Gaussian 16 GINC-ALPEDRETE PAULAPLA Optimization bitertanol_RS CONF2 gas EM64L-G16RevC.01 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2500183/Gau-20269.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2500183/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF2/opt-b3ly #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 bitertanol_RS CONF2 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 16 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 15.9949146 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 0 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 (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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4016 0.9618 1.3937 1.3625 1.3386 1.4489 1.3425 1.3098 1.3083 1.3488 1.5494 1.5307 1.5312 1.5331 1.5359 1.0959 1.0933 1.0913 1.0908 1.0925 1.0912 1.0923 1.0889 1.0893 1.0913 1.0922 1.3907 1.3885 1.0771 1.3806 1.0824 1.3877 1.0814 1.0787 1.3954 1.3904 1.4747 1.0826 1.0826 1.3945 1.3944 1.3856 1.0829 1.3856 1.083 1.387 1.0821 1.387 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.4891 120.4173 119.9726 109.7289 130.2754 102.6214 102.8929 109.7707 113.548 107.1312 109.1207 108.4164 108.718 113.4047 110.0177 105.6573 115.532 106.1566 105.1574 110.4496 107.7788 112.3862 110.9558 104.892 110.411 112.7565 110.1407 111.8482 106.6698 107.9231 107.2163 109.482 112.4924 113.019 106.1972 107.2013 108.0951 111.9659 110.3347 111.4184 107.8528 107.6292 107.4506 115.4547 124.7664 119.7785 109.9174 123.7016 126.3808 120.1076 119.4846 120.4054 119.2192 122.2618 118.5146 114.8381 121.7904 123.3709 117.5725 121.1755 121.2513 121.2927 118.9686 119.7211 122.0288 118.3493 119.6146 120.8161 120.8437 118.3402 120.8497 119.5716 119.5589 120.8637 119.6022 119.5161 120.2368 119.6743 120.0859 120.225 119.6911 120.0815 119.4843 120.2581 120.2576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 64.8152 -66.298 -179.3223 -73.1732 165.4667 43.5849 -175.2048 4.54 178.5193 0.0925 131.8378 -108.7053 10.5222 -50.1035 69.3535 -171.419 -0.3041 179.8588 -178.5177 1.6452 0.1469 179.8514 0.3636 -179.8048 -0.325 179.9758 177.6817 -53.9936 62.1146 -59.8831 68.4417 -175.4502 60.1597 -171.5155 -55.4074 72.2222 -168.754 -49.6299 -52.8038 66.22 -174.6559 -171.0603 -52.0365 67.0876 175.1144 57.2925 -65.4707 -62.0917 -179.9136 57.3232 55.9755 -61.8464 175.3904 -60.3469 179.5196 60.2505 -178.752 61.1145 -58.1546 62.7361 -57.3974 -176.6666 52.6944 -68.3498 175.7917 -77.2871 161.6687 45.8102 166.0403 44.9961 -70.8623 179.7071 -0.8526 -0.0514 179.3889 -179.4746 1.2959 0.2599 -178.9695 -0.1185 178.3516 -179.5535 -1.0834 -0.3105 178.6984 178.9479 -2.0432 0.0734 -178.3853 179.7656 1.3068 0.1431 -178.8536 -179.5488 1.4545 -138.3624 41.5773 41.3184 -138.7419 -179.9214 1.7061 0.1374 -178.2351 -179.889 1.6648 0.0522 -178.394 -0.2088 -179.5784 178.1639 -1.2056 -0.1715 -179.6023 178.276 -1.1548 0.0877 -179.8786 179.4547 -0.5116 0.1006 -179.9331 179.5291 -0.5046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2138.3800342377 48 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= 688 RedAO= T EigKep= 1.02D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.11D-07 NBFU= 685 Berny optimization. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00228 0.00296 0.00335 0.00348 0.00370 0.00774 0.01007 0.01121 0.01715 0.01832 0.01842 0.02169 0.02176 0.02202 0.02220 0.02221 0.02226 0.02235 0.02238 0.02248 0.02252 0.02260 0.02265 0.02266 0.02270 0.02272 0.02292 0.02354 0.02607 0.02612 0.03133 0.03982 0.04388 0.04536 0.04980 0.05240 0.05312 0.05347 0.05493 0.05562 0.05607 0.05618 0.05657 0.05980 0.06534 0.07810 0.08662 0.14576 0.14878 0.15274 0.15557 0.15969 0.15995 0.15996 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16010 0.16022 0.16027 0.16086 0.16170 0.16324 0.18391 0.18618 0.21128 0.21996 0.22000 0.22024 0.22706 0.23173 0.23450 0.23722 0.23832 0.24660 0.25001 0.25005 0.25320 0.28364 0.28647 0.29269 0.29720 0.30359 0.32762 0.34086 0.34171 0.34516 0.34541 0.34570 0.34658 0.34667 0.34699 0.34750 0.34911 0.35136 0.35382 0.35640 0.35653 0.35677 0.35680 0.35705 0.35738 0.35752 0.35765 0.35849 0.36241 0.36448 0.37558 0.40196 0.42182 0.43066 0.43178 0.43208 0.44223 0.46764 0.46877 0.47246 0.47372 0.47777 0.47896 0.48236 0.48346 0.48422 0.50335 0.53722 0.55152 0.55254 0.57079 0.63552 0.67554 -7.81663514e-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 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 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 2.69095 1.82304 2.67038 2.61058 2.57484 2.75956 2.55902 2.49672 2.49457 2.57492 2.94457 2.91129 2.90915 2.91336 2.91434 2.06682 2.05865 2.06608 2.06573 2.06890 2.06664 2.06706 2.06127 2.06194 2.06640 2.06848 2.63716 2.63384 2.03546 2.62177 2.04727 2.63537 2.04365 2.03957 2.65313 2.64361 2.80301 2.04821 2.04830 2.65082 2.65080 2.63132 2.04887 2.63142 2.04905 2.63480 2.04916 2.63474 2.04922 2.04851 1.87675 2.10322 2.09922 1.91145 2.27244 1.78779 1.79748 1.91698 1.96487 1.86484 1.91120 1.89985 1.90465 1.97101 1.90990 1.83606 2.01462 1.86897 1.84987 1.93724 1.86438 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0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00090 0.00100 0.00098 -0.00028 -0.00030 -0.00031 0.00059 0.00065 -0.00004 0.00007 0.00010 0.00012 0.00010 -0.00002 -0.00001 -0.00002 -0.00014 -0.00000 -0.00002 0.00011 0.00002 -0.00005 0.00014 -0.00000 -0.00010 -0.00003 0.00025 0.00020 0.00013 0.00024 0.00019 0.00012 0.00020 0.00015 0.00008 0.00014 0.00015 0.00015 0.00022 0.00024 0.00024 0.00017 0.00018 0.00018 0.00012 0.00009 0.00008 0.00011 0.00008 0.00008 0.00017 0.00014 0.00014 0.00018 0.00019 0.00020 0.00013 0.00014 0.00014 0.00007 0.00009 0.00009 -0.00022 -0.00022 -0.00020 -0.00015 -0.00014 -0.00012 -0.00011 -0.00011 -0.00009 0.00006 0.00008 0.00000 0.00002 -0.00006 -0.00011 0.00000 -0.00005 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 2.69087 1.82305 2.67033 2.61047 2.57478 2.75960 2.55904 2.49674 2.49459 2.57494 2.94458 2.91128 2.90916 2.91336 2.91437 2.06684 2.05865 2.06609 2.06574 2.06891 2.06665 2.06705 2.06128 2.06195 2.06641 2.06849 2.63719 2.63387 2.03546 2.62178 2.04728 2.63539 2.04366 2.03957 2.65315 2.64362 2.80303 2.04821 2.04830 2.65083 2.65081 2.63134 2.04887 2.63144 2.04906 2.63482 2.04917 2.63476 2.04922 2.04852 1.87677 2.10324 2.09920 1.91147 2.27243 1.78779 1.79748 1.91701 1.96478 1.86483 1.91122 1.89988 1.90467 1.97098 1.90994 1.83616 2.01454 1.86900 1.84983 1.93723 1.86439 1.95046 1.94394 1.83162 1.93792 1.96147 1.91711 1.94668 1.86842 1.88878 1.87782 1.91191 1.94693 1.95765 1.86931 1.88665 1.88832 1.93774 1.92375 1.93905 1.89436 1.88462 1.88263 2.00978 2.17496 2.09844 1.92139 2.13953 2.22212 2.09285 2.07599 2.11431 2.07739 2.12165 2.08406 2.00664 2.12376 2.15279 2.05351 2.11385 2.11582 2.11583 2.07986 2.08729 2.12832 2.06907 2.08571 2.10981 2.10988 2.06350 2.10998 2.08472 2.08818 2.11020 2.08495 2.08775 2.09896 2.08873 2.09544 2.09872 2.08900 2.09542 2.08501 2.09909 2.09909 1.26140 -1.00851 -2.98922 -1.37573 2.78518 0.66241 -2.95351 0.19039 3.12836 -0.00065 2.12569 -2.08248 0.01589 -1.03143 1.04358 -3.14123 -0.00162 3.12315 -3.12899 -0.00421 0.00274 -3.14082 0.00306 -3.12072 -0.00372 3.13987 3.09778 -0.96982 1.08479 -1.05086 1.16473 -3.06385 1.03972 -3.02787 -0.97327 1.25781 -2.94733 -0.86693 -0.90823 1.16982 -3.03297 -2.98920 -0.91115 1.16925 3.08520 1.01860 -1.10298 -1.06018 -3.12677 1.03483 1.01784 -1.04875 3.11285 -1.02311 -3.12281 1.07451 -3.09236 1.09112 -0.99475 1.10576 -0.99394 -3.07981 0.87991 -1.23811 3.01058 -1.36616 2.79900 0.76451 2.85173 0.73370 -1.30078 3.13860 -0.01088 -0.00520 3.12851 -3.13450 0.02156 0.00951 -3.11761 -0.00147 3.11791 -3.13500 -0.01562 -0.00744 3.11918 3.12000 -0.03657 0.00356 -3.11572 -3.14129 0.02262 0.00094 -3.12554 -3.13739 0.01932 -2.42248 0.71860 0.71574 -2.42636 -3.14023 0.02761 0.00186 -3.11348 -3.14086 0.02637 0.00024 -3.11572 -0.00249 -3.13300 3.11280 -0.01771 -0.00172 -3.13303 3.11419 -0.01712 0.00098 -3.14019 3.13145 -0.00972 0.00110 -3.14091 3.13238 -0.00964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001684 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.653015e-08 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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.424 0.9647 1.4131 1.3815 1.3625 1.4603 1.3542 1.3212 1.3201 1.3626 1.5582 1.5406 1.5395 1.5417 1.5422 1.0937 1.0894 1.0933 1.0931 1.0948 1.0936 1.0938 1.0908 1.0911 1.0935 1.0946 1.3955 1.3938 1.0771 1.3874 1.0834 1.3946 1.0815 1.0793 1.404 1.3989 1.4833 1.0839 1.0839 1.4028 1.4027 1.3924 1.0842 1.3925 1.0843 1.3943 1.0844 1.3942 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.5299 120.5055 120.2764 109.5179 130.201 102.4328 102.9883 109.8346 112.5787 106.8474 109.5038 108.8534 109.1284 112.9305 109.4293 105.1986 115.4292 107.0839 105.9896 110.9959 106.8208 111.7521 111.3789 104.9452 111.0353 112.3843 109.8412 111.5352 107.0521 108.2206 107.5927 109.5422 111.553 112.1657 107.1022 108.0991 108.1909 111.0248 110.2209 111.0992 108.5401 107.9799 107.8681 115.1469 124.619 120.234 110.0886 122.5799 127.3234 119.911 118.9444 121.143 119.0235 121.563 119.4083 114.9721 121.6824 123.3454 117.6581 121.1145 121.2272 121.2273 119.168 119.5925 121.944 118.5494 119.5011 120.8835 120.8872 118.2293 120.8933 119.4458 119.6439 120.9057 119.4589 119.6192 120.2617 119.6752 120.06 120.2478 119.691 120.0586 119.4619 120.2691 120.