9173 -49.3942 132.1768 -178.1065 1.9663 0.375 -179.5522 178.059 -1.9895 -0.4063 179.5452 -0.0236 -179.9298 179.9044 -0.0018 0.0854 -179.8894 -179.8665 0.1587 179.7615 -0.3121 -0.3326 179.5938 -179.7919 0.2818 0.1827 -179.7436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 652 A 630 A 993 652 1973.8732361520 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.15D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 6.96D-07 NBFU= 628 Berny optimization. local minimum Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00289 0.00350 0.00420 0.00509 0.00680 0.00842 0.00955 0.01474 0.01586 0.01767 0.02194 0.02200 0.02222 0.02227 0.02248 0.02266 0.02271 0.02274 0.02276 0.02283 0.02435 0.02471 0.02607 0.02671 0.02700 0.03771 0.04094 0.04161 0.04203 0.04386 0.04751 0.05116 0.05179 0.05285 0.05288 0.05340 0.05404 0.05499 0.05673 0.05725 0.05784 0.05967 0.06309 0.07123 0.07189 0.07298 0.08727 0.09248 0.09671 0.09852 0.11536 0.12701 0.12929 0.13161 0.14547 0.15734 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16024 0.16132 0.18328 0.18645 0.21350 0.22003 0.22012 0.22200 0.22685 0.23381 0.24085 0.24802 0.24898 0.25000 0.25148 0.26804 0.28333 0.28477 0.28927 0.29261 0.29300 0.29599 0.30440 0.31777 0.33491 0.34144 0.34391 0.34486 0.34520 0.34538 0.34565 0.34603 0.34658 0.34754 0.34774 0.34776 0.34806 0.34831 0.35230 0.35341 0.35549 0.35611 0.35769 0.35783 0.36350 0.36474 0.38484 0.40348 0.43103 0.43282 0.45292 0.47100 0.47704 0.47875 0.48069 0.49385 0.52142 0.54665 0.57226 0.61109 0.67843 -1.17899918e-03 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 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 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 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-6.8321,-.2479,-.1357;1.9547,-.1621,-1.8515;3.4956,-1.1262,.2893;4.2386,-.8818,1.411;5.5299,-1.367,-.2974;1.49,.1469,-.5188;1.9392,1.5915,-.0819;-.0876,.1879,-.5224;.8414,2.4525,-.7487;-.4644,1.6932,-.4924;2.0258,-1.0268,.3099;-.8096,-.6239,.5762;3.3352,2.0061,-.5657;1.8699,1.7552,1.4491;-2.3127,-.5471,.4255;4.2689,-1.4207,-.7439;-2.9583,-1.2483,-.6012;-3.0903,.2436,1.2774;-4.3368,-1.1654,-.7804;-4.4727,.341,1.1163;5.4778,-1.0331,1.0275;-5.0797,-.3649,.0838;-.3782,-.2473,-1.4817;1.0362,2.5347,-1.8249;.8314,3.4701,-.35;-.8636,1.9563,.4905;-1.2412,1.9308,-1.2216;1.6433,-1.9587,-.1054;1.745,-.9635,1.3562;-.5253,-.2498,1.5631;-.507,-1.6737,.5244;4.132,1.4473,-.0694;3.4483,1.8805,-1.6444;3.494,3.0645,-.335;2.6636,1.1941,1.9475;1.9993,2.8112,1.7044;.915,1.429,1.8664;1.6834,.5347,-2.4619;3.9409,-1.6525,-1.7419;-2.3776,-1.8718,-1.2737;-2.6164,.7943,2.0829;-4.8253,-1.7146,-1.5762;-5.0641,.9565,1.7836;6.3459,-.9166,1.6549;6.3626,-1.5458,-.8509; 0.7170196 0.1015963 0.0977001 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= 640 640 640 640 640 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. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.22D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 7.56D-07 NBFU= 628 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 8.94861243e+00 -1.89146358e+00 -8.09900343e-01 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009976457 -0.011299109 -0.001612221 0.001648404 0.000287616 0.013945164 -0.008056589 -0.007227453 0.001546198 0.000755112 0.000947002 -0.018929324 0.007208510 0.006594176 0.008300257 -0.003966909 0.001555637 -0.009908147 0.003967114 -0.000119281 -0.000946291 -0.002881109 -0.001054535 0.002294171 0.003042453 -0.004953809 0.000063534 -0.001027544 -0.005484590 -0.001414962 -0.007341632 -0.000592590 -0.002580358 -0.001704358 0.003718058 -0.002249218 0.004692861 0.002005162 0.001885504 -0.000287392 0.002070683 -0.006173353 0.000192979 0.001889095 -0.000264463 -0.004956238 -0.003907468 0.014400776 -0.000109190 0.002126163 0.004254673 0.002846367 0.001175180 -0.003917252 -0.002575811 -0.000557560 0.004562490 