Gaussian 16 GINC-VELLON APULGAR Optimization isopyrazam_syn CONF4 gas EM64L-G16RevC.01 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 95 95 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C20H23F2N3O)] C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 336.23030639999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4483,1.9312,1.1928;1.4688,2.0802,-.9804;1.932,-2.5126,-.7458;.5786,-.8747,.0755;5.0937,-.0356,-.0115;4.4843,1.1326,.1046;-3.2663,1.1674,.1542;-1.9134,.7623,.7818;-4.0007,-.0726,.7104;-2.3026,.671,2.2768;-3.7398,.0927,2.2273;-1.7917,-.6595,.2881;-3.0867,-1.1722,.2415;-3.294,1.3679,-1.3582;-.6957,-1.4496,-.0308;-3.329,-2.4741,-.1403;-2.3744,2.5129,-1.7728;-4.7182,1.6322,-1.8385;-.9364,-2.769,-.4388;-2.2325,-3.2567,-.4902;1.7759,-1.3938,-.2998;2.9598,-.5167,-.1253;3.1957,.8691,.0409;4.2299,-1.0487,-.1585;2.2768,2.0315,.1075;6.5329,-.0988,.0297;-3.6428,2.0841,.6282;-1.0774,1.4314,.5847;-5.0527,-.1899,.4521;-2.2887,1.6622,2.734;-1.613,.044,2.8419;-3.8355,-.8523,2.7614;-4.4607,.7873,2.6625;-2.9373,.4537,-1.8432;-4.3337,-2.8753,-.1798;-1.3307,2.3127,-1.5302;-2.4267,2.6851,-2.8489;-2.6582,3.4457,-1.2787;-5.3859,.7995,-1.6158;-5.1349,2.5264,-1.368;-4.745,1.7888,-2.9178;-.117,-3.4103,-.7156;-2.3848,-4.2783,-.8137;.5893,.0273,.5192;4.5424,-2.0727,-.2788;2.8304,2.9686,.1891;6.8479,-1.1246,-.1393;6.9568,.5354,-.7457;6.9001,.2308,.9995; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989070/Gau-5486.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989070/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 isopyrazam_syn CONF4 gas 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 19 19 16 14 14 14 12 12 12 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 18.9984033 18.9984033 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 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 1 1 0 2 2 2 0 0 0 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 -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 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3691 1.3561 1.2145 1.4021 1.3578 1.0052 1.3228 1.3393 1.4412 1.3168 1.5454 1.5448 1.5258 1.0985 1.5476 1.5099 1.0888 1.5479 1.5049 1.0896 1.55 1.0916 1.09 1.0897 1.0916 1.3936 1.3882 1.3782 1.526 1.5261 1.0947 1.4018 1.3918 1.0826 1.09 1.091 1.0931 1.0904 1.093 1.091 1.3858 1.0767 1.0823 1.4838 1.4155 1.3774 1.4832 1.0774 1.0914 1.0863 1.0877 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 128.5838 114.273 117.1064 112.3684 119.7514 127.8802 105.6525 93.4109 116.9299 110.091 116.9871 110.5753 108.1708 100.815 100.6397 115.9475 106.2989 113.8396 117.2307 100.7814 100.6965 117.3943 106.3178 113.9861 115.7118 102.9609 110.3557 112.0627 111.3478 112.8657 107.2874 103.1474 111.8995 110.3212 112.9122 111.2316 107.3612 106.4063 132.4309 121.0988 106.5658 132.0532 121.347 110.9155 110.5907 108.8741 110.3016 108.0483 108.0165 117.8218 124.3373 117.8408 117.5338 121.558 120.9043 112.2563 110.9484 111.1603 107.1217 107.7414 107.381 112.0224 111.2214 111.0485 107.6611 107.2562 107.4074 120.1728 120.3177 119.5095 121.9792 119.6689 118.3519 124.5419 119.0262 116.4271 136.5093 120.3081 103.1381 111.3867 116.5625 132.0158 107.4514 122.9679 129.5806 106.1398 110.6737 108.0945 111.1799 109.3505 111.2271 109.0527 110.0731 110.4369 109.0683 109.0787 109.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 -172.9601 6.9807 9.3335 -170.7257 -3.8648 176.9441 173.7862 -5.4049 0.4443 -179.5221 -0.5772 179.3021 179.3859 -0.7348 -176.699 -57.0833 63.4512 3.3403 122.956 -116.5095 -0.1395 -178.2491 -57.5618 51.5012 179.0318 179.7435 -71.1935 56.3371 55.8086 164.8717 -67.5977 57.3762 -51.713 -178.2376 -179.9745 70.9364 -55.5883 -55.5748 -164.6639 68.8114 -62.6815 174.6101 56.0806 -172.1673 65.1243 -53.4052 62.2255 -60.4829 -179.0124 36.5524 -82.3826 158.1207 -68.0257 173.0394 53.5426 161.402 42.467 -77.0297 -33.8768 149.1015 70.8285 -106.1933 -160.5583 22.4199 -36.258 -157.9121 82.628 68.3746 -53.2795 -172.7394 -162.9403 75.4057 -44.0542 34.3065 -147.8548 -70.3877 107.4511 161.9436 -20.2176 -0.1822 120.7854 -118.4339 118.0593 -120.9731 -0.1925 -121.2043 -0.2367 120.544 -0.2456 -178.3666 177.1875 -0.9335 -1.5757 178.4796 -178.2387 1.8166 -178.149 2.563 -0.5747 -179.8627 62.6386 -177.5409 -58.1228 -174.4857 -54.6652 64.7529 -56.6207 63.1997 -177.3822 -60.7836 59.7558 179.3138 176.151 -63.3096 56.2484 58.2664 178.8058 -61.6362 178.8351 -1.2358 -1.2241 178.7049 1.1697 -178.8238 -179.5374 0.4691 -0.2672 179.7264 179.8032 -0.2033 161.7648 -15.3441 -18.9972 163.8939 -177.6292 0.0948 -0.1921 177.5319 178.4003 -1.4683 0.4431 -179.4255 -119.3875 122.9122 0.7907 62.9819 -54.7184 -176.8398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2439.5841205812 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 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= 710 RedAO= T EigKep= 1.36D-06 NBF= 710 NBsUse= 705 1.00D-06 EigRej= 9.36D-07 NBFU= 705 Berny optimization. local minimum Step number 14 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00329 0.00411 0.00427 0.00436 0.00691 0.00968 0.01030 0.01281 0.01369 0.01573 0.01590 0.01741 0.01762 0.01875 0.01926 0.02033 0.02152 0.02207 0.02239 0.02257 0.02294 0.02301 0.02311 0.02439 0.02502 0.02977 0.03098 0.03550 0.03730 0.04221 0.04319 0.04407 0.04662 0.04702 0.04825 0.04895 0.05008 0.05168 0.05448 0.05469 0.05589 0.05600 0.05640 0.06705 0.06744 0.06921 0.07445 0.07710 0.07714 0.07825 0.08974 0.09274 0.10331 0.10668 0.11602 0.12760 0.15159 0.15993 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16024 0.16031 0.16093 0.16140 0.16239 0.16710 0.16813 0.18176 0.22118 0.22758 0.23201 0.23398 0.23505 0.23819 0.23996 0.24148 0.24634 0.24955 0.24977 0.25062 0.25789 0.26009 0.26488 0.27900 0.28257 0.29194 0.29776 0.29856 0.30881 0.31901 0.33708 0.33821 0.33929 0.34375 0.34467 0.34520 0.34620 0.34629 0.34670 0.34697 0.34717 0.34789 0.34817 0.34848 0.34857 0.34901 0.34990 0.35032 0.35098 0.35258 0.35410 0.35687 0.35728 0.36315 0.37243 0.39382 0.39626 0.41105 0.43250 0.44236 0.45235 0.47125 0.47214 0.47863 0.48153 0.49263 0.49788 0.52916 0.54450 0.57182 0.58434 0.61869 0.86253 0.97875 -1.84351392e-08 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 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 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 2.62888 2.60030 2.31418 2.67039 2.58535 1.90491 2.53931 2.55313 2.74943 2.51641 2.94597 2.94707 2.90140 2.07526 2.94981 2.87022 2.05528 2.95017 2.86299 2.05809 2.95360 2.06548 2.06223 2.06199 2.06570 2.64753 2.63497 2.61795 2.90249 2.90169 2.07069 2.66117 2.64562 2.04934 2.06402 2.06732 2.07169 2.06515 2.07131 2.06708 2.63244 2.03781 2.04936 2.81772 2.68874 2.61706 2.80942 2.03620 2.05919 2.05788 2.06049 2.06137 2.24936 1.99442 2.03939 1.95843 2.08938 2.23537 1.83592 1.62776 2.04043 1.92107 2.04747 1.92737 1.88765 1.75930 1.75463 2.02905 1.85697 1.98535 2.04292 1.75687 1.75898 2.04759 1.85836 1.99145 2.01699 1.79733 1.92170 1.95068 1.94385 1.96874 1.88162 1.79916 1.94880 1.92297 1.96872 1.94138 1.88284 1.86134 2.31147 2.10955 1.85917 2.30680 2.11654 1.93737 1.93417 1.89147 1.92889 1.88463 1.88545 2.05479 2.16437 2.06390 2.05559 2.11779 2.10974 1.95531 1.93301 1.93335 1.87691 1.88457 1.87776 1.95193 1.93423 1.93484 1.88296 1.87850 1.87854 2.09475 2.08390 2.10453 2.12585 2.08894 2.06838 2.17284 2.08645 2.02386 2.36538 2.11237 1.80477 1.94785 2.03797 2.29707 1.87779 2.15062 2.25476 1.83556 1.93384 1.88555 1.94605 1.90137 1.95656 1.89663 1.91256 1.91746 1.91345 1.91358 1.91009 -3.06883 0.05576 0.06625 -3.09234 -0.08993 3.06175 3.05831 -0.07320 0.00472 -3.13250 -0.00669 3.12765 3.13009 -0.01875 -3.09061 -1.00013 1.09901 0.05612 2.14660 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0.00008 0.00004 0.00010 0.00007 -0.00025 -0.00023 -0.00024 -0.00027 -0.00026 -0.00026 0.00006 0.00013 0.00000 0.00002 0.00003 0.00001 0.00003 0.00004 0.00000 0.00002 0.00004 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00015 0.00015 0.00016 0.00014 0.00014 0.00016 0.00014 0.00014 0.00016 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00006 -0.00009 -0.00007 -0.00009 -0.00007 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00008 -0.00001 -0.00008 -0.00001 -0.00008 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00009 0.00003 0.00008 0.00001 -0.00005 -0.00001 -0.00004 0.00000 -0.00010 -0.00005 -0.00001 0.00004 0.00008 0.00010 0.00009 0.00007 0.00009 0.00008 0.00007 0.00010 0.00008 0.00023 0.00022 0.00022 0.00022 0.00022 0.00021 0.00021 0.00021 0.00020 0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00030 0.00024 0.00035 0.00029 -0.00007 -0.00015 -0.00002 -0.00010 0.00001 0.00005 -0.00004 0.00000 -0.00013 -0.00014 -0.00014 -0.00005 -0.00006 -0.00006 2.62891 2.60034 2.31419 2.67039 2.58532 1.90491 2.53932 2.55310 2.74943 2.51642 2.94595 2.94709 2.90137 2.07526 2.94982 2.87022 2.05528 2.95016 2.86299 2.05809 2.95361 2.06548 2.06223 2.06199 2.06570 2.64754 2.63498 2.61796 2.90249 2.90168 2.07070 2.66118 2.64562 2.04934 2.06402 2.06732 2.07170 2.06515 2.07132 2.06708 2.63244 2.03781 2.04936 2.81773 2.68874 2.61707 2.80940 2.03620 2.05918 2.05788 2.06049 2.06137 2.24936 1.99441 2.03940 1.95841 2.08937 2.23540 1.83593 1.62777 2.04044 1.92106 2.04746 1.92737 1.88766 1.75929 1.75461 2.02906 1.85700 1.98532 2.04293 1.75687 1.75899 2.04759 1.85835 1.99145 2.01699 1.79733 1.92171 1.95068 1.94385 1.96874 1.88162 1.79915 1.94879 1.92297 1.96873 1.94139 1.88285 1.86134 2.31147 2.10955 1.85917 2.30680 2.11654 1.93739 1.93415 1.89147 1.92889 1.88463 1.88545 2.05479 2.16437 2.06390 2.05559 2.11780 2.10973 1.95532 1.93301 1.93335 1.87692 1.88456 1.87775 1.95194 1.93422 1.93484 1.88295 1.87850 1.87854 2.09475 2.08390 2.10453 2.12585 2.08893 2.06839 2.17285 2.08643 2.02387 2.36538 2.11238 1.80477 1.94784 2.03796 2.29709 1.87780 2.15063 2.25473 1.83555 1.93386 1.88552 1.94606 1.90136 1.95658 1.89665 1.91257 1.91744 1.91344 1.91358 1.91009 -3.06901 0.05555 0.06644 -3.09219 -0.08983 3.06179 3.05804 -0.07353 0.00464 -3.13262 -0.00661 3.12770 3.13019 -0.01868 -3.09085 -1.00036 1.09878 0.05584 2.14634 -2.03771 -0.00090 -3.11935 -1.00617 0.89859 3.12231 3.13066 -1.24777 0.97595 0.96859 2.87336 -1.18611 1.00677 -0.89994 -3.10527 -3.13564 1.24085 -0.96449 -0.96251 -2.86921 1.20864 -1.08185 3.05098 0.98501 -2.99312 1.13971 -0.92626 1.09714 -1.05321 -3.11918 0.63595 -1.43854 2.75388 -1.18764 3.02105 0.93030 2.82054 0.74605 -1.34471 -0.59735 2.58906 1.22962 -1.86715 -2.81188 0.37454 -0.63995 -2.75801 1.43326 1.18786 -0.93020 -3.02212 -2.84902 1.31611 -0.77581 0.59363 -2.58821 -1.23265 1.86869 2.81921 -0.36264 0.00274 2.10722 -2.05760 2.06173 -2.11698 0.00139 -2.10287 0.00161 2.11997 0.00243 -3.10426 3.10549 -0.00120 -0.05072 3.10690 3.14090 0.01534 -3.11011 0.04358 -0.01367 3.14002 1.08468 -3.10295 -1.02084 -3.04513 -0.94957 1.13254 -0.98631 1.10925 -3.09182 -1.05610 1.04568 3.13054 3.07184 -1.10957 0.97529 1.01352 3.11530 -1.08303 -3.13892 -0.00094 -0.01445 3.12353 0.01453 -3.12257 -3.13911 0.00698 -0.00048 3.13667 -3.13842 -0.00127 2.86347 -0.23199 -0.28763 2.90010 -3.10385 0.01010 -0.00290 3.11106 3.11387 -0.01986 0.00550 -3.12823 -2.10679 2.13825 0.00116 1.06358 -0.97456 -3.11165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001023 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.188914e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3911 1.376 1.2246 1.4131 1.3681 1.008 1.3437 1.3511 1.4549 1.3316 1.5589 1.5595 1.5354 1.0982 1.561 1.5189 1.0876 1.5612 1.515 1.0891 1.563 1.093 1.0913 1.0912 1.0931 1.401 1.3944 1.3854 1.5359 1.5355 1.0958 1.4082 1.4 1.0845 1.0922 1.094 1.0963 1.0928 1.0961 1.0939 1.393 1.0784 1.0845 1.4911 1.4228 1.3849 1.4867 1.0775 1.0897 1.089 1.0904 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 128.8786 114.272 116.8484 112.2096 119.7125 128.0773 105.1902 93.264 116.908 110.0693 117.3113 110.4301 108.1545 100.8006 100.5327 116.2558 106.3968 113.7521 117.0506 100.6615 100.7818 117.3182 106.476 114.1016 115.5652 102.9792 110.1055 111.7658 111.3745 112.8008 107.8091 103.0843 111.658 110.1783 112.7996 111.2326 107.8789 106.6471 132.4374 120.8681 106.5224 132.1698 121.269 111.0031 110.8199 108.3734 110.5173 107.9811 108.0285 117.7309 124.0094 118.2528 117.7767 121.3407 120.879 112.0311 110.7533 110.7729 107.5391 107.9778 107.5876 111.8374 110.8231 110.8582 107.8856 107.6299 107.6326 120.0204 119.3988 120.5805 121.8024 119.6876 118.5095 124.4944 119.5447 115.9584 135.5263 121.0301 103.4059 111.6037 116.7669 131.6124 107.5892 123.2212 129.1881 105.1699 110.8009 108.0339 111.5007 108.9404 112.1026 108.669 109.5817 109.8623 109.6324 109.6403 109.4402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 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 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 -175.8312 3.1949 3.7961 -177.1778 -5.1523 175.4252 175.2285 -4.194 0.2707 -179.4793 -0.3833 179.2014 179.3409 -1.0744 -177.0787 -57.303 62.9688 3.2153 122.991 -116.7372 -0.0549 -178.733 -57.6495 51.4841 178.8931 179.373 -71.4934 55.9156 55.4961 164.6297 -67.9613 57.6825 -51.564 -177.9201 -179.6602 71.0933 -55.2628 -55.1494 -164.3959 69.248 -61.9937 174.8 56.4277 -171.5011 65.2926 -53.0797 62.8537 -60.3527 -178.7249 36.4372 -82.422 157.7859 -68.0473 173.0935 53.3014 161.6057 42.7465 -77.0456 -34.2213 148.3457 70.4572 -106.9759 -161.1036 21.4634 -36.6661 -158.0219 82.1196 68.0592 -53.2966 -173.1551 -163.2364 75.4078 -44.4507 34.0174 -148.2932 -70.6209 107.0685 161.5332 -20.7774 0.1563 120.7346 -117.8929 118.1274 -121.2943 0.0782 -120.4864 0.0919 121.4644 0.1341 -177.8625 177.9272 -0.0694 -2.9031 178.0133 179.9623 0.8788 -178.1905 2.4999 -0.7824 179.908 62.1428 -177.7917 -58.4949 -174.4771 -54.4115 64.8853 -56.5155 63.55 -177.1531 -60.5232 59.9003 179.3542 175.9907 -63.5858 55.868 58.0582 178.4817 -62.0645 -179.8478 -0.0568 -0.8264 178.9647 0.8327 -178.9103 -179.8544 0.4027 -0.0288 179.7171 -179.8174 -0.0715 164.0474 -13.3059 -16.4997 166.147 -177.8337 0.5875 -0.1651 178.2562 178.4113 -1.1405 0.3171 -179.2346 -120.7028 122.5209 0.0747 60.9412 -55.8351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0545441413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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11.425721 2.551832 4.039390 2.502658 2.357215 2.965318 1.765761 0.000000 5.361658 4.578272 5.884918 4.211049 8.213042 7.614165 2.149097 2.846728 2.830383 4.197667 4.189168 2.678418 2.671249 1.095765 3.465820 3.447818 2.144501 2.144750 4.076562 4.056278 5.317819 6.197885 6.337248 7.511430 5.626054 9.641956 3.046549 3.224019 3.198010 4.796481 4.906631 4.896463 4.784196 0.000000 7.553532 7.559486 6.336509 5.331349 9.900543 9.709324 4.223835 4.496422 2.973348 4.789292 3.886197 3.416802 2.158271 4.571771 3.919968 1.084463 6.000774 4.879583 3.422206 2.166672 6.318435 7.695838 8.405793 8.817109 8.171623 11.295166 5.098660 5.474311 2.865783 5.791187 5.014461 3.616801 4.660752 4.015650 0.000000 3.701879 2.669119 5.939004 4.018713 6.913800 6.009988 2.820117 2.849643 4.245585 4.276472 5.010334 3.523092 4.306850 2.193311 4.101770 5.400793 1.092231 3.487289 5.231329 5.770067 4.995718 5.275220 4.871380 6.591255 3.773758 8.282153 3.186858 2.313623 4.925981 4.432792 4.949063 5.916383 5.469437 2.482581 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4.145087 4.345668 3.735028 3.831702 0.000000 6.939266 6.474509 8.783077 6.815677 10.590991 9.738164 2.782012 4.282012 3.549147 5.009824 4.595535 4.936047 4.563908 2.180780 6.135226 5.510660 2.806493 1.096093 6.866492 6.587204 8.053999 8.729131 8.529599 10.097722 7.431836 12.003241 2.545985 4.660855 3.309054 5.097353 6.058330 5.529394 4.468032 3.065368 5.648636 3.829616 3.105767 2.656017 1.769590 0.000000 7.260767 6.308206 8.324112 6.662035 10.354031 9.610358 3.484577 4.799110 4.181336 5.887861 5.551826 5.030362 4.679409 2.179534 5.958722 5.340364 2.744436 1.093850 6.480263 6.197861 7.744110 8.485959 8.413129 9.792520 7.472278 11.745527 3.744013 5.111727 3.958473 6.198093 6.821981 6.373722 5.709715 2.501757 5.491654 3.737674 2.496474 3.140394 1.764900 1.767565 0.000000 5.804041 5.627809 2.232310 2.737814 6.286961 6.533902 5.649478 4.797573 5.343161 5.539288 5.875230 3.383252 3.858411 5.803734 2.153342 3.415566 6.444583 6.960317 1.078361 2.152177 2.790056 4.267193 5.447172 5.017493 5.941223 7.532286 6.689175 5.108457 6.034357 6.531637 5.199296 5.740963 6.960730 4.941801 4.310320 5.911306 6.875715 7.353487 6.849334 7.840864 7.340185 0.000000 7.496747 7.338907 4.691431 4.621168 8.701851 8.829461 5.639459 5.338128 4.783057 5.866788 5.528650 3.849655 3.371885 5.797731 3.399715 2.154061 6.910443 6.500474 2.135121 1.084473 5.115779 6.604203 7.644630 7.458785 7.848878 9.979174 6.679955 6.048445 5.067873 6.952309 5.732187 5.190001 6.521469 4.924243 2.493717 6.751459 7.308885 7.794383 6.015255 7.422815 6.909719 2.459391 0.000000 2.105515 2.583532 3.157767 1.008033 4.546953 4.054355 4.021847 2.626225 4.620022 3.528243 4.734276 2.497290 3.895677 4.452693 2.045508 4.718290 4.393749 5.975905 3.344983 4.471451 2.033109 2.516335 2.742288 3.874539 2.564172 5.992750 4.700549 2.149790 5.661704 4.058377 3.326253 5.140899 5.612255 4.188472 5.782714 3.497201 5.125441 4.962095 6.358921 6.480504 6.511682 3.721365 5.429025 0.000000 5.282277 5.246022 2.719833 4.189547 2.140456 3.256066 8.505798 7.166137 8.895336 7.868649 9.004815 6.566092 7.765252 8.649812 5.337017 7.958644 8.418172 10.128597 5.594771 6.960580 2.868776 2.228166 3.265516 1.077510 4.718793 2.849211 9.261264 6.691368 9.868826 8.400224 7.294492 9.097856 9.974197 8.074330 8.993889 7.410617 8.794844 9.113152 10.468923 10.796989 10.415383 4.927101 7.379873 4.574722 0.000000 2.015255 2.013502 5.655873 4.403412 3.813695 2.502837 6.213412 5.163637 7.394961 5.973148 7.415580 5.787122 7.128750 6.309381 5.592329 8.141416 5.322394 7.717981 6.835471 7.987194 4.510676 3.517444 2.148654 4.302214 1.089676 4.877014 6.412554 4.105098 8.379052 5.845659 5.972283 8.089254 7.955444 6.406932 9.163035 4.292421 5.792654 5.454396 8.494553 7.916817 8.027667 7.026123 8.925765 3.619197 5.378038 0.000000 6.398093 6.373853 5.204834 6.323752 2.077752 3.306065 10.401861 9.043636 10.999126 9.709924 11.014825 8.719565 10.013692 10.507303 7.618751 10.352903 9.987984 12.007273 8.046770 9.429259 5.123642 3.960431 4.195689 2.637595 5.598906 1.088984 11.018599 8.364822 12.013570 10.036987 9.150391 11.199267 11.896837 10.055124 11.410354 8.914808 10.303216 10.547976 12.490265 12.575189 12.241274 7.431196 9.889132 6.430413 2.522499 5.806275 0.000000 6.070384 5.760265 5.941274 6.610665 2.090237 2.702637 10.274223 9.018628 11.102163 9.811378 11.188348 8.919174 10.270461 10.243989 7.977969 10.778031 9.483543 11.712386 8.611177 9.996884 5.583559 4.203969 3.885744 3.227667 5.029154 1.090362 10.791866 8.188132 12.110455 10.005223 9.410126 11.538138 11.988152 9.897372 11.852952 8.406267 9.708525 9.954346 12.331854 12.201841 11.866188 8.139019 10.570788 6.515620 3.609601 4.950564 1.781197 0.000000 5.771321 6.118907 5.990867 6.521123 2.094088 2.744861 10.238016 8.840759 10.955343 9.366016 10.798068 8.805824 10.169876 10.472004 7.904083 10.718862 9.827692 11.990593 8.593071 9.978388 5.566835 4.188597 3.904054 3.199150 5.073263 1.090830 10.696690 8.051020 12.013352 9.506524 8.817716 11.057327 11.572744 10.197791 11.797456 8.735927 10.236735 10.216096 12.551930 12.416844 12.300169 8.163670 10.586007 6.359438 3.564104 5.021942 1.781667 1.780595 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3993,-1.7922,1.2918;-1.43,-2.05,-.8907;-2.0554,2.5563,-.7434;-.661,.9169,.0545;-5.1806,-.0355,.0187;-4.5188,-1.1949,.172;3.1952,-1.1304,.2405;1.8521,-.6619,.8785;3.956,.1586,.6787;2.29,-.4537,2.3623;3.7416,.1092,2.2242;1.7246,.7242,.2707;3.0253,1.2306,.1497;3.1743,-1.4608,-1.2587;.6205,1.4937,-.0941;3.2576,2.5072,-.3356;2.2201,-2.6281,-1.5519;4.5876,-1.7803,-1.7669;.8481,2.7861,-.6048;2.1489,3.2715,-.7184;-1.8793,1.4286,-.2999;-3.0486,.5239,-.1059;-3.2288,-.8724,.0997;-4.344,1.0111,-.1545;-2.2526,-1.9882,.2107;-6.635,-.0247,.0581;3.5828,-2.0058,.7785;1.0042,-1.333,.762;4.9984,.2506,.377;2.282,-1.4087,2.8939;1.6206,.2276,2.89;3.858,1.0945,2.6786;4.4717,-.5612,2.685;2.8096,-.5813,-1.8011;4.2638,2.9009,-.4283;1.1874,-2.3892,-1.2882;2.2378,-2.8855,-2.615;2.5148,-3.5218,-.9896;5.2684,-.936,-1.6326;5.0084,-2.6402,-1.2332;4.5718,-2.0269,-2.8325;.0084,3.3908,-.9084;2.2963,4.2684,-1.1192;-.6569,.0014,.4763;-4.6861,2.0215,-.3064;-2.7444,-2.952,.3394;-6.9814,.9894,-.1357;-7.0262,-.6977,-.7054;-6.9816,-.3492,1.0402; 0.3733521 0.1263087 0.1090679 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= 730 730 730 730 730 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 1.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 4.48D-07 NBFU= 706 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= 730 730 730 730 730 MxSgAt= 49 MxSgA2= 49. 