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 72.2208 -57.8409 -171.326 -78.8076 159.596 37.9709 -169.2577 10.8712 179.2438 -0.0409 121.7874 -119.3244 0.9045 -59.0953 59.793 -179.9782 -0.0853 178.9435 -179.2765 -0.2478 0.1558 -179.9529 0.1671 -178.8037 -0.2073 179.9034 177.4751 -55.5782 62.1461 -60.2233 66.7234 -175.5523 59.5601 -173.4932 -55.7689 72.0592 -168.8785 -49.6804 -52.05 67.0124 -173.7896 -171.2781 -52.2157 66.9823 176.7621 58.3566 -63.2008 -60.7499 -179.1554 59.2872 58.3084 -60.0971 178.3455 -58.6302 -178.9348 61.5533 -177.1866 62.5087 -57.0031 63.3513 -56.9534 -176.4652 50.4278 -70.9262 172.5049 -78.267 160.379 43.8101 163.3984 42.0444 -74.5245 179.8246 -0.6278 -0.2982 179.2494 -179.5901 1.2417 0.545 -178.6232 -0.0839 178.6419 -179.6213 -0.8955 -0.4256 178.7158 178.7608 -2.0978 0.2042 -178.5162 -179.9826 1.297 0.0534 -179.08 -179.7596 1.107 -138.7995 41.1711 41.007 -139.0224 -179.9218 1.5826 0.1068 -178.3889 -179.9578 1.5116 0.0136 -178.517 -0.1429 -179.5077 178.3498 -1.015 -0.0986 -179.5094 178.4296 -0.9811 0.0563 -179.9193 179.4186 -0.557 0.0633 -179.9611 179.4719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0525216930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.708682 0.000000 2.944622 2.335119 0.000000 4.120189 3.442964 1.338613 0.000000 4.282982 4.169073 2.170413 2.240293 0.000000 2.467846 3.132524 3.845207 4.630216 5.812500 0.000000 1.401576 2.368312 2.459697 3.403145 4.297497 1.549396 0.000000 2.407763 1.393740 1.448868 2.414325 3.588622 2.609821 1.535936 0.000000 3.783777 3.764199 4.201993 4.592059 6.263550 1.530711 2.519559 3.016117 0.000000 3.033137 3.070660 4.614908 5.570238 6.611555 1.531240 2.577021 3.229834 2.494653 0.000000 2.909899 4.487989 4.895420 5.640053 6.602561 1.533099 2.480001 3.895567 2.485201 2.490340 0.000000 4.056542 1.362548 3.001193 3.813776 4.595341 4.277795 3.655484 2.392069 4.606170 4.027860 5.724743 0.000000 3.101658 2.983183 1.342514 2.192607 1.308302 4.724555 3.206993 2.533073 5.351602 5.393350 5.582801 3.616781 0.000000 4.797152 2.327946 4.264478 5.158546 5.649791 5.094169 4.654173 3.624386 5.567190 4.446075 6.481917 1.390676 4.641934 0.000000 4.993975 2.437662 3.109063 3.425692 4.527666 5.014672 4.349526 2.862128 4.971313 5.014000 6.498598 1.388519 3.874854 2.404163 0.000000 4.714283 4.307989 2.067285 1.309795 1.348775 5.694802 4.313819 3.454331 5.811366 6.632136 6.567645 4.625844 2.078057 5.860556 4.236314 0.000000 6.840086 4.162268 5.377025 5.770501 6.461359 6.893813 6.427474 5.069382 6.927266 6.428884 8.393066 2.803045 5.841451 2.419640 2.430057 6.375703 0.000000 6.157752 3.605784 5.285000 5.981227 6.481681 6.349080 5.948583 4.788278 6.643416 5.666909 7.780627 2.401332 5.643928 1.380635 2.772865 6.614316 1.395408 0.000000 6.313541 3.675947 4.416112 4.587422 5.543318 6.286791 5.717221 4.246241 6.156869 6.118317 7.796220 2.394725 5.040557 2.756591 1.387656 5.245963 1.390372 2.382512 0.000000 8.309509 5.636552 6.757848 7.031525 7.671869 8.320571 7.894780 6.520142 8.270958 7.802766 9.828401 4.277691 7.173720 3.772478 3.781446 7.552275 1.474656 2.500441 2.497024 0.000000 9.098938 6.476483 7.195329 7.272992 7.794438 9.245261 8.670089 7.207587 9.134694 8.890007 10.754521 5.130960 7.522973 4.839674 4.379164 7.617853 2.495237 3.670569 3.029690 1.394508 0.000000 9.103670 6.449428 7.861342 8.223898 8.918257 8.945956 8.709292 7.441080 8.897949 8.227183 10.434867 5.136893 8.314323 4.376702 4.853404 8.827208 2.495496 3.033064 3.668636 1.394414 2.394826 0.000000 10.471583 7.839875 8.570715 8.602376 9.097775 10.574145 10.042833 8.584204 10.419566 10.166080 12.090327 6.487095 8.878682 6.102639 5.744990 8.908743 3.770175 4.844262 4.377431 2.417878 1.385588 2.767215 0.000000 10.475498 7.817538 9.137488 9.420990 10.077485 10.313962 10.077027 8.781652 10.213726 9.591976 11.807282 6.491846 9.558461 5.741728 6.114957 9.963367 3.770443 4.380121 4.842623 2.417970 2.767462 1.385595 2.396126 0.000000 11.102481 8.435346 9.457056 9.594167 10.163133 11.063610 10.685606 9.294688 10.915265 10.486418 12.578148 7.076829 9.815001 6.488042 6.495891 10.005112 4.273805 5.136747 5.134665 2.799149 2.404013 2.403871 1.387026 1.387018 0.000000 1.998626 3.264789 2.530643 3.145360 4.106039 2.132279 1.095905 2.107213 2.718752 3.479369 2.611650 4.465430 3.263653 5.588378 4.927167 3.975024 7.174004 6.834196 6.312318 8.622998 9.286992 9.520952 10.662785 10.867724 11.391630 0.000000 3.349783 2.073250 2.026974 2.409366 4.155014 2.773057 2.173838 1.093268 2.581116 3.459613 4.146332 2.632784 3.324711 3.939913 2.683551 3.665329 4.985440 4.929230 4.005239 6.371337 7.031335 7.280384 8.376520 8.587613 9.079420 2.512904 0.000000 4.191873 3.400455 4.054746 4.372957 6.192399 2.196916 2.894473 2.822656 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5.350117 4.022925 1.077119 4.880144 4.599941 3.156928 6.465198 6.033574 5.815082 7.853632 8.337693 8.900203 9.705361 10.192527 10.560147 3.307669 3.870559 5.654789 6.599974 5.558124 6.288830 4.992591 5.189447 5.093882 6.400034 5.438514 2.800155 0.000000 4.474393 2.525084 4.757688 5.738546 6.255280 4.880422 4.595744 3.926845 5.641531 3.940429 6.103380 2.141159 5.158566 1.083370 3.391889 6.497397 3.418478 2.157125 3.856355 4.670212 5.797976 5.089738 7.009751 6.435654 7.289081 5.630298 4.375077 5.167381 6.281824 6.412411 4.699480 3.718428 3.166470 6.011087 6.595222 6.907291 3.625001 4.887679 0.000000 4.971876 2.753198 2.670273 2.485933 4.155205 4.902137 4.159646 2.639955 4.712456 5.141170 6.353610 2.165659 3.716745 3.407829 1.081454 3.475439 3.411638 3.870287 2.143714 4.654862 5.059963 5.791542 6.404848 6.997965 7.266588 4.554301 2.235015 3.936279 5.659143 4.844828 5.977929 5.652144 4.389871 6.775421 7.047570 6.576831 4.876473 4.417968 4.295356 0.000000 5.898758 5.329089 3.133166 2.099601 2.153670 6.717759 5.401002 4.475050 6.663624 7.652169 7.617934 5.555827 3.140211 6.822463 4.954142 1.079294 7.068534 7.475389 5.838861 8.148052 8.073011 9.467250 9.305801 10.538850 10.472375 5.004914 4.526443 6.426037 7.714324 6.147284 8.597427 7.976708 7.370614 7.893978 8.579239 7.303654 6.318175 4.169415 7.439808 4.063881 0.000000 6.840442 4.480215 6.398874 7.025733 7.705660 6.990917 6.761360 5.761500 7.399093 6.027208 8.344803 3.386440 6.869348 2.136666 3.872765 7.740715 2.156118 1.083865 3.385161 2.725556 3.958493 2.820724 4.928959 4.071018 4.980698 7.730395 5.901708 6.654788 7.975988 8.159851 6.603692 6.004749 5.055707 8.383650 8.746547 9.123332 6.048915 6.804711 2.476036 4.953803 8.491759 0.000000 7.147796 4.585336 5.026848 4.741158 6.129080 6.959342 6.436741 4.942422 6.663918 6.825352 8.483292 3.378455 5.859258 3.856875 2.136480 5.457420 2.150651 3.385493 1.083911 2.721247 2.815641 3.956591 4.067191 4.927403 4.978227 6.950795 4.507273 5.695335 7.437775 6.944430 7.515127 7.319510 5.852192 8.906073 9.041740 8.830530 6.845888 6.470252 4.940050 2.443890 5.774157 4.288986 0.000000 8.835959 6.266299 6.800648 6.594033 7.414550 9.031791 8.394003 6.898709 8.934536 8.717967 10.539538 4.964237 7.290465 4.918612 4.063665 6.972788 2.717254 3.951355 2.815187 2.153734 1.084213 3.392321 2.146579 3.865731 3.395712 8.972091 6.690704 7.994355 9.714675 9.265529 9.438249 9.019920 7.710515 10.816839 11.131612 10.955617 8.398632 7.767349 5.896860 4.562917 7.183254 4.413823 2.418650 0.000000 8.729632 6.206733 7.972796 8.310427 9.411559 8.328601 8.348871 7.265499 8.344662 7.361197 9.755994 4.967444 8.687545 4.061077 4.932208 9.152149 2.717572 2.816307 3.949377 2.153947 3.392524 1.084313 3.865571 2.146448 3.395542 9.261005 7.065257 7.421955 8.756196 9.113743 7.701937 7.601640 6.301691 10.000046 9.994324 10.513585 8.022095 8.818780 4.601493 5.901736 9.751051 2.424935 4.413579 4.291972 0.000000 11.228633 8.615044 9.260003 9.001981 9.822727 11.300390 10.779199 9.302180 11.122392 10.860192 12.826052 7.266759 9.746705 6.995989 6.421371 9.353811 4.656583 5.789908 5.076424 3.409501 2.147044 3.865817 1.084371 3.393255 2.152795 11.385985 9.030266 10.122814 11.808400 11.499083 11.475921 11.171733 9.805492 13.125280 13.338446 13.286740 10.736661 10.201807 7.893214 6.933692 9.460356 5.899449 4.588727 2.465603 4.949932 0.000000 11.143470 8.571533 10.154035 10.330767 11.404123 10.752307 10.747017 9.580747 10.665127 9.808219 12.195287 7.269014 10.829468 6.417417 7.007792 11.076781 4.656864 5.077535 5.788235 3.409775 3.866133 2.147286 3.393281 1.084401 2.152775 11.619259 9.318668 9.689356 11.045746 11.388724 10.101989 10.061284 8.745334 12.462483 12.411543 12.930775 10.441202 11.018611 6.971081 7.886380 11.535792 4.592696 5.898837 4.950123 2.465572 4.292747 0.000000 12.226926 9.570904 10.700447 10.629434 11.590708 12.046144 11.793405 10.438217 11.877306 11.331052 13.556234 8.193775 11.286310 7.591730 7.599863 11.173894 5.382627 6.225305 6.223898 3.899340 3.399611 3.399516 2.154724 2.154693 1.084027 12.542000 10.144561 10.854768 12.396693 12.433215 11.770585 11.622549 10.245749 13.851482 13.908170 14.163357 11.612435 11.616047 8.331690 8.307776 11.426374 5.977100 5.975042 4.290849 4.290696 2.483881 2.483837 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3994144 