Gaussian 16 GINC-BELVIS1 PAULAPLA Optimization imibenconazole_trans CONF107 gas EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568316/Gau-12464.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568316/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF107 #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 imibenconazole_trans CONF107 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7243 1.7277 1.7253 1.8225 1.7503 1.3351 1.4365 1.3412 1.2617 1.3912 1.3106 1.3064 1.3486 1.5194 1.0916 1.0891 1.4966 1.0901 1.09 1.3897 1.3909 1.3859 1.0836 1.3841 1.0817 1.3953 1.3954 1.385 1.0811 1.3865 1.0813 1.0794 1.3843 1.3836 1.0828 1.3848 1.0807 1.3851 1.0808 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 103.1632 120.5186 109.6939 129.6826 123.1565 102.657 102.7448 111.6457 108.1172 109.8149 108.8495 110.4551 107.8471 112.8086 106.937 105.2502 112.0356 111.3202 108.1117 122.7543 111.1544 126.0736 120.6602 120.6253 118.7136 121.0938 119.9484 118.9577 120.8627 119.5457 119.5916 120.4099 121.5961 117.8448 119.1923 120.5019 120.3056 119.4399 120.3346 120.2253 110.0993 123.2318 126.6689 119.5676 118.8649 121.5494 121.267 118.9242 119.8085 119.6319 119.6702 120.6975 119.2095 120.0894 120.701 119.5162 120.0608 120.4229 119.372 120.0163 120.6115 114.801 121.8637 123.3352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 100.4811 -23.1283 -137.9536 -4.4455 177.0007 177.182 0.5593 -63.8592 176.4335 59.0045 112.0079 -7.6995 -125.1285 -0.6789 179.3563 -176.8978 3.1373 172.5113 -9.1574 120.8656 -63.6711 -0.2787 179.6803 0.4669 -179.5697 -0.1124 179.9293 -59.4369 122.0678 59.8376 -118.6577 178.0653 -0.43 95.1052 -84.5349 -144.1544 36.2056 -22.9578 157.4022 -179.5643 0.5042 0.0826 -179.849 179.5541 -0.3709 -0.0928 179.9821 0.0296 -179.8126 179.9618 0.1196 -0.0091 179.8091 179.9159 -0.2659 -5.5435 176.0212 178.8264 0.3911 -175.7152 4.4714 -0.1399 -179.9533 -179.9108 -0.1344 -0.0683 179.7081 179.9008 0.1245 0.0825 -179.6939 -178.9297 0.9823 -0.4836 179.4283 -0.0123 -179.9825 179.7995 -0.1707 -179.8078 0.3206 0.2808 -179.5907 -179.9484 -0.0777 0.0217 179.8924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2624.7057066006 38 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= 660 RedAO= T EigKep= 1.16D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.87D-07 NBFU= 657 Berny optimization. local minimum Step number 19 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00424 0.00654 0.01081 0.01311 0.01699 0.01809 0.01951 0.02110 0.02183 0.02203 0.02240 0.02250 0.02256 0.02267 0.02279 0.02279 0.02281 0.02285 0.02287 0.02291 0.02294 0.02297 0.02308 0.02417 0.02613 0.02630 0.02750 0.03290 0.04883 0.05735 0.06009 0.06440 0.06745 0.08553 0.10012 0.11418 0.13711 0.14153 0.15588 0.15957 0.15991 0.15996 0.15999 0.16003 0.16005 0.16009 0.16014 0.17825 0.19433 0.22012 0.22247 0.22485 0.23064 0.23419 0.23878 0.24049 0.24416 0.24773 0.24884 0.24996 0.25000 0.25272 0.25380 0.25848 0.28098 0.28205 0.30320 0.30778 0.31249 0.32862 0.32953 0.33483 0.34662 0.34773 0.34854 0.34970 0.35578 0.35755 0.35849 0.35866 0.35903 0.35911 0.36080 0.36189 0.36266 0.38511 0.42345 0.43034 0.43338 0.43452 0.43591 0.46616 0.47212 0.47548 0.47820 0.48042 0.48108 0.48320 0.48437 0.49523 0.53017 0.53814 0.57546 0.61980 0.67567 0.82308 0.87534 -4.11205842e-09 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 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 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 3.31605 3.32554 3.32032 3.49597 3.35001 2.56603 2.74399 2.55566 2.39748 2.65411 2.49999 2.49248 2.57274 2.89195 2.06339 2.05923 2.84137 2.05847 2.06244 2.64432 2.63817 2.62789 2.05079 2.63156 2.04397 2.65197 2.65044 2.63228 2.04539 2.62686 2.04538 2.03985 2.62791 2.62673 2.04693 2.62779 2.04313 2.62891 2.04487 2.03929 1.78335 2.10785 1.91139 2.26219 2.15059 1.78809 1.79421 1.96073 1.87897 1.90586 1.90757 1.91249 1.89701 1.99047 1.86101 1.80420 1.95457 1.94576 1.89925 2.12817 1.96162 2.19316 2.10357 2.10705 2.07256 2.11322 2.09068 2.07928 2.11055 2.08612 2.08619 2.10705 2.11476 2.05798 2.07618 2.11054 2.09646 2.07975 2.10508 2.09833 1.92466 2.14585 2.21267 2.08811 2.07290 2.12182 2.11600 2.06779 2.09930 2.08310 2.08599 2.11410 2.07577 2.09765 2.10977 2.08217 2.10219 2.09882 2.07938 2.09121 2.11258 2.00635 2.12443 2.15239 1.47363 -0.69294 -2.69392 -0.01572 -3.13534 3.09326 0.00946 -1.12292 3.05922 1.00260 1.94794 -0.15310 -2.20973 -0.01174 3.13075 -3.08886 0.05362 3.03811 -0.12849 2.03880 -1.19323 -0.00447 3.13413 0.00831 -3.13422 -0.00228 -3.14082 -1.08655 2.07800 0.99788 -2.12076 3.07490 -0.04375 1.33247 -1.80896 -2.83530 0.30646 -0.70261 2.43914 -3.13994 -0.00206 0.00150 3.13937 3.13979 0.02553 -0.00165 -3.11591 0.00054 -3.13966 -3.13735 0.00563 -0.00025 -3.13413 3.11401 -0.01987 -0.11724 3.05337 3.11192 -0.00065 -3.04775 0.10834 0.00587 -3.12123 3.13831 -0.00251 -0.00466 3.13771 -3.13845 0.00236 -0.00454 3.13628 -3.12037 0.01795 -0.00755 3.13076 -0.00275 -3.14100 3.12409 -0.01416 -3.13563 0.01082 0.00926 -3.12747 3.14071 -0.00577 -0.00421 3.13249 -0.00001 -0.00001 -0.00001 0.00002 -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 -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 -0.00000 -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 0.00000 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3.49608 3.34998 2.56602 2.74399 2.55566 2.39748 2.65409 2.49999 2.49249 2.57274 2.89195 2.06339 2.05924 2.84135 2.05846 2.06244 2.64432 2.63816 2.62788 2.05079 2.63156 2.04397 2.65198 2.65043 2.63229 2.04539 2.62685 2.04538 2.03985 2.62790 2.62673 2.04693 2.62780 2.04313 2.62891 2.04487 2.03928 1.78331 2.10784 1.91140 2.26219 2.15060 1.78808 1.79420 1.96074 1.87897 1.90586 1.90756 1.91249 1.89699 1.99043 1.86097 1.80417 1.95459 1.94580 1.89929 2.12819 1.96161 2.19316 2.10358 2.10705 2.07256 2.11322 2.09068 2.07928 2.11055 2.08614 2.08617 2.10705 2.11476 2.05797 2.07618 2.11054 2.09646 2.07976 2.10507 2.09833 1.92467 2.14585 2.21266 2.08810 2.07291 2.12182 2.11601 2.06780 2.09929 2.08310 2.08599 2.11409 2.07578 2.09765 2.10976 2.08218 2.10217 2.09883 2.07938 2.09122 2.11257 2.00637 2.12443 2.15239 1.47367 -0.69287 -2.69387 -0.01562 -3.13526 3.09326 0.00943 -1.12293 3.05921 1.00261 1.94797 -0.15307 -2.20968 -0.01170 3.13076 -3.08886 0.05360 3.03804 -0.12853 2.03885 -1.19319 -0.00445 3.13414 0.00828 -3.13422 -0.00227 -3.14081 -1.08643 2.07809 0.99800 -2.12067 3.07500 -0.04367 1.33225 -1.80920 -2.83559 0.30615 -0.70280 2.43894 -3.13994 -0.00207 0.00151 3.13938 3.13980 0.02555 -0.00164 -3.11590 0.00053 -3.13966 -3.13736 0.00564 -0.00026 -3.13414 3.11399 -0.01989 -0.11724 3.05338 3.11193 -0.00064 -3.04775 0.10833 0.00586 -3.12124 3.13830 -0.00251 -0.00468 3.13769 -3.13843 0.00238 -0.00453 3.13628 -3.12037 0.01795 -0.00756 3.13076 -0.00275 -3.14100 3.12409 -0.01416 -3.13564 0.01081 0.00925 -3.12749 3.14072 -0.00576 -0.00421 3.13249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000691 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.495197e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7548 1.7598 1.757 1.85 1.7727 1.3579 1.4521 1.3524 1.2687 1.4045 1.3229 1.319 1.3614 1.5304 1.0919 1.0897 1.5036 1.0893 1.0914 1.3993 1.3961 1.3906 1.0852 1.3926 1.0816 1.4034 1.4025 1.3929 1.0824 1.3901 1.0824 1.0794 1.3906 1.39 1.0832 1.3906 1.0812 1.3912 1.0821 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.1785 120.7709 109.5147 129.6137 123.2196 102.4498 102.8008 112.3414 107.6572 109.198 109.2958 109.5774 108.6904 114.0456 106.6278 103.3729 111.9888 111.4836 108.8189 121.9354 112.3925 125.6587 120.5255 120.7253 118.7492 121.0784 119.7874 119.1339 120.9257 119.5259 119.53 120.7249 121.1667 117.9133 118.9563 120.9251 120.1185 119.1612 120.612 120.2254 110.2752 122.9479 126.7769 119.6401 118.7682 121.5714 121.2379 118.4757 120.2811 119.3527 119.5182 121.1291 118.9326 120.1865 120.8806 119.2998 120.4464 120.2536 119.1398 119.8175 121.0421 114.9556 121.7212 123.323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 84.4326 -39.7025 -154.3501 -0.9007 -179.6417 177.2306 0.5419 -64.3387 175.2803 57.4445 111.6088 -8.7722 -126.608 -0.6725 179.3787 -176.9788 3.0724 174.0708 -7.3619 116.8147 -68.3673 -0.2561 179.5722 0.4758 -179.5778 -0.1304 -179.9557 -62.2547 119.0604 57.1743 -121.5107 176.1785 -2.5065 76.345 -103.6458 -162.4505 17.5587 -40.2566 139.7526 -179.9051 -0.1183 0.0859 179.8727 179.8966 1.4626 -0.0944 -178.5283 0.031 -179.8895 -179.7571 0.3224 -0.0143 -179.5726 178.4196 -1.1387 -6.7174 174.9454 178.3 -0.0372 -174.6231 6.2073 0.3362 -178.8334 179.812 -0.1435 -0.2669 179.7776 -179.82 0.1354 -0.26 179.6955 -178.784 1.0282 -0.4328 179.3795 -0.1576 -179.9663 178.9972 -0.8115 -179.6586 0.6198 0.5305 -179.1911 179.9495 -0.3308 -0.