1 -1.34341066e+00 -5.65376573e-01 5.45070674e-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 46 47 48 49 9 9 8 7 7 7 6 6 6 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 -0.010714415 -0.001330346 0.010881780 -0.009673916 0.001346984 -0.011024265 0.000873132 -0.015885906 -0.006325485 -0.001735998 0.004681858 0.002739577 0.010638677 -0.006192111 -0.000497658 0.006670268 0.018710277 0.002241254 -0.002223061 0.005286407 -0.000783862 0.007579510 0.004475576 -0.000705777 -0.007744369 -0.001899561 -0.000973376 0.003578590 0.001942786 0.006513347 -0.004464970 -0.001141140 0.006145807 0.001852932 0.001354571 -0.000056170 -0.002761420 -0.001195506 -0.000776105 0.000034168 -0.000130110 -0.001681355 -0.002427349 -0.001403076 -0.000015783 -0.004777555 -0.002090234 -0.000104152 0.003521586 0.002300774 -0.001942037 -0.003940322 -0.000483355 -0.002126157 0.003896444 -0.004471384 -0.001723649 -0.001187631 -0.005396581 -0.001600082 0.004299678 0.008266264 0.002277000 -0.004063343 -0.001246433 0.000105156 -0.011230854 0.002056642 -0.000263557 0.000568071 -0.012145089 -0.000901304 0.014008097 0.001884431 0.001005305 0.008393474 -0.001435923 -0.000003073 -0.000068389 0.000133008 -0.000180037 0.000475439 -0.000595173 -0.000036513 0.000222352 -0.000170976 -0.000223431 0.000031432 0.001260032 0.000191260 0.000852605 -0.000868878 0.000323091 -0.000000899 -0.001251248 0.000279158 -0.000879723 0.000991560 0.000291780 0.000362073 -0.000799052 0.000147093 -0.001349822 -0.000266564 0.000058352 0.001672515 -0.000551005 0.000764193 -0.000360348 0.000249043 -0.002073325 -0.000903818 0.001574357 0.001203077 -0.000933648 -0.001404073 0.000510700 -0.000340366 0.001805698 0.001213060 0.000210573 0.000396938 -0.002059228 0.001977797 0.000824049 -0.000020309 -0.000262438 -0.001540270 -0.000500447 0.000996241 0.003748611 0.000242079 -0.000736982 -0.000155018 -0.000209161 -0.000316793 0.000218833 -0.000502154 0.000126864 -0.002066009 -0.000342281 0.000218856 0.001592413 -0.001513932 0.000037055 0.001013912 0.002031595 0.018710277 0.004144044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1215.53417973878 -1215.53418269851 -0.000002959726 -1215.53418268687 0.000000011633 -1215.53418273392 -0.000000047050 -1215.53418273410 -0.000000000173 -1215.53418273486 -0.000000000763 -1215.53418273486 -0.000000000001 -1215.53418273474 0.000000000120 -1215.53418273484 -0.000000000102 -1215.53418273 9 1.210540756523e+03 -7.702832682355e+03 2.844511892973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73120.900S 2021-12-23T14:32:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C C C 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 -0.065865 -0.069481 -0.316321 -0.058081 0.087257 -0.135593 0.282136 -0.371783 -0.123763 -0.534953 -0.502841 0.309406 -0.056238 -0.106693 0.368604 0.086500 -0.532337 -0.511652 -0.131732 -0.416391 -0.212997 0.505304 -0.342967 -0.099010 -0.223715 -0.263438 0.127836 0.150223 0.123418 0.139978 0.139210 0.143126 0.139043 0.152122 0.105571 0.150570 0.135972 0.133837 0.127994 0.135041 0.137382 0.160583 0.121499 0.254508 0.145167 0.197229 0.151034 0.183791 0.181510 -0.00000 -24.70997 -24.70593 -19.09459 -14.42795 -14.36501 -14.35552 -10.36069 -10.29027 -10.24099 -10.23621 -10.23423 -10.21813 -10.20452 -10.17884 -10.17637 -10.17220 -10.16998 -10.16933 -10.16720 -10.16678 -10.16670 -10.16656 -10.16449 -10.16122 -10.15271 -10.15002 -1.27443 -1.21615 -1.09176 -1.04891 -0.94797 -0.89250 -0.88698 -0.83277 -0.82318 -0.78917 -0.77386 -0.75798 -0.73824 -0.71957 -0.70448 -0.69261 -0.67747 -0.66189 -0.62939 -0.61601 -0.60911 -0.59755 -0.57976 -0.57342 -0.56793 -0.56108 -0.55214 -0.54206 -0.53522 -0.51367 -0.51148 -0.49249 -0.48434 -0.47648 -0.46106 -0.45720 -0.45336 -0.45190 -0.44481 -0.43815 -0.43582 -0.43099 -0.42718 -0.42601 -0.42125 -0.41885 -0.40654 -0.40499 -0.39829 -0.38007 -0.37664 -0.37391 -0.36734 -0.36029 -0.35797 -0.34339 -0.33938 -0.33807 -0.33060 -0.32243 -0.31963 -0.31364 -0.30489 -0.29916 -0.29370 -0.27926 -0.26538 -0.23320 -0.22038 -0.04455 -0.03018 -0.00934 -0.00568 0.00063 0.00675 0.01055 0.01767 0.01873 0.02098 0.02824 0.03121 0.03262 0.03596 0.04115 0.04370 0.04637 0.04702 0.05460 0.05847 0.05946 0.06475 0.06814 0.07107 0.07319 0.07535 0.07879 0.08471 0.08608 0.08822 0.09262 0.09671 0.09870 0.10159 0.10449 0.10661 0.11263 0.11382 0.11867 0.12464 0.12685 0.12794 0.13190 0.13873 0.14091 0.14217 0.14495 0.14737 0.14915 0.14943 0.15181 0.15619 0.15820 0.15989 0.16351 0.16708 0.16815 0.17170 0.17333 0.17557 0.17797 0.18006 0.18221 0.18429 0.18634 0.18713 0.19055 0.19276 0.19404 0.19764 0.20197 0.20294 0.20514 0.20841 0.21201 0.21507 0.21640 0.21698 0.21786 0.22291 0.22459 0.22835 0.22915 0.23187 0.23524 0.23618 0.23789 0.23876 0.24136 0.24385 0.24639 0.24888 0.25024 0.25229 0.25574 0.25850 0.26196 0.26423 0.26631 0.26842 0.27010 0.27435 0.27906 0.28077 0.28175 0.28354 0.28543 0.29020 0.29706 0.29954 0.30091 0.30316 0.30577 0.30724 0.30943 0.31329 0.31820 0.32078 0.32653 0.33084 0.33176 0.33370 0.33964 0.34382 0.34756 0.35405 0.35835 0.36075 0.36519 0.36743 0.37151 0.37558 0.38173 0.38429 0.38732 0.39264 0.39741 0.40328 0.41259 0.41485 0.41625 0.42008 0.42432 0.42883 0.43773 0.44229 0.44888 0.45155 0.45496 0.45880 0.46302 0.47511 0.47691 0.48740 0.48888 0.49716 0.50340 0.50833 0.51299 0.51616 0.52077 0.52536 0.53702 0.54041 0.54616 0.55313 0.55827 0.56216 0.56886 0.57047 0.57891 0.58156 0.58718 0.59163 0.59425 0.59760 0.60001 0.61012 0.61035 0.61892 0.62403 0.63006 0.63045 0.63977 0.64395 0.65727 0.65939 0.66419 0.66906 0.67276 0.67876 0.68020 0.68421 0.68662 0.69005 0.69022 0.69670 0.70208 0.70425 0.70884 0.71358 0.71967 0.72118 0.72551 0.72578 0.72775 0.73186 0.73821 0.74156 0.74313 0.74707 0.75472 0.75888 0.76556 0.77175 0.77581 0.77815 0.78464 0.78800 0.79184 0.80060 0.80356 0.81223 0.82023 0.82132 0.82647 0.83007 0.83439 0.84832 0.85075 0.85393 0.86126 0.87358 0.87893 0.88330 0.89064 0.89876 0.90141 0.90445 0.92172 0.92566 0.93591 0.93839 0.94624 0.96141 0.96723 0.96863 0.97360 0.99165 0.99292 0.99960 1.00665 1.01794 1.02454 1.03880 1.04864 1.05645 1.06552 1.07310 1.08896 1.09609 1.10154 1.10425 1.10711 1.12065 1.12315 1.12616 1.13007 1.13627 1.14874 1.15438 1.16585 1.18450 1.18930 1.19399 1.20220 1.21262 1.22426 1.24356 1.25817 1.27303 1.27770 1.29049 1.29363 1.29809 1.30623 1.31031 1.32167 1.33883 1.36091 1.36613 1.38330 1.39843 1.40253 1.40741 1.41702 1.41942 1.44697 1.44967 1.45666 1.46471 1.47326 1.47516 1.48079 1.48416 1.49156 1.49791 1.50154 1.50395 1.51492 1.51761 1.52286 1.53049 1.53199 1.53562 1.54080 1.55265 1.55922 1.56740 1.57951 1.58077 1.58972 1.59746 1.60308 1.60628 1.60725 1.61181 1.61627 1.62069 1.62343 1.63216 1.63890 1.64547 1.64951 1.65373 1.65928 1.66341 1.67021 1.67570 1.68278 1.69144 1.69576 1.71092 1.71549 1.72334 1.73264 1.73929 1.74172 1.74703 1.75489 1.76942 1.77309 1.78985 1.79230 1.79699 1.79989 1.80566 1.81236 1.82004 1.82459 1.83921 1.85097 1.85559 1.86023 1.87081 1.87811 1.88191 1.89405 1.89946 1.90540 1.91425 1.92345 1.92519 1.93193 1.93810 1.95706 1.96207 1.96664 1.97276 1.97906 1.98336 1.99635 2.00120 2.01275 2.02211 2.02811 2.03005 2.03472 2.04063 2.04823 2.05324 2.06085 2.06558 2.07752 2.08205 2.08894 2.10662 2.12156 2.14228 2.14373 2.16799 2.16983 2.17899 2.18229 2.19132 2.19825 2.20823 2.22292 2.23403 2.24881 2.26202 2.27332 2.28279 2.28624 2.29322 2.31949 2.32563 2.34121 2.34883 2.35613 2.37012 2.37907 2.40233 2.40748 2.41623 2.42161 2.43020 2.44017 2.45207 2.45448 2.46407 2.47918 2.48112 2.48448 2.49284 2.50230 2.50646 2.51651 2.52531 2.54208 2.55063 2.55498 2.56623 2.57007 2.57792 2.58919 2.60035 2.61599 2.62464 2.63065 2.65103 2.66179 2.66742 2.68754 2.69715 2.70544 2.71487 2.72470 2.72578 2.73476 2.74068 2.74162 2.75599 2.75954 2.76721 2.77129 2.77233 2.78348 2.78878 2.79487 2.81069 2.81867 2.82468 2.83033 2.84183 2.85614 2.85623 2.86452 2.87424 2.88327 2.89529 2.90642 2.91860 2.92890 2.93922 2.94673 2.94976 2.95578 2.96242 2.98272 2.98949 3.00599 3.00966 3.01893 3.03368 3.04468 3.05309 3.05483 3.06020 3.07203 3.08844 3.10347 3.12388 3.15595 3.16568 3.18023 3.18920 3.21443 3.24119 3.24818 3.28510 3.29110 3.29818 3.31664 3.35609 3.36665 3.40349 3.41523 3.42687 3.44404 3.46129 3.50505 3.53335 3.57482 3.61273 3.62626 3.64249 3.66111 3.67922 3.69645 3.70229 3.71799 3.74322 3.77345 3.77845 3.79294 3.79850 3.81278 3.82039 3.82334 3.84259 3.84643 3.84911 3.85970 3.89946 3.94675 3.96743 3.97311 3.98304 3.99123 4.00536 4.00665 4.05620 4.06999 4.08472 4.10746 4.13780 4.14781 4.19425 4.21308 4.24685 4.29253 4.29872 4.32922 4.36157 4.38722 4.40184 4.44009 4.59570 4.77328 4.86992 4.88584 4.92604 4.97836 5.09482 5.16247 5.32083 5.42817 5.82696 6.36973 6.41036 6.42522 6.49635 6.60380 6.68031 23.63141 23.67090 23.75346 23.84457 23.87845 23.88325 23.89199 23.90151 23.94403 23.94584 23.96906 23.98409 23.99628 24.00810 24.03651 24.08632 24.10571 24.10953 24.14564 24.21633 35.49334 35.56673 35.67555 50.06281 66.76719 66.83580 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 46 47 48 49 F F O N N N C C C 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 -0.065537 -0.073295 -0.314884 -0.020889 0.070072 -0.118152 0.490036 -0.727067 -0.156043 -0.564120 -0.476396 0.571395 -0.056957 -0.150450 0.269354 0.119530 -0.554063 -0.479233 -0.148610 -0.461141 -0.163529 0.994235 -0.857874 -0.083678 -0.231936 -0.267185 0.126441 0.158131 0.125584 0.139763 0.140824 0.143218 0.138696 0.150376 0.107249 0.152852 0.136232 0.134019 0.128917 0.135478 0.137901 0.163597 0.123722 0.239102 0.146587 0.204725 0.155380 0.184626 0.182999 -0.00000 -1.44225280e+00 -6.68055240e-01 4.99581537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6658 -1.6980 1.2698 4.2349 -112.6657 -160.3758 -158.9782 -1.2159 -0.2154 0.2150 31.3408 -16.3692 -14.9716 -1.2159 -0.2154 0.2150 -313.1344 -42.3635 2.2144 -1.8796 28.6159 5.5279 -13.6762 -11.2531 3.6564 -11.2343 -7951.4167 -2744.7422 -1190.6128 -154.3721 45.6314 105.4003 -54.0645 -1.6951 8.2191 -2117.4028 -1885.5658 -678.9043 -14.7670 -23.7586 0.0172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-VELLON APULGAR Optimization isopyrazam_syn CONF4 gas EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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Optimization isopyrazam_syn CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 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 18.9984033 18.9984033 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 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 1 1 0 2 2 2 0 0 0 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 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3911 1.376 1.2246 1.4131 1.3681 1.008 1.3437 1.3511 1.4549 1.3316 1.5589 1.5595 1.5354 1.0982 1.561 1.5189 1.0876 1.5612 1.515 1.0891 1.563 1.093 1.0913 1.0912 1.0931 1.401 1.3944 1.3854 1.5359 1.5355 1.0958 1.4082 1.4 1.0845 1.0922 1.094 1.0963 1.0928 1.0961 1.0939 1.393 1.0784 1.0845 1.4911 1.4228 1.3849 1.4867 1.0775 1.0897 1.089 1.0904 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 128.8786 114.272 116.8484 112.2096 119.7125 128.0773 105.1902 93.264 116.908 110.0693 117.3113 110.4301 108.1545 100.8006 100.5327 116.2558 106.3968 113.7521 117.0506 100.6615 100.7818 117.3182 106.476 114.1016 115.5652 102.9792 110.1055 111.7658 111.3745 112.8008 107.8091 103.0843 111.658 110.1783 112.7996 111.2326 107.8789 106.6471 132.4374 120.8681 106.5224 132.1698 121.269 111.0031 110.8199 108.3734 110.5173 107.9811 108.0285 117.7309 124.0094 118.2528 117.7767 121.3407 120.879 112.0311 110.7533 110.7729 107.5391 107.9778 107.5876 111.8374 110.8231 110.8582 107.8856 107.6299 107.6326 120.0204 119.3988 120.5805 121.8024 119.6876 118.5095 124.4944 119.5447 115.9584 135.5263 121.0301 103.4059 111.6037 116.7669 131.6124 107.5892 123.2212 129.1881 105.1699 110.8009 108.0339 