Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization prochloraz CONF773 water EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6799,-2.6356,-.8177;2.0386,2.3001,.7474;5.8117,-1.0756,-1.0438;.2193,.0751,.2104;-4.157,-.1086,-.9284;-2.5334,-.3638,.622;-3.0343,1.7556,-.3145;-3.6088,3.8674,-.5953;-2.8065,-1.7983,.6859;-1.6741,.1664,1.6673;-4.0109,-2.1462,1.551;-.2255,-.2527,1.5266;-3.2744,.3574,-.2297;-4.2192,-3.6506,1.6223;1.5103,-.2029,-.0501;-1.8593,2.4718,-.4112;-4.0509,2.6546,-.4503;1.8925,-1.4428,-.5526;2.4998,.7561,.1422;-2.2403,3.762,-.5841;3.2111,-1.7253,-.8647;3.8266,.5059,-.1612;4.1637,-.7417,-.6588;-2.9352,-2.1845,-.325;-1.9172,-2.2861,1.0863;-2.0223,-.2029,2.6353;-1.7544,1.2485,1.7173;-4.9058,-1.669,1.1474;-3.8678,-1.7464,2.5584;.3596,.2765,2.2832;-.1005,-1.3229,1.7079;-3.3519,-4.1555,2.0514;-5.0823,-3.8973,2.2406;-4.3929,-4.0754,.632;-.8869,2.0148,-.3862;-5.0876,2.3612,-.4068;-1.6022,4.6223,-.7074;3.4862,-2.6938,-1.2572;4.5783,1.2672,-.0077; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940723/Gau-3980.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940723/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF773/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 prochloraz CONF773 water 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7215 1.7213 1.725 1.4275 1.346 1.2183 1.4616 1.4533 1.3397 1.4212 1.3794 1.3639 1.299 1.3726 1.5232 1.0897 1.0905 1.5145 1.093 1.0862 1.5204 1.0915 1.0932 1.0931 1.0926 1.0914 1.09 1.0914 1.3913 1.3914 1.3564 1.0748 1.0783 1.3842 1.3839 1.0782 1.3847 1.0807 1.3848 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.461 115.9197 116.9237 126.0077 131.2168 121.9001 106.6027 105.4679 113.3717 109.23 107.6203 110.6418 109.5177 106.1649 113.4402 108.9859 110.6605 107.0644 110.5312 105.7958 111.1566 109.7802 109.6533 109.7285 109.6707 106.7505 108.6685 111.116 110.0114 108.2833 111.4141 107.3455 124.011 117.6805 118.3023 111.5523 111.0382 111.3687 107.5421 107.6484 107.4917 121.1638 120.8612 117.9532 105.2804 123.2499 131.4212 111.891 122.2299 125.8536 118.6552 119.661 121.6722 118.4458 119.7439 121.8004 110.7409 121.8626 127.3953 118.4774 120.4885 121.034 118.3586 120.5525 121.0884 119.1128 119.1505 121.735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 178.0046 58.9623 -59.7738 89.3705 -92.3595 87.8474 -148.2714 -33.4267 -80.6518 43.2294 158.0741 71.4347 -47.7359 -163.6734 -121.2601 119.5693 3.6317 0.8746 179.944 -166.3177 12.7518 -134.8023 46.0687 38.2522 -140.8768 174.5245 -3.2039 0.6743 -177.0542 -175.848 5.8914 -1.2947 -179.5552 1.328 179.5126 -0.8748 178.7543 -177.9783 60.4319 -56.5468 58.9142 -62.6755 -179.6542 -57.7762 -179.366 63.6554 53.0537 173.8584 -68.3122 173.3198 -65.8756 51.9539 -71.9077 48.8969 166.7263 60.1381 -179.9199 -60.1644 -178.2419 -58.2999 61.4556 -61.2833 58.6587 178.4142 -0.8658 177.8916 -179.1846 -0.4272 1.0299 -177.8216 179.3541 0.5026 0.1043 -179.4992 177.5708 -2.0327 179.1257 -1.0369 0.3805 -179.7821 -179.3635 0.8998 -0.5266 179.7368 -179.9328 -0.404 0.2308 179.7595 -179.9966 0.4748 -0.2614 -179.79 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2400.9368513386 