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0453302096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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5.967624 7.270464 1.079144 5.193645 4.766151 6.322676 6.780716 8.654946 8.098959 10.852565 10.419362 4.165291 4.172776 8.887309 5.772427 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794142 0.1081965 0.0714583 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= 654 654 654 654 654 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2614.9609180437 38 38 38 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 -0.0457425626 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2561.5316204551 38 38 38 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 -0.0433560465 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2635.1106639965 38 38 38 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 -0.0465102539 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2620.7651777849 38 38 38 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 -0.0460677011 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.5554409398 38 38 38 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 -0.0447114455 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2617.1306589055 38 38 38 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 -0.0458699634 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2616.9406867056 38 38 38 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 -0.0457806070 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2621.6543245133 38 38 38 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 -0.0459847601 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2633.2095477037 38 38 38 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 -0.0463542631 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2635.2455192556 38 38 38 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 -0.0464652903 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2638.3423194969 38 38 38 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 -0.0466212476 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2641.6728642907 38 38 38 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 -0.0467244223 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.4511948346 38 38 38 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 -0.0466799816 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2639.8597279080 38 38 38 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 -0.0466466384 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.2485393556 38 38 38 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 -0.0466591388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.5247630533 38 38 38 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 -0.0466713129 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2639.9750069966 38 38 38 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 -0.0466541788 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.0762894320 38 38 38 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 -0.0466580717 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= 660 RedAO= T EigKep= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 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= 659 659 659 659 659 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14984882134 -2653.31855757161 -0.168708750266 -2653.67901249276 -0.360454921150 -2653.73040210541 -0.051389612653 -2653.76828352315 -0.037881417737 -2653.76971632219 -0.001432799047 -2653.76999287339 -0.000276551202 -2653.77001624428 -0.000023370885 -2653.77001836271 -0.000002118433 -2653.77001896649 -0.000000603774 -2653.77001900113 -0.000000034648 -2653.77001900485 -0.000000003720 -2653.77001900510 -0.000000000246 -2653.77001900546 -0.000000000356 -2653.77001900513 0.000000000327 -2653.77001900528 -0.000000000151 -2653.77001901 16 2.647028386583e+03 -1.151067747088e+04 3.585218688898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. 2.25989691e-02 3.84216519e-01 1.44546955e-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 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013032409 -0.005193353 0.005536086 -0.012061082 -0.006951630 0.004569615 0.010766802 -0.009918806 -0.002060281 -0.002697292 0.009983086 0.004792598 -0.003824820 -0.007168607 0.008265097 -0.005194773 -0.003065805 -0.006302039 0.006243030 -0.009942719 -0.015594817 0.003401841 0.015273826 0.002995725 -0.000957236 -0.007276348 0.005892336 -0.002225507 0.000098608 -0.007308775 0.001185773 0.001574377 0.003321963 0.001530641 0.000809690 -0.002382742 -0.000810829 0.005381986 -0.000526860 0.004810270 -0.003774136 -0.000858139 0.001536991 -0.000029701 -0.000226994 -0.003955450 0.003832845 0.000366777 0.001441286 -0.005306427 0.000726227 -0.008117123 0.000689465 0.014754135 0.005449828 0.000139746 -0.002255225 0.002620356 0.005065886 -0.002340891 0.005133507 0.002851251 -0.001856593 -0.000737992 -0.005324429 0.001041113 0.004074300 0.003135755 -0.002023357 -0.004859125 0.004302499 0.000944957 0.009620779 0.010546693 -0.010464385 -0.000193873 0.000687803 0.000779494 0.000396882 -0.000275545 -0.001001632 0.000870031 -0.000771824 0.000828404 -0.000316802 0.000958847 0.000278901 0.000136398 0.001200514 -0.000339434 0.000894603 -0.000154913 0.000021744 -0.001181845 0.000108061 0.000300612 -0.000475988 -0.001111971 0.000268167 -0.000297351 -0.000489921 0.000066491 -0.000616688 0.000648046 0.000477911 -0.000107062 -0.000543385 0.000184698 0.001136114 -0.000182305 -0.000393176 0.000413815 0.000192840 -0.000477711 0.015594817 0.004924227 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77467852469 -2653.77469147544 -0.000012950752 -2653.77469148602 -0.000000010581 -2653.77469158547 -0.000000099448 -2653.77469159377 -0.000000008302 -2653.77469159566 -0.000000001894 -2653.77469159574 -0.000000000078 -2653.77469159614 -0.000000000398 -2653.77469159576 0.000000000384 -2653.77469159574 0.000000000015 -2653.77469160 10 2.646277926120e+03 -1.154098510920e+04 3.600902860124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT190989.400S Sat Jul 24 04:00:24 2021 -2.26385019e-02 5.61272089e-01 9.25218027e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7746916 4.585E-9 5.036E-6 -4.6994989,-4.547684,9.2471829,-8.3432151,-0.0863048,-1.4102311 C01 [X(C17H13Cl3N4S1)] -0.031406 0.5396982 0.1784339 0.000005289 0.000002316 -0.000001535 0.000005236 0.000003933 -0.000000214 -0.000005118 0.000005732 0.000000723 0.000017333 0.000003960 0.000014495 0.000002144 0.000002531 -0.000005172 0.000004937 -0.000003731 0.000001944 -0.000003698 -0.000004731 0.000004176 0.000002189 0.000005475 -0.000001152 0.000003155 0.000002760 -0.000001957 -0.000019212 -0.000011783 -0.000020861 -0.000011650 0.000003002 -0.000002941 0.000006078 0.000000622 0.000000289 -0.000004997 -0.000002214 0.000002932 0.000001076 0.000005534 -0.000000214 -0.000001094 0.000006851 -0.000002628 0.000004820 0.000004970 0.000000106 -0.000003011 0.000001430 0.000001351 0.000000234 -0.000002985 -0.000000134 -0.000004690 -0.000010867 0.000004181 -0.000003159 -0.000000238 -0.000000522 -0.000006171 -0.000011788 0.000002761 -0.000003331 0.000008151 -0.000000118 -0.000001104 -0.000001305 0.000000216 0.000012126 -0.000007292 -0.000002731 -0.000002480 0.000002136 0.000000854 -0.000000042 -0.000000108 -0.000000243 0.000000220 0.000000522 0.000000531 0.000001838 -0.000000685 0.000003573 0.000001683 -0.000000046 0.000003602 0.000000055 -0.000000523 0.000000676 0.000000007 -0.000002566 0.000000640 -0.000000394 -0.000000384 0.000000776 0.000000981 -0.000000606 0.000000296 0.000000723 0.000001263 -0.000001289 0.000000644 -0.000000726 -0.000000851 0.000000479 -0.000000554 0.000000101 -0.000000080 0.000001547 -0.000000930 -0.000001017 0.000000399 -0.000000733 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS1 PAULAPLA Optimization imibenconazole_trans CONF107 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF107 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 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 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/imibenconazole_trans/gas/CONF107/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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7548 1.7598 1.757 1.85 1.7727 1.3579 1.4521 1.3524 1.2687 1.4045 1.3229 1.319 1.3614 1.5304 1.0919 1.0897 1.5036 1.0893 1.0914 1.3993 1.3961 1.3906 1.0852 1.3926 1.0816 1.4034 1.4025 1.3929 1.0824 1.3901 1.0824 1.0794 1.3906 1.39 1.0832 1.3906 1.0812 1.3912 1.0821 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.1785 120.7709 109.5147 129.6137 123.2196 102.4498 102.8008 112.3414 107.6572 109.198 109.2958 109.5774 108.6904 114.0456 106.6278 103.3729 111.9888 111.4836 108.8189 121.9354 112.3925 125.6587 120.5255 120.7253 118.7492 121.0784 119.7874 119.1339 120.9257 119.5259 119.53 120.7249 121.1667 117.9133 118.9563 120.9251 120.1185 119.1612 120.612 120.2254 110.2752 122.9479 126.7769 119.6401 118.7682 121.5714 121.2379 118.4757 120.2811 119.3527 119.5182 121.1291 118.9326 120.1865 120.8806 119.2998 120.4464 120.2536 119.1398 119.8175 121.0421 114.9556 121.7212 123.323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 84.4326 -39.7025 -154.3501 -0.9007 -179.6417 177.2306 0.5419 -64.3387 175.2803 57.4445 111.6088 -8.7722 -126.608 -0.6725 179.3787 -176.9788 3.0724 174.0708 -7.3619 116.8147 -68.3673 -0.2561 179.5722 0.4758 -179.5778 -0.1304 -179.9557 -62.2547 119.0604 57.1743 -121.5107 176.1785 -2.5065 76.345 -103.6458 -162.4505 17.5587 -40.2566 139.7526 -179.9051 -0.1183 0.0859 179.8727 179.8966 1.4626 -0.0944 -178.5283 0.031 -179.8895 -179.7571 0.3224 -0.0143 -179.5726 178.4196 -1.1387 -6.7174 174.9454 178.3 -0.0372 -174.6231 6.2073 0.3362 -178.8334 179.812 -0.1435 -0.2669 179.7776 -179.82 0.1354 -0.26 179.6955 -178.784 1.0282 -0.4328 179.3795 -0.1576 -179.9663 178.9972 -0.8115 -179.6586 0.6198 0.5305 -179.1911 179.9495 -0.3308 -0.2415 179.4783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00216 0.00430 0.00650 0.00740 0.01144 0.01595 0.01658 0.01723 0.01737 0.01745 0.01861 0.02017 0.02164 0.02215 0.02263 0.02336 0.02437 0.02518 0.02558 0.02623 0.02692 0.02829 0.02935 0.02947 0.02966 0.03286 0.03696 0.04991 0.05000 0.05624 0.05895 0.06532 0.07201 0.07840 0.08827 0.09099 0.10874 0.11286 0.11307 0.11574 0.11637 0.11723 0.11885 0.12434 0.12598 0.12761 0.13371 0.15236 0.15899 0.15935 0.16134 0.16630 0.17356 0.18084 0.18156 0.18433 0.18845 0.19333 0.19379 0.19685 0.20558 0.20619 0.21253 0.22296 0.23051 0.23860 0.25436 0.25614 0.25799 0.26093 0.29148 0.29358 0.31147 0.31494 0.32349 0.33601 0.33787 0.34456 0.34580 0.34810 0.35324 0.35766 0.35982 0.36160 0.36172 0.36299 0.36456 0.36726 0.36992 0.37508 0.39720 0.41201 0.41233 0.41714 0.42283 0.45165 0.45958 0.46367 0.46450 0.46462 0.46867 0.50611 0.50640 0.50997 0.60185 0.74832 0.84796 Angle between quadratic step and forces= 63.00 degrees. 1 2 0.00014133 0.00000001 0.00000000 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 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 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 3.31605 3.32554 3.32032 3.49597 3.35001 2.56603 2.74399 2.55566 2.39748 2.65411 2.49999 2.49248 2.57274 2.89195 2.06339 2.05923 2.84137 2.05847 2.06244 2.64432 2.63817 2.62789 2.05079 2.63156 2.04397 2.65197 2.65044 2.63228 2.04539 2.62686 2.04538 2.03985 2.62791 2.62673 2.04693 2.62779 2.04313 2.62891 2.04487 2.03929 1.78335 2.10785 1.91139 2.26219 2.15059 1.78809 1.79421 1.96073 1.87897 1.90586 1.90757 1.91249 1.89701 1.99047 1.86101 1.80420 1.95457 1.94576 1.89925 2.12817 1.96162 2.19316 2.10357 2.10705 2.07256 2.11322 2.09068 2.07928 2.11055 2.08612 2.08619 2.10705 2.11476 2.05798 2.07618 2.11054 2.09646 2.07975 2.10508 2.09833 1.92466 2.14585 2.21267 2.08811 2.07290 2.12182 2.11600 2.06779 2.09930 2.08310 2.08599 2.11410 2.07577 2.09765 2.10977 2.08217 2.10219 2.09882 2.07938 2.09121 2.11258 2.00635 2.12443 2.15239 1.47363 -0.69294 -2.69392 -0.01572 -3.13534 3.09326 0.00946 -1.12292 3.05922 1.00260 1.94794 -0.15310 -2.20973 -0.01174 3.13075 -3.08886 0.05362 3.03811 -0.12849 2.03880 -1.19323 -0.00447 3.13413 0.00831 -3.13422 -0.00228 -3.14082 -1.08655 2.07800 0.99788 -2.12076 3.07490 -0.04375 1.33247 -1.80896 -2.83530 0.30646 -0.70261 2.43914 -3.13994 -0.00206 0.00150 3.13937 3.13979 0.02553 -0.00165 -3.11591 0.00054 -3.13966 -3.13735 0.00563 -0.00025 -3.13413 3.11401 -0.01987 -0.11724 3.05337 3.11192 -0.00065 -3.04775 0.10834 0.00587 -3.12123 3.13831 -0.00251 -0.00466 3.13771 -3.13845 0.00236 -0.00454 3.13628 -3.12037 0.01795 -0.00755 3.13076 -0.00275 -3.14100 3.12409 -0.01416 -3.13563 0.01082 0.00926 -3.12747 3.14071 -0.00577 -0.00421 3.13249 -0.00001 -0.00001 -0.00001 0.00002 -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 -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 -0.00000 -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 0.00000 -0.00000 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0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00004 0.00002 0.00006 0.00005 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00006 0.00007 0.00008 0.00002 0.00001 -0.00003 -0.00004 -0.00009 -0.00008 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00014 0.00013 0.00014 0.00013 0.00012 0.00011 -0.00012 -0.00014 -0.00020 -0.00022 -0.00008 -0.00010 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00002 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 3.31602 3.32550 3.32028 3.49612 3.34997 2.56602 2.74398 2.55566 2.39749 2.65409 2.50000 2.49249 2.57273 2.89196 2.06339 2.05923 2.84134 2.05846 2.06244 2.64433 2.63816 2.62787 2.05079 2.63157 2.04397 2.65199 2.65043 2.63230 2.04540 2.62685 2.04538 2.03985 2.62790 2.62674 2.04693 2.62781 2.04313 2.62891 2.04487 2.03928 1.78331 2.10784 1.91140 2.26220 2.15061 1.78808 1.79420 1.96075 1.87898 1.90586 1.90755 1.91249 1.89700 1.99044 1.86095 1.80415 1.95460 1.94580 1.89930 2.12819 1.96162 2.19314 2.10358 2.10705 2.07256 2.11322 2.09068 2.07928 2.11055 2.08614 2.08617 2.10706 2.11475 2.05797 2.07619 2.11054 2.09646 2.07977 2.10506 2.09833 1.92467 2.14585 2.21267 2.08810 2.07292 2.12181 2.11601 2.06780 2.09929 2.08310 2.08600 2.11408 2.07579 2.09764 2.10975 2.08218 2.10217 2.09883 2.07939 2.09123 2.11256 2.00636 2.12443 2.15239 1.47364 -0.69290 -2.69390 -0.01566 -3.13529 3.09328 0.00944 -1.12292 3.05923 1.00262 1.94800 -0.15303 -2.20965 -0.01172 3.13075 -3.08889 0.05358 3.03802 -0.12857 2.03883 -1.19322 -0.00445 3.13414 0.00830 -3.13422 -0.00228 -3.14082 -1.08641 2.07812 0.99802 -2.12063 3.07502 -0.04364 1.33235 -1.80911 -2.83550 0.30623 -0.70269 2.43904 -3.13995 -0.00209 0.00150 3.13936 3.13982 0.02557 -0.00164 -3.11589 0.00053 -3.13966 -3.13735 0.00564 -0.00027 -3.13414 3.11399 -0.01989 -0.11724 3.05337 3.11193 -0.00064 -3.04775 0.10834 0.00586 -3.12124 3.13831 -0.00250 -0.00468 3.13770 -3.13843 0.00237 -0.00453 3.13628 -3.12037 0.01795 -0.00755 3.13077 -0.00275 -3.14100 3.12410 -0.01416 -3.13564 0.01081 0.00925 -3.12749 3.14071 -0.00577 -0.00421 3.13249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000545 