0.1032559 0.0888186 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.0581824461 48 48 48 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 -0.0526136782 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.7793819772 48 48 48 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 -0.0521186443 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.1586495325 48 48 48 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 -0.0525384502 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.2787729108 48 48 48 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 -0.0525007374 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.5450383968 48 48 48 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 -0.0525255648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.2048287353 48 48 48 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 -0.0524943464 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.9626425041 48 48 48 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 -0.0524662341 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.5025372005 48 48 48 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 -0.0524367111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.3888852612 48 48 48 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 -0.0524515541 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.3838432628 48 48 48 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 -0.0524607212 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.3848600435 48 48 48 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 -0.0524667108 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.4250384496 48 48 48 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 -0.0524759455 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.4297742201 48 48 48 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 -0.0524820902 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.4327576083 48 48 48 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 -0.0524855756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.4057517661 48 48 48 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 -0.0524849347 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= 688 RedAO= T EigKep= 1.05D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.91D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.34679450026 -1090.60129266050 -0.254498160239 -1090.93994520122 -0.338652540723 -1090.72304685086 0.216898350363 -1090.99062231456 -0.267575463699 -1091.00782425543 -0.017201940867 -1091.00804140206 -0.000217146631 -1091.00805069349 -0.000009291434 -1091.00805169093 -0.000000997434 -1091.00805184938 -0.000000158458 -1091.00805186028 -0.000000010900 -1091.00805186216 -0.000000001873 -1091.00805186223 -0.000000000072 -1091.00805186213 0.000000000100 -1091.00805186209 0.000000000040 -1091.00805186206 0.000000000032 -1091.00805186 16 1.086995276769e+03 -6.815172086699e+03 2.498841245524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. -2.84308095e-01 -1.43961425e+00 3.17451017e-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 8 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 0.004475377 -0.002058045 0.010914074 0.006744105 0.007080486 0.008166720 0.000735553 0.009796883 0.004451939 -0.001903566 0.001740703 -0.018954807 0.000594272 -0.013536435 0.007678898 0.000224103 0.001795231 -0.000944849 0.000908963 -0.000973129 -0.010096401 0.003302734 0.001963343 -0.008351167 -0.001245140 0.000213670 -0.005336486 -0.002916389 0.003593235 0.002407371 0.005163765 0.000976436 0.000797456 -0.006774726 0.000412716 -0.000855161 0.001110399 0.006539774 0.015679891 0.001478055 0.003000512 0.004247188 0.002458720 -0.003876628 -0.004440411 -0.000588176 -0.016106122 -0.007878508 -0.002433787 -0.000157760 -0.000271013 -0.001950354 0.003317441 0.004209729 -0.001451146 -0.003216669 -0.004548273 0.002773848 0.000042460 0.000205393 0.001712575 -0.005471020 -0.000794997 0.001415149 0.005531423 0.001095181 -0.002314365 -0.004611228 -0.001114638 -0.002595629 0.004538431 0.000684543 -0.005680856 -0.000041813 -0.000498223 -0.000487159 -0.000301730 0.001128984 -0.000025076 -0.000083989 0.001808557 -0.001473111 -0.000138425 0.000294678 0.000729384 0.001613757 -0.000301927 0.000795724 -0.001454564 -0.000340469 0.000930587 0.001438677 -0.001017922 0.000429736 -0.001115303 0.001578946 -0.001569557 -0.002226312 0.000043067 -0.000694608 -0.000748133 0.001771305 0.000000566 0.001538021 -0.000766342 0.000526620 -0.001458114 -0.000823689 -0.002060411 0.000733541 0.001053875 0.000290210 0.001700739 -0.000813557 0.001624044 -0.000046021 0.000188363 0.001135793 0.000471283 0.000531774 -0.000022636 -0.000442040 -0.000448316 -0.000751110 0.000556504 0.000442503 -0.000681424 -0.000545417 -0.000612287 0.000686643 -0.000717811 -0.000174450 0.000690865 0.000748102 0.000296973 -0.000826366 -0.001404857 -0.000275097 -0.000895115 0.001403393 0.000121267 -0.001597084 -0.000015192 -0.000139683 0.018954807 0.004028954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.01133138642 -1091.01134507624 -0.000013689822 -1091.01134486856 0.000000207677 -1091.01134536100 -0.000000492441 -1091.01134536820 -0.000000007196 -1091.01134537140 -0.000000003198 -1091.01134537151 -0.000000000109 -1091.01134537173 -0.000000000225 -1091.01134537182 -0.000000000090 -1091.01134537174 0.000000000085 -1091.01134537 10 1.086340838504e+03 -6.786755894164e+03 2.485050443457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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) PT216528.800S Fri Jul 2 00:31:23 2021 -4.14828787e-01 -1.34022477e+00 3.68207204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0113454 4.359E-9 1.459E-5 3.4188374,-2.5942404,-0.8245971,7.3691376,-3.3076715,5.8800888 C01 [X(C20H23N3O2)] -0.3834746 1.3540466 -0.3512364 -0.000004342 0.000027264 -0.000042408 -0.000024809 -0.000020008 -0.000020688 -0.000026260 -0.000055284 -0.000050603 -0.000007873 0.000050695 0.000008124 -0.000009681 -0.000016543 0.000022532 0.000000482 0.000019778 -0.000024303 0.000035060 -0.000025138 0.000058898 -0.000021083 0.000050087 0.000002756 -0.000000969 -0.000003200 0.000006426 -0.000000970 -0.000003100 0.000009977 0.000004272 -0.000001881 0.000002405 0.000061833 0.000015446 0.000019183 0.000018891 0.000012877 0.000022999 -0.000008229 0.000000766 -0.000001941 -0.000017333 -0.000007082 -0.000004169 0.000019835 -0.000016050 -0.000002847 -0.000003802 -0.000000134 -0.000000087 0.000001055 0.000002019 0.000002093 0.000004089 -0.000005277 -0.000005225 0.000001467 0.000001172 0.000000980 0.000001711 -0.000005751 -0.000000677 0.000001243 0.000005101 0.000001252 -0.000001761 -0.000003152 -0.000000348 -0.000001409 0.000002630 0.000000252 -0.000003200 -0.000000416 -0.000000244 -0.000006217 -0.000003288 -0.000006971 -0.000001668 -0.000001274 0.000001348 -0.000002771 -0.000002547 -0.000000091 0.000000967 0.000001060 -0.000000372 0.000000719 -0.000002259 -0.000001548 -0.000000845 0.000002003 -0.000002720 0.000001352 -0.000003015 -0.000000618 -0.000004614 -0.000004459 -0.000002565 -0.000001132 -0.000000007 0.000002054 0.000000094 0.000001645 -0.000001290 -0.000000007 -0.000001547 -0.000001655 -0.000009163 -0.000009360 0.000005344 -0.000001933 -0.000005159 0.000000401 0.000000205 0.000002133 0.000001283 0.000006302 -0.000000257 -0.000000157 -0.000000487 0.000002997 0.000002406 0.000000745 0.000001082 0.000000421 0.000001175 -0.000001274 0.000000053 0.000000800 -0.000000102 0.000000463 0.000000544 -0.000000239 -0.000000278 -0.000000559 -0.000001148 0.000000595 -0.000000664 0.000000557 -0.000000495 -0.000001060 -0.000000362 0.000000055 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-ALPEDRETE PAULAPLA Optimization bitertanol_RS CONF2 gas EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RS CONF2 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 16 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 15.9949146 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 0 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 5.6000000 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/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF2/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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.424 0.9647 1.4131 1.3815 1.3625 1.4603 1.3542 1.3212 1.3201 1.3626 1.5582 1.5406 1.5395 1.5417 1.5422 1.0937 1.0894 1.0933 1.0931 1.0948 1.0936 1.0938 1.0908 1.0911 1.0935 1.0946 1.3955 1.3938 1.0771 1.3874 1.0834 1.3946 1.0815 1.0793 1.404 1.3989 1.4833 1.0839 1.0839 1.4028 1.4027 1.3924 1.0842 1.3925 1.0843 1.3943 1.0844 1.3942 1.0844 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.5299 120.5055 120.2764 109.5179 130.201 102.4328 102.9883 109.8346 112.5787 106.8474 109.5038 108.8534 109.1284 112.9305 109.4293 105.1986 115.4292 107.0839 105.9896 110.9959 106.8208 111.7521 111.3789 104.9452 111.0353 112.3843 109.8412 111.5352 107.0521 108.2206 107.5927 109.5422 111.553 112.1657 107.1022 108.0991 108.1909 111.0248 110.2209 111.0992 108.5401 107.9799 107.8681 115.1469 124.619 120.234 110.0886 122.5799 127.3234 119.911 118.9444 121.143 119.0235 121.563 119.4083 114.9721 121.6824 123.3454 117.6581 121.1145 121.2272 121.2273 119.168 119.5925 121.944 