111.5007 108.9404 112.1026 108.669 109.5817 109.8623 109.6324 109.6403 109.4402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 -175.8312 3.1949 3.7961 -177.1778 -5.1523 175.4252 175.2285 -4.194 0.2707 -179.4793 -0.3833 179.2014 179.3409 -1.0744 -177.0787 -57.303 62.9688 3.2153 122.991 -116.7372 -0.0549 -178.733 -57.6495 51.4841 178.8931 179.373 -71.4934 55.9156 55.4961 164.6297 -67.9613 57.6825 -51.564 -177.9201 -179.6602 71.0933 -55.2628 -55.1494 -164.3959 69.248 -61.9937 174.8 56.4277 -171.5011 65.2926 -53.0797 62.8537 -60.3527 -178.7249 36.4372 -82.422 157.7859 -68.0473 173.0935 53.3014 161.6057 42.7465 -77.0456 -34.2213 148.3457 70.4572 -106.9759 -161.1036 21.4634 -36.6661 -158.0219 82.1196 68.0592 -53.2966 -173.1551 -163.2364 75.4078 -44.4507 34.0174 -148.2932 -70.6209 107.0685 161.5332 -20.7774 0.1563 120.7346 -117.8929 118.1274 -121.2943 0.0782 -120.4864 0.0919 121.4644 0.1341 -177.8625 177.9272 -0.0694 -2.9031 178.0133 179.9623 0.8788 -178.1905 2.4999 -0.7824 179.908 62.1428 -177.7917 -58.4949 -174.4771 -54.4115 64.8853 -56.5155 63.55 -177.1531 -60.5232 59.9003 179.3542 175.9907 -63.5858 55.868 58.0582 178.4817 -62.0645 -179.8478 -0.0568 -0.8264 178.9647 0.8327 -178.9103 -179.8544 0.4027 -0.0288 179.7171 -179.8174 -0.0715 164.0474 -13.3059 -16.4997 166.147 -177.8337 0.5875 -0.1651 178.2562 178.4113 -1.1405 0.3171 -179.2346 -120.7028 122.5209 0.0747 60.9412 -55.8351 -178.2813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00018 0.00155 0.00220 0.00292 0.00324 0.00360 0.00382 0.00550 0.00668 0.00760 0.00854 0.01176 0.01282 0.01426 0.01467 0.01706 0.01752 0.01894 0.01933 0.01979 0.02104 0.02272 0.02449 0.02544 0.02751 0.02881 0.03242 0.03634 0.03687 0.03739 0.03948 0.03977 0.04306 0.04329 0.04514 0.04573 0.04616 0.04680 0.04714 0.04793 0.04844 0.04892 0.05009 0.05268 0.05812 0.05840 0.06000 0.06065 0.06829 0.07462 0.07834 0.08612 0.08774 0.08804 0.10068 0.10713 0.10917 0.11646 0.11673 0.11882 0.12242 0.12310 0.12561 0.13215 0.13752 0.13777 0.13888 0.14416 0.14495 0.15105 0.15770 0.16023 0.16619 0.17623 0.17860 0.18201 0.18277 0.19036 0.19057 0.19344 0.19475 0.19620 0.19908 0.20224 0.20424 0.21697 0.21980 0.22333 0.22734 0.23329 0.24644 0.24657 0.25727 0.26815 0.28005 0.28188 0.29344 0.30259 0.30815 0.30968 0.32128 0.32585 0.32611 0.32764 0.32809 0.32995 0.33079 0.33099 0.33410 0.33571 0.33684 0.33762 0.33915 0.33986 0.34153 0.34178 0.34254 0.34329 0.34368 0.34690 0.34857 0.35059 0.35672 0.35763 0.37166 0.37374 0.37493 0.39374 0.40300 0.42028 0.42547 0.43021 0.44679 0.46601 0.47402 0.47452 0.49455 0.53729 0.56020 0.77672 0.81265 Angle between quadratic step and forces= 80.83 degrees. 1 2 3 0.00255259 0.00001517 0.00000000 0.00001445 0.00000011 0.00000011 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 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 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 2.62888 2.60030 2.31418 2.67039 2.58535 1.90491 2.53931 2.55313 2.74943 2.51641 2.94597 2.94707 2.90140 2.07526 2.94981 2.87022 2.05528 2.95017 2.86299 2.05809 2.95360 2.06548 2.06223 2.06199 2.06570 2.64753 2.63497 2.61795 2.90249 2.90169 2.07069 2.66117 2.64562 2.04934 2.06402 2.06732 2.07169 2.06515 2.07131 2.06708 2.63244 2.03781 2.04936 2.81772 2.68874 2.61706 2.80942 2.03620 2.05919 2.05788 2.06049 2.06137 2.24936 1.99442 2.03939 1.95843 2.08938 2.23537 1.83592 1.62776 2.04043 1.92107 2.04747 1.92737 1.88765 1.75930 1.75463 2.02905 1.85697 1.98535 2.04292 1.75687 1.75898 2.04759 1.85836 1.99145 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3.978648 5.315714 3.080135 7.112777 6.432127 1.558941 0.000000 5.732413 6.029086 6.626381 4.720266 9.162487 8.597134 1.559523 2.266993 0.000000 4.068005 5.193148 6.131003 3.989100 7.840798 7.190756 2.403944 1.560972 2.446407 0.000000 5.559973 6.411736 6.957045 4.974156 9.191880 8.610802 2.402124 2.444474 1.561164 1.562975 0.000000 4.139310 4.358514 4.321337 2.403090 6.951481 6.532442 2.367039 1.518856 2.337827 2.466191 2.874487 0.000000 5.478944 5.629814 5.326244 3.700791 8.304051 7.924438 2.368844 2.342853 1.515031 2.876294 2.464582 1.401011 0.000000 5.247138 4.656445 6.614588 4.699683 8.571366 7.829530 1.535353 2.637050 2.643229 3.861029 3.862326 3.035548 3.041303 0.000000 4.098471 4.170960 2.951521 1.413107 6.000347 5.806154 3.691435 2.666336 3.674947 3.551559 4.127026 1.394364 2.431387 4.075174 0.000000 6.543761 6.561295 5.328931 4.246971 8.820174 8.627642 3.683454 3.673241 2.651906 4.120948 3.540816 2.428362 1.385361 4.074787 2.835519 0.000000 4.678147 3.754302 6.768448 4.842298 7.997458 7.102027 2.531173 3.147749 3.969154 4.478122 4.905818 3.847714 4.293426 1.535930 4.655409 5.378383 0.000000 6.722979 6.087070 7.998980 6.175734 10.082232 9.328923 2.528041 3.966335 3.184153 4.908022 4.496140 4.315170 3.896141 1.535507 5.408799 4.711678 2.523902 0.000000 5.441471 5.353504 2.915933 2.491204 6.685533 6.727239 4.643531 3.885505 4.267353 4.623808 4.851938 2.405483 2.780098 4.886194 1.408232 2.440501 5.665067 6.015506 0.000000 6.501717 6.415394 4.264805 3.746597 8.074769 8.074640 4.625041 4.255571 3.861072 4.836119 4.603875 2.765359 2.384732 4.872181 2.426223 1.400000 5.958631 5.706798 1.393029 0.000000 3.624559 3.556860 1.224610 1.368107 3.625436 3.751264 5.708817 4.436458 6.051529 5.292778 6.301249 3.716158 4.929114 5.899690 2.509089 5.249088 5.901591 7.366785 3.061837 4.449506 0.000000 3.168280 3.140140 2.350271 2.425051 2.207738 2.278776 6.468473 5.137314 7.057822 5.962230 7.190763 4.792204 6.120171 6.632646 3.795088 6.614741 6.307509 8.147354 4.533329 5.910888 1.491076 0.000000 2.369474 2.367106 3.720785 3.130129 2.125230 1.331627 6.430744 5.144627 7.281473 5.979342 7.352797 5.207211 6.598428 6.572018 4.522534 7.327063 5.958256 8.087334 5.522957 6.838256 2.697305 1.422819 0.000000 4.315318 4.289963 2.823492 3.690164 1.351059 2.236852 7.847388 6.500629 8.385155 7.245019 8.476308 6.090251 7.378818 7.990897 4.988252 7.749584 7.634393 9.495548 5.505600 6.898203 2.504028 1.384887 2.203637 0.000000 1.391143 1.376018 4.647761 3.316172 3.524672 2.401378 5.514977 4.365064 6.585880 5.255399 6.662065 4.814405 6.182241 5.646968 4.524446 7.132277 4.849850 7.123354 5.750941 6.921026 3.474757 2.654071 1.486680 3.674655 0.000000 5.662071 5.665140 5.317575 6.047787 1.454934 2.420854 9.893865 8.550479 10.610740 9.227658 10.601083 8.395783 9.741929 10.000932 7.414225 10.219096 9.369227 11.504761 8.021057 9.414082 4.985658 3.631839 3.510328 2.523248 4.804591 0.000000 5.012985 5.283593 7.410726 5.203431 9.014262 8.164633 1.098180 2.193459 2.198579 2.566813 2.566871 3.341183 3.343747 2.148026 4.667218 4.659856 2.770358 2.745814 5.688109 5.669826 6.541557 7.152354 6.938540 8.532651 5.862948 10.432969 0.000000 2.503689 3.028411 5.172510 2.887119 6.363072 5.556192 2.261263 1.087608 3.308250 2.233191 3.422123 2.234352 3.321388 2.967973 2.978290 4.585823 2.917179 4.408640 4.342788 4.970258 4.131406 4.541631 4.309254 5.910877 3.367509 7.782360 2.664930 0.000000 6.777943 6.944398 7.505264 5.707601 10.189383 9.628551 2.275345 3.314082 1.089093 3.431139 2.238743 3.309604 2.214842 2.988577 4.575327 2.937803 4.441436 2.981508 4.961672 4.294882 7.010630 8.066105 8.308174 9.388390 7.590559 11.641051 2.693765 4.313857 0.000000 4.033104 5.339815 6.911260 4.704453 8.114418 7.328431 2.819851 2.191865 3.188371 1.093005 2.209706 3.426560 3.879298 4.247673 4.484711 5.168760 4.610392 5.213111 5.647467 5.913626 5.963808 6.414731 6.201999 7.684563 5.300762 9.458904 2.554082 2.486618 4.057905 0.000000 3.969098 5.365386 5.669027 3.704132 7.387143 6.863165 3.367965 2.211532 3.216976 1.091286 2.226157 2.668021 3.238560 4.740928 3.392320 4.275649 5.314602 5.875508 4.399595 4.750252 4.885358 5.555527 5.701992 6.742317 5.204784 8.731434 3.646496 2.709904 4.210166 1.764988 0.000000 6.155873 7.112674 6.986820 5.228579 9.489347 9.038477 3.366479 3.216867 2.210259 2.226044 1.091157 3.238274 2.665914 4.743294 4.281163 3.382586 5.868303 5.344055 4.764637 4.381788 6.472947 7.468524 7.793708 8.677859 7.275415 10.872974 3.646602 4.208241 2.703735 2.965752 2.408713 0.000000 6.158313 7.059206 8.004796 5.953867 10.027602 9.356590 2.815816 3.183641 2.193050 2.208010 1.093122 3.876566 3.424977 4.247971 5.174718 4.473635 5.224282 4.617257 5.929416 5.627466 7.294093 8.094485 8.128883 9.394214 7.305770 11.425721 2.551832 4.039390 2.502658 2.357215 2.965318 1.765761 0.000000 5.361658 4.578272 5.884918 4.211049 8.213042 7.614165 2.149097 2.846728 2.830383 4.197667 4.189168 2.678418 2.671249 1.095765 3.465820 3.447818 2.144501 2.144750 4.076562 4.056278 5.317819 6.197885 6.337248 7.511430 5.626054 9.641956 3.046549 3.224019 3.198010 4.796481 4.906631 4.896463 4.784196 0.000000 7.553532 7.559486 6.336509 5.331349 9.900543 9.709324 4.223835 4.496422 2.973348 4.789292 3.886197 3.416802 2.158271 4.571771 3.919968 1.084463 6.000774 4.879583 3.422206 2.166672 6.318435 7.695838 8.405793 8.817109 8.171623 11.295166 5.098660 5.474311 2.865783 5.791187 5.014461 3.616801 4.660752 4.015650 0.000000 3.701879 2.669119 5.939004 4.018713 6.913800 6.009988 2.820117 2.849643 4.245585 4.276472 5.010334 3.523092 4.306850 2.193311 4.101770 5.400793 1.092231 3.487289 5.231329 5.770067 4.995718 5.275220 4.871380 6.591255 3.773758 8.282153 3.186858 2.313623 4.925981 4.432792 4.949063 5.916383 5.469437 2.482581 6.179791 0.000000 5.448539 4.138152 7.179744 5.476099 8.372132 7.501830 3.485899 4.159114 4.802834 5.539851 5.886295 4.649803 5.020651 2.178684 5.305508 5.942865 1.093978 2.731773 6.175772 6.443210 6.397006 6.772416 6.426983 8.034818 5.380822 9.698265 3.754834 3.916195 5.138920 5.703583 6.354365 6.818189 6.203478 2.509762 6.509221 1.763497 0.000000 4.849413 4.211669 7.608710 5.556842 8.508354 7.499108 2.774069 3.479756 4.290184 4.549654 5.001874 4.499076 4.913739 2.180671 5.435639 6.109755 1.096293 2.816652 6.535810 6.808647 6.655130 6.935458 6.418399 8.263727 5.149889 9.851272 2.562264 3.184573 4.718790 4.427337 5.469000 6.047332 5.108598 3.064670 6.680291 1.770306 1.767322 0.000000 7.330974 6.830844 8.162472 6.437165 10.616992 9.955560 2.800825 4.248737 2.874462 5.006238 4.277747 4.351690 3.592046 2.190990 5.465683 4.193003 3.487365 1.092828 5.869399 5.317032 7.645723 8.581052 8.672250 9.918403 7.814724 12.057368 3.130344 4.906628 2.349344 5.443422 5.925763 4.969782 4.406477 2.489962 4.145087 4.345668 3.735028 3.831702 0.000000 6.939266 6.474509 8.783077 6.815677 10.590991 9.738164 2.782012 4.282012 3.549147 5.009824 4.595535 4.936047 4.563908 2.180780 6.135226 5.510660 2.806493 1.096093 6.866492 6.587204 8.053999 8.729131 8.529599 10.097722 7.431836 12.003241 2.545985 4.660855 3.309054 5.097353 6.058330 5.529394 4.468032 3.065368 5.648636 3.829616 3.105767 2.656017 1.769590 0.000000 7.260767 6.308206 8.324112 6.662035 10.354031 9.610358 3.484577 4.799110 4.181336 5.887861 5.551826 5.030362 4.679409 2.179534 5.958722 5.340364 