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.428969e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7548 1.7598 1.757 1.85 1.7727 1.3579 1.4521 1.3524 1.2687 1.4045 1.3229 1.319 1.3614 1.5304 1.0919 1.0897 1.5036 1.0893 1.0914 1.3993 1.3961 1.3906 1.0852 1.3926 1.0816 1.4034 1.4025 1.3929 1.0824 1.3901 1.0824 1.0794 1.3906 1.39 1.0832 1.3906 1.0812 1.3912 1.0821 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.1785 120.7709 109.5147 129.6137 123.2196 102.4498 102.8008 112.3414 107.6572 109.198 109.2958 109.5774 108.6904 114.0456 106.6278 103.3729 111.9888 111.4836 108.8189 121.9354 112.3925 125.6587 120.5255 120.7253 118.7492 121.0784 119.7874 119.1339 120.9257 119.5259 119.53 120.7249 121.1667 117.9133 118.9563 120.9251 120.1185 119.1612 120.612 120.2254 110.2752 122.9479 126.7769 119.6401 118.7682 121.5714 121.2379 118.4757 120.2811 119.3527 119.5182 121.1291 118.9326 120.1865 120.8806 119.2998 120.4464 120.2536 119.1398 119.8175 121.0421 114.9556 121.7212 123.323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 84.4326 -39.7025 -154.3501 -0.9007 -179.6417 177.2306 0.5419 -64.3387 175.2803 57.4445 111.6088 -8.7722 -126.608 -0.6725 179.3787 -176.9788 3.0724 174.0708 -7.3619 116.8147 -68.3673 -0.2561 179.5722 0.4758 -179.5778 -0.1304 -179.9557 -62.2547 119.0604 57.1743 -121.5107 176.1785 -2.5065 76.345 -103.6458 -162.4505 17.5587 -40.2566 139.7526 -179.9051 -0.1183 0.0859 179.8727 179.8966 1.4626 -0.0944 -178.5283 0.031 -179.8895 -179.7571 0.3224 -0.0143 -179.5726 178.4196 -1.1387 -6.7174 174.9454 178.3 -0.0372 -174.6231 6.2073 0.3362 -178.8334 179.812 -0.1435 -0.2669 179.7776 -179.82 0.1354 -0.26 179.6955 -178.784 1.0282 -0.4328 179.3795 -0.1576 -179.9663 178.9972 -0.8115 -179.6586 0.6198 0.5305 -179.1911 179.9495 -0.3308 -0.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2640.0762894320 38 38 38 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 -0.0466580717 0.000000 5.737658 0.000000 5.420998 10.999123 0.000000 5.038195 7.007691 8.516779 0.000000 5.868811 9.612022 7.408465 3.169433 0.000000 3.009819 6.976326 5.956275 2.670502 3.489198 0.000000 6.359505 10.376812 7.062322 3.845443 1.357887 3.748832 0.000000 8.049855 11.389728 9.154975 4.536142 2.192010 5.509772 2.263510 0.000000 4.491645 8.403567 6.726846 2.748017 1.452057 2.493038 2.443323 3.609440 0.000000 4.961364 6.050797 8.760450 1.849988 4.782347 2.927120 5.152179 6.149208 4.234405 0.000000 3.833620 7.323690 6.788386 1.772749 2.477871 1.268694 3.062535 4.468716 1.530353 2.819361 0.000000 4.454094 4.547214 8.993351 2.819586 5.773091 3.419752 6.315113 7.337769 4.919682 1.503591 3.531707 0.000000 5.373640 4.017973 10.230922 3.486473 6.556220 4.642145 7.263291 7.959667 5.734152 2.521149 4.525886 1.399313 0.000000 3.515945 4.020767 8.193543 3.751797 6.295359 3.297276 6.760056 8.096481 5.246488 2.520856 3.847951 1.396058 2.405462 0.000000 2.735765 7.724043 4.555229 4.002005 3.920844 1.404494 3.967451 5.993991 2.935179 4.290870 2.352570 4.671157 5.907901 4.248314 0.000000 5.529363 2.727705 10.710896 4.728550 7.661116 5.525114 8.434967 9.175330 6.688070 3.805346 5.542865 2.429176 1.390619 2.788830 6.646293 0.000000 3.731563 2.727589 8.769375 4.929230 7.438062 4.446270 8.003248 9.296093 6.272099 3.805237 5.000600 2.426199 2.784954 1.392559 5.214519 2.423756 0.000000 7.015338 10.289836 8.675337 3.685801 1.352399 4.690955 2.213536 1.318965 2.538044 5.446166 3.544355 6.464717 7.034131 7.185944 5.246744 8.167215 8.300040 0.000000 1.754777 7.315625 4.011473 4.997944 5.073063 2.440507 5.256418 7.215217 3.895727 5.122570 3.416131 5.116164 6.271615 4.364246 1.403362 6.738559 4.996399 6.362505 0.000000 4.026516 9.093735 4.020261 4.726481 3.854386 2.445134 3.462890 5.681405 3.316684 5.145237 3.100086 5.796503 7.071823 5.479799 1.402550 7.920603 6.527454 5.197810 2.404042 0.000000 4.792208 1.759801 10.028570 5.318257 8.040498 5.428021 8.749422 9.771235 6.911739 4.291003 5.728313 2.787416 2.397860 2.399581 6.334178 1.392943 1.390073 8.729140 6.167943 7.668196 0.000000 2.713285 8.354454 2.720357 6.314983 5.954107 3.718623 5.977355 8.022084 4.898287 6.457836 4.657158 6.468084 7.632017 5.626306 2.438605 8.033632 6.143399 7.259884 1.390631 2.788558 7.354221 0.000000 4.535260 9.956830 2.730081 6.099124 4.949480 3.718170 4.469130 6.666456 4.448439 6.472685 4.427071 7.019295 8.304330 6.532110 2.433375 9.052666 7.447394 6.257639 2.780849 1.390007 8.657172 2.421597 0.000000 4.005752 9.616243 1.757038 6.768416 5.890524 4.199757 5.635381 7.770299 5.117263 7.023822 5.051609 7.293984 8.536271 6.581165 2.798201 9.090133 7.269877 7.203835 2.395532 2.400020 8.507829 1.390569 1.391161 0.000000 7.640443 11.380016 8.208435 4.549732 2.090113 4.974284 1.322938 1.361433 3.483962 5.933051 4.166116 7.198241 8.029422 7.806841 5.285161 9.266933 9.074285 2.094965 6.578142 4.733490 9.723784 7.280427 5.655834 6.870225 0.000000 4.683067 8.146933 7.434325 2.916190 2.064593 3.186846 3.317181 3.918022 1.091898 4.532494 2.153732 5.011925 5.589605 5.420277 3.723750 6.442208 6.294892 2.650343 4.442595 4.295547 6.747368 5.476322 5.357856 5.862445 4.141586 0.000000 4.160115 8.741710 5.760523 3.702431 2.082437 2.635469 2.720949 4.197237 1.089700 4.974184 2.155690 5.546242 6.455380 5.622997 2.513825 7.301397 6.571464 3.250607 3.309621 2.743629 7.339325 4.096758 3.652008 4.229560 3.877994 1.772645 0.000000 4.770652 6.539397 8.049313 2.400484 4.779409 2.528732 4.888692 6.214551 4.270245 1.089295 2.781860 2.161910 3.416238 2.652971 3.745675 4.577827 4.036239 5.626876 4.652758 4.461168 4.807800 5.900233 5.745024 6.348202 5.759678 4.802695 4.850289 0.000000 6.046330 6.529837 9.731222 2.355331 5.295467 3.930082 5.602538 6.324306 4.984915 1.091398 3.685105 2.157297 2.729303 3.343435 5.285947 4.082522 4.519655 5.762859 6.186057 6.015142 4.798966 7.504189 7.359669 8.002133 6.184088 5.249826 5.819616 1.773333 0.000000 6.238427 4.867972 10.943912 3.414240 6.513629 5.146601 7.254391 7.657393 5.882326 2.725151 4.791749 2.155136 1.085231 3.391514 6.493060 2.140329 3.870166 6.794345 7.012314 7.560816 3.379380 8.395597 8.860024 9.216000 7.860524 5.674508 6.732301 3.757604 2.575042 0.000000 3.057109 4.870734 7.257303 3.870643 6.021000 2.711004 6.314462 7.895437 4.986074 2.720253 3.565048 2.146437 3.386809 1.081620 3.462189 3.870243 2.143337 7.056169 3.587510 4.627251 3.379170 4.787965 5.610495 5.664297 7.437766 5.353075 5.214152 2.419097 3.644434 4.287219 0.000000 6.466931 2.861799 11.721161 5.462487 8.389831 6.510541 9.237466 9.785784 7.461791 4.676982 6.415125 3.413012 2.156949 3.871171 7.650900 1.082376 3.401160 8.767693 7.735498 8.925756 2.150561 9.027226 10.071058 10.104213 9.994132 7.104800 8.123507 5.531180 4.800845 2.475300 4.952572 0.000000 3.506480 2.864716 8.386829 5.763747 8.020466 4.826097 8.524814 9.979862 6.785521 4.675040 5.564960 3.408079 3.867294 2.155411 5.330142 3.402331 1.082367 8.979695 4.856247 6.630530 2.149099 5.829162 7.379376 7.021127 9.670773 6.859931 6.925708 4.724487 5.449553 4.952488 2.476920 4.291015 0.000000 7.180439 10.065307 9.304201 3.816918 2.140588 5.126168 3.240995 2.147011 2.873721 5.657921 3.899285 6.513928 6.887607 7.302370 5.774867 7.940837 8.306429 1.079441 6.763129 5.927786 8.581777 7.721496 6.997508 7.815901 3.153469 2.548664 3.651671 6.022389 5.954676 6.578125 7.315703 8.435424 9.030908 0.000000 4.876985 9.580794 4.880187 4.428093 3.304221 2.660139 2.623244 4.884255 3.164722 4.969403 3.003585 5.875769 7.134022 5.792234 2.142227 8.130579 6.974231 4.588818 3.382453 1.083189 8.045736 3.871590 2.150310 3.385972 3.822744 4.241152 2.829727 4.276544 5.700946 7.486781 5.000890 9.110450 7.211582 5.440978 0.000000 2.843669 8.302642 2.866045 7.127946 6.895636 4.586190 7.005017 8.993831 5.757212 7.195035 5.523607 7.013144 8.097861 6.037898 3.414860 8.328704 6.326117 8.170445 2.148204 3.869690 7.510021 1.081176 3.403575 2.155440 8.306419 6.209305 4.949037 6.691402 8.263107 8.931532 5.262779 9.290324 5.855333 8.554658 4.952654 0.000000 5.617257 11.004668 2.871237 6.795651 