118.5494 119.5011 120.8835 120.8872 118.2293 120.8933 119.4458 119.6439 120.9057 119.4589 119.6192 120.2617 119.6752 120.06 120.2478 119.691 120.0586 119.4619 120.2691 120.269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 72.2208 -57.8409 -171.326 -78.8076 159.596 37.9709 -169.2577 10.8712 179.2438 -0.0409 121.7874 -119.3244 0.9045 -59.0953 59.793 -179.9782 -0.0853 178.9435 -179.2765 -0.2478 0.1558 -179.9529 0.1671 -178.8037 -0.2073 179.9034 177.4751 -55.5782 62.1461 -60.2233 66.7234 -175.5523 59.5601 -173.4932 -55.7689 72.0592 -168.8785 -49.6804 -52.05 67.0124 -173.7896 -171.2781 -52.2157 66.9823 176.7621 58.3566 -63.2008 -60.7499 -179.1554 59.2872 58.3084 -60.0971 178.3455 -58.6302 -178.9348 61.5533 -177.1866 62.5087 -57.0031 63.3513 -56.9534 -176.4652 50.4278 -70.9262 172.5049 -78.267 160.379 43.8101 163.3984 42.0444 -74.5245 179.8246 -0.6278 -0.2982 179.2494 -179.5901 1.2417 0.545 -178.6232 -0.0839 178.6419 -179.6213 -0.8955 -0.4256 178.7158 178.7608 -2.0978 0.2042 -178.5162 -179.9826 1.297 0.0534 -179.08 -179.7596 1.107 -138.7995 41.1711 41.007 -139.0224 -179.9218 1.5826 0.1068 -178.3889 -179.9578 1.5116 0.0136 -178.517 -0.1429 -179.5077 178.3498 -1.015 -0.0986 -179.5094 178.4296 -0.9811 0.0563 -179.9193 179.4186 -0.557 0.0633 -179.9611 179.4719 -0.5525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00155 0.00286 0.00305 0.00366 0.00383 0.00547 0.00666 0.00751 0.01056 0.01494 0.01607 0.01709 0.01730 0.01770 0.01803 0.02123 0.02184 0.02297 0.02320 0.02354 0.02458 0.02481 0.02606 0.02623 0.02780 0.02797 0.02868 0.02882 0.03184 0.03691 0.04312 0.04489 0.04522 0.04531 0.04628 0.04692 0.04715 0.04723 0.05062 0.05123 0.05634 0.05795 0.06274 0.06982 0.07184 0.07222 0.08149 0.10744 0.11010 0.11137 0.11581 0.11631 0.11827 0.11886 0.11944 0.12038 0.12120 0.12260 0.12571 0.12694 0.12908 0.13244 0.14018 0.14212 0.14461 0.14782 0.15670 0.16097 0.16674 0.17556 0.17690 0.18227 0.18463 0.18605 0.19368 0.19467 0.19500 0.19542 0.19595 0.20911 0.20975 0.21375 0.22768 0.23085 0.23793 0.25567 0.27090 0.27251 0.27619 0.28299 0.29341 0.29643 0.30706 0.31462 0.32609 0.32750 0.32917 0.33059 0.33119 0.33172 0.33447 0.33477 0.34003 0.34030 0.34171 0.34348 0.35145 0.35289 0.35496 0.35527 0.35618 0.35725 0.35739 0.35880 0.36023 0.36033 0.36165 0.36706 0.36976 0.37549 0.38231 0.40380 0.41003 0.41178 0.41338 0.42820 0.45585 0.45923 0.45962 0.46203 0.46597 0.50072 0.50348 0.51019 0.52197 0.57233 0.60227 Angle between quadratic step and forces= 77.01 degrees. 1 2 0.00095843 0.00000046 0.00000028 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 2.69095 1.82304 2.67038 2.61058 2.57484 2.75956 2.55902 2.49672 2.49457 2.57492 2.94457 2.91129 2.90915 2.91336 2.91434 2.06682 2.05865 2.06608 2.06573 2.06890 2.06664 2.06706 2.06127 2.06194 2.06640 2.06848 2.63716 2.63384 2.03546 2.62177 2.04727 2.63537 2.04365 2.03957 2.65313 2.64361 2.80301 2.04821 2.04830 2.65082 2.65080 2.63132 2.04887 2.63142 2.04905 2.63480 2.04916 2.63474 2.04922 2.04851 1.87675 2.10322 2.09922 1.91145 2.27244 1.78779 1.79748 1.91698 1.96487 1.86484 1.91120 1.89985 1.90465 1.97101 1.90990 1.83606 2.01462 1.86897 1.84987 1.93724 1.86438 1.95044 1.94393 1.83164 1.93793 1.96148 1.91709 1.94666 1.86841 1.88881 1.87785 1.91187 1.94697 1.95766 1.86929 1.88668 1.88829 1.93775 1.92372 1.93905 1.89438 1.88461 1.88265 2.00969 2.17501 2.09848 1.92141 2.13942 2.22221 2.09284 2.07597 2.11434 2.07735 2.12167 2.08407 2.00664 2.12376 2.15278 2.05352 2.11385 2.11581 2.11582 2.07987 2.08728 2.12832 2.06908 2.08569 2.10981 2.10988 2.06349 2.10999 2.08472 2.08818 2.11020 2.08495 2.08775 2.09896 2.08873 2.09544 2.09872 2.08900 2.09542 2.08500 2.09909 2.09909 1.26049 -1.00951 -2.99020 -1.37545 2.78548 0.66272 -2.95410 0.18974 3.12839 -0.00071 2.12559 -2.08260 0.01579 -1.03141 1.04358 -3.14121 -0.00149 3.12315 -3.12897 -0.00432 0.00272 -3.14077 0.00292 -3.12071 -0.00362 3.13991 3.09752 -0.97002 1.08465 -1.05110 1.16454 -3.06397 1.03952 -3.02803 -0.97335 1.25767 -2.94749 -0.86709 -0.90844 1.16959 -3.03320 -2.98937 -0.91134 1.16906 3.08508 1.01851 -1.10306 -1.06029 -3.12685 1.03476 1.01767 -1.04889 3.11272 -1.02329 -3.12300 1.07431 -3.09249 1.09098 -0.99489 1.10569 -0.99402 -3.07990 0.88013 -1.23790 3.01078 -1.36602 2.79914 0.76463 2.85184 0.73381 -1.30070 3.13853 -0.01096 -0.00520 3.12849 -3.13444 0.02167 0.00951 -3.11756 -0.00146 3.11789 -3.13498 -0.01563 -0.00743 3.11918 3.11996 -0.03661 0.00356 -3.11570 -3.14129 0.02264 0.00093 -3.12554 -3.13740 0.01932 -2.42251 0.71857 0.71571 -2.42640 -3.14023 0.02762 0.00186 -3.11347 -3.14086 0.02638 0.00024 -3.11571 -0.00249 -3.13300 3.11279 -0.01772 -0.00172 -3.13303 3.11418 -0.01712 0.00098 -3.14018 3.13145 -0.00972 0.00110 -3.14091 3.13238 -0.00964 -0.00004 0.00000 -0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00002 -0.00008 -0.00012 -0.00015 0.00013 0.00004 0.00008 0.00003 0.00002 0.00009 -0.00004 -0.00001 -0.00000 0.00009 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00005 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00006 0.00007 -0.00014 -0.00001 -0.00002 0.00000 -0.00016 -0.00001 0.00008 0.00003 0.00006 -0.00002 0.00003 0.00017 -0.00020 0.00003 0.00002 -0.00009 0.00000 0.00001 -0.00000 0.00001 0.00008 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00006 -0.00003 0.00008 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00011 -0.00007 -0.00004 -0.00003 0.00007 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00007 0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00173 0.00199 0.00186 -0.00054 -0.00048 -0.00058 0.00108 0.00119 -0.00031 0.00001 0.00052 0.00046 0.00056 0.00012 0.00006 0.00016 -0.00009 0.00004 0.00027 0.00040 0.00007 -0.00006 0.00012 -0.00001 -0.00013 0.00001 -0.00051 -0.00066 -0.00072 -0.00051 -0.00066 -0.00073 -0.00054 -0.00069 -0.00075 -0.00017 -0.00016 -0.00016 -0.00003 -0.00002 -0.00002 -0.00016 -0.00015 -0.00015 -0.00015 -0.00024 -0.00017 -0.00020 -0.00029 -0.00022 -0.00008 -0.00017 -0.00011 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00025 -0.00026 -0.00026 -0.00097 -0.00086 -0.00091 -0.00080 -0.00069 -0.00075 -0.00074 -0.00064 -0.00069 0.00013 0.00014 0.00002 0.00003 -0.00013 -0.00021 -0.00001 -0.00009 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00007 0.00007 -0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00018 0.00002 -0.00008 -0.00012 -0.00015 0.00013 0.00004 0.00008 0.00003 0.00002 0.00009 -0.00004 -0.00001 -0.00000 0.00009 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00005 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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11.770585 11.622549 10.245749 13.851482 13.908170 14.163357 11.612435 11.616047 8.331690 8.307776 11.426374 5.977100 5.975042 4.290849 4.290696 2.483881 2.483837 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3994144 0.1032559 0.0888186 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= 688 RedAO= T EigKep= 1.05D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.91D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01134537180 -1091.01134537 1 1.086340838489e+03 -6.786755896107e+03 2.485050445414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 730000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.69% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.47D+02 1.20D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 7.03D+01 1.58D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 6.31D-01 8.08D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 2.58D-03 4.20D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 6.05D-06 1.80D-04. 127 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 9.71D-09 9.61D-06. 43 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.28D-11 2.20D-07. 4 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.56D-14 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 894 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.494 3.278 255.310 -10.939 17.715 196.532 455.134 8.276 399.367 -23.752 45.232 337.530 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT191614.400S Fri Jul 2 07:45:49 2021 -4.14828505e-01 -1.34022436e+00 3.68207134e-01 3.54494186e+02 3.27786417e+00 2.55310488e+02 -1.09386072e+01 1.77145599e+01 1.96531969e+02 -4.4869 -2.0686 -0.0007 -0.0006 -0.0003 1.9717 11.8643 25.0531 30.3212 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 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF2/opt-b #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 bitertanol_RS CONF2 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 16 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 15.9949146 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 0 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 5.6000000 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 713 A 688 A 688 1084 713 90 90 2124.4057517661 48 48 48 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 -0.0524849347 0.000000 2.682975 0.000000 2.992050 2.368138 0.000000 4.267962 3.435413 1.362544 0.000000 4.337089 4.239629 2.191885 2.263247 0.000000 2.486910 3.146633 3.868041 4.740751 5.836749 0.000000 1.423988 2.374141 2.480478 3.527494 4.316114 1.558197 0.000000 2.422221 1.413105 1.460296 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3.515804 