39 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= 626 RedAO= T EigKep= 1.18D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 7.96D-07 NBFU= 624 Berny optimization. local minimum Step number 18 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00455 0.00479 0.00531 0.00702 0.00924 0.01044 0.01358 0.01875 0.02134 0.02223 0.02269 0.02273 0.02290 0.02291 0.02294 0.02297 0.02305 0.02334 0.02450 0.02515 0.02621 0.03362 0.03753 0.03854 0.04160 0.04636 0.04950 0.05293 0.05357 0.05452 0.05598 0.05605 0.05802 0.06071 0.07181 0.08171 0.09775 0.09789 0.11511 0.12051 0.13032 0.14124 0.15004 0.15641 0.15974 0.15996 0.16001 0.16002 0.16009 0.16021 0.16113 0.19849 0.21927 0.22181 0.22372 0.22961 0.23241 0.23579 0.24139 0.24346 0.24595 0.24719 0.24996 0.24999 0.25110 0.25401 0.25773 0.29185 0.29888 0.29983 0.30208 0.30832 0.33212 0.33356 0.34254 0.34460 0.34466 0.34503 0.34604 0.34647 0.34653 0.34700 0.34819 0.34917 0.35397 0.35622 0.35895 0.35913 0.36212 0.36244 0.36869 0.37168 0.38627 0.40476 0.42134 0.43978 0.44380 0.44587 0.46969 0.48149 0.48297 0.48357 0.49549 0.51716 0.53212 0.53692 0.55396 0.66033 0.70639 0.96006 -5.48924248e-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 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.31222 3.31230 3.32419 2.74114 2.57282 2.32844 2.79206 2.78144 2.54133 2.71346 2.62978 2.59547 2.47927 2.62384 2.89149 2.06027 2.05976 2.86584 2.06676 2.05254 2.88969 2.06653 2.06877 2.06612 2.06358 2.06881 2.06579 2.06862 2.64687 2.64621 2.57570 2.03247 2.03707 2.62640 2.62608 2.03800 2.62573 2.04316 2.62574 2.04302 2.01163 2.02933 2.03677 2.19022 2.27490 2.13904 1.86338 1.83974 1.97470 1.88645 1.87661 1.92977 1.92101 1.87159 1.99046 1.88611 1.91996 1.86893 1.92413 1.86927 1.93893 1.90345 1.90682 1.92353 1.91889 1.87085 1.90034 1.91202 1.90386 1.89646 1.95409 1.89681 2.16898 2.05340 2.06080 1.93918 1.93766 1.93831 1.88249 1.88138 1.88238 2.11757 2.11359 2.05083 1.83883 2.12864 2.31552 1.95022 2.12352 2.20928 2.07550 2.07851 2.12915 2.07317 2.08003 2.12996 1.93239 2.12454 2.22624 2.06286 2.10429 2.11603 2.06235 2.10581 2.11502 2.07669 2.07528 2.13122 -3.07074 1.14068 -0.93360 1.57588 -1.61971 1.47836 -2.66182 -0.64658 -1.43014 0.71287 2.72810 1.24153 -0.83434 -2.86960 -2.15631 2.05101 0.01575 0.03201 -3.11197 -2.85237 0.28684 -2.32275 0.82107 0.68666 -2.45271 3.03491 -0.08801 0.00960 -3.11332 -3.05568 0.10432 -0.01920 3.14080 0.02008 -3.14102 -0.01367 3.12168 -3.13196 1.02771 -1.01199 1.03245 -1.09107 -3.13077 -1.03214 3.12753 1.08783 1.07648 -3.12522 -1.03006 -3.12111 -1.03962 1.05554 -1.09335 0.98814 3.08329 1.04397 3.13893 -1.05001 -3.12746 -1.03250 1.06174 -1.06891 1.02605 3.12029 -0.04125 3.09196 -3.13071 0.00249 0.04146 -3.09149 3.13105 -0.00189 0.00225 -3.13265 3.12230 -0.01259 3.13249 -0.00567 -0.00070 -3.13887 -3.13338 0.00638 -0.00046 3.13930 -3.14079 -0.00182 -0.00265 3.13632 3.14135 0.00238 0.00160 -3.13737 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 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 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00016 0.00016 0.00000 0.00006 