2.744436 1.093850 6.480263 6.197861 7.744110 8.485959 8.413129 9.792520 7.472278 11.745527 3.744013 5.111727 3.958473 6.198093 6.821981 6.373722 5.709715 2.501757 5.491654 3.737674 2.496474 3.140394 1.764900 1.767565 0.000000 5.804041 5.627809 2.232310 2.737814 6.286961 6.533902 5.649478 4.797573 5.343161 5.539288 5.875230 3.383252 3.858411 5.803734 2.153342 3.415566 6.444583 6.960317 1.078361 2.152177 2.790056 4.267193 5.447172 5.017493 5.941223 7.532286 6.689175 5.108457 6.034357 6.531637 5.199296 5.740963 6.960730 4.941801 4.310320 5.911306 6.875715 7.353487 6.849334 7.840864 7.340185 0.000000 7.496747 7.338907 4.691431 4.621168 8.701851 8.829461 5.639459 5.338128 4.783057 5.866788 5.528650 3.849655 3.371885 5.797731 3.399715 2.154061 6.910443 6.500474 2.135121 1.084473 5.115779 6.604203 7.644630 7.458785 7.848878 9.979174 6.679955 6.048445 5.067873 6.952309 5.732187 5.190001 6.521469 4.924243 2.493717 6.751459 7.308885 7.794383 6.015255 7.422815 6.909719 2.459391 0.000000 2.105515 2.583532 3.157767 1.008033 4.546953 4.054355 4.021847 2.626225 4.620022 3.528243 4.734276 2.497290 3.895677 4.452693 2.045508 4.718290 4.393749 5.975905 3.344983 4.471451 2.033109 2.516335 2.742288 3.874539 2.564172 5.992750 4.700549 2.149790 5.661704 4.058377 3.326253 5.140899 5.612255 4.188472 5.782714 3.497201 5.125441 4.962095 6.358921 6.480504 6.511682 3.721365 5.429025 0.000000 5.282277 5.246022 2.719833 4.189547 2.140456 3.256066 8.505798 7.166137 8.895336 7.868649 9.004815 6.566092 7.765252 8.649812 5.337017 7.958644 8.418172 10.128597 5.594771 6.960580 2.868776 2.228166 3.265516 1.077510 4.718793 2.849211 9.261264 6.691368 9.868826 8.400224 7.294492 9.097856 9.974197 8.074330 8.993889 7.410617 8.794844 9.113152 10.468923 10.796989 10.415383 4.927101 7.379873 4.574722 0.000000 2.015255 2.013502 5.655873 4.403412 3.813695 2.502837 6.213412 5.163637 7.394961 5.973148 7.415580 5.787122 7.128750 6.309381 5.592329 8.141416 5.322394 7.717981 6.835471 7.987194 4.510676 3.517444 2.148654 4.302214 1.089676 4.877014 6.412554 4.105098 8.379052 5.845659 5.972283 8.089254 7.955444 6.406932 9.163035 4.292421 5.792654 5.454396 8.494553 7.916817 8.027667 7.026123 8.925765 3.619197 5.378038 0.000000 6.398093 6.373853 5.204834 6.323752 2.077752 3.306065 10.401861 9.043636 10.999126 9.709924 11.014825 8.719565 10.013692 10.507303 7.618751 10.352903 9.987984 12.007273 8.046770 9.429259 5.123642 3.960431 4.195689 2.637595 5.598906 1.088984 11.018599 8.364822 12.013570 10.036987 9.150391 11.199267 11.896837 10.055124 11.410354 8.914808 10.303216 10.547976 12.490265 12.575189 12.241274 7.431196 9.889132 6.430413 2.522499 5.806275 0.000000 6.070384 5.760265 5.941274 6.610665 2.090237 2.702637 10.274223 9.018628 11.102163 9.811378 11.188348 8.919174 10.270461 10.243989 7.977969 10.778031 9.483543 11.712386 8.611177 9.996884 5.583559 4.203969 3.885744 3.227667 5.029154 1.090362 10.791866 8.188132 12.110455 10.005223 9.410126 11.538138 11.988152 9.897372 11.852952 8.406267 9.708525 9.954346 12.331854 12.201841 11.866188 8.139019 10.570788 6.515620 3.609601 4.950564 1.781197 0.000000 5.771321 6.118907 5.990867 6.521123 2.094088 2.744861 10.238016 8.840759 10.955343 9.366016 10.798068 8.805824 10.169876 10.472004 7.904083 10.718862 9.827692 11.990593 8.593071 9.978388 5.566835 4.188597 3.904054 3.199150 5.073263 1.090830 10.696690 8.051020 12.013352 9.506524 8.817716 11.057327 11.572744 10.197791 11.797456 8.735927 10.236735 10.216096 12.551930 12.416844 12.300169 8.163670 10.586007 6.359438 3.564104 5.021942 1.781667 1.780595 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3993,-1.7922,1.2918;-1.43,-2.05,-.8907;-2.0554,2.5563,-.7434;-.661,.9169,.0545;-5.1806,-.0355,.0187;-4.5188,-1.1949,.172;3.1952,-1.1304,.2405;1.8521,-.6619,.8785;3.956,.1586,.6787;2.29,-.4537,2.3623;3.7416,.1092,2.2242;1.7246,.7242,.2707;3.0253,1.2306,.1497;3.1743,-1.4608,-1.2587;.6205,1.4937,-.0941;3.2576,2.5072,-.3356;2.2201,-2.6281,-1.5519;4.5876,-1.7803,-1.7669;.8481,2.7861,-.6048;2.1489,3.2715,-.7184;-1.8793,1.4286,-.2999;-3.0486,.5239,-.1059;-3.2288,-.8724,.0997;-4.344,1.0111,-.1545;-2.2526,-1.9882,.2107;-6.635,-.0247,.0581;3.5828,-2.0058,.7785;1.0042,-1.333,.762;4.9984,.2506,.377;2.282,-1.4087,2.8939;1.6206,.2276,2.89;3.858,1.0945,2.6786;4.4717,-.5612,2.685;2.8096,-.5813,-1.8011;4.2638,2.9009,-.4283;1.1874,-2.3892,-1.2882;2.2378,-2.8855,-2.615;2.5148,-3.5218,-.9896;5.2684,-.936,-1.6326;5.0084,-2.6402,-1.2332;4.5718,-2.0269,-2.8325;.0084,3.3908,-.9084;2.2963,4.2684,-1.1192;-.6569,.0014,.4763;-4.6861,2.0215,-.3064;-2.7444,-2.952,.3394;-6.9814,.9894,-.1357;-7.0262,-.6977,-.7054;-6.9816,-.3492,1.0402; 0.3733521 0.1263087 0.1090679 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= 710 RedAO= T EigKep= 1.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 4.48D-07 NBFU= 706 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= 730 730 730 730 730 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.53418273487 -1215.53418273 1 1.210540756463e+03 -7.702832683679e+03 2.844511894358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15240 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.88% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.45D+02 1.02D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 8.42D+01 2.60D+00. 147 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 7.57D-01 1.14D-01. 147 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 4.21D-03 8.07D-03. 147 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 9.96D-06 2.02D-04. 129 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 1.32D-08 6.30D-06. 46 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 1.65D-11 3.69D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 2.02D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 913 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.467 1.021 254.845 4.295 -16.171 189.498 461.205 0.925 403.649 9.248 -43.112 291.823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67494.100S 2021-12-23T16:53:15.000 -24.70997 -24.70593 -19.09459 -14.42795 -14.36501 -14.35552 -10.36069 -10.29027 -10.24099 -10.23621 -10.23423 -10.21813 -10.20452 -10.17884 -10.17637 -10.17220 -10.16998 -10.16933 -10.16720 -10.16678 -10.16670 -10.16656 -10.16449 -10.16122 -10.15271 -10.15002 -1.27443 -1.21615 -1.09176 -1.04891 -0.94797 -0.89250 -0.88698 -0.83277 -0.82318 -0.78917 -0.77386 -0.75798 -0.73824 -0.71957 -0.70448 -0.69261 -0.67747 -0.66189 -0.62939 -0.61601 -0.60911 -0.59755 -0.57976 -0.57342 -0.56793 -0.56108 -0.55214 -0.54206 -0.53522 -0.51367 -0.51148 -0.49249 -0.48434 -0.47648 -0.46106 -0.45720 -0.45336 -0.45190 -0.44481 -0.43815 -0.43582 -0.43099 -0.42718 -0.42601 -0.42125 -0.41885 -0.40654 -0.40499 -0.39829 -0.38007 -0.37664 -0.37391 -0.36734 -0.36029 -0.35797 -0.34339 -0.33938 -0.33807 -0.33060 -0.32243 -0.31963 -0.31364 -0.30489 -0.29916 -0.29370 -0.27926 -0.26538 -0.23320 -0.22038 -0.04455 -0.03018 -0.00934 -0.00568 0.00063 0.00675 0.01055 0.01767 0.01873 0.02098 0.02824 0.03121 0.03262 0.03596 0.04115 0.04370 0.04637 0.04702 0.05460 0.05847 0.05946 0.06475 0.06814 0.07107 0.07319 0.07535 0.07879 0.08471 0.08608 0.08822 0.09262 0.09671 0.09870 0.10159 0.10449 0.10661 0.11263 0.11382 0.11867 0.12464 0.12685 0.12794 0.13190 0.13873 0.14091 0.14217 0.14495 0.14737 0.14915 0.14943 0.15181 0.15619 0.15820 0.15989 0.16351 0.16708 0.16815 0.17170 0.17333 0.17557 0.17797 0.18006 0.18221 0.18429 0.18634 0.18713 0.19055 0.19276 0.19404 0.19764 0.20197 0.20294 0.20514 0.20841 0.21201 0.21507 0.21640 0.21698 0.21786 0.22291 0.22459 0.22835 0.22915 0.23187 0.23524 0.23618 0.23789 0.23876 0.24136 0.24385 0.24639 0.24888 0.25024 0.25229 0.25574 0.25850 0.26196 0.26423 0.26631 0.26842 0.27010 0.27435 0.27906 0.28077 0.28175 0.28354 0.28543 0.29020 0.29706 0.29954 0.30091 0.30316 0.30577 0.30724 0.30943 0.31329 0.31820 0.32078 0.32653 0.33084 0.33176 0.33370 0.33964 0.34382 0.34756 0.35405 0.35835 0.36075 0.36519 0.36743 0.37151 0.37558 0.38173 0.38429 0.38732 0.39264 0.39741 0.40328 0.41259 0.41485 0.41625 0.42008 0.42432 0.42883 0.43773 0.44229 0.44888 0.45155 0.45496 0.45880 0.46302 0.47511 0.47691 0.48740 0.48888 0.49716 0.50340 0.50833 0.51299 0.51616 0.52077 0.52536 0.53702 0.54041 0.54616 0.55313 0.55827 0.56216 0.56886 0.57047 0.57891 0.58156 0.58718 0.59163 0.59425 0.59760 0.60001 0.61012 0.61035 0.61892 0.62403 0.63006 0.63045 0.63977 0.64395 0.65727 0.65939 0.66419 0.66906 0.67276 0.67876 0.68020 0.68421 0.68662 0.69005 0.69022 0.69670 0.70208 0.70425 0.70884 0.71358 0.71967 0.72118 0.72551 0.72578 0.72775 0.73186 0.73821 0.74156 0.74313 0.74707 0.75472 0.75888 0.76556 0.77175 0.77581 0.77815 0.78464 0.78800 0.79184 0.80060 0.80356 0.81223 0.82023 0.82132 0.82647 0.83007 0.83439 0.84832 0.85075 0.85393 0.86126 0.87358 0.87893 0.88330 0.89064 0.89876 0.90141 0.90445 0.92172 0.92566 0.93591 0.93839 0.94624 0.96141 0.96723 0.96863 0.97360 0.99165 0.99292 0.99960 1.00665 1.01794 1.02454 1.03880 1.04864 1.05645 1.06552 1.07310 1.08896 1.09609 1.10154 1.10425 1.10711 1.12065 1.12315 1.12616 1.13007 1.13627 1.14874 1.15438 1.16585 1.18450 1.18930 1.19399 1.20220 1.21262 1.22426 1.24356 1.25817 1.27303 1.27770 1.29049 1.29363 1.29809 1.30623 1.31031 1.32167 1.33883 1.36091 1.36613 1.38330 1.39843 1.40253 1.40741 1.41702 1.41942 1.44697 1.44967 1.45666 1.46471 1.47326 1.47516 1.48079 1.48416 1.49156 1.49791 1.50154 1.50395 1.51492 1.51761 1.52286 1.53049 1.53199 1.53562 1.54080 1.55265 1.55922 1.56740 1.57951 1.58077 1.58972 1.59746 1.60308 1.60628 1.60725 1.61181 1.61627 1.62069 1.62343 1.63216 1.63890 1.64547 1.64951 1.65373 1.65928 1.66341 1.67021 1.67570 1.68278 1.69144 1.69576 1.71092 1.71549 1.72334 1.73264 1.73929 1.74172 1.74703 1.75489 1.76942 1.77309 1.78985 1.79230 1.79699 1.79989 1.80566 1.81236 1.82004 1.82459 1.83921 1.85097 1.85559 1.86023 1.87081 1.87811 1.88191 1.89405 1.89946 1.90540 1.91425 1.92345 1.92519 1.93193 1.93810 1.95706 1.96207 1.96664 1.97276 1.97906 1.98336 1.99635 2.00120 2.01275 2.02211 2.02811 2.03005 2.03472 2.04063 2.04823 2.05324 2.06085 2.06558 2.07752 2.08205 2.08894 2.10662 2.12156 2.14228 2.14373 2.16799 2.16983 2.17899 2.18229 2.19132 2.19825 2.20823 2.22292 2.23403 2.24881 2.26202 2.27332 2.28279 2.28624 2.29322 2.31949 2.32563 2.34121 2.34883 2.35613 2.37012 2.37907 2.40233 2.40748 2.41623 2.42161 2.43020 2.44017 2.45207 2.45448 2.46407 2.47918 2.48112 2.48448 2.49284 2.50230 2.50646 2.51651 2.52531 2.54208 2.55063 2.55498 2.56623 2.57007 2.57792 2.58919 2.60035 2.61599 2.62464 2.63065 2.65103 2.66179 2.66742 2.68754 2.69715 2.70544 2.71487 2.72470 2.72578 2.73476 2.74068 2.74162 2.75599 2.75954 2.76721 2.77129 2.77233 2.78348 2.78878 2.79487 2.81069 2.81867 2.82468 2.83033 2.84183 2.85614 2.85623 2.86452 2.87424 2.88327 2.89529 2.90642 2.91860 2.92890 2.93922 2.94673 2.94976 2.95578 2.96242 2.98272 2.98949 3.00599 3.00966 3.01893 