4.204464 2.750094 1.093617 2.723384 4.816082 6.460574 5.053573 5.742239 7.648153 6.901235 6.129608 6.702556 8.179126 9.359100 8.425415 10.568339 9.751398 10.750608 4.298062 4.244059 3.027734 2.596377 3.782151 0.000000 2.735313 3.169638 4.857099 6.012235 6.691887 2.191719 2.831716 3.579484 3.482603 1.093840 2.768461 4.143786 5.392077 4.296305 5.331074 6.941219 6.517778 5.561196 6.387905 7.887708 9.024693 8.259470 10.294760 9.630882 10.572326 3.794976 4.060434 3.757103 3.799196 4.344868 1.759562 0.000000 3.446500 2.494561 4.385267 5.295076 6.476012 2.196999 2.877268 2.945030 2.776467 1.090777 3.480856 3.059932 5.273627 3.350708 4.031751 6.415873 5.198751 4.462480 4.987462 6.536322 7.673857 6.918937 8.923610 8.283606 9.198741 3.866963 3.017052 2.537503 3.193471 3.762905 1.768322 1.769530 0.000000 2.559900 4.590525 5.121521 6.169413 6.624150 2.185043 2.714236 4.207089 3.469699 2.786738 1.091134 5.880268 5.476771 6.450664 6.837627 6.925304 8.567444 7.793578 8.116196 10.013090 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5.059963 5.791542 6.404848 6.997965 7.266588 4.554301 2.235015 3.936279 5.659143 4.844828 5.977929 5.652144 4.389871 6.775421 7.047570 6.576831 4.876473 4.417968 4.295356 0.000000 5.898758 5.329089 3.133166 2.099601 2.153670 6.717759 5.401002 4.475050 6.663624 7.652169 7.617934 5.555827 3.140211 6.822463 4.954142 1.079294 7.068534 7.475389 5.838861 8.148052 8.073011 9.467250 9.305801 10.538850 10.472375 5.004914 4.526443 6.426037 7.714324 6.147284 8.597427 7.976708 7.370614 7.893978 8.579239 7.303654 6.318175 4.169415 7.439808 4.063881 0.000000 6.840442 4.480215 6.398874 7.025733 7.705660 6.990917 6.761360 5.761500 7.399093 6.027208 8.344803 3.386440 6.869348 2.136666 3.872765 7.740715 2.156118 1.083865 3.385161 2.725556 3.958493 2.820724 4.928959 4.071018 4.980698 7.730395 5.901708 6.654788 7.975988 8.159851 6.603692 6.004749 5.055707 8.383650 8.746547 9.123332 6.048915 6.804711 2.476036 4.953803 8.491759 0.000000 7.147796 4.585336 5.026848 4.741158 6.129080 6.959342 6.436741 4.942422 6.663918 6.825352 8.483292 3.378455 5.859258 3.856875 2.136480 5.457420 2.150651 3.385493 1.083911 2.721247 2.815641 3.956591 4.067191 4.927403 4.978227 6.950795 4.507273 5.695335 7.437775 6.944430 7.515127 7.319510 5.852192 8.906073 9.041740 8.830530 6.845888 6.470252 4.940050 2.443890 5.774157 4.288986 0.000000 8.835959 6.266299 6.800648 6.594033 7.414550 9.031791 8.394003 6.898709 8.934536 8.717967 10.539538 4.964237 7.290465 4.918612 4.063665 6.972788 2.717254 3.951355 2.815187 2.153734 1.084213 3.392321 2.146579 3.865731 3.395712 8.972091 6.690704 7.994355 9.714675 9.265529 9.438249 9.019920 7.710515 10.816839 11.131612 10.955617 8.398632 7.767349 5.896860 4.562917 7.183254 4.413823 2.418650 0.000000 8.729632 6.206733 7.972796 8.310427 9.411559 8.328601 8.348871 7.265499 8.344662 7.361197 9.755994 4.967444 8.687545 4.061077 4.932208 9.152149 2.717572 2.816307 3.949377 2.153947 3.392524 1.084313 3.865571 2.146448 3.395542 9.261005 7.065257 7.421955 8.756196 9.113743 7.701937 7.601640 6.301691 10.000046 9.994324 10.513585 8.022095 8.818780 4.601493 5.901736 9.751051 2.424935 4.413579 4.291972 0.000000 11.228633 8.615044 9.260003 9.001981 9.822727 11.300390 10.779199 9.302180 11.122392 10.860192 12.826052 7.266759 9.746705 6.995989 6.421371 9.353811 4.656583 5.789908 5.076424 3.409501 2.147044 3.865817 1.084371 3.393255 2.152795 11.385985 9.030266 10.122814 11.808400 11.499083 11.475921 11.171733 9.805492 13.125280 13.338446 13.286740 10.736661 10.201807 7.893214 6.933692 9.460356 5.899449 4.588727 2.465603 4.949932 0.000000 11.143470 8.571533 10.154035 10.330767 11.404123 10.752307 10.747017 9.580747 10.665127 9.808219 12.195287 7.269014 10.829468 6.417417 7.007792 11.076781 4.656864 5.077535 5.788235 3.409775 3.866133 2.147286 3.393281 1.084401 2.152775 11.619259 9.318668 9.689356 11.045746 11.388724 10.101989 10.061284 8.745334 12.462483 12.411543 12.930775 10.441202 11.018611 6.971081 7.886380 11.535792 4.592696 5.898837 4.950123 2.465572 4.292747 0.000000 12.226926 9.570904 10.700447 10.629434 11.590708 12.046144 11.793405 10.438217 11.877306 11.331052 13.556234 8.193775 11.286310 7.591730 7.599863 11.173894 5.382627 6.225305 6.223898 3.899340 3.399611 3.399516 2.154724 2.154693 1.084027 12.542000 10.144561 10.854768 12.396693 12.433215 11.770585 11.622549 10.245749 13.851482 13.908170 14.163357 11.612435 11.616047 8.331690 8.307776 11.426374 5.977100 5.975042 4.290849 4.290696 2.483881 2.483837 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3994144 0.1032559 0.0888186 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= 688 RedAO= T EigKep= 1.05D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.91D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01134537171 -1091.01134537169 0.000000000019 -1091.01134537 2 1.086340838461e+03 -6.786755896864e+03 2.485050446200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. PT1796.100S Fri Jul 2 07:49:46 2021 GINC-ALPEDRETE PAULAPLA 02-Jul-2021 0 Wavefunction bitertanol_RS CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0113454 RMSD=4.566e-09 Dipole=-0.3834745,1.3540465,-0.3512364 Quadrupole=3.4188387,-2.5942416,-0.8245971,7.369139,-3.3076711,5.8800891 PG=C01 [X(C20H23N3O2)] 0 3.9743065129 0.2806595435 1.4092745896 0 1.3889168747 0.2824739749 0.6922586704 0 2.3498929755 -1.7354870094 -0.0903238065 0 2.0478044016 -2.5456909431 -1.143337736 0 2.6230373046 -3.7734905818 0.6688166518 0 3.8467168257 1.8008295308 -0.554783346 0 3.6649484237 0.3647077581 0.0218393469 0 2.2899707131 -0.2838510238 -0.2373878023 0 3.5554676171 1.7974460993 -2.067585371 0 2.9432884924 2.8355628538 0.1402495228 0 5.322288715 2.1881606692 -0.332389815 0 0.027025923 0.2389838259 0.4646912671 0 2.6913126998 -2.492308979 0.9794605703 0 -0.7428615225 1.0265972643 1.321682228 0 -0.585573287 -0.5200055651 -0.5309237316 0 2.2293520627 -3.7518019875 -0.635480571 0 -2.76878002 0.3126901826 0.1807961113 0 -2.122460044 1.0594481811 1.1786782983 0 -1.9730254088 -0.4699893858 -0.6625430323 0 -4.2439016989 0.3499688998 0.0299088668 0 -4.96996139 -0.8197384011 -0.2390475366 0 -4.9501007895 1.555716246 0.152965355 0 -6.3545602092 -0.7847171011 -0.3823323524 0 -6.335011916 1.5910156217 0.0122515321 0 -7.0436860409 0.4208307889 -0.2567572359 0 4.3988547127 -0.2762509473 -0.4749172368 0 1.9671184027 -0.118623756 -1.2646349029 0 2.4907297398 1.6798254188 -2.2863389165 0 3.8702394906 2.7470636636 -2.5081509508 0 4.1005579729 0.9981176503 -2.5799981019 0 3.1516176488 3.8313059555 -0.2611143964 0 3.1334157484 2.876375604 1.2166660714 0 1.8838746445 2.6242197465 -0.0106483559 0 5.5807366143 2.1533958565 0.7271238832 0 5.5072291889 3.2004050875 -0.7023608112 0 5.9930832808 1.5076494009 -0.8663136633 0 3.2654839893 0.7221663417 1.8922975485 0 2.9859146212 -2.0638313009 1.9227542654 0 -0.2460544292 1.5986483055 2.0960405971 0 -0.0119394105 -1.1546825728 -1.1924918908 0 2.0716248162 -4.6436641729 -1.2224892894 0 -2.7105614027 1.6578485017 1.8648398381 0 -2.4395318076 -1.0468160892 -1.4527998929 0 -4.4470690663 -1.7667221658 -0.3120125317 0 -4.4064843483 2.4757465116 0.3367048598 0 -6.8969810497 -1.70217164 -0.5821272677 0 -6.8602650171 2.5353326657 0.1033523505 0 -8.1217505255 0.4480187755 -0.3669901878 Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF2/opt-b #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 bitertanol_RS CONF2 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 16 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 15.9949146 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 0 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 5.6000000 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 713 A 688 A 688 1084 713 90 90 2124.4057517661 48 48 48 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 -0.0524849347 0.000000 2.682975 0.000000 2.992050 2.368138 0.000000 4.267962 3.435413 1.362544 0.000000 4.337089 4.239629 2.191885 2.263247 0.000000 2.486910 3.146633 3.868041 4.740751 5.836749 0.000000 1.423988 2.374141 2.480478 3.527494 4.316114 1.558197 0.000000 2.422221 1.413105 1.460296 2.448532 3.620735 2.621086 1.542203 0.000000 3.816362 3.821756 4.224286 4.689363 6.276357 1.540587 2.535827 3.046786 0.000000 3.033307 3.039580 4.615168 5.604229 6.637886 1.539457 2.576808 3.209389 2.515350 0.000000 2.913591 4.489205 4.928361 5.812851 6.620397 1.541686 2.489425 3.913415 2.507034 2.510410 0.000000 4.058941 1.381458 3.098756 3.797857 4.783398 4.250733 3.666934 2.426353 4.614231 3.918172 5.698635 0.000000 3.085477 3.078659 1.354173 2.218834 1.320071 4.703180 3.166631 2.553249 5.332284 5.399443 5.527186 3.850113 0.000000 4.776586 2.344008 4.380411 5.159979 5.898843 5.018445 4.642895 3.653224 5.527836 4.272686 6.393061 1.395527 4.928830 0.000000 5.019755 2.457389 3.207567 3.378332 4.724375 5.003203 4.376665 2.900118 4.987999 4.915606 6.502031 1.393769 4.112083 2.418443 0.000000 4.846301 4.329504 2.092188 1.321205 1.362589 5.783952 4.408929 3.491251 5.882488 6.671195 6.703826 4.689029 2.099468 5.957990 4.287102 0.000000 6.854152 4.189147 5.519905 5.755272 6.782826 6.820589 6.435902 5.110939 6.874287 6.244538 8.321427 2.811149 6.190194 2.432207 2.442605 6.493668 0.000000 