0.00005 -0.00001 0.00005 0.00004 -0.00007 0.00002 -0.00006 0.00003 0.00004 -0.00004 0.00006 -0.00002 0.00003 -0.00000 0.00001 -0.00002 0.00008 -0.00007 0.00009 -0.00005 -0.00015 0.00001 0.00015 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00006 0.00004 0.00002 0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00010 0.00005 -0.00007 0.00008 0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00005 0.00004 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00018 0.00018 0.00019 0.00021 0.00021 0.00022 0.00002 0.00005 0.00003 -0.00002 0.00002 -0.00000 -0.00012 -0.00009 -0.00009 -0.00005 0.00019 0.00016 0.00041 0.00038 0.00018 0.00014 -0.00002 -0.00006 -0.00008 -0.00020 0.00010 -0.00003 -0.00013 -0.00000 0.00012 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00025 0.00024 0.00024 0.00022 0.00021 0.00022 0.00024 0.00023 0.00023 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00004 -0.00002 0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 3.31223 3.31230 3.32419 2.74115 2.57282 2.32843 2.79206 2.78145 2.54133 2.71347 2.62975 2.59545 2.47929 2.62384 2.89149 2.06027 2.05977 2.86583 2.06676 2.05253 2.88969 2.06652 2.06877 2.06612 2.06359 2.06881 2.06579 2.06861 2.64687 2.64621 2.57571 2.03248 2.03707 2.62639 2.62608 2.03799 2.62574 2.04316 2.62573 2.04302 2.01161 2.02932 2.03677 2.19022 2.27486 2.13909 1.86340 1.83975 1.97469 1.88646 1.87661 1.92978 1.92100 1.87160 1.99045 1.88611 1.91997 1.86892 1.92415 1.86928 1.93893 1.90346 1.90680 1.92352 1.91890 1.87085 1.90036 1.91200 1.90386 1.89646 1.95408 1.89683 2.16899 2.05342 2.06078 1.93918 1.93766 1.93831 1.88250 1.88138 1.88238 2.11756 2.11359 2.05083 1.83883 2.12860 2.31555 1.95020 2.12352 2.20930 2.07549 2.07852 2.12915 2.07316 2.08003 2.12996 1.93238 2.12454 2.22625 2.06286 2.10428 2.11603 2.06235 2.10581 2.11503 2.07669 2.07528 2.13121 -3.07076 1.14066 -0.93363 1.57591 -1.61969 1.47853 -2.66164 -0.64639 -1.42994 0.71308 2.72833 1.24154 -0.83429 -2.86957 -2.15633 2.05102 0.01575 0.03189 -3.11205 -2.85245 0.28679 -2.32256 0.82123 0.68707 -2.45233 3.03509 -0.08787 0.00958 -3.11338 -3.05575 0.10412 -0.01910 3.14077 0.01994 -3.14103 -0.01355 3.12171 -3.13197 1.02769 -1.01201 1.03243 -1.09109 -3.13079 -1.03216 3.12750 1.08780 1.07673 -3.12498 -1.02982 -3.12089 -1.03941 1.05575 -1.09311 0.98837 3.08353 1.04395 3.13891 -1.05004 -3.12747 -1.03251 1.06173 -1.06892 1.02604 3.12028 -0.04127 3.09197 -3.13073 0.00250 0.04145 -3.09148 3.13104 -0.00189 0.00219 -3.13261 3.12229 -0.01251 3.13250 -0.00566 -0.00072 -3.13888 -3.13337 0.00639 -0.00048 3.13928 -3.14078 -0.00181 -0.00264 3.13633 3.14136 0.00239 0.00162 -3.13735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001072 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.510337e-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 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7528 1.7528 1.7591 1.4506 1.3615 1.2322 1.4775 1.4719 1.3448 1.4359 1.3916 1.3735 1.312 1.3885 1.5301 1.0902 1.09 1.5165 1.0937 1.0862 1.5292 1.0936 1.0947 1.0933 1.092 1.0948 1.0932 1.0947 1.4007 1.4003 1.363 1.0755 1.078 1.3898 1.3897 1.0785 1.3895 1.0812 