3.03368 3.04468 3.05309 3.05483 3.06020 3.07203 3.08844 3.10347 3.12388 3.15595 3.16568 3.18023 3.18920 3.21443 3.24119 3.24818 3.28510 3.29110 3.29818 3.31664 3.35609 3.36665 3.40349 3.41523 3.42687 3.44404 3.46129 3.50505 3.53335 3.57482 3.61273 3.62626 3.64249 3.66111 3.67922 3.69645 3.70229 3.71799 3.74322 3.77345 3.77845 3.79294 3.79850 3.81278 3.82039 3.82334 3.84259 3.84643 3.84911 3.85970 3.89946 3.94675 3.96743 3.97311 3.98304 3.99123 4.00536 4.00665 4.05620 4.06999 4.08472 4.10746 4.13780 4.14781 4.19425 4.21308 4.24685 4.29253 4.29872 4.32922 4.36157 4.38722 4.40184 4.44009 4.59570 4.77328 4.86992 4.88584 4.92604 4.97836 5.09482 5.16247 5.32083 5.42817 5.82696 6.36973 6.41036 6.42522 6.49635 6.60380 6.68031 23.63141 23.67090 23.75346 23.84457 23.87845 23.88325 23.89199 23.90151 23.94403 23.94584 23.96906 23.98409 23.99628 24.00810 24.03651 24.08632 24.10571 24.10953 24.14564 24.21633 35.49334 35.56673 35.67555 50.06281 66.76719 66.83580 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 46 47 48 49 F F O N N N C C C 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 -0.065537 -0.073295 -0.314884 -0.020889 0.070072 -0.118152 0.490036 -0.727067 -0.156043 -0.564120 -0.476396 0.571395 -0.056957 -0.150450 0.269354 0.119530 -0.554063 -0.479233 -0.148610 -0.461141 -0.163528 0.994235 -0.857874 -0.083678 -0.231936 -0.267185 0.126441 0.158131 0.125584 0.139763 0.140824 0.143218 0.138696 0.150376 0.107249 0.152852 0.136232 0.134019 0.128917 0.135478 0.137901 0.163597 0.123722 0.239102 0.146587 0.204725 0.155380 0.184626 0.182999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 F F O N N N C C C C C C C C C C C C C C C C C C C C -0.065537 -0.073295 -0.314884 0.218213 0.070072 -0.118152 0.616477 -0.568936 -0.030459 -0.283533 -0.194482 0.571395 -0.056957 -0.000075 0.269354 0.226779 -0.130961 -0.076938 0.014987 -0.337419 -0.163528 0.994235 -0.857874 0.062909 -0.027211 0.255819 -0.00000 -1.44225261e+00 -6.68056315e-01 4.99582378e-01 3.43467280e+02 1.02054912e+00 2.54845027e+02 4.29493816e+00 -1.61709659e+01 1.89498392e+02 -4.8625 -3.3279 0.0001 0.0006 0.0009 0.9481 11.5602 26.8162 41.0696 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5450 26.8150 41.0693 48.9588 50.6169 54.0280 75.7776 79.0634 95.5780 126.0550 132.7290 171.1870 180.8199 188.3995 203.4507 212.8465 234.0327 237.5850 247.1679 261.9424 272.1581 284.3744 328.0150 360.5370 392.6768 415.1807 424.5290 435.4261 446.1563 465.1061 510.3949 513.5595 539.5223 553.9651 570.0167 590.7819 594.3746 626.0204 631.9415 670.7991 711.4165 719.9404 745.7142 765.3257 776.9121 804.4334 814.9071 816.8767 838.8106 860.3974 863.5086 873.9190 883.5464 889.6697 902.5816 916.3949 923.1269 940.5753 947.4624 972.9597 984.4316 987.4035 990.8631 1000.6941 1011.6442 1032.3026 1063.5031 1069.7205 1082.8277 1089.3280 1127.3720 1136.8346 1144.3750 1146.6491 1153.5827 1167.7512 1171.4630 1189.2993 1192.1040 1204.7841 1216.8430 1227.0863 1243.3526 1250.5554 1266.3745 1291.4934 1304.5446 1314.3141 1316.1655 1322.6040 1335.5268 1339.9329 1347.5748 1355.8488 1357.4003 1379.6281 1406.2836 1414.8628 1418.9568 1427.5505 1448.7861 1456.6627 1475.9046 1478.8942 1489.9594 1491.5979 1498.5260 1502.4214 1505.2564 1507.3253 1513.6534 1519.1928 1524.3164 1568.5287 1582.1369 1631.3223 1657.2086 1715.3606 2999.1850 3008.8320 3011.7944 3025.9778 3038.0484 3049.7850 3052.7549 3067.9054 3076.5273 3080.5625 3087.4359 3097.1366 3099.4678 3106.9644 3123.6485 3125.3323 3128.6971 3147.7946 3160.0199 3177.3970 3244.0365 3268.2456 3629.5788 6.3588 4.5306 4.2923 1.9435 1.4103 6.7284 7.3309 4.3943 4.8279 5.7902 6.0699 5.0525 3.8191 2.8344 2.8192 5.0948 3.0238 1.2553 1.2830 2.9904 4.0988 3.1763 2.5642 7.9580 3.9437 4.6189 3.6445 3.4009 4.4424 3.5221 4.8890 3.4739 4.0099 3.9455 3.0703 2.6662 2.5360 4.3251 5.0861 4.6496 5.0915 8.8975 5.1793 4.3550 1.6217 3.0151 4.2746 1.6941 3.8507 3.0093 1.7634 1.9233 2.5193 6.5601 2.8818 1.4853 2.2103 1.4094 2.1862 1.5852 2.8815 7.9931 1.3615 2.3081 1.8071 6.5794 2.8892 2.1499 2.0431 2.2054 1.9528 1.2729 1.9162 1.3333 1.6489 1.8063 1.7394 1.7573 2.3306 1.3335 1.7572 1.4864 1.1982 2.9113 1.7825 1.9257 1.4913 1.3894 2.2407 3.0018 1.6703 1.6132 1.1828 1.9482 1.3421 3.4485 1.2405 1.3764 3.4625 1.2290 2.0753 2.2234 1.9149 1.0421 1.0499 1.0815 1.0481 3.3507 3.3537 1.0625 1.1160 1.0460 1.3732 4.0998 2.6706 6.2400 4.4278 7.0405 1.0820 1.0392 1.0467 1.0760 1.0623 1.0616 1.0321 1.0989 1.0981 1.1042 1.1002 1.0994 1.1052 1.0886 1.1061 1.0900 1.0879 1.1050 1.0873 1.0946 1.0922 1.0993 1.0770 0.0005 0.0019 0.0043 0.0027 0.0021 0.0116 0.0248 0.0162 0.0260 0.0542 0.0630 0.0872 0.0736 0.0593 0.0688 0.1360 0.0976 0.0417 0.0462 0.1209 0.1789 0.1513 0.1626 0.6095 0.3583 0.4691 0.3870 0.3799 0.5210 0.4489 0.7504 0.5398 0.6877 0.7134 0.5878 0.5483 0.5279 0.9987 1.1967 1.2327 1.5183 2.7171 1.6970 1.5029 0.5767 1.1495 1.6725 0.6661 1.5963 1.3125 0.7747 0.8654 1.1587 3.0593 1.3832 0.7349 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isopyrazam_syn CONF4 gas Redundant internal coordinates found in file. 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0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3993,-1.7922,1.2918;-1.43,-2.05,-.8907;-2.0554,2.5563,-.7434;-.661,.9169,.0545;-5.1806,-.0355,.0187;-4.5188,-1.1949,.172;3.1952,-1.1304,.2405;1.8521,-.6619,.8785;3.956,.1586,.6787;2.29,-.4537,2.3623;3.7416,.1092,2.2242;1.7246,.7242,.2707;3.0253,1.2306,.1497;3.1743,-1.4608,-1.2587;.6205,1.4937,-.0941;3.2576,2.5072,-.3356;2.2201,-2.6281,-1.5519;4.5876,-1.7803,-1.7669;.8481,2.7861,-.6048;2.1489,3.2715,-.7184;-1.8793,1.4286,-.2999;-3.0486,.5239,-.1059;-3.2288,-.8724,.0997;-4.344,1.0111,-.1545;-2.2526,-1.9882,.2107;-6.635,-.0247,.0581;3.5828,-2.0058,.7785;1.0042,-1.333,.762;4.9984,.2506,.377;2.282,-1.4087,2.8939;1.6206,.2276,2.89;3.858,1.0945,2.6786;4.4717,-.5612,2.685;2.8096,-.5813,-1.8011;4.2638,2.9009,-.4283;1.1874,-2.3892,-1.2882;2.2378,-2.8855,-2.615;2.5148,-3.5218,-.9896;5.2684,-.936,-1.6326;5.0084,-2.6402,-1.2332;4.5718,-2.0269,-2.8325;.0084,3.3908,-.9084;2.2963,4.2684,-1.1192;-.6569,.0014,.4763;-4.6861,2.0215,-.3064;-2.7444,-2.952,.3394;-6.9814,.9894,-.1357;-7.0262,-.6977,-.7054;-6.9816,-.3492,1.0402; 0.3733521 0.1263087 0.1090679 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= 710 RedAO= T EigKep= 1.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 4.48D-07 NBFU= 706 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= 730 730 730 730 730 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.53418273500 -1215.53418273489 0.000000000105 -1215.53418273 2 1.210540756555e+03 -7.702832684708e+03 2.844511895294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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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1.09609 1.10154 1.10425 1.10711 1.12065 1.12315 1.12616 1.13007 1.13627 1.14874 1.15438 1.16585 1.18450 1.18930 1.19399 1.20220 1.21262 1.22426 1.24356 1.25817 1.27303 1.27770 1.29049 1.29363 1.29809 1.30623 1.31031 1.32167 1.33883 1.36091 1.36613 1.38330 1.39843 1.40253 1.40741 1.41702 1.41942 1.44697 1.44967 1.45666 1.46471 1.47326 1.47516 1.48079 1.48416 1.49156 1.49791 1.50154 1.50395 1.51492 1.51761 1.52286 1.53049 1.53199 1.53562 1.54080 1.55265 1.55922 1.56740 1.57951 1.58077 1.58972 1.59746 1.60308 1.60628 1.60725 1.61181 1.61627 1.62069 1.62343 1.63216 1.63890 1.64547 1.64951 1.65373 1.65928 1.66341 1.67021 1.67570 1.68278 1.69144 1.69576 1.71092 1.71549 1.72334 1.73264 1.73929 1.74172 1.74703 1.75489 1.76942 1.77309 1.78985 1.79230 1.79699 1.79989 1.80566 1.81236 1.82004 1.82459 1.83921 1.85097 1.85559 1.86023 1.87081 1.87811 1.88191 1.89405 1.89946 1.90540 1.91425 1.92345 1.92519 1.93193 1.93810 1.95706 1.96207 1.96664 1.97276 1.97906 1.98336 1.99635 2.00120 2.01275 2.02211 2.02811 2.03005 2.03472 2.04063 2.04823 2.05324 2.06085 2.06558 2.07752 2.08205 2.08894 2.10662 2.12156 2.14228 2.14373 2.16799 2.16983 2.17899 2.18229 2.19132 2.19825 2.20823 2.22292 2.23403 2.24881 2.26202 2.27332 2.28279 2.28624 2.29322 2.31949 2.32563 2.34121 2.34883 2.35613 2.37012 2.37907 2.40233 2.40748 2.41623 2.42161 2.43020 2.44017 2.45207 2.45448 2.46407 2.47918 2.48112 2.48448 2.49284 2.50230 2.50646 2.51651 2.52531 2.54208 2.55063 2.55498 2.56623 2.57007 2.57792 2.58919 2.60035 2.61599 2.62464 2.63065 2.65103 2.66179 2.66742 2.68754 2.69715 2.70544 2.71487 2.72470 2.72578 2.73476 2.74068 2.74162 2.75599 2.75954 2.76721 2.77129 2.77233 2.78348 2.78878 2.79487 2.81069 2.81867 2.82468 2.83033 2.84183 2.85614 2.85623 2.86452 2.87424 2.88327 2.89529 2.90642 2.91860 2.92890 2.93922 2.94673 2.94976 2.95578 2.96242 2.98272 2.98949 3.00599 3.00966 3.01893 3.03368 3.04468 3.05309 3.05483 3.06020 3.07203 3.08844 3.10347 3.12388 3.15595 3.16568 3.18023 3.18920 3.21443 3.24119 3.24818 3.28510 3.29110 3.29818 3.31664 3.35609 3.36665 3.40349 3.41523 3.42687 3.44404 3.46129 3.50505 3.53335 3.57482 3.61273 3.62626 3.64249 3.66111 3.67922 3.69645 3.70229 3.71799 3.74322 3.77345 3.77845 3.79294 3.79850 3.81278 3.82039 3.82334 3.84259 3.84643 3.84911 3.85970 3.89946 3.94675 3.96743 3.97311 3.98304 3.99123 4.00536 4.00665 4.05620 4.06999 4.08472 4.10746 4.13780 4.14781 4.19425 4.21308 4.24685 4.29253 4.29872 4.32922 4.36157 4.38722 4.40184 4.44009 4.59570 4.77328 4.86992 4.88584 4.92604 4.97836 5.09482 5.16247 5.32083 5.42817 5.82696 6.36973 6.41036 6.42522 6.49635 6.60380 6.68031 23.63141 23.67090 23.75346 23.84457 23.87845 23.88325 23.89199 23.90151 23.94403 23.94584 23.96906 23.98409 23.99628 24.00810 24.03651 24.08632 24.10571 24.10953 24.14564 24.21633 35.49334 35.56673 35.67555 50.06281 66.76719 66.83580 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 46 47 48 49 F F O N N N C C C 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 -0.065537 -0.073295 -0.314884 -0.020889 0.070072 -0.118152 0.490036 -0.727067 -0.156043 -0.564120 -0.476396 0.571395 -0.056957 -0.150450 0.269354 0.119530 -0.554063 -0.479233 -0.148610 -0.461141 -0.163529 0.994235 -0.857873 -0.083678 -0.231936 -0.267185 0.126441 0.158131 0.125584 0.139763 0.140824 0.143218 0.138696 0.150376 0.107249 0.152852 0.136232 0.134019 0.128917 0.135478 0.137901 0.163597 0.123722 0.239102 0.146587 0.204725 0.155380 0.184626 0.182999 -0.00000 -3.6658 -1.6980 1.2698 4.2349 -112.6657 -160.3758 -158.9782 -1.2159 -0.2154 0.2150 31.3408 -16.3692 -14.9716 -1.2159 -0.2154 0.2150 -313.1344 -42.3635 2.2144 -1.8796 28.6159 5.5280 -13.6762 -11.2531 3.6564 -11.2343 -7951.4166 -2744.7422 -1190.6128 -154.3720 45.6314 105.4003 -54.0645 -1.6951 8.2191 -2117.4028 -1885.5658 -678.9043 -14.7670 -23.7586 0.0172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2021-12-23T00:00:00.000 0 Wavefunction isopyrazam_syn CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5341827 RMSD=3.437e-09 Dipole=1.451909,0.688483,0.440369 Quadrupole=23.2846406,-12.1693481,-11.1152925,-1.1943214,-0.0660008,-0.0789654 