5.312372 4.592655 4.604810 6.759881 5.077495 7.226638 5.185853 7.904955 9.204711 7.488705 3.413463 10.019996 8.458520 6.546297 3.862935 2.151146 9.670888 3.400155 1.082098 2.150154 5.640555 6.032523 4.295497 6.454467 8.037452 9.703385 6.552458 11.038245 8.406833 7.377591 2.484567 4.295837 0.000000 8.422791 12.232602 8.494524 5.395452 3.130625 5.698400 2.101423 2.152270 4.469030 6.606673 5.027619 7.947409 8.831525 8.536137 5.917281 10.104071 9.846078 3.135871 7.235679 5.172143 10.549010 7.836159 5.967624 7.270464 1.079144 5.193645 4.766151 6.322676 6.780716 8.654946 8.098959 10.852565 10.419362 4.165291 4.172776 8.887309 5.772427 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794142 0.1081965 0.0714583 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= 660 RedAO= T EigKep= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 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= 659 659 659 659 659 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77469159596 -2653.77469159578 0.000000000174 -2653.77469160 2 2.646277925767e+03 -1.154098510753e+04 3.600902858802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11738 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 740000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.66% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 4.01D+02 7.05D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 1.17D+02 2.08D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 1.22D+00 8.53D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 6.32D-03 6.23D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 2.16D-05 3.29D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 5.08D-08 1.48D-05. 69 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 7.91D-11 4.74D-07. 5 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.02D-13 2.46D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.61D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 760 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.858 -7.238 336.509 -31.566 -7.537 186.129 486.747 -11.580 523.359 -68.069 -11.394 322.042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104286.400S Sat Jul 24 05:49:39 2021 -2.26385135e-02 5.61271960e-01 9.25218382e-02 3.55857834e+02 -7.23821797e+00 3.36509333e+02 -3.15659018e+01 -7.53731660e+00 1.86128761e+02 -1.8753 -0.0419 -0.0010 0.0010 0.0010 1.7298 11.4240 18.9648 27.9012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4144 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0.000000054 -0.000000523 0.000000676 0.000000007 -0.000002567 0.000000640 -0.000000395 -0.000000384 0.000000776 0.000000980 -0.000000608 0.000000295 0.000000724 0.000001264 -0.000001288 0.000000645 -0.000000725 -0.000000852 0.000000479 -0.000000553 0.000000101 -0.000000078 0.000001547 -0.000000930 -0.000001016 0.000000400 -0.000000733 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF107 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 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 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 685 A 660 A 660 1069 685 105 105 2640.0762894320 38 38 38 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 -0.0466580717 0.000000 5.737658 0.000000 5.420998 10.999123 0.000000 5.038195 7.007691 8.516779 0.000000 5.868811 9.612022 7.408465 3.169433 0.000000 3.009819 6.976326 5.956275 2.670502 3.489198 0.000000 6.359505 10.376812 7.062322 3.845443 1.357887 3.748832 0.000000 8.049855 11.389728 9.154975 4.536142 2.192010 5.509772 2.263510 0.000000 4.491645 8.403567 6.726846 2.748017 1.452057 2.493038 2.443323 3.609440 0.000000 4.961364 6.050797 8.760450 1.849988 4.782347 2.927120 5.152179 6.149208 4.234405 0.000000 3.833620 7.323690 6.788386 1.772749 2.477871 1.268694 3.062535 4.468716 1.530353 2.819361 0.000000 4.454094 4.547214 8.993351 2.819586 5.773091 3.419752 6.315113 7.337769 4.919682 1.503591 3.531707 0.000000 5.373640 4.017973 10.230922 3.486473 6.556220 4.642145 7.263291 7.959667 5.734152 2.521149 4.525886 1.399313 0.000000 3.515945 4.020767 8.193543 3.751797 6.295359 3.297276 6.760056 8.096481 5.246488 2.520856 3.847951 1.396058 2.405462 0.000000 2.735765 7.724043 4.555229 4.002005 3.920844 1.404494 3.967451 5.993991 2.935179 4.290870 2.352570 4.671157 5.907901 4.248314 0.000000 5.529363 2.727705 10.710896 4.728550 7.661116 5.525114 8.434967 9.175330 6.688070 3.805346 5.542865 2.429176 1.390619 2.788830 6.646293 0.000000 3.731563 2.727589 8.769375 4.929230 7.438062 4.446270 8.003248 9.296093 6.272099 3.805237 5.000600 2.426199 2.784954 1.392559 5.214519 2.423756 0.000000 7.015338 10.289836 8.675337 3.685801 1.352399 4.690955 2.213536 1.318965 2.538044 5.446166 3.544355 6.464717 7.034131 7.185944 5.246744 8.167215 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5.890524 4.199757 5.635381 7.770299 5.117263 7.023822 5.051609 7.293984 8.536271 6.581165 2.798201 9.090133 7.269877 7.203835 2.395532 2.400020 8.507829 1.390569 1.391161 0.000000 7.640443 11.380016 8.208435 4.549732 2.090113 4.974284 1.322938 1.361433 3.483962 5.933051 4.166116 7.198241 8.029422 7.806841 5.285161 9.266933 9.074285 2.094965 6.578142 4.733490 9.723784 7.280427 5.655834 6.870225 0.000000 4.683067 8.146933 7.434325 2.916190 2.064593 3.186846 3.317181 3.918022 1.091898 4.532494 2.153732 5.011925 5.589605 5.420277 3.723750 6.442208 6.294892 2.650343 4.442595 4.295547 6.747368 5.476322 5.357856 5.862445 4.141586 0.000000 4.160115 8.741710 5.760523 3.702431 2.082437 2.635469 2.720949 4.197237 1.089700 4.974184 2.155690 5.546242 6.455380 5.622997 2.513825 7.301397 6.571464 3.250607 3.309621 2.743629 7.339325 4.096758 3.652008 4.229560 3.877994 1.772645 0.000000 4.770652 6.539397 8.049313 2.400484 4.779409 2.528732 4.888692 6.214551 4.270245 1.089295 2.781860 2.161910 3.416238 2.652971 3.745675 4.577827 4.036239 5.626876 4.652758 4.461168 4.807800 5.900233 5.745024 6.348202 5.759678 4.802695 4.850289 0.000000 6.046330 6.529837 9.731222 2.355331 5.295467 3.930082 5.602538 6.324306 4.984915 1.091398 3.685105 2.157297 2.729303 3.343435 5.285947 4.082522 4.519655 5.762859 6.186057 6.015142 4.798966 7.504189 7.359669 8.002133 6.184088 5.249826 5.819616 1.773333 0.000000 6.238427 4.867972 10.943912 3.414240 6.513629 5.146601 7.254391 7.657393 5.882326 2.725151 4.791749 2.155136 1.085231 3.391514 6.493060 2.140329 3.870166 6.794345 7.012314 7.560816 3.379380 8.395597 8.860024 9.216000 7.860524 5.674508 6.732301 3.757604 2.575042 0.000000 3.057109 4.870734 7.257303 3.870643 6.021000 2.711004 6.314462 7.895437 4.986074 2.720253 3.565048 2.146437 3.386809 1.081620 3.462189 3.870243 2.143337 7.056169 3.587510 4.627251 3.379170 4.787965 5.610495 5.664297 7.437766 5.353075 5.214152 2.419097 3.644434 4.287219 0.000000 6.466931 2.861799 11.721161 5.462487 8.389831 6.510541 9.237466 9.785784 7.461791 4.676982 6.415125 3.413012 2.156949 3.871171 7.650900 1.082376 3.401160 8.767693 7.735498 8.925756 2.150561 9.027226 10.071058 10.104213 9.994132 7.104800 8.123507 5.531180 4.800845 2.475300 4.952572 0.000000 3.506480 2.864716 8.386829 5.763747 8.020466 4.826097 8.524814 9.979862 6.785521 4.675040 5.564960 3.408079 3.867294 2.155411 5.330142 3.402331 1.082367 8.979695 4.856247 6.630530 2.149099 5.829162 7.379376 7.021127 9.670773 6.859931 6.925708 4.724487 5.449553 4.952488 2.476920 4.291015 0.000000 7.180439 10.065307 9.304201 3.816918 2.140588 5.126168 3.240995 2.147011 2.873721 5.657921 3.899285 6.513928 6.887607 7.302370 5.774867 7.940837 8.306429 1.079441 6.763129 5.927786 8.581777 7.721496 6.997508 7.815901 3.153469 2.548664 3.651671 6.022389 5.954676 6.578125 7.315703 8.435424 9.030908 0.000000 4.876985 9.580794 4.880187 4.428093 3.304221 2.660139 2.623244 4.884255 3.164722 4.969403 3.003585 5.875769 7.134022 5.792234 2.142227 8.130579 6.974231 4.588818 3.382453 1.083189 8.045736 3.871590 2.150310 3.385972 3.822744 4.241152 2.829727 4.276544 5.700946 7.486781 5.000890 9.110450 7.211582 5.440978 0.000000 2.843669 8.302642 