1.3895 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.2581 116.2721 116.6982 125.4903 130.3424 122.5582 106.7637 105.4093 113.142 108.0858 107.5218 110.5678 110.0657 107.2345 114.0451 108.0664 110.0056 107.0819 110.2447 107.1013 111.0924 109.0598 109.2526 110.21 109.9444 107.1917 108.8814 109.5504 109.0834 108.6592 111.961 108.6794 124.2732 117.6514 118.0753 111.1065 111.02 111.0572 107.859 107.7951 107.8523 121.3276 121.0996 117.504 105.3574 121.9618 132.6696 111.7391 121.6687 126.5826 118.9172 119.0898 121.9913 118.7838 119.1769 122.0375 110.7177 121.7273 127.5539 118.1932 120.5668 121.2396 118.1641 120.6541 121.1817 118.9855 118.9047 122.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 -175.9405 65.3563 -53.4914 90.2913 -92.8026 84.7036 -152.5109 -37.0464 -81.9413 40.8442 156.3088 71.1341 -47.8044 -164.4159 -123.5475 117.514 0.9025 1.834 -178.3026 -163.4287 16.4347 -133.0835 47.0439 39.3426 -140.53 173.8876 -5.0429 0.5501 -178.3804 -175.0774 5.9771 -1.0998 179.9547 1.1502 -179.9674 -0.7833 178.8592 -179.4479 58.8833 -57.9829 59.1549 -62.5139 -179.3801 -59.1371 179.1941 62.3279 61.6777 -179.0618 -59.0183 -178.8262 -59.5657 60.4777 -62.6442 56.6163 176.6597 59.8152 179.8476 -60.1613 -179.19 -59.1576 60.8334 -61.244 58.7883 178.7794 -2.3633 177.1561 -179.3767 0.1428 2.3756 -177.1291 179.3962 -0.1086 0.129 -179.4874 178.8949 -0.7216 179.4784 -0.3251 -0.0402 -179.8438 -179.5293 0.3658 -0.0264 179.8686 -179.9537 -0.1042 -0.1516 179.6979 179.9863 0.1367 0.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484317022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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10.566433 5.831150 10.007628 7.363663 4.307360 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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0.2917457 0.1164649 0.0940927 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= 630 630 630 630 630 MxSgAt= 39 MxSgA2= 39. 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= 626 RedAO= T EigKep= 1.34D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.60D-07 NBFU= 624 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= 633 631 632 633 633 MxSgAt= 39 MxSgA2= 39. 1 -2.11003703e+00 2.01520072e+00 2.76026543e+00 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009902824 -0.011045613 -0.002613653 -0.002953637 0.013995335 0.005536476 0.015169846 -0.003042046 -0.003413926 -0.009158125 0.006169339 -0.005722431 -0.015356242 -0.008721063 -0.012256925 -0.000542559 0.000047988 -0.000788881 0.000518329 -0.001930419 0.000402299 -0.005877087 0.014753602 -0.001894394 0.002217054 -0.008323289 -0.000466569 0.002171111 0.005203582 0.007974054 -0.002758584 0.000990756 0.001890238 -0.002536138 -0.003137049 0.011126107 0.009013266 0.001090990 0.007475108 -0.001115449 -0.003378283 0.000497068 0.005139268 -0.001860731 0.000720353 0.011762764 -0.000552172 -0.000498398 -0.015212058 -0.005807958 0.001719300 0.005835413 0.003083918 -0.000971450 0.003571143 -0.004476064 -0.003339535 0.010504630 0.008388597 -0.001160405 0.001637130 -0.004763957 -0.001405716 0.003876316 0.003319644 0.001202477 -0.008034815 0.001724311 0.001510247 -0.001011558 0.001132921 -0.001242015 -0.000018198 0.000231390 0.000442433 -0.000976508 -0.001381869 0.000290273 0.000228664 0.000008670 -0.001762327 -0.000479053 0.001381811 -0.001312190 0.001208616 0.000919370 0.000921320 0.001395531 0.001613879 -0.000826848 0.000415177 -0.000842715 -0.001916455 0.002181645 -0.000628719 0.000793531 -0.001827523 -0.000395112 0.001355924 -0.000115009 -0.000539100 -0.002266791 -0.000255020 -0.001800146 0.000636144 0.000565104 -0.001456618 -0.000058634 0.000472335 0.000181286 -0.000171419 0.000032687 -0.000524920 -0.000364142 0.000214358 0.000370453 -0.000040248 0.015356242 0.005018971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.90402959198 -2276.90403159993 -0.000002007953 -2276.90403160751 -0.000000007584 -2276.90403162721 -0.000000019693 -2276.90403162819 -0.000000000980 -2276.90403162862 -0.000000000430 -2276.90403162871 -0.000000000094 -2276.90403162884 -0.000000000134 -2276.90403163 8 2.269877636782e+03 -1.012067969525e+04 3.196933540632e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT175954.800S 2021-12-10T04:06:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.409143 0.387761 0.352516 0.024765 -0.445565 0.169465 -0.011854 -0.258595 -0.514038 -0.538490 0.029667 -0.361999 0.174937 -0.653370 -1.332443 0.190028 0.049620 -0.162447 0.296743 -0.531556 -0.610339 -0.367580 0.705648 0.194736 0.182311 0.215916 0.234398 0.154223 0.150946 0.214321 0.205086 0.149033 0.153048 0.148652 0.231889 0.181731 0.168696 0.205995 0.207002 -0.00000 -101.57041 -101.57018 -101.56798 -19.16402 -19.11454 -14.38670 -14.36625 -14.31165 -10.32812 -10.26614 -10.26052 -10.26042 -10.25876 -10.23533 -10.23364 -10.21744 -10.20761 -10.20759 -10.20504 -10.20245 -10.19245 -10.16339 -10.15344 -9.48502 -9.48484 -9.48252 -7.24976 -7.24958 -7.24717 -7.23987 -7.23969 -7.23932 -7.23912 -7.23735 -7.23697 -1.08546 -1.08225 -1.02167 -0.96031 -0.92738 -0.89169 -0.89145 -0.88608 -0.82803 -0.79310 -0.78014 -0.75964 -0.75823 -0.73936 -0.70603 -0.66482 -0.63975 -0.63482 -0.61473 -0.60949 -0.59754 -0.57442 -0.55760 -0.54595 -0.53271 -0.50585 -0.49679 -0.48603 -0.48216 -0.47373 -0.46576 -0.45783 -0.45707 -0.45400 -0.44195 -0.43889 -0.43342 -0.42102 -0.42069 -0.41834 -0.40666 -0.40130 -0.39422 -0.38224 -0.38053 -0.37811 -0.36892 -0.36080 -0.34985 -0.33632 -0.33496 -0.33133 -0.32521 -0.32070 -0.31392 -0.30421 -0.29680 -0.29054 -0.26835 -0.26720 -0.25724 -0.24657 -0.04524 -0.03912 -0.02821 -0.02595 0.00236 0.00847 0.01016 0.01390 0.01698 0.02337 0.02813 0.02998 0.03386 0.03548 0.03976 0.04134 0.04202 0.05221 0.05352 0.05437 0.05863 0.06222 0.06534 0.07383 0.07545 0.07714 0.07795 0.08198 0.08344 0.08676 0.09010 0.09206 0.09547 0.10101 0.10364 0.10555 0.10920 0.11292 0.11697 0.12016 0.12120 0.12593 0.12803 0.13069 0.13619 0.13666 0.13905 0.14303 0.14428 0.14775 0.14934 0.15361 0.15716 0.16061 0.16273 0.16690 0.16790 0.17155 0.17609 0.17740 0.18165 0.18280 0.19006 0.19517 0.19860 0.19941 0.20131 0.20314 0.20608 0.20875 0.21172 0.21418 0.21579 0.21913 0.22037 0.22443 0.22653 0.22810 0.23145 0.23332 0.23581 0.23717 0.23965 0.24202 