PG=C01 [X(C20H23F2N3O1)] 0 1.3516324025 1.8704942847 1.1348971532 0 1.3649710631 1.9773324835 -1.0603140627 0 1.9550634586 -2.6131645904 -0.6016586801 0 0.5808240336 -0.9109052407 0.0931817298 0 5.1074229787 -0.0018475779 -0.0457513706 0 4.4562128887 1.1709262176 0.0328797194 0 -3.2571434827 1.17714299 0.1700814264 0 -1.9122179985 0.7421727561 0.8275565424 0 -4.0242149716 -0.072081684 0.7022006309 0 -2.3385068767 0.6402709908 2.325730811 0 -3.7956196814 0.0815484254 2.2388770614 0 -1.801125893 -0.6834340179 0.3154756919 0 -3.1067947738 -1.1858743507 0.2405464174 0 -3.2469904127 1.4035135594 -1.3484584278 0 -0.7064413038 -1.4855774684 -0.0046553458 0 -3.3536081641 -2.4907704155 -0.1538574272 0 -2.2861959274 2.539710354 -1.7292623573 0 -4.6621869978 1.6993815613 -1.8656269842 0 -0.9488754845 -2.8080990254 -0.4233186232 0 -2.2544269065 -3.2890366372 -0.4923396926 0 1.7918489822 -1.4560912385 -0.2353099785 0 2.9699565036 -0.5502240888 -0.1137624424 0 3.1631206947 0.8553203448 -0.0063033685 0 4.2609882028 -1.0507095869 -0.1395389762 0 2.1967905985 1.9843247369 0.0357935505 0 6.5619457499 -0.0223233229 -0.0178950022 0 -3.6329540769 2.0907665142 0.649723777 0 -1.0600833963 1.396420755 0.658093986 0 -5.0699941506 -0.1756845835 0.4163038589 0 -2.318188385 1.6294417014 2.790262141 0 -1.6698025467 -0.0088882328 2.8934745719 0 -3.9157837111 -0.8690610047 2.7609164521 0 -4.5162727645 0.7882973038 2.6584970949 0 -2.8941482664 0.4857633981 -1.832128678 0 -4.3636944547 -2.8813324 -0.2108491712 0 -1.2531476103 2.3107711001 -1.4583990756 0 -2.3113184004 2.7236445724 -2.8073739879 0 -2.5688155319 3.4725106726 -1.2273983399 0 -5.3484488672 0.8722106407 -1.6678731992 0 -5.0713770846 2.5975720402 -1.3889339184 0 -4.6539622241 1.872024789 -2.9457357206 0 -0.1167715872 -3.4393736689 -0.6915695025 0 -2.4132633029 -4.3097875407 -0.8223699852 0 0.5878131076 0.031443517 0.4510357872 0 4.5936996588 -2.0720406578 -0.224467366 0 2.6973418503 2.9504924273 0.0937817827 0 6.8985792818 -1.0502264222 -0.1443057879 0 6.9516860055 0.5931958597 -0.8291457573 0 6.9198582067 0.365939073 0.9366005315 Gaussian 16 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3516,1.8705,1.1349;1.365,1.9773,-1.0603;1.9551,-2.6132,-.6017;.5808,-.9109,.0932;5.1074,-.0018,-.0458;4.4562,1.1709,.0329;-3.2571,1.1771,.1701;-1.9122,.7422,.8276;-4.0242,-.0721,.7022;-2.3385,.6403,2.3257;-3.7956,.0815,2.2389;-1.8011,-.6834,.3155;-3.1068,-1.1859,.2405;-3.247,1.4035,-1.3485;-.7064,-1.4856,-.0047;-3.3536,-2.4908,-.1539;-2.2862,2.5397,-1.7293;-4.6622,1.6994,-1.8656;-.9489,-2.8081,-.4233;-2.2544,-3.289,-.4923;1.7918,-1.4561,-.2353;2.97,-.5502,-.1138;3.1631,.8553,-.0063;4.261,-1.0507,-.1395;2.1968,1.9843,.0358;6.5619,-.0223,-.0179;-3.633,2.0908,.6497;-1.0601,1.3964,.6581;-5.07,-.1757,.4163;-2.3182,1.6294,2.7903;-1.6698,-.0089,2.8935;-3.9158,-.8691,2.7609;-4.5163,.7883,2.6585;-2.8941,.4858,-1.8321;-4.3637,-2.8813,-.2108;-1.2531,2.3108,-1.4584;-2.3113,2.7236,-2.8074;-2.5688,3.4725,-1.2274;-5.3484,.8722,-1.6679;-5.0714,2.5976,-1.3889;-4.654,1.872,-2.9457;-.1168,-3.4394,-.6916;-2.4133,-4.3098,-.8224;.5878,.0314,.451;4.5937,-2.072,-.2245;2.6973,2.9505,.0938;6.8986,-1.0502,-.1443;6.9517,.5932,-.8291;6.9199,.3659,.9366; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isopyrazam_syn CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 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 18.9984033 18.9984033 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 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 1 1 0 2 2 2 0 0 0 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 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2432.3006965327 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548464091 0.000000 2.197850 0.000000 4.845921 4.650939 0.000000 3.068469 3.207391 2.295435 0.000000 4.359536 4.353440 4.131027 4.619068 0.000000 3.367827 3.376557 4.580145 4.399579 1.343747 0.000000 4.759456 4.849548 6.490695 4.369880 8.450004 7.714579 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0.3733521 0.1263087 0.1090679 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= 710 RedAO= T EigKep= 1.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 4.48D-07 NBFU= 706 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= 730 730 730 730 730 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.53418273500 -1215.53418273494 0.000000000058 -1215.53418273 2 1.210540756555e+03 -7.702832684708e+03 2.844511895294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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. 1 Singlet-A 4.3178 287.15 0.3726 0.000 95 96 0.69653 -1215.37550574 2 Singlet-A 4.4988 275.59 0.0134 0.000 94 96 0.65266 95 99 -0.24587 3 Singlet-A 4.6512 266.56 0.0184 0.000 93 96 -0.12747 95 97 0.69037 4 Singlet-A 4.6833 264.74 0.0012 0.000 92 96 0.16777 93 96 0.66284 95 97 0.12878 5 Singlet-A 5.0896 243.60 0.0054 0.000 94 97 0.64677 94 101 -0.10669 95 99 -0.21697 6 Singlet-A 5.1677 239.92 0.0367 0.000 94 96 0.23557 94 97 0.28441 94 100 0.15441 94 101 0.23691 95 99 0.49936 7 Singlet-A 5.3372 232.30 0.0043 0.000 95 98 0.66561 95 100 0.19483 8 Singlet-A 5.4636 226.93 0.0088 0.000 94 99 -0.21299 95 98 -0.20889 95 99 0.15216 95 100 0.60563 9 Singlet-A 5.5740 222.43 0.0116 0.000 94 99 -0.35302 95 99 0.10160 95 100 -0.15600 95 101 0.51987 95 102 -0.18253 95 103 0.12402 10 Singlet-A 5.5919 221.72 0.0027 0.000 93 97 0.68505 PT28953.500S 2021-12-23T17:55:08.000 -24.70997 -24.70593 -19.09459 -14.42795 -14.36501 -14.35552 -10.36069 -10.29027 -10.24099 -10.23621 -10.23423 -10.21813 -10.20452 -10.17884 -10.17637 -10.17220 -10.16998 -10.16933 -10.16720 -10.16678 -10.16670 -10.16656 -10.16449 -10.16122 -10.15271 -10.15002 -1.27443 -1.21615 -1.09176 -1.04891 -0.94797 -0.89250 -0.88698 -0.83277 -0.82318 -0.78917 -0.77386 -0.75798 -0.73824 -0.71957 -0.70448 -0.69261 -0.67747 -0.66189 -0.62939 -0.61601 -0.60911 -0.59755 -0.57976 -0.57342 -0.56793 -0.56108 -0.55214 -0.54206 -0.53522 -0.51367 -0.51148 -0.49249 -0.48434 -0.47648 -0.46106 -0.45720 -0.45336 -0.45190 -0.44481 -0.43815 -0.43582 -0.43099 -0.42718 -0.42601 -0.42125 -0.41885 -0.40654 -0.40499 -0.39829 -0.38007 -0.37664 -0.37391 -0.36734 -0.36029 -0.35797 -0.34339 -0.33938 -0.33807 -0.33060 -0.32243 -0.31963 -0.31364 -0.30489 -0.29916 -0.29370 -0.27926 -0.26538 -0.23320 -0.22038 -0.04455 -0.03018 -0.00934 -0.00568 0.00063 0.00675 0.01055 0.01767 0.01873 0.02098 0.02824 0.03121 0.03262 0.03596 0.04115 0.04370 0.04637 0.04702 0.05460 0.05847 0.05946 0.06475 0.06814 0.07107 0.07319 0.07535 0.07879 0.08471 0.08608 0.08822 0.09262 0.09671 0.09870 0.10159 0.10449 0.10661 0.11263 0.11382 0.11867 0.12464 0.12685 0.12794 0.13190 0.13873 0.14091 0.14217 0.14495 0.14737 0.14915 0.14943 0.15181 0.15619 0.15820 0.15989 0.16351 0.16708 0.16815 0.17170 0.17333 0.17557 0.17797 0.18006 0.18221 0.18429 0.18634 0.18713 0.19055 0.19276 0.19404 0.19764 0.20197 0.20294 0.20514 0.20841 0.21201 0.21507 0.21640 0.21698 0.21786 0.22291 0.22459 0.22835 0.22915 0.23187 0.23524 0.23618 0.23789 0.23876 0.24136 0.24385 0.24639 0.24888 0.25024 0.25229 0.25574 0.25850 0.26196 0.26423 0.26631 0.26842 0.27010 0.27435 0.27906 0.28077 0.28175 0.28354 0.28543 0.29020 0.29706 0.29954 0.30091 0.30316 0.30577 0.30724 0.30943 0.31329 0.31820 0.32078 0.32653 0.33084 0.33176 0.33370 0.33964 0.34382 0.34756 0.35405 0.35835 0.36075 0.36519 0.36743 0.37151 0.37558 0.38173 0.38429 0.38732 0.39264 0.39741 0.40328 0.41259 0.41485 0.41625 0.42008 0.42432 0.42883 0.43773 0.44229 0.44888 0.45155 0.45496 0.45880 0.46302 0.47511 0.47691 0.48740 0.48888 0.49716 0.50340 0.50833 0.51299 0.51616 0.52077 0.52536 0.53702 0.54041 0.54616 0.55313 0.55827 0.56216 0.56886 0.57047 0.57891 0.58156 0.58718 0.59163 0.59425 0.59760 0.60001 0.61012 0.61035 0.61892 0.62403 0.63006 0.63045 0.63977 0.64395 0.65727 0.65939 0.66419 0.66906 0.67276 0.67876 0.68020 0.68421 0.68662 0.69005 0.69022 0.69670 0.70208 0.70425 0.70884 0.71358 0.71967 0.72118 0.72551 0.72578 0.72775 0.73186 0.73821 0.74156 0.74313 0.74707 0.75472 0.75888 0.76556 0.77175 0.77581 0.77815 0.78464 0.78800 0.79184 0.80060 0.80356 0.81223 0.82023 0.82132 0.82647 0.83007 0.83439 0.84832 0.85075 0.85393 0.86126 0.87358 0.87893 0.88330 0.89064 0.89876 0.90141 0.90445 0.92172 0.92566 0.93591 0.93839 0.94624 0.96141 0.96723 0.96863 0.97360 0.99165 0.99292 0.99960 1.00665 1.01794 1.02454 1.03880 1.04864 1.05645 1.06552 1.07310 1.08896 1.09609 1.10154 1.10425 1.10711 1.12065 1.12315 1.12616 1.13007 1.13627 1.14874 1.15438 1.16585 1.18450 1.18930 1.19399 1.20220 1.21262 1.22426 1.24356 1.25817 1.27303 1.27770 1.29049 1.29363 1.29809 1.30623 1.31031 1.32167 1.33883 1.36091 1.36613 1.38330 1.39843 1.40253 1.40741 1.41702 1.41942 1.44697 1.44967 1.45666 1.46471 1.47326 1.47516 1.48079 1.48416 1.49156 1.49791 1.50154 1.50395 1.51492 1.51761 1.52286 1.53049 1.53199 1.53562 1.54080 1.55265 1.55922 1.56740 1.57951 1.58077 1.58972 1.59746 1.60308 1.60628 1.60725 1.61181 1.61627 1.62069 1.62343 1.63216 1.63890 1.64547 1.64951 1.65373 1.65928 1.66341 1.67021 1.67570 1.68278 1.69144 1.69576 1.71092 1.71549 1.72334 1.73264 1.73929 1.74172 1.74703 1.75489 1.76942 1.77309 1.78985 1.79230 1.79699 1.79989 1.80566 1.81236 1.82004 1.82459 1.83921 1.85097 1.85559 1.86023 1.87081 1.87811 1.88191 1.89405 1.89946 1.90540 1.91425 1.92345 1.92519 1.93193 1.93810 1.95706 1.96207 1.96664 1.97276 1.97906 1.98336 1.99635 2.00120 2.01275 2.02211 2.02811 2.03005 2.03472 2.04063 2.04823 2.05324 2.06085 2.06558 2.07752 2.08205 2.08894 2.10662 2.12156 2.14228 2.14373 2.16799 2.16983 2.17899 2.18229 2.19132 2.19825 2.20823 2.22292 2.23403 2.24881 2.26202 2.27332 2.28279 2.28624 2.29322 2.31949 2.32563 2.34121 2.34883 2.35613 2.37012 2.37907 2.40233 2.40748 2.41623 2.42161 2.43020 2.44017 2.45207 2.45448 2.46407 2.47918 2.48112 2.48448 2.49284 2.50230 2.50646 2.51651 2.52531 2.54208 2.55063 2.55498 2.56623 2.57007 2.57792 2.58919 2.60035 2.61599 2.62464 2.63065 2.65103 2.66179 2.66742 2.68754 2.69715 2.70544 2.71487 2.72470 2.72578 2.73476 2.74068 2.74162 2.75599 2.75954 2.76721 2.77129 2.77233 2.78348 2.78878 2.79487 2.81069 2.81867 2.82468 2.83033 2.84183 2.85614 2.85623 2.86452 2.87424 2.88327 2.89529 2.90642 2.91860 2.92890 2.93922 2.94673 2.94976 2.95578 2.96242 2.98272 2.98949 3.00599 3.00966 3.01893 3.03368 3.04468 3.05309 3.05483 3.06020 3.07203 3.08844 3.10347 3.12388 3.15595 3.16568 3.18023 3.18920 3.21443 3.24119 3.24818 3.28510 3.29110 3.29818 3.31664 3.35609 3.36665 3.40349 3.41523 3.42687 3.44404 3.46129 3.50505 3.53335 3.57482 3.61273 3.62626 3.64249 3.66111 3.67922 3.69645 3.70229 3.71799 3.74322 3.77345 3.77845 3.79294 3.79850 3.81278 3.82039 3.82334 3.84259 3.84643 3.84911 3.85970 3.89946 3.94675 3.96743 3.97311 3.98304 3.99123 4.00536 4.00665 4.05620 4.06999 4.08472 4.10746 4.13780 4.14781 4.19425 4.21308 4.24685 4.29253 4.29872 4.32922 4.36157 4.38722 4.40184 