0.000417071 -0.001640650 -0.004866471 0.010275506 0.010574800 -0.004350649 0.005048748 0.005485676 0.000828139 0.001203028 0.000600377 0.000434569 -0.000114076 0.000753410 0.001201972 0.000616219 -0.000001412 -0.000812143 -0.000385760 0.000460141 -0.000124856 -0.000729738 -0.000784277 0.000416979 0.000924350 -0.000698681 0.001241403 0.000891329 -0.000200380 0.000303481 0.000658401 -0.000068320 0.000054924 -0.000336307 0.000208404 0.000600716 -0.000823713 0.001871817 0.000098472 -0.001413899 -0.000320932 0.001616953 0.000753135 -0.001133841 -0.001384173 0.000213460 0.001277989 0.000892419 0.001302739 -0.001072367 -0.000337747 -0.000773452 -0.000114055 0.000162713 0.000618319 -0.001083302 0.001071442 -0.000159453 -0.001383681 -0.001165990 0.000416180 0.000753262 0.000881724 0.000708770 0.000302841 -0.000681270 -0.000923501 -0.000710773 0.000444348 -0.000669802 -0.000926301 -0.000632976 0.000241363 0.000125104 -0.000098125 0.000570509 0.000552773 0.000946966 0.018929324 0.003971286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.50611174409 -1361.51735128451 -0.011239540414 -1361.51733067245 0.000020612060 -1361.51748609660 -0.000155424151 -1361.51749529379 -0.000009197189 -1361.51749601300 -0.000000719214 -1361.51749609572 -0.000000082718 -1361.51749610233 -0.000000006616 -1361.51749610307 -0.000000000737 -1361.51749610324 -0.000000000165 -1361.51749610325 -0.000000000011 -1361.51749610 11 1.356286160688e+03 -7.089167981874e+03 2.410619797304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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. 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2.53045 2.54221 2.55369 2.55484 2.56613 2.57306 2.58763 2.59376 2.60128 2.61054 2.61801 2.63197 2.63900 2.64887 2.66182 2.66578 2.67041 2.67818 2.68626 2.69514 2.69715 2.70976 2.72117 2.72876 2.73481 2.74052 2.75509 2.76614 2.77647 2.77851 2.78195 2.79403 2.80387 2.80923 2.81974 2.83446 2.83856 2.84610 2.86277 2.87377 2.87899 2.88984 2.89282 2.90866 2.91485 2.91894 2.92458 2.93048 2.94635 2.95289 2.96106 2.97376 2.99062 3.01732 3.02861 3.05308 3.07501 3.08763 3.10050 3.11753 3.12890 3.14999 3.15315 3.17025 3.18092 3.20620 3.22675 3.23319 3.24486 3.28513 3.29093 3.30387 3.37403 3.38525 3.40281 3.43012 3.45344 3.47757 3.49651 3.51115 3.53695 3.56949 3.62004 3.65926 3.67702 3.67894 3.69658 3.72846 3.79378 3.80522 3.81466 3.82642 3.82985 3.84277 3.84671 3.86606 3.87105 3.88648 3.89460 3.90906 3.97227 3.99223 4.05675 4.12590 4.15291 4.15438 4.16310 4.19972 4.24594 4.31174 4.35784 4.37593 4.40372 4.46761 4.57110 4.76644 4.84690 4.90148 5.03759 5.18509 5.48974 5.49607 5.69915 9.78539 23.57075 23.78313 23.81112 23.88060 23.88713 23.92669 23.93042 23.93468 23.95178 23.96778 23.97809 23.99547 24.02132 24.04436 24.08773 24.11541 24.19729 25.83203 26.12895 26.62284 35.46074 35.52493 35.65019 49.99498 215.77782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.316313 -0.273752 0.157796 -0.063945 -0.186615 0.238917 0.548933 0.240635 -0.489783 -0.704347 -0.599900 -0.375528 -0.522254 -0.757236 0.427543 0.175291 -0.873339 -0.314494 -0.489790 -0.740632 0.044822 0.801900 0.164860 0.161849 0.175042 0.182039 0.169978 0.244266 0.223842 0.167244 0.173404 0.142851 0.166997 0.163093 0.159915 0.164503 0.165756 0.294660 0.233127 0.153586 0.151179 0.175834 0.176074 0.215315 0.414047 1.00000 9.10083759e+00 -1.61658518e+00 -8.64296050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 22.7451 -4.8076 -2.0586 23.3386 -45.0526 -122.8508 -128.7606 -30.6333 -8.4448 5.8468 53.8354 -23.9628 -29.8726 -30.6333 -8.4448 5.8468 877.1015 -24.0601 -26.2095 66.1711 -164.9913 -26.7000 24.0312 -1.0323 -16.8992 -1.0019 -8182.2544 -1365.4043 -786.5656 -1144.4106 -99.9289 -123.7904 40.9706 -55.2844 6.9533 -1891.9687 -1892.7860 -351.9055 175.6476 -37.5536 -50.3587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)