6.150630 3.629058 5.424387 5.981630 6.792422 6.259841 5.942646 4.824857 6.581925 5.467607 7.679948 2.408989 5.985572 1.387379 2.789164 6.736287 1.403975 0.000000 6.342449 3.701938 4.540544 4.550470 5.814588 6.248010 5.740370 4.288186 6.138375 5.978402 7.771510 2.402812 5.342472 2.773125 1.394578 5.332073 1.398940 2.398251 0.000000 8.333451 5.672029 6.916770 7.024736 8.035295 8.240447 7.908868 6.569982 8.205171 7.605659 9.747934 4.294435 7.554958 3.792596 3.801941 7.692222 1.483287 2.514666 2.511713 0.000000 9.161210 6.520547 7.378413 7.283247 8.197713 9.203308 8.719670 7.279684 9.103634 8.724942 10.723180 5.156164 7.935829 4.869621 4.404304 7.783590 2.510749 3.694530 3.046851 1.402753 0.000000 9.102150 6.488076 8.011312 8.214172 9.274641 8.828646 8.697975 7.480309 8.793974 7.996484 10.303278 5.157785 8.686818 4.398492 4.881130 8.963032 2.510786 3.048593 3.692088 1.402743 2.407666 0.000000 10.537095 7.890189 8.761092 8.618578 9.520238 10.525248 10.093319 8.660242 10.378646 9.991472 12.049452 6.518440 9.305814 6.138052 5.776968 9.085771 3.791996 4.873230 4.401752 2.431529 1.392433 2.781488 0.000000 10.485740 7.863445 9.300737 9.419094 10.462105 10.199664 10.074876 8.829936 10.108903 9.362272 11.677672 6.519833 9.954073 5.771076 6.148780 10.115018 3.792167 4.403261 4.871346 2.431718 2.781771 1.392489 2.408357 0.000000 11.144123 8.486964 9.639333 9.604243 10.578022 10.981534 10.712405 9.360240 10.840490 10.282422 12.491858 7.109749 10.236446 6.523712 6.532041 10.175634 4.298601 5.165924 5.164283 2.815314 2.416539 2.416389 1.394277 1.394244 0.000000 2.010117 3.276309 2.544706 3.335353 4.085626 2.150697 1.093716 2.122232 2.747383 3.490056 2.635597 4.501246 3.153066 5.600217 4.990699 4.100241 7.221620 6.859010 6.377585 8.680106 9.387530 9.547424 10.765828 10.905958 11.465830 0.000000 3.367198 2.079574 2.034642 2.431435 4.186468 2.778683 2.184320 1.089390 2.615130 3.413770 4.177021 2.623435 3.345864 3.917213 2.686201 3.696564 4.970316 4.907370 4.001338 6.361776 7.047444 7.256785 8.394788 8.571970 9.083030 2.561609 0.000000 4.220927 3.469672 4.062841 4.399730 6.203959 2.202641 2.904481 2.845089 1.093323 2.725595 3.477650 3.964092 5.302111 4.888828 4.169458 5.682977 5.968103 5.802821 5.213782 7.244914 8.130260 7.831447 9.377546 9.120588 9.829006 3.278479 2.133651 0.000000 4.630357 4.740652 5.315130 5.761704 7.359773 2.170612 3.481180 4.103664 1.093139 2.807329 2.674838 5.467956 6.403462 6.237654 5.868342 6.959501 7.565262 7.235551 6.920942 8.833295 9.798983 9.289739 11.024478 10.575256 11.383932 3.681563 3.657918 1.758194 0.000000 4.055241 4.309618 4.090953 4.340089 5.958700 2.193234 2.713028 3.226375 1.094813 3.480693 2.821448 5.141992 5.180617 6.219536 5.335094 5.462993 7.435025 7.270307 6.536083 8.767082 9.542482 9.470714 10.831331 10.769048 11.398460 2.478782 2.743876 1.772712 1.765509 0.000000 4.009253 4.075567 5.626821 6.531678 7.679655 2.166158 3.515804 4.204464 2.750094 1.093617 2.723384 4.816082 6.460574 5.053573 5.742239 7.648153 6.901235 6.129608 6.702556 8.179126 9.359100 8.425415 10.568339 9.751398 10.750608 4.298062 4.244059 3.027734 2.596377 3.782151 0.000000 2.735313 3.169638 4.857099 6.012235 6.691887 2.191719 2.831716 3.579484 3.482603 1.093840 2.768461 4.143786 5.392077 4.296305 5.331074 6.941219 6.517778 5.561196 6.387905 7.887708 9.024693 8.259470 10.294760 9.630882 10.572326 3.794976 4.060434 3.757103 3.799196 4.344868 1.759562 0.000000 3.446500 2.494561 4.385267 5.295076 6.476012 2.196999 2.877268 2.945030 2.776467 1.090777 3.480856 3.059932 5.273627 3.350708 4.031751 6.415873 5.198751 4.462480 4.987462 6.536322 7.673857 6.918937 8.923610 8.283606 9.198741 3.866963 3.017052 2.537503 3.193471 3.762905 1.768322 1.769530 0.000000 2.559900 4.590525 5.121521 6.169413 6.624150 2.185043 2.714236 4.207089 3.469699 2.786738 1.091134 5.880268 5.476771 6.450664 6.837627 6.925304 8.567444 7.793578 8.116196 10.013090 11.004101 10.563400 12.341585 11.950413 12.780683 2.957183 4.710352 4.342047 3.707458 3.802979 3.113297 2.598409 3.799049 0.000000 3.915836 5.236390 5.891213 6.721585 7.670327 2.176670 3.458272 4.765185 2.764327 2.723397 1.093490 6.337559 6.570000 6.919958 7.140944 7.686490 8.809721 8.144579 8.332322 10.185566 11.231551 10.620374 12.517414 11.972447 12.862740 3.656140 4.885129 3.731008 2.479139 3.217812 2.478233 3.069633 3.733518 1.773431 0.000000 3.280132 5.012839 4.938920 5.663174 6.450138 2.188583 2.741413 4.161498 2.732948 3.475309 1.094594 6.242990 5.505292 7.098710 6.892213 6.471537 8.904752 8.381224 8.210449 10.341146 11.224907 10.990656 12.567955 12.359642 13.096186 2.424264 4.360254 3.783199 2.956052 2.603457 3.720158 3.793404 4.343327 1.768067 1.768716 0.000000 0.964712 2.270446 3.287728 4.623496 4.703251 2.736704 1.945755 2.549364 4.113513 2.764042 3.365831 3.571993 3.390545 4.060186 4.716528 5.242101 6.285638 5.445452 5.948985 7.745831 8.645384 8.438952 9.999494 9.821354 10.535095 2.808037 3.515523 4.356416 4.881586 4.557952 3.783768 2.261534 3.024542 2.960818 4.230761 3.958120 0.000000 2.595615 3.093488 2.136543 3.242400 2.151040 4.670629 3.157905 2.884247 5.581815 5.213751 5.350117 4.022925 1.077119 4.880144 4.599941 3.156928 6.465198 6.033574 5.815082 7.853632 8.337693 8.900203 9.705361 10.192527 10.560147 3.307669 3.870559 5.654789 6.599974 5.558124 6.288830 4.992591 5.189447 5.093882 6.400034 5.438514 2.800155 0.000000 4.474393 2.525084 4.757688 5.738546 6.255280 4.880422 4.595744 3.926845 5.641531 3.940429 6.103380 2.141159 5.158566 1.083370 3.391889 6.497397 3.418478 2.157125 3.856355 4.670212 5.797976 5.089738 7.009751 6.435654 7.289081 5.630298 4.375077 5.167381 6.281824 6.412411 4.699480 3.718428 3.166470 6.011087 6.595222 6.907291 3.625001 4.887679 0.000000 4.971876 2.753198 2.670273 2.485933 4.155205 4.902137 4.159646 2.639955 4.712456 5.141170 6.353610 2.165659 3.716745 3.407829 1.081454 3.475439 3.411638 3.870287 2.143714 4.654862 5.059963 5.791542 6.404848 6.997965 7.266588 4.554301 2.235015 3.936279 5.659143 4.844828 5.977929 5.652144 4.389871 6.775421 7.047570 6.576831 4.876473 4.417968 4.295356 0.000000 5.898758 5.329089 3.133166 2.099601 2.153670 6.717759 5.401002 4.475050 6.663624 7.652169 7.617934 5.555827 3.140211 6.822463 4.954142 1.079294 7.068534 7.475389 5.838861 8.148052 8.073011 9.467250 9.305801 10.538850 10.472375 5.004914 4.526443 6.426037 7.714324 6.147284 8.597427 7.976708 7.370614 7.893978 8.579239 7.303654 6.318175 4.169415 7.439808 4.063881 0.000000 6.840442 4.480215 6.398874 7.025733 7.705660 6.990917 6.761360 5.761500 7.399093 6.027208 8.344803 3.386440 6.869348 2.136666 3.872765 7.740715 2.156118 1.083865 3.385161 2.725556 3.958493 2.820724 4.928959 4.071018 4.980698 7.730395 5.901708 6.654788 7.975988 8.159851 6.603692 6.004749 5.055707 8.383650 8.746547 9.123332 6.048915 6.804711 2.476036 4.953803 8.491759 0.000000 7.147796 4.585336 5.026848 4.741158 6.129080 6.959342 6.436741 4.942422 6.663918 6.825352 8.483292 3.378455 5.859258 3.856875 2.136480 5.457420 2.150651 3.385493 1.083911 2.721247 2.815641 3.956591 4.067191 4.927403 4.978227 6.950795 4.507273 5.695335 7.437775 6.944430 7.515127 7.319510 5.852192 8.906073 9.041740 8.830530 6.845888 6.470252 4.940050 2.443890 5.774157 4.288986 0.000000 8.835959 6.266299 6.800648 6.594033 7.414550 9.031791 8.394003 6.898709 8.934536 8.717967 10.539538 4.964237 7.290465 4.918612 4.063665 6.972788 2.717254 3.951355 2.815187 2.153734 1.084213 3.392321 2.146579 3.865731 3.395712 8.972091 6.690704 7.994355 9.714675 9.265529 9.438249 9.019920 7.710515 10.816839 11.131612 10.955617 8.398632 7.767349 5.896860 4.562917 7.183254 4.413823 2.418650 0.000000 8.729632 6.206733 7.972796 8.310427 9.411559 8.328601 8.348871 7.265499 8.344662 7.361197 9.755994 4.967444 8.687545 4.061077 4.932208 9.152149 2.717572 2.816307 3.949377 2.153947 3.392524 1.084313 3.865571 2.146448 3.395542 9.261005 7.065257 7.421955 8.756196 9.113743 7.701937 7.601640 6.301691 10.000046 9.994324 10.513585 8.022095 8.818780 4.601493 5.901736 9.751051 2.424935 4.413579 4.291972 0.000000 11.228633 8.615044 9.260003 9.001981 9.822727 11.300390 10.779199 9.302180 11.122392 10.860192 12.826052 7.266759 9.746705 6.995989 6.421371 9.353811 4.656583 5.789908 5.076424 3.409501 2.147044 3.865817 1.084371 3.393255 2.152795 11.385985 9.030266 10.122814 11.808400 11.499083 11.475921 11.171733 9.805492 13.125280 13.338446 13.286740 10.736661 10.201807 7.893214 6.933692 9.460356 5.899449 4.588727 2.465603 4.949932 0.000000 11.143470 8.571533 10.154035 10.330767 11.404123 10.752307 10.747017 9.580747 10.665127 9.808219 12.195287 7.269014 10.829468 6.417417 7.007792 11.076781 4.656864 5.077535 5.788235 3.409775 3.866133 2.147286 3.393281 1.084401 2.152775 11.619259 9.318668 9.689356 11.045746 11.388724 10.101989 10.061284 8.745334 12.462483 12.411543 12.930775 10.441202 11.018611 6.971081 7.886380 11.535792 4.592696 5.898837 4.950123 2.465572 4.292747 0.000000 12.226926 9.570904 10.700447 10.629434 11.590708 12.046144 11.793405 10.438217 11.877306 11.331052 13.556234 8.193775 11.286310 7.591730 7.599863 11.173894 5.382627 6.225305 6.223898 3.899340 3.399611 3.399516 2.154724 2.154693 1.084027 12.542000 10.144561 10.854768 12.396693 12.433215 11.770585 11.622549 10.245749 13.851482 