4.44009 4.59570 4.77328 4.86992 4.88584 4.92604 4.97836 5.09482 5.16247 5.32083 5.42817 5.82696 6.36973 6.41036 6.42522 6.49635 6.60380 6.68031 23.63141 23.67090 23.75346 23.84457 23.87845 23.88325 23.89199 23.90151 23.94403 23.94584 23.96906 23.98409 23.99628 24.00810 24.03651 24.08632 24.10571 24.10953 24.14564 24.21633 35.49334 35.56673 35.67555 50.06281 66.76719 66.83580 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 46 47 48 49 F F O N N N C C C 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 -0.065537 -0.073295 -0.314884 -0.020889 0.070072 -0.118152 0.490036 -0.727067 -0.156043 -0.564120 -0.476396 0.571395 -0.056957 -0.150450 0.269354 0.119530 -0.554063 -0.479233 -0.148610 -0.461141 -0.163529 0.994235 -0.857874 -0.083678 -0.231936 -0.267185 0.126441 0.158131 0.125584 0.139763 0.140824 0.143218 0.138696 0.150376 0.107249 0.152852 0.136232 0.134019 0.128917 0.135478 0.137901 0.163597 0.123722 0.239102 0.146587 0.204725 0.155380 0.184626 0.182999 -0.00000 -3.6658 -1.6980 1.2698 4.2349 -112.6657 -160.3758 -158.9782 -1.2159 -0.2154 0.2150 31.3408 -16.3692 -14.9716 -1.2159 -0.2154 0.2150 -313.1344 -42.3635 2.2144 -1.8796 28.6159 5.5280 -13.6762 -11.2531 3.6564 -11.2343 -7951.4166 -2744.7422 -1190.6128 -154.3720 45.6314 105.4003 -54.0645 -1.6951 8.2191 -2117.4028 -1885.5658 -678.9043 -14.7670 -23.7586 0.0172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2021-12-23T00:00:00.000 0 Electronic spectrum isopyrazam_synCONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5341827 RMSD=3.445e-09 PG=C01 [X(C20H23F2N3O1)] 0 1.3516324025 1.8704942847 1.1348971532 0 1.3649710631 1.9773324835 -1.0603140627 0 1.9550634586 -2.6131645904 -0.6016586801 0 0.5808240336 -0.9109052407 0.0931817298 0 5.1074229787 -0.0018475779 -0.0457513706 0 4.4562128887 1.1709262176 0.0328797194 0 -3.2571434827 1.17714299 0.1700814264 0 -1.9122179985 0.7421727561 0.8275565424 0 -4.0242149716 -0.072081684 0.7022006309 0 -2.3385068767 0.6402709908 2.325730811 0 -3.7956196814 0.0815484254 2.2388770614 0 -1.801125893 -0.6834340179 0.3154756919 0 -3.1067947738 -1.1858743507 0.2405464174 0 -3.2469904127 1.4035135594 -1.3484584278 0 -0.7064413038 -1.4855774684 -0.0046553458 0 -3.3536081641 -2.4907704155 -0.1538574272 0 -2.2861959274 2.539710354 -1.7292623573 0 -4.6621869978 1.6993815613 -1.8656269842 0 -0.9488754845 -2.8080990254 -0.4233186232 0 -2.2544269065 -3.2890366372 -0.4923396926 0 1.7918489822 -1.4560912385 -0.2353099785 0 2.9699565036 -0.5502240888 -0.1137624424 0 3.1631206947 0.8553203448 -0.0063033685 0 4.2609882028 -1.0507095869 -0.1395389762 0 2.1967905985 1.9843247369 0.0357935505 0 6.5619457499 -0.0223233229 -0.0178950022 0 -3.6329540769 2.0907665142 0.649723777 0 -1.0600833963 1.396420755 0.658093986 0 -5.0699941506 -0.1756845835 0.4163038589 0 -2.318188385 1.6294417014 2.790262141 0 -1.6698025467 -0.0088882328 2.8934745719 0 -3.9157837111 -0.8690610047 2.7609164521 0 -4.5162727645 0.7882973038 2.6584970949 0 -2.8941482664 0.4857633981 -1.832128678 0 -4.3636944547 -2.8813324 -0.2108491712 0 -1.2531476103 2.3107711001 -1.4583990756 0 -2.3113184004 2.7236445724 -2.8073739879 0 -2.5688155319 3.4725106726 -1.2273983399 0 -5.3484488672 0.8722106407 -1.6678731992 0 -5.0713770846 2.5975720402 -1.3889339184 0 -4.6539622241 1.872024789 -2.9457357206 0 -0.1167715872 -3.4393736689 -0.6915695025 0 -2.4132633029 -4.3097875407 -0.8223699852 0 0.5878131076 0.031443517 0.4510357872 0 4.5936996588 -2.0720406578 -0.224467366 0 2.6973418503 2.9504924273 0.0937817827 0 6.8985792818 -1.0502264222 -0.1443057879 0 6.9516860055 0.5931958597 -0.8291457573 0 6.9198582067 0.365939073 0.9366005315 Gaussian 16 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isopyrazam_syn CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 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 18.9984033 18.9984033 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 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 1 1 0 2 2 2 0 0 0 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 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1377 A 1221 A 1221 1761 1377 95 95 2432.3006965327 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548464091 0.000000 2.197850 0.000000 4.845921 4.650939 0.000000 3.068469 3.207391 2.295435 0.000000 4.359536 4.353440 4.131027 4.619068 0.000000 3.367827 3.376557 4.580145 4.399579 1.343747 0.000000 4.759456 4.849548 6.490695 4.369880 8.450004 7.714579 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0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3993,-1.7922,1.2918;-1.43,-2.05,-.8907;-2.0554,2.5563,-.7434;-.661,.9169,.0545;-5.1806,-.0355,.0187;-4.5188,-1.1949,.172;3.1952,-1.1304,.2405;1.8521,-.6619,.8785;3.956,.1586,.6787;2.29,-.4537,2.3623;3.7416,.1092,2.2242;1.7246,.7242,.2707;3.0253,1.2306,.1497;3.1743,-1.4608,-1.2587;.6205,1.4937,-.0941;3.2576,2.5072,-.3356;2.2201,-2.6281,-1.5519;4.5876,-1.7803,-1.7669;.8481,2.7861,-.6048;2.1489,3.2715,-.7184;-1.8793,1.4286,-.2999;-3.0486,.5239,-.1059;-3.2288,-.8724,.0997;-4.344,1.0111,-.1545;-2.2526,-1.9882,.2107;-6.635,-.0247,.0581;3.5828,-2.0058,.7785;1.0042,-1.333,.762;4.9984,.2506,.377;2.282,-1.4087,2.8939;1.6206,.2276,2.89;3.858,1.0945,2.6786;4.4717,-.5612,2.685;2.8096,-.5813,-1.8011;4.2638,2.9009,-.4283;1.1874,-2.3892,-1.2882;2.2378,-2.8855,-2.615;2.5148,-3.5218,-.9896;5.2684,-.936,-1.6326;5.0084,-2.6402,-1.2332;4.5718,-2.0269,-2.8325;.0084,3.3908,-.9084;2.2963,4.2684,-1.1192;-.6569,.0014,.4763;-4.6861,2.0215,-.3064;-2.7444,-2.952,.3394;-6.9814,.9894,-.1357;-7.0262,-.6977,-.7054;-6.9816,-.3492,1.0402; 0.3733521 0.1263087 0.1090679 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= 1221 RedAO= T EigKep= 1.24D-06 NBF= 1221 NBsUse= 1214 1.00D-06 EigRej= 8.88D-07 NBFU= 1214 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= 1355 1355 1355 1355 1355 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.54016459948 -1215.61275347636 -0.072588876887 -1215.61272737400 0.000026102360 -1215.61311499560 -0.000387621594 -1215.61317191144 -0.000056915842 -1215.61318018010 -0.000008268657 -1215.61318118574 -0.000001005641 -1215.61318123000 -0.000000044265 -1215.61318124022 -0.000000010214 -1215.61318124057 -0.000000000353 -1215.61318124053 0.000000000043 -1215.61318124 11 1.210183696274e+03 -7.702914404111e+03 2.844871676473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320804882 LenY= 11318907376 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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5.08754 5.09872 5.10679 5.12587 5.14968 5.16716 5.17776 5.19210 5.22934 5.24118 5.24837 5.29573 5.31928 5.33213 5.35845 5.38259 5.38639 5.40497 5.42899 5.49282 5.50405 5.53520 5.57314 5.59065 5.62869 5.66122 5.68406 5.71122 5.73161 5.73558 5.74283 5.76761 5.78264 5.81024 5.81586 5.82085 5.82888 5.84455 5.86256 5.86975 5.87348 5.87999 5.90655 5.95300 5.98515 5.99675 6.02901 6.05487 6.13248 6.19144 6.26118 6.27842 6.31859 6.40557 6.47075 6.51455 6.53401 6.59050 6.60671 6.61469 6.61673 6.63207 6.63656 6.63889 6.68689 6.71186 6.73975 6.75211 6.78348 6.83732 6.87399 6.89454 6.90730 6.94986 7.04289 7.09598 7.11903 7.14550 7.16308 7.17430 7.18004 7.19113 7.21133 7.23388 7.26899 7.29114 7.29567 7.29713 7.30752 7.31774 7.32268 7.32780 7.34467 7.35022 7.35694 7.36493 7.38118 7.38784 7.40297 7.40799 7.41608 7.44210 7.44838 7.46577 7.47198 7.50634 7.51180 7.51966 7.52285 7.53025 7.55668 7.55955 7.56921 7.57767 7.57817 7.58801 7.60932 7.64244 7.68043 7.68394 7.68988 7.69465 7.71443 7.71493 7.73810 7.74777 7.76427 7.80684 7.81304 7.82734 7.83316 7.84493 7.87080 7.87248 7.88709 7.89401 7.90519 7.91776 7.92783 7.93307 7.95357 7.98836 7.99799 8.01983 8.02658 8.03815 8.04287 8.04634 8.08047 8.08749 8.13057 8.14735 8.17089 8.19634 8.27662 8.29079 8.32337 8.34274 8.35811 8.38252 8.40869 8.43721 8.46373 8.48531 8.51121 8.52802 8.56493 8.61115 8.62469 8.68999 8.70251 8.70553 8.72943 8.88772 8.92613 8.99009 9.07323 9.21818 9.45284 10.15317 10.38587 10.47047 10.49992 10.56342 10.64006 10.76370 10.79079 10.88010 10.94499 11.01316 11.27044 11.42414 11.44820 12.18252 14.42825 14.53017 14.69400 14.88806 15.12695 19.32491 19.33525 19.36681 19.39728 19.41615 19.42044 19.45853 19.46389 19.68248 19.78186 24.20704 24.33070 24.35445 24.37151 24.38517 24.41891 24.43480 24.44098 24.53332 24.57548 24.65179 24.76494 25.00134 25.02053 25.14827 25.23477 25.41629 25.42779 25.47069 25.81413 36.11965 36.17398 36.23527 50.48223 67.01590 67.03025 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 46 47 48 49 F F O N N N C C C 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 -0.389980 -0.387786 -0.831937 -0.909003 -0.459457 -0.661478 -0.359816 -0.533531 -0.226013 -0.189103 -0.253919 0.456271 0.166596 -0.054346 0.362220 0.126806 -0.493636 -0.448767 -0.262455 -0.286608 0.680112 0.247432 0.116221 0.027321 0.949541 -0.045936 0.086274 0.211748 0.082525 0.140756 0.132174 0.138259 0.139549 0.134851 0.134761 0.245717 0.139841 0.142624 0.143067 0.143230 0.141335 0.180798 0.128062 0.367761 0.201398 0.172208 0.154461 0.150982 0.148875 -0.00000 -3.5270 -1.7351 1.2700 4.1308 -113.6635 -160.1850 -158.2548 -1.2856 -0.1748 0.3295 30.3710 -16.1506 -14.2204 -1.2856 -0.1748 0.3295 -306.8193 -42.9081 2.3247 -2.4492 27.3186 5.5511 -14.3142 -11.3605 4.0504 -10.9197 -8000.1708 -2745.5747 -1188.4649 -151.7988 46.1662 101.4136 -51.5488 -1.3106 7.3243 -2117.4419 -1881.7404 -677.1284 -13.9108 -22.6886 0.6775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2021-12-23T00:00:00.000 0 Single Point isopyrazam_syn CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.6131812 RMSD=5.294e-09 Dipole=1.3974198,0.7035097,0.4399086 Quadrupole=22.5623584,-12.0157381,-10.5466203,-1.2411512,-0.0822529,-0.135581 PG=C01 [X(C20H23F2N3O1)] 0 1.3516324025 1.8704942847 1.1348971532 0 1.3649710631 1.9773324835 -1.0603140627 0 1.9550634586 -2.6131645904 -0.6016586801 0 0.5808240336 -0.9109052407 0.0931817298 0 5.1074229787 -0.0018475779 -0.0457513706 0 4.4562128887 1.1709262176 0.0328797194 0 -3.2571434827 1.17714299 0.1700814264 0 -1.9122179985 0.7421727561 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-3.9157837111 -0.8690610047 2.7609164521 0 -4.5162727645 0.7882973038 2.6584970949 0 -2.8941482664 0.4857633981 -1.832128678 0 -4.3636944547 -2.8813324 -0.2108491712 0 -1.2531476103 2.3107711001 -1.4583990756 0 -2.3113184004 2.7236445724 -2.8073739879 0 -2.5688155319 3.4725106726 -1.2273983399 0 -5.3484488672 0.8722106407 -1.6678731992 0 -5.0713770846 2.5975720402 -1.3889339184 0 -4.6539622241 1.872024789 -2.9457357206 0 -0.1167715872 -3.4393736689 -0.6915695025 0 -2.4132633029 -4.3097875407 -0.8223699852 0 0.5878131076 0.031443517 0.4510357872 0 4.5936996588 -2.0720406578 -0.224467366 0 2.6973418503 2.9504924273 0.0937817827 0 6.8985792818 -1.0502264222 -0.1443057879 0 6.9516860055 0.5931958597 -0.8291457573 0 6.9198582067 0.365939073 0.9366005315