2.866045 7.127946 6.895636 4.586190 7.005017 8.993831 5.757212 7.195035 5.523607 7.013144 8.097861 6.037898 3.414860 8.328704 6.326117 8.170445 2.148204 3.869690 7.510021 1.081176 3.403575 2.155440 8.306419 6.209305 4.949037 6.691402 8.263107 8.931532 5.262779 9.290324 5.855333 8.554658 4.952654 0.000000 5.617257 11.004668 2.871237 6.795651 5.312372 4.592655 4.604810 6.759881 5.077495 7.226638 5.185853 7.904955 9.204711 7.488705 3.413463 10.019996 8.458520 6.546297 3.862935 2.151146 9.670888 3.400155 1.082098 2.150154 5.640555 6.032523 4.295497 6.454467 8.037452 9.703385 6.552458 11.038245 8.406833 7.377591 2.484567 4.295837 0.000000 8.422791 12.232602 8.494524 5.395452 3.130625 5.698400 2.101423 2.152270 4.469030 6.606673 5.027619 7.947409 8.831525 8.536137 5.917281 10.104071 9.846078 3.135871 7.235679 5.172143 10.549010 7.836159 5.967624 7.270464 1.079144 5.193645 4.766151 6.322676 6.780716 8.654946 8.098959 10.852565 10.419362 4.165291 4.172776 8.887309 5.772427 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794142 0.1081965 0.0714583 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= 660 RedAO= T EigKep= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 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= 659 659 659 659 659 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77469159593 -2653.77469160 1 2.646277925876e+03 -1.154098510863e+04 3.600902859797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT790.700S Sat Jul 24 05:50:32 2021 GINC-BELVIS1 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7746916 RMSD=5.221e-09 Dipole=-0.031406,0.5396981,0.1784338 Quadrupole=-4.6994989,-4.5476854,9.2471844,-8.3432175,-0.0863048,-1.4102321 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.446105068 -2.4334013891 0.6573358225 0 -6.1433105522 -1.7605135786 0.7562732149 0 4.4794107542 -4.1029023201 -0.8721344827 0 -0.6670805652 2.5853985025 0.274941293 0 2.364829008 2.6905889754 1.1924177139 0 0.4393926337 0.2468506433 -0.3872460411 0 3.1701081317 2.7683035746 0.1018477284 0 3.2168654005 4.7088841221 1.2660813989 0 1.5703617122 1.501908764 1.4460509426 0 -1.7872205462 2.0151516076 -1.0824687812 0 0.5140310469 1.2664325392 0.3640637471 0 -2.8696982503 1.0751264684 -0.6292803484 0 -3.991642986 1.5590439131 0.0527317593 0 -2.7755291199 -0.2950249878 -0.8798688867 0 1.4232904904 -0.7547040382 -0.425136786 0 -4.9985985045 0.6997714763 0.4787764167 0 -3.774574134 -1.1696540282 -0.4601610016 0 2.4024173984 3.8625933146 1.8661947761 0 1.1220660369 -2.0705894697 -0.0415561131 0 2.700087834 -0.4985930889 -0.9460415379 0 -4.8775448811 -0.6630685288 0.217429499 0 2.0513796958 -3.0971456435 -0.1696653749 0 3.6384281196 -1.514432921 -1.0864162526 0 3.3041970089 -2.8082098158 -0.6994270794 0 3.6582298086 3.9943988897 0.1945367767 0 1.0757809524 1.6336866458 2.4105540912 0 2.229746886 0.6365004276 1.5070879779 0 -1.1506047277 1.5671116432 -1.8444027913 0 -2.2034105822 2.9451228062 -1.4737357448 0 -4.0810962376 2.6208632522 0.2583138865 0 -1.9025017903 -0.685780116 -1.3848797644 0 -5.8662276526 1.0769977353 1.004568537 0 -3.6930728404 -2.2319233543 -0.6511025175 0 1.832365194 4.0414840417 2.765211381 0 2.9489130851 0.5174629339 -1.2271364199 0 1.7988960849 -4.1010782646 0.1422862723 0 4.620049012 -1.3023219768 -1.4893624966 0 4.3555276772 4.383871563 -0.5311611538 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF107 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 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 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 685 A 660 A 660 1069 685 105 105 2640.0762894320 38 38 38 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 -0.0466580717 0.000000 5.737658 0.000000 5.420998 10.999123 0.000000 5.038195 7.007691 8.516779 0.000000 5.868811 9.612022 7.408465 3.169433 0.000000 3.009819 6.976326 5.956275 2.670502 3.489198 0.000000 6.359505 10.376812 7.062322 3.845443 1.357887 3.748832 0.000000 8.049855 11.389728 9.154975 4.536142 2.192010 5.509772 2.263510 0.000000 4.491645 8.403567 6.726846 2.748017 1.452057 2.493038 2.443323 3.609440 0.000000 4.961364 6.050797 8.760450 1.849988 4.782347 2.927120 5.152179 6.149208 4.234405 0.000000 3.833620 7.323690 6.788386 1.772749 2.477871 1.268694 3.062535 4.468716 1.530353 2.819361 0.000000 4.454094 4.547214 8.993351 2.819586 5.773091 3.419752 6.315113 7.337769 4.919682 1.503591 3.531707 0.000000 5.373640 4.017973 10.230922 3.486473 6.556220 4.642145 7.263291 7.959667 5.734152 2.521149 4.525886 1.399313 0.000000 3.515945 4.020767 8.193543 3.751797 6.295359 3.297276 6.760056 8.096481 5.246488 2.520856 3.847951 1.396058 2.405462 0.000000 2.735765 7.724043 4.555229 4.002005 3.920844 1.404494 3.967451 5.993991 2.935179 4.290870 2.352570 4.671157 5.907901 4.248314 0.000000 5.529363 2.727705 10.710896 4.728550 7.661116 5.525114 8.434967 9.175330 6.688070 3.805346 5.542865 2.429176 1.390619 2.788830 6.646293 0.000000 3.731563 2.727589 8.769375 4.929230 7.438062 4.446270 8.003248 9.296093 6.272099 3.805237 5.000600 2.426199 2.784954 1.392559 5.214519 2.423756 0.000000 7.015338 10.289836 8.675337 3.685801 1.352399 4.690955 2.213536 1.318965 2.538044 5.446166 3.544355 6.464717 7.034131 7.185944 5.246744 8.167215 8.300040 0.000000 1.754777 7.315625 4.011473 4.997944 5.073063 2.440507 5.256418 7.215217 3.895727 5.122570 3.416131 5.116164 6.271615 4.364246 1.403362 6.738559 4.996399 6.362505 0.000000 4.026516 9.093735 4.020261 4.726481 3.854386 2.445134 3.462890 5.681405 3.316684 5.145237 3.100086 5.796503 7.071823 5.479799 1.402550 7.920603 6.527454 5.197810 2.404042 0.000000 4.792208 1.759801 10.028570 5.318257 8.040498 5.428021 8.749422 9.771235 6.911739 4.291003 5.728313 2.787416 2.397860 2.399581 6.334178 1.392943 1.390073 8.729140 6.167943 7.668196 0.000000 2.713285 8.354454 2.720357 6.314983 5.954107 3.718623 5.977355 8.022084 4.898287 6.457836 4.657158 6.468084 7.632017 5.626306 2.438605 8.033632 6.143399 7.259884 1.390631 2.788558 7.354221 0.000000 4.535260 9.956830 2.730081 6.099124 4.949480 3.718170 4.469130 6.666456 4.448439 6.472685 4.427071 7.019295 8.304330 6.532110 2.433375 9.052666 7.447394 6.257639 2.780849 1.390007 8.657172 2.421597 0.000000 4.005752 9.616243 1.757038 6.768416 5.890524 4.199757 5.635381 7.770299 5.117263 7.023822 5.051609 7.293984 8.536271 6.581165 2.798201 9.090133 7.269877 7.203835 2.395532 2.400020 8.507829 1.390569 1.391161 0.000000 7.640443 11.380016 8.208435 4.549732 2.090113 4.974284 1.322938 1.361433 3.483962 5.933051 4.166116 7.198241 8.029422 7.806841 5.285161 9.266933 9.074285 2.094965 6.578142 4.733490 9.723784 7.280427 5.655834 6.870225 0.000000 4.683067 8.146933 7.434325 2.916190 2.064593 3.186846 3.317181 3.918022 1.091898 4.532494 2.153732 5.011925 5.589605 5.420277 3.723750 6.442208 6.294892 2.650343 4.442595 4.295547 6.747368 5.476322 5.357856 5.862445 4.141586 0.000000 4.160115 8.741710 5.760523 3.702431 2.082437 2.635469 2.720949 4.197237 1.089700 4.974184 2.155690 5.546242 6.455380 5.622997 2.513825 7.301397 6.571464 3.250607 3.309621 2.743629 7.339325 4.096758 3.652008 4.229560 3.877994 1.772645 0.000000 4.770652 6.539397 8.049313 2.400484 4.779409 2.528732 4.888692 6.214551 4.270245 1.089295 2.781860 2.161910 3.416238 2.652971 3.745675 4.577827 4.036239 5.626876 4.652758 4.461168 4.807800 5.900233 5.745024 6.348202 5.759678 4.802695 4.850289 0.000000 6.046330 6.529837 9.731222 2.355331 5.295467 3.930082 5.602538 6.324306 4.984915 1.091398 3.685105 2.157297 2.729303 3.343435 5.285947 4.082522 4.519655 5.762859 6.186057 6.015142 4.798966 7.504189 7.359669 8.002133 6.184088 5.249826 5.819616 1.773333 0.000000 6.238427 4.867972 10.943912 3.414240 6.513629 5.146601 7.254391 7.657393 5.882326 2.725151 4.791749 2.155136 1.085231 3.391514 6.493060 2.140329 3.870166 6.794345 7.012314 7.560816 3.379380 8.395597 8.860024 9.216000 7.860524 5.674508 6.732301 3.757604 2.575042 0.000000 3.057109 4.870734 7.257303 3.870643 6.021000 2.711004 