13.908170 14.163357 11.612435 11.616047 8.331690 8.307776 11.426374 5.977100 5.975042 4.290849 4.290696 2.483881 2.483837 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3994144 0.1032559 0.0888186 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= 688 RedAO= T EigKep= 1.05D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.91D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01134537171 -1091.01134537174 -0.000000000029 -1091.01134537 2 1.086340838461e+03 -6.786755896864e+03 2.485050446200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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 4.7167 262.86 0.1414 0.000 88 91 -0.22597 90 91 0.36321 90 92 0.54431 -1090.83801031 2 Singlet-A 4.7505 260.99 0.4615 0.000 88 91 0.13067 90 91 0.59280 90 92 -0.33840 3 Singlet-A 4.8791 254.11 0.0027 0.000 89 91 -0.36770 90 93 0.58018 4 Singlet-A 5.2152 237.74 0.0010 0.000 90 94 0.69229 5 Singlet-A 5.4511 227.45 0.0043 0.000 89 91 -0.16783 90 93 -0.12024 90 95 0.62185 90 96 0.21306 6 Singlet-A 5.5455 223.58 0.0302 0.000 86 93 0.10114 87 93 -0.23531 88 91 0.10367 89 91 0.49253 90 93 0.32611 90 95 0.21064 7 Singlet-A 5.6911 217.86 0.0166 0.000 87 92 0.17303 88 91 0.35112 90 92 0.14184 90 95 -0.14195 90 96 0.47782 90 97 -0.13651 90 98 0.13153 8 Singlet-A 5.6926 217.80 0.0097 0.000 86 91 -0.14647 87 91 0.46655 87 92 0.14675 88 91 0.13146 89 92 0.11693 90 98 -0.41955 9 Singlet-A 5.7153 216.93 0.0091 0.000 87 92 -0.19736 88 91 -0.29307 89 92 0.41617 90 92 -0.12404 90 95 -0.11017 90 96 0.37271 90 97 -0.10438 10 Singlet-A 5.7241 216.60 0.0125 0.000 87 91 -0.10323 87 92 0.15327 88 91 0.22702 89 92 0.54478 90 96 -0.21735 90 98 0.17030 PT84383.700S Fri Jul 2 10:46:08 2021 GINC-ALPEDRETE PAULAPLA 02-Jul-2021 0 Electronic spectrum bitertanol_RSCONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0113454 RMSD=4.557e-09 PG=C01 [X(C20H23N3O2)] 0 3.9743065129 0.2806595435 1.4092745896 0 1.3889168747 0.2824739749 0.6922586704 0 2.3498929755 -1.7354870094 -0.0903238065 0 2.0478044016 -2.5456909431 -1.143337736 0 2.6230373046 -3.7734905818 0.6688166518 0 3.8467168257 1.8008295308 -0.554783346 0 3.6649484237 0.3647077581 0.0218393469 0 2.2899707131 -0.2838510238 -0.2373878023 0 3.5554676171 1.7974460993 -2.067585371 0 2.9432884924 2.8355628538 0.1402495228 0 5.322288715 2.1881606692 -0.332389815 0 0.027025923 0.2389838259 0.4646912671 0 2.6913126998 -2.492308979 0.9794605703 0 -0.7428615225 1.0265972643 1.321682228 0 -0.585573287 -0.5200055651 -0.5309237316 0 2.2293520627 -3.7518019875 -0.635480571 0 -2.76878002 0.3126901826 0.1807961113 0 -2.122460044 1.0594481811 1.1786782983 0 -1.9730254088 -0.4699893858 -0.6625430323 0 -4.2439016989 0.3499688998 0.0299088668 0 -4.96996139 -0.8197384011 -0.2390475366 0 -4.9501007895 1.555716246 0.152965355 0 -6.3545602092 -0.7847171011 -0.3823323524 0 -6.335011916 1.5910156217 0.0122515321 0 -7.0436860409 0.4208307889 -0.2567572359 0 4.3988547127 -0.2762509473 -0.4749172368 0 1.9671184027 -0.118623756 -1.2646349029 0 2.4907297398 1.6798254188 -2.2863389165 0 3.8702394906 2.7470636636 -2.5081509508 0 4.1005579729 0.9981176503 -2.5799981019 0 3.1516176488 3.8313059555 -0.2611143964 0 3.1334157484 2.876375604 1.2166660714 0 1.8838746445 2.6242197465 -0.0106483559 0 5.5807366143 2.1533958565 0.7271238832 0 5.5072291889 3.2004050875 -0.7023608112 0 5.9930832808 1.5076494009 -0.8663136633 0 3.2654839893 0.7221663417 1.8922975485 0 2.9859146212 -2.0638313009 1.9227542654 0 -0.2460544292 1.5986483055 2.0960405971 0 -0.0119394105 -1.1546825728 -1.1924918908 0 2.0716248162 -4.6436641729 -1.2224892894 0 -2.7105614027 1.6578485017 1.8648398381 0 -2.4395318076 -1.0468160892 -1.4527998929 0 -4.4470690663 -1.7667221658 -0.3120125317 0 -4.4064843483 2.4757465116 0.3367048598 0 -6.8969810497 -1.70217164 -0.5821272677 0 -6.8602650171 2.5353326657 0.1033523505 0 -8.1217505255 0.4480187755 -0.3669901878 Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF2/opt-b #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 bitertanol_RS CONF2 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 16 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 15.9949146 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 0 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 5.6000000 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 1332 A 1182 A 1182 1703 1332 90 90 2124.4057517661 48 48 48 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 -0.0524849347 0.000000 2.682975 0.000000 2.992050 2.368138 0.000000 4.267962 3.435413 1.362544 0.000000 4.337089 4.239629 2.191885 2.263247 0.000000 2.486910 3.146633 3.868041 4.740751 5.836749 0.000000 1.423988 2.374141 2.480478 3.527494 4.316114 1.558197 0.000000 2.422221 1.413105 1.460296 2.448532 3.620735 2.621086 1.542203 0.000000 3.816362 3.821756 4.224286 4.689363 6.276357 1.540587 2.535827 3.046786 0.000000 3.033307 3.039580 4.615168 5.604229 6.637886 1.539457 2.576808 3.209389 2.515350 0.000000 2.913591 4.489205 4.928361 5.812851 6.620397 1.541686 2.489425 3.913415 2.507034 2.510410 0.000000 4.058941 1.381458 3.098756 3.797857 4.783398 4.250733 3.666934 2.426353 4.614231 3.918172 5.698635 0.000000 3.085477 3.078659 1.354173 2.218834 1.320071 4.703180 3.166631 2.553249 5.332284 5.399443 5.527186 3.850113 0.000000 4.776586 2.344008 4.380411 5.159979 5.898843 5.018445 4.642895 3.653224 5.527836 4.272686 6.393061 1.395527 4.928830 0.000000 5.019755 2.457389 3.207567 3.378332 4.724375 5.003203 4.376665 2.900118 4.987999 4.915606 6.502031 1.393769 4.112083 2.418443 0.000000 4.846301 4.329504 2.092188 1.321205 1.362589 5.783952 4.408929 3.491251 5.882488 6.671195 6.703826 4.689029 2.099468 5.957990 4.287102 0.000000 6.854152 4.189147 5.519905 5.755272 6.782826 6.820589 6.435902 5.110939 6.874287 6.244538 8.321427 2.811149 6.190194 2.432207 2.442605 6.493668 0.000000 6.150630 3.629058 5.424387 5.981630 6.792422 6.259841 5.942646 4.824857 6.581925 5.467607 7.679948 2.408989 5.985572 1.387379 2.789164 6.736287 1.403975 0.000000 6.342449 3.701938 4.540544 4.550470 5.814588 6.248010 5.740370 4.288186 6.138375 5.978402 7.771510 2.402812 5.342472 2.773125 1.394578 5.332073 1.398940 2.398251 0.000000 8.333451 5.672029 6.916770 7.024736 8.035295 8.240447 7.908868 6.569982 8.205171 7.605659 9.747934 4.294435 7.554958 3.792596 3.801941 7.692222 1.483287 2.514666 2.511713 0.000000 9.161210 6.520547 7.378413 7.283247 8.197713 9.203308 8.719670 7.279684 9.103634 8.724942 10.723180 5.156164 7.935829 4.869621 4.404304 7.783590 2.510749 3.694530 3.046851 1.402753 0.000000 9.102150 6.488076 8.011312 8.214172 9.274641 8.828646 8.697975 7.480309 8.793974 7.996484 10.303278 5.157785 8.686818 4.398492 4.881130 8.963032 2.510786 3.048593 3.692088 1.402743 2.407666 0.000000 10.537095 7.890189 8.761092 8.618578 9.520238 10.525248 10.093319 8.660242 10.378646 9.991472 12.049452 6.518440 9.305814 6.138052 5.776968 9.085771 3.791996 4.873230 4.401752 2.431529 1.392433 2.781488 0.000000 10.485740 7.863445 9.300737 9.419094 10.462105 10.199664 10.074876 8.829936 10.108903 9.362272 11.677672 6.519833 9.954073 5.771076 6.148780 10.115018 3.792167 4.403261 4.871346 2.431718 2.781771 1.392489 2.408357 0.000000 11.144123 8.486964 9.639333 9.604243 10.578022 10.981534 10.712405 9.360240 10.840490 10.282422 12.491858 7.109749 10.236446 6.523712 6.532041 10.175634 4.298601 5.165924 5.164283 2.815314 2.416539 2.416389 1.394277 1.394244 0.000000 2.010117 3.276309 2.544706 3.335353 4.085626 2.150697 1.093716 2.122232 2.747383 3.490056 2.635597 4.501246 3.153066 5.600217 4.990699 4.100241 7.221620 6.859010 6.377585 8.680106 9.387530 9.547424 10.765828 10.905958 11.465830 0.000000 3.367198 2.079574 2.034642 2.431435 4.186468 2.778683 2.184320 1.089390 2.615130 3.413770 4.177021 2.623435 3.345864 3.917213 2.686201 3.696564 4.970316 4.907370 4.001338 6.361776 7.047444 7.256785 8.394788 8.571970 9.083030 2.561609 0.000000 4.220927 3.469672 4.062841 4.399730 6.203959 2.202641 2.904481 2.845089 1.093323 2.725595 3.477650 3.964092 5.302111 4.888828 4.169458 5.682977 5.968103 5.802821 5.213782 7.244914 8.130260 7.831447 9.377546 9.120588 9.829006 3.278479 2.133651 0.000000 4.630357 4.740652 5.315130 5.761704 7.359773 2.170612 3.481180 4.103664 1.093139 2.807329 2.674838 5.467956 6.403462 6.237654 5.868342 6.959501 7.565262 7.235551 6.920942 8.833295 9.798983 9.289739 11.024478 10.575256 11.383932 3.681563 3.657918 1.758194 0.000000 4.055241 4.309618 4.090953 4.340089 5.958700 2.193234 2.713028 3.226375 1.094813 3.480693 2.821448 5.141992 5.180617 6.219536 5.335094 5.462993 7.435025 7.270307 6.536083 8.767082 9.542482 9.470714 10.831331 10.769048 11.398460 2.478782 2.743876 1.772712 1.765509 0.000000 4.009253 4.075567 5.626821 6.531678 7.679655 2.166158 3.515804 4.204464 2.750094 1.093617 2.723384 4.816082 6.460574 5.053573 5.742239 7.648153 6.901235 6.129608 6.702556 8.179126 9.359100 8.425415 10.568339 9.751398 10.750608 4.298062 4.244059 3.027734 2.596377 3.782151 0.000000 2.735313 3.169638 4.857099 6.012235 6.691887 2.191719 2.831716 3.579484 3.482603 1.093840 2.768461 4.143786 5.392077 4.296305 5.331074 6.941219 6.517778 5.561196 6.387905 7.887708 9.024693 8.259470 10.294760 9.630882 10.572326 3.794976 4.060434 3.757103 3.799196 