6.314462 7.895437 4.986074 2.720253 3.565048 2.146437 3.386809 1.081620 3.462189 3.870243 2.143337 7.056169 3.587510 4.627251 3.379170 4.787965 5.610495 5.664297 7.437766 5.353075 5.214152 2.419097 3.644434 4.287219 0.000000 6.466931 2.861799 11.721161 5.462487 8.389831 6.510541 9.237466 9.785784 7.461791 4.676982 6.415125 3.413012 2.156949 3.871171 7.650900 1.082376 3.401160 8.767693 7.735498 8.925756 2.150561 9.027226 10.071058 10.104213 9.994132 7.104800 8.123507 5.531180 4.800845 2.475300 4.952572 0.000000 3.506480 2.864716 8.386829 5.763747 8.020466 4.826097 8.524814 9.979862 6.785521 4.675040 5.564960 3.408079 3.867294 2.155411 5.330142 3.402331 1.082367 8.979695 4.856247 6.630530 2.149099 5.829162 7.379376 7.021127 9.670773 6.859931 6.925708 4.724487 5.449553 4.952488 2.476920 4.291015 0.000000 7.180439 10.065307 9.304201 3.816918 2.140588 5.126168 3.240995 2.147011 2.873721 5.657921 3.899285 6.513928 6.887607 7.302370 5.774867 7.940837 8.306429 1.079441 6.763129 5.927786 8.581777 7.721496 6.997508 7.815901 3.153469 2.548664 3.651671 6.022389 5.954676 6.578125 7.315703 8.435424 9.030908 0.000000 4.876985 9.580794 4.880187 4.428093 3.304221 2.660139 2.623244 4.884255 3.164722 4.969403 3.003585 5.875769 7.134022 5.792234 2.142227 8.130579 6.974231 4.588818 3.382453 1.083189 8.045736 3.871590 2.150310 3.385972 3.822744 4.241152 2.829727 4.276544 5.700946 7.486781 5.000890 9.110450 7.211582 5.440978 0.000000 2.843669 8.302642 2.866045 7.127946 6.895636 4.586190 7.005017 8.993831 5.757212 7.195035 5.523607 7.013144 8.097861 6.037898 3.414860 8.328704 6.326117 8.170445 2.148204 3.869690 7.510021 1.081176 3.403575 2.155440 8.306419 6.209305 4.949037 6.691402 8.263107 8.931532 5.262779 9.290324 5.855333 8.554658 4.952654 0.000000 5.617257 11.004668 2.871237 6.795651 5.312372 4.592655 4.604810 6.759881 5.077495 7.226638 5.185853 7.904955 9.204711 7.488705 3.413463 10.019996 8.458520 6.546297 3.862935 2.151146 9.670888 3.400155 1.082098 2.150154 5.640555 6.032523 4.295497 6.454467 8.037452 9.703385 6.552458 11.038245 8.406833 7.377591 2.484567 4.295837 0.000000 8.422791 12.232602 8.494524 5.395452 3.130625 5.698400 2.101423 2.152270 4.469030 6.606673 5.027619 7.947409 8.831525 8.536137 5.917281 10.104071 9.846078 3.135871 7.235679 5.172143 10.549010 7.836159 5.967624 7.270464 1.079144 5.193645 4.766151 6.322676 6.780716 8.654946 8.098959 10.852565 10.419362 4.165291 4.172776 8.887309 5.772427 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794142 0.1081965 0.0714583 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= 660 RedAO= T EigKep= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 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= 659 659 659 659 659 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77469159593 -2653.77469160 1 2.646277925876e+03 -1.154098510863e+04 3.600902859797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.0816 303.76 0.0950 0.000 104 106 0.10195 105 106 0.66537 105 110 -0.11802 -2653.62469603 2 Singlet-A 4.6343 267.54 0.0452 0.000 101 106 -0.13441 102 106 0.24747 102 110 0.13291 104 107 0.11066 105 107 0.59218 3 Singlet-A 4.6544 266.38 0.0601 0.000 104 106 0.66202 105 106 -0.14003 4 Singlet-A 4.8341 256.48 0.0325 0.000 103 106 -0.18627 104 106 0.13277 105 107 -0.10914 105 108 0.62139 5 Singlet-A 4.9423 250.86 0.0785 0.000 101 108 -0.11054 103 106 0.54060 103 108 0.13506 104 109 -0.26880 105 108 0.12413 105 109 0.20984 105 110 -0.10028 6 Singlet-A 5.0170 247.13 0.0457 0.000 101 108 -0.19099 102 106 -0.12424 102 108 -0.12738 103 106 -0.26858 103 108 0.19138 104 108 -0.26377 104 109 -0.27110 105 108 -0.23017 105 109 0.29809 7 Singlet-A 5.1632 240.13 0.0559 0.000 102 106 -0.25059 103 108 0.39673 104 107 -0.13969 104 108 0.38017 105 110 0.10978 8 Singlet-A 5.1873 239.02 0.0479 0.000 102 106 0.46762 103 106 -0.14514 103 108 0.18636 104 107 0.24797 104 108 0.19936 105 107 -0.23273 105 109 0.19730 9 Singlet-A 5.2043 238.24 0.0216 0.000 101 106 0.10322 103 108 -0.22748 104 107 -0.22011 104 109 0.22234 105 107 0.10036 105 109 0.48134 105 110 -0.22009 105 112 0.12118 10 Singlet-A 5.2315 237.00 0.0068 0.000 102 106 -0.26846 103 106 0.11964 103 107 0.17563 103 108 -0.14701 104 107 0.46158 104 109 0.15830 105 109 0.21225 105 110 0.17036 105 111 -0.10513 PT45936S Sat Jul 24 06:38:59 2021 GINC-BELVIS1 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7746916 RMSD=3.683e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.446105068 -2.4334013891 0.6573358225 0 -6.1433105522 -1.7605135786 0.7562732149 0 4.4794107542 -4.1029023201 -0.8721344827 0 -0.6670805652 2.5853985025 0.274941293 0 2.364829008 2.6905889754 1.1924177139 0 0.4393926337 0.2468506433 -0.3872460411 0 3.1701081317 2.7683035746 0.1018477284 0 3.2168654005 4.7088841221 1.2660813989 0 1.5703617122 1.501908764 1.4460509426 0 -1.7872205462 2.0151516076 -1.0824687812 0 0.5140310469 1.2664325392 0.3640637471 0 -2.8696982503 1.0751264684 -0.6292803484 0 -3.991642986 1.5590439131 0.0527317593 0 -2.7755291199 -0.2950249878 -0.8798688867 0 1.4232904904 -0.7547040382 -0.425136786 0 -4.9985985045 0.6997714763 0.4787764167 0 -3.774574134 -1.1696540282 -0.4601610016 0 2.4024173984 3.8625933146 1.8661947761 0 1.1220660369 -2.0705894697 -0.0415561131 0 2.700087834 -0.4985930889 -0.9460415379 0 -4.8775448811 -0.6630685288 0.217429499 0 2.0513796958 -3.0971456435 -0.1696653749 0 3.6384281196 -1.514432921 -1.0864162526 0 3.3041970089 -2.8082098158 -0.6994270794 0 3.6582298086 3.9943988897 0.1945367767 0 1.0757809524 1.6336866458 2.4105540912 0 2.229746886 0.6365004276 1.5070879779 0 -1.1506047277 1.5671116432 -1.8444027913 0 -2.2034105822 2.9451228062 -1.4737357448 0 -4.0810962376 2.6208632522 0.2583138865 0 -1.9025017903 -0.685780116 -1.3848797644 0 -5.8662276526 1.0769977353 1.004568537 0 -3.6930728404 -2.2319233543 -0.6511025175 0 1.832365194 4.0414840417 2.765211381 0 2.9489130851 0.5174629339 -1.2271364199 0 1.7988960849 -4.1010782646 0.1422862723 0 4.620049012 -1.3023219768 -1.4893624966 0 4.3555276772 4.383871563 -0.5311611538 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF107 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 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 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 1274 A 1124 A 1124 1658 1274 105 105 2640.0762894320 38 38 38 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 -0.0466580717 0.000000 5.737658 0.000000 5.420998 10.999123 0.000000 5.038195 7.007691 8.516779 0.000000 5.868811 9.612022 7.408465 3.169433 0.000000 3.009819 6.976326 5.956275 2.670502 3.489198 0.000000 6.359505 10.376812 7.062322 3.845443 1.357887 3.748832 0.000000 8.049855 11.389728 9.154975 4.536142 2.192010 5.509772 2.263510 0.000000 4.491645 8.403567 6.726846 2.748017 1.452057 2.493038 2.443323 3.609440 0.000000 4.961364 6.050797 8.760450 1.849988 4.782347 2.927120 5.152179 6.149208 4.234405 0.000000 3.833620 7.323690 6.788386 1.772749 2.477871 1.268694 3.062535 4.468716 1.530353 2.819361 0.000000 4.454094 4.547214 8.993351 2.819586 5.773091 3.419752 6.315113 7.337769 4.919682 1.503591 3.531707 0.000000 5.373640 4.017973 10.230922 3.486473 6.556220 4.642145 7.263291 7.959667 5.734152 2.521149 4.525886 1.399313 0.000000 3.515945 4.020767 8.193543 3.751797 6.295359 3.297276 6.760056 8.096481 5.246488 2.520856 3.847951 1.396058 2.405462 0.000000 2.735765 7.724043 4.555229 4.002005 3.920844 1.404494 3.967451 5.993991 2.935179 4.290870 2.352570 4.671157 5.907901 4.248314 0.000000 5.529363 2.727705 10.710896 4.728550 7.661116 5.525114 8.434967 9.175330 6.688070 3.805346 5.542865 2.429176 1.390619 2.788830 6.646293 0.000000 3.731563 2.727589 8.769375 4.929230 7.438062 4.446270 8.003248 9.296093 6.272099 3.805237 5.000600 2.426199 2.784954 1.392559 5.214519 2.423756 0.000000 7.015338 10.289836 8.675337 3.685801 1.352399 4.690955 2.213536 1.318965 2.538044 5.446166 3.544355 6.464717 7.034131 7.185944 5.246744 8.167215 8.300040 0.000000 1.754777 7.315625 4.011473 4.997944 5.073063 2.440507 5.256418 7.215217 3.895727 5.122570 3.416131 5.116164 6.271615 4.364246 1.403362 6.738559 4.996399 6.362505 0.000000 4.026516 9.093735 4.020261 4.726481 3.854386 2.445134 3.462890 5.681405 3.316684 5.145237 3.100086 5.796503 7.071823 5.479799 1.402550 7.920603 6.527454 5.197810 2.404042 0.000000 4.792208 1.759801 10.028570 5.318257 8.040498 5.428021 8.749422 9.771235 6.911739 4.291003 5.728313 2.787416 2.397860 2.399581 6.334178 1.392943 1.390073 8.729140 6.167943 7.668196 0.000000 2.713285 8.354454 2.720357 6.314983 5.954107 3.718623 5.977355 8.022084 4.898287 6.457836 4.657158 6.468084 7.632017 5.626306 2.438605 8.033632 6.143399 7.259884 1.390631 2.788558 7.354221 0.000000 4.535260 9.956830 2.730081 6.099124 4.949480 3.718170 4.469130 6.666456 4.448439 6.472685 4.427071 7.019295 8.304330 6.532110 2.433375 9.052666 7.447394 6.257639 2.780849 1.390007 8.657172 2.421597 0.000000 4.005752 9.616243 1.757038 6.768416 5.890524 4.199757 5.635381 7.770299 5.117263 7.023822 5.051609 7.293984 8.536271 6.581165 2.798201 9.090133 7.269877 7.203835 2.395532 2.400020 8.507829 1.390569 1.391161 0.000000 7.640443 11.380016 8.208435 4.549732 2.090113 4.974284 1.322938 1.361433 3.483962 5.933051 4.166116 7.198241 8.029422 7.806841 5.285161 9.266933 9.074285 2.094965 6.578142 4.733490 9.723784 7.280427 5.655834 6.870225 0.000000 4.683067 8.146933 7.434325 2.916190 2.064593 3.186846 3.317181 3.918022 1.091898 4.532494 2.153732 5.011925 5.589605 5.420277 3.723750 6.442208 6.294892 2.650343 4.442595 4.295547 6.747368 5.476322 5.357856 5.862445 4.141586 0.000000 4.160115 8.741710 5.760523 3.702431 2.082437 2.635469 2.720949 4.197237 1.089700 4.974184 2.155690 5.546242 6.455380 5.622997 2.513825 7.301397 6.571464 3.250607 3.309621 2.743629 7.339325 4.096758 3.652008 4.229560 3.877994 1.772645 0.000000 4.770652 6.539397 8.049313 2.400484 4.779409 2.528732 4.888692 6.214551 4.270245 1.089295 2.781860 2.161910 3.416238 2.652971 3.745675 4.577827 4.036239 5.626876 4.652758 4.461168 4.807800 5.900233 5.745024 6.348202 5.759678 4.802695 4.850289 0.000000 6.046330 6.529837 9.731222 2.355331 5.295467 3.930082 5.602538 6.324306 4.984915 1.091398 3.685105 2.157297 2.729303 3.343435 5.285947 4.082522 4.519655 5.762859 6.186057 6.015142 4.798966 7.504189 7.359669 8.002133 6.184088 5.249826 5.819616 1.773333 0.000000 6.238427 4.867972 10.943912 3.414240 6.513629 5.146601 7.254391 7.657393 5.882326 2.725151 4.791749 2.155136 1.085231 3.391514 6.493060 2.140329 3.870166 6.794345 7.012314 7.560816 3.379380 8.395597 8.860024 9.216000 7.860524 5.674508 6.732301 3.757604 2.575042 0.000000 3.057109 4.870734 7.257303 3.870643 6.021000 2.711004 6.314462 7.895437 4.986074 2.720253 3.565048 2.146437 3.386809 1.081620 3.462189 3.870243 2.143337 7.056169 3.587510 4.627251 3.379170 4.787965 5.610495 5.664297 7.437766 5.353075 5.214152 2.419097 3.644434 4.287219 0.000000 6.466931 2.861799 11.721161 5.462487 8.389831 6.510541 9.237466 9.785784 7.461791 4.676982 6.415125 3.413012 2.156949 3.871171 7.650900 1.082376 3.401160 8.767693 7.735498 8.925756 2.150561 9.027226 10.071058 10.104213 9.994132 7.104800 8.123507 5.531180 4.800845 2.475300 4.952572 0.000000 3.506480 2.864716 8.386829 5.763747 8.020466 4.826097 8.524814 9.979862 6.785521 4.675040 5.564960 3.408079 3.867294 2.155411 5.330142 3.402331 1.082367 8.979695 4.856247 6.630530 2.149099 5.829162 7.379376 7.021127 9.670773 6.859931 6.925708 4.724487 5.449553 4.952488 2.476920 4.291015 0.000000 7.180439 10.065307 9.304201 3.816918 2.140588 5.126168 3.240995 2.147011 2.873721 5.657921 3.899285 6.513928 6.887607 7.302370 5.774867 7.940837 8.306429 1.079441 6.763129 5.927786 8.581777 7.721496 6.997508 7.815901 3.153469 2.548664 3.651671 6.022389 5.954676 6.578125 7.315703 8.435424 9.030908 0.000000 4.876985 9.580794 4.880187 4.428093 3.304221 2.660139 2.623244 4.884255 3.164722 4.969403 3.003585 5.875769 7.134022 5.792234 2.142227 8.130579 6.974231 4.588818 3.382453 1.083189 8.045736 3.871590 2.150310 3.385972 3.822744 4.241152 2.829727 4.276544 5.700946 7.486781 5.000890 9.110450 7.211582 5.440978 0.000000 2.843669 8.302642 2.866045 7.127946 6.895636 4.586190 7.005017 8.993831 5.757212 7.195035 5.523607 7.013144 8.097861 6.037898 3.414860 8.328704 6.326117 8.170445 2.148204 3.869690 7.510021 1.081176 3.403575 2.155440 8.306419 6.209305 4.949037 6.691402 8.263107 8.931532 5.262779 9.290324 5.855333 8.554658 4.952654 0.000000 5.617257 11.004668 2.871237 6.795651 5.312372 4.592655 4.604810 6.759881 5.077495 7.226638 5.185853 7.904955 9.204711 7.488705 3.413463 10.019996 8.458520 6.546297 3.862935 2.151146 9.670888 3.400155 1.082098 2.150154 5.640555 6.032523 4.295497 6.454467 8.037452 9.703385 6.552458 11.038245 8.406833 7.377591 2.484567 4.295837 0.000000 8.422791 12.232602 8.494524 5.395452 3.130625 5.698400 2.101423 2.152270 4.469030 6.606673 5.027619 7.947409 8.831525 8.536137 5.917281 10.104071 9.846078 3.135871 7.235679 5.172143 10.549010 7.836159 5.967624 7.270464 1.079144 5.193645 4.766151 6.322676 6.780716 8.654946 8.098959 10.852565 10.419362 4.165291 4.172776 8.887309 5.772427 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1794142 0.1081965 0.0714583 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= 1124 RedAO= T EigKep= 1.10D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.81D-07 NBFU= 1119 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= 1218 1216 1216 1216 1218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77853711128 -2653.85813665778 -0.079599546499 -2653.85779970548 0.000336952302 -2653.85874337451 -0.000943669032 -2653.85878354085 -0.000040166339 -2653.85879225155 -0.000008710707 -2653.85879406763 -0.000001816079 -2653.85879412583 -0.000000058192 -2653.85879415172 -0.000000025897 -2653.85879415313 -0.000000001410 -2653.85879415327 -0.000000000136 -2653.85879415309 0.000000000181 -2653.85879415312 -0.000000000028 -2653.85879415 13 2.645897074899e+03 -1.154118250863e+04 3.601397008215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT44933S Sat Jul 24 07:25:59 2021 GINC-BELVIS1 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8587942 RMSD=4.243e-09 Dipole=-0.0507388,0.5673955,0.167985 Quadrupole=-4.7484032,-4.4390452,9.1874484,-8.0186519,0.0766726,-1.3357326 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.446105068 -2.4334013891 0.6573358225 0 -6.1433105522 -1.7605135786 0.7562732149 0 4.4794107542 -4.1029023201 -0.8721344827 0 -0.6670805652 2.5853985025 0.274941293 0 2.364829008 2.6905889754 1.1924177139 0 0.4393926337 0.2468506433 -0.3872460411 0 3.1701081317 2.7683035746 0.1018477284 0 3.2168654005 4.7088841221 1.2660813989 0 1.5703617122 1.501908764 1.4460509426 0 -1.7872205462 2.0151516076 -1.0824687812 0 0.5140310469 1.2664325392 0.3640637471 0 -2.8696982503 1.0751264684 -0.6292803484 0 -3.991642986 1.5590439131 0.0527317593 0 -2.7755291199 -0.2950249878 -0.8798688867 0 1.4232904904 -0.7547040382 -0.425136786 0 -4.9985985045 0.6997714763 0.4787764167 0 -3.774574134 -1.1696540282 -0.4601610016 0 2.4024173984 3.8625933146 1.8661947761 0 1.1220660369 -2.0705894697 -0.0415561131 0 2.700087834 -0.4985930889 -0.9460415379 0 -4.8775448811 -0.6630685288 0.217429499 0 2.0513796958 -3.0971456435 -0.1696653749 0 3.6384281196 -1.514432921 -1.0864162526 0 3.3041970089 -2.8082098158 -0.6994270794 0 3.6582298086 3.9943988897 0.1945367767 0 1.0757809524 1.6336866458 2.4105540912 0 2.229746886 0.6365004276 1.5070879779 0 -1.1506047277 1.5671116432 -1.8444027913 0 -2.2034105822 2.9451228062 -1.4737357448 0 -4.0810962376 2.6208632522 0.2583138865 0 -1.9025017903 -0.685780116 -1.3848797644 0 -5.8662276526 1.0769977353 1.004568537 0 -3.6930728404 -2.2319233543 -0.6511025175 0 1.832365194 4.0414840417 2.765211381 0 2.9489130851 0.5174629339 -1.2271364199 0 1.7988960849 -4.1010782646 0.1422862723 0 4.620049012 -1.3023219768 -1.4893624966 0 4.3555276772 4.383871563 -0.5311611538