4.344868 1.759562 0.000000 3.446500 2.494561 4.385267 5.295076 6.476012 2.196999 2.877268 2.945030 2.776467 1.090777 3.480856 3.059932 5.273627 3.350708 4.031751 6.415873 5.198751 4.462480 4.987462 6.536322 7.673857 6.918937 8.923610 8.283606 9.198741 3.866963 3.017052 2.537503 3.193471 3.762905 1.768322 1.769530 0.000000 2.559900 4.590525 5.121521 6.169413 6.624150 2.185043 2.714236 4.207089 3.469699 2.786738 1.091134 5.880268 5.476771 6.450664 6.837627 6.925304 8.567444 7.793578 8.116196 10.013090 11.004101 10.563400 12.341585 11.950413 12.780683 2.957183 4.710352 4.342047 3.707458 3.802979 3.113297 2.598409 3.799049 0.000000 3.915836 5.236390 5.891213 6.721585 7.670327 2.176670 3.458272 4.765185 2.764327 2.723397 1.093490 6.337559 6.570000 6.919958 7.140944 7.686490 8.809721 8.144579 8.332322 10.185566 11.231551 10.620374 12.517414 11.972447 12.862740 3.656140 4.885129 3.731008 2.479139 3.217812 2.478233 3.069633 3.733518 1.773431 0.000000 3.280132 5.012839 4.938920 5.663174 6.450138 2.188583 2.741413 4.161498 2.732948 3.475309 1.094594 6.242990 5.505292 7.098710 6.892213 6.471537 8.904752 8.381224 8.210449 10.341146 11.224907 10.990656 12.567955 12.359642 13.096186 2.424264 4.360254 3.783199 2.956052 2.603457 3.720158 3.793404 4.343327 1.768067 1.768716 0.000000 0.964712 2.270446 3.287728 4.623496 4.703251 2.736704 1.945755 2.549364 4.113513 2.764042 3.365831 3.571993 3.390545 4.060186 4.716528 5.242101 6.285638 5.445452 5.948985 7.745831 8.645384 8.438952 9.999494 9.821354 10.535095 2.808037 3.515523 4.356416 4.881586 4.557952 3.783768 2.261534 3.024542 2.960818 4.230761 3.958120 0.000000 2.595615 3.093488 2.136543 3.242400 2.151040 4.670629 3.157905 2.884247 5.581815 5.213751 5.350117 4.022925 1.077119 4.880144 4.599941 3.156928 6.465198 6.033574 5.815082 7.853632 8.337693 8.900203 9.705361 10.192527 10.560147 3.307669 3.870559 5.654789 6.599974 5.558124 6.288830 4.992591 5.189447 5.093882 6.400034 5.438514 2.800155 0.000000 4.474393 2.525084 4.757688 5.738546 6.255280 4.880422 4.595744 3.926845 5.641531 3.940429 6.103380 2.141159 5.158566 1.083370 3.391889 6.497397 3.418478 2.157125 3.856355 4.670212 5.797976 5.089738 7.009751 6.435654 7.289081 5.630298 4.375077 5.167381 6.281824 6.412411 4.699480 3.718428 3.166470 6.011087 6.595222 6.907291 3.625001 4.887679 0.000000 4.971876 2.753198 2.670273 2.485933 4.155205 4.902137 4.159646 2.639955 4.712456 5.141170 6.353610 2.165659 3.716745 3.407829 1.081454 3.475439 3.411638 3.870287 2.143714 4.654862 5.059963 5.791542 6.404848 6.997965 7.266588 4.554301 2.235015 3.936279 5.659143 4.844828 5.977929 5.652144 4.389871 6.775421 7.047570 6.576831 4.876473 4.417968 4.295356 0.000000 5.898758 5.329089 3.133166 2.099601 2.153670 6.717759 5.401002 4.475050 6.663624 7.652169 7.617934 5.555827 3.140211 6.822463 4.954142 1.079294 7.068534 7.475389 5.838861 8.148052 8.073011 9.467250 9.305801 10.538850 10.472375 5.004914 4.526443 6.426037 7.714324 6.147284 8.597427 7.976708 7.370614 7.893978 8.579239 7.303654 6.318175 4.169415 7.439808 4.063881 0.000000 6.840442 4.480215 6.398874 7.025733 7.705660 6.990917 6.761360 5.761500 7.399093 6.027208 8.344803 3.386440 6.869348 2.136666 3.872765 7.740715 2.156118 1.083865 3.385161 2.725556 3.958493 2.820724 4.928959 4.071018 4.980698 7.730395 5.901708 6.654788 7.975988 8.159851 6.603692 6.004749 5.055707 8.383650 8.746547 9.123332 6.048915 6.804711 2.476036 4.953803 8.491759 0.000000 7.147796 4.585336 5.026848 4.741158 6.129080 6.959342 6.436741 4.942422 6.663918 6.825352 8.483292 3.378455 5.859258 3.856875 2.136480 5.457420 2.150651 3.385493 1.083911 2.721247 2.815641 3.956591 4.067191 4.927403 4.978227 6.950795 4.507273 5.695335 7.437775 6.944430 7.515127 7.319510 5.852192 8.906073 9.041740 8.830530 6.845888 6.470252 4.940050 2.443890 5.774157 4.288986 0.000000 8.835959 6.266299 6.800648 6.594033 7.414550 9.031791 8.394003 6.898709 8.934536 8.717967 10.539538 4.964237 7.290465 4.918612 4.063665 6.972788 2.717254 3.951355 2.815187 2.153734 1.084213 3.392321 2.146579 3.865731 3.395712 8.972091 6.690704 7.994355 9.714675 9.265529 9.438249 9.019920 7.710515 10.816839 11.131612 10.955617 8.398632 7.767349 5.896860 4.562917 7.183254 4.413823 2.418650 0.000000 8.729632 6.206733 7.972796 8.310427 9.411559 8.328601 8.348871 7.265499 8.344662 7.361197 9.755994 4.967444 8.687545 4.061077 4.932208 9.152149 2.717572 2.816307 3.949377 2.153947 3.392524 1.084313 3.865571 2.146448 3.395542 9.261005 7.065257 7.421955 8.756196 9.113743 7.701937 7.601640 6.301691 10.000046 9.994324 10.513585 8.022095 8.818780 4.601493 5.901736 9.751051 2.424935 4.413579 4.291972 0.000000 11.228633 8.615044 9.260003 9.001981 9.822727 11.300390 10.779199 9.302180 11.122392 10.860192 12.826052 7.266759 9.746705 6.995989 6.421371 9.353811 4.656583 5.789908 5.076424 3.409501 2.147044 3.865817 1.084371 3.393255 2.152795 11.385985 9.030266 10.122814 11.808400 11.499083 11.475921 11.171733 9.805492 13.125280 13.338446 13.286740 10.736661 10.201807 7.893214 6.933692 9.460356 5.899449 4.588727 2.465603 4.949932 0.000000 11.143470 8.571533 10.154035 10.330767 11.404123 10.752307 10.747017 9.580747 10.665127 9.808219 12.195287 7.269014 10.829468 6.417417 7.007792 11.076781 4.656864 5.077535 5.788235 3.409775 3.866133 2.147286 3.393281 1.084401 2.152775 11.619259 9.318668 9.689356 11.045746 11.388724 10.101989 10.061284 8.745334 12.462483 12.411543 12.930775 10.441202 11.018611 6.971081 7.886380 11.535792 4.592696 5.898837 4.950123 2.465572 4.292747 0.000000 12.226926 9.570904 10.700447 10.629434 11.590708 12.046144 11.793405 10.438217 11.877306 11.331052 13.556234 8.193775 11.286310 7.591730 7.599863 11.173894 5.382627 6.225305 6.223898 3.899340 3.399611 3.399516 2.154724 2.154693 1.084027 12.542000 10.144561 10.854768 12.396693 12.433215 11.770585 11.622549 10.245749 13.851482 13.908170 14.163357 11.612435 11.616047 8.331690 8.307776 11.426374 5.977100 5.975042 4.290849 4.290696 2.483881 2.483837 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3994144 0.1032559 0.0888186 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= 1182 RedAO= T EigKep= 1.18D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.92D-07 NBFU= 1177 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= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01786624008 -1091.08575120728 -0.067884967200 -1091.08573346547 0.000017741806 -1091.08602055051 -0.000287085031 -1091.08606964500 -0.000049094491 -1091.08607728695 -0.000007641950 -1091.08607785157 -0.000000564626 -1091.08607791391 -0.000000062333 -1091.08607791852 -0.000000004610 -1091.08607791924 -0.000000000723 -1091.08607791926 -0.000000000025 -1091.08607791922 0.000000000044 -1091.08607792 12 1.085989686613e+03 -6.786825444310e+03 2.485396412947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1836679504 LenY= 1834903948 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. PT61073.700S Fri Jul 2 12:53:55 2021 GINC-ALPEDRETE PAULAPLA 02-Jul-2021 0 Single Point bitertanol_RS CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0860779 RMSD=7.241e-09 Dipole=-0.3302665,1.3314959,-0.3178815 Quadrupole=3.3251998,-2.6856507,-0.6395491,7.2482562,-3.0743428,5.6108692 PG=C01 [X(C20H23N3O2)] 0 3.9743065129 0.2806595435 1.4092745896 0 1.3889168747 0.2824739749 0.6922586704 0 2.3498929755 -1.7354870094 -0.0903238065 0 2.0478044016 -2.5456909431 -1.143337736 0 2.6230373046 -3.7734905818 0.6688166518 0 3.8467168257 1.8008295308 -0.554783346 0 3.6649484237 0.3647077581 0.0218393469 0 2.2899707131 -0.2838510238 -0.2373878023 0 3.5554676171 1.7974460993 -2.067585371 0 2.9432884924 2.8355628538 0.1402495228 0 5.322288715 2.1881606692 -0.332389815 0 0.027025923 0.2389838259 0.4646912671 0 2.6913126998 -2.492308979 0.9794605703 0 -0.7428615225 1.0265972643 1.321682228 0 -0.585573287 -0.5200055651 -0.5309237316 0 2.2293520627 -3.7518019875 -0.635480571 0 -2.76878002 0.3126901826 0.1807961113 0 -2.122460044 1.0594481811 1.1786782983 0 -1.9730254088 -0.4699893858 -0.6625430323 0 -4.2439016989 0.3499688998 0.0299088668 0 -4.96996139 -0.8197384011 -0.2390475366 0 -4.9501007895 1.555716246 0.152965355 0 -6.3545602092 -0.7847171011 -0.3823323524 0 -6.335011916 1.5910156217 0.0122515321 0 -7.0436860409 0.4208307889 -0.2567572359 0 4.3988547127 -0.2762509473 -0.4749172368 0 1.9671184027 -0.118623756 -1.2646349029 0 2.4907297398 1.6798254188 -2.2863389165 0 3.8702394906 2.7470636636 -2.5081509508 0 4.1005579729 0.9981176503 -2.5799981019 0 3.1516176488 3.8313059555 -0.2611143964 0 3.1334157484 2.876375604 1.2166660714 0 1.8838746445 2.6242197465 -0.0106483559 0 5.5807366143 2.1533958565 0.7271238832 0 5.5072291889 3.2004050875 -0.7023608112 0 5.9930832808 1.5076494009 -0.8663136633 0 3.2654839893 0.7221663417 1.8922975485 0 2.9859146212 -2.0638313009 1.9227542654 0 -0.2460544292 1.5986483055 2.0960405971 0 -0.0119394105 -1.1546825728 -1.1924918908 0 2.0716248162 -4.6436641729 -1.2224892894 0 -2.7105614027 1.6578485017 1.8648398381 0 -2.4395318076 -1.0468160892 -1.4527998929 0 -4.4470690663 -1.7667221658 -0.3120125317 0 -4.4064843483 2.4757465116 0.3367048598 0 -6.8969810497 -1.70217164 -0.5821272677 0 -6.8602650171 2.5353326657 0.1033523505 0 -8.1217505255 0.4480187755 -0.3669901878