0.24331 0.24726 0.24907 0.25133 0.25470 0.25868 0.26058 0.26504 0.26850 0.27057 0.27161 0.27833 0.27876 0.28149 0.28394 0.28645 0.28972 0.29162 0.29575 0.30112 0.30394 0.30584 0.31111 0.31307 0.31985 0.32434 0.32942 0.33268 0.33545 0.33948 0.34696 0.34805 0.35415 0.35884 0.36165 0.36934 0.37849 0.37994 0.38741 0.39269 0.39797 0.40848 0.41389 0.42158 0.43258 0.43589 0.43645 0.44710 0.44798 0.45626 0.45670 0.46241 0.46398 0.47137 0.47448 0.48254 0.48288 0.49127 0.49817 0.50056 0.51043 0.51767 0.52449 0.53196 0.53603 0.54096 0.54622 0.55170 0.55556 0.56315 0.57995 0.58770 0.59203 0.59448 0.59641 0.60673 0.61263 0.61352 0.62217 0.62471 0.62811 0.63727 0.64070 0.64495 0.65198 0.65431 0.65829 0.66536 0.67254 0.67433 0.67771 0.68085 0.68448 0.68915 0.69349 0.70459 0.70561 0.71603 0.71951 0.72217 0.73006 0.73340 0.74009 0.74277 0.75176 0.75993 0.76829 0.77623 0.78013 0.79123 0.79910 0.80662 0.81591 0.82284 0.82859 0.83447 0.83521 0.83978 0.84610 0.84854 0.85641 0.85875 0.86603 0.87111 0.87190 0.87516 0.88508 0.88842 0.89754 0.90620 0.90910 0.91544 0.92020 0.92287 0.93434 0.93696 0.94219 0.95353 0.95449 0.96407 0.96674 0.97402 0.97662 0.98633 0.99290 0.99626 1.00405 1.01252 1.01947 1.02402 1.03752 1.03966 1.05174 1.06974 1.07924 1.08377 1.10459 1.11538 1.11844 1.14047 1.14653 1.15972 1.17197 1.17583 1.18882 1.19164 1.20408 1.20860 1.21965 1.22705 1.23268 1.24470 1.25155 1.26419 1.27147 1.28602 1.29082 1.30611 1.30846 1.30879 1.32403 1.32733 1.33693 1.35431 1.36189 1.36433 1.38423 1.40292 1.42291 1.42863 1.45147 1.46299 1.47631 1.47986 1.50299 1.50772 1.53748 1.54468 1.55040 1.55464 1.55815 1.56737 1.57534 1.57886 1.58889 1.59291 1.60112 1.60391 1.60687 1.61760 1.62072 1.63413 1.64635 1.64997 1.66062 1.66866 1.67501 1.68133 1.68730 1.70466 1.71067 1.71911 1.72238 1.73927 1.74176 1.74985 1.75729 1.77342 1.77868 1.78696 1.79907 1.80698 1.81453 1.81835 1.82314 1.84284 1.85054 1.86805 1.87239 1.88034 1.88210 1.88688 1.90069 1.90630 1.91626 1.94120 1.94433 1.95475 1.95847 1.96335 1.97800 2.01761 2.02989 2.05031 2.05546 2.06661 2.07205 2.08545 2.09546 2.10738 2.12893 2.14330 2.15801 2.15876 2.17274 2.18906 2.20120 2.21434 2.22614 2.24457 2.24778 2.25730 2.26809 2.28074 2.28808 2.29005 2.29663 2.31078 2.33032 2.33603 2.35633 2.35866 2.37804 2.38663 2.40587 2.42313 2.43842 2.44177 2.45588 2.46374 2.48163 2.49377 2.51152 2.52048 2.52319 2.53579 2.55052 2.55745 2.55877 2.56722 2.57072 2.57722 2.58161 2.58587 2.59151 2.60688 2.62175 2.62703 2.63881 2.64096 2.65155 2.66571 2.67820 2.68268 2.68373 2.69825 2.70164 2.71240 2.72523 2.73961 2.75321 2.76865 2.77547 2.78076 2.78397 2.78749 2.79886 2.80794 2.81939 2.83731 2.84200 2.84797 2.86553 2.87936 2.88534 2.89628 2.91027 2.92090 2.94070 2.94223 2.94904 2.97327 2.97936 2.99236 3.01449 3.02708 3.04665 3.06525 3.08078 3.11075 3.12599 3.13887 3.16348 3.17363 3.18102 3.22025 3.23579 3.28990 3.32913 3.33296 3.34863 3.36762 3.36870 3.42231 3.42545 3.45705 3.53018 3.58273 3.59540 3.61271 3.62773 3.65926 3.70709 3.71510 3.76629 3.77897 3.80068 3.81858 3.82933 3.83278 3.83590 3.86095 3.88983 3.92837 3.94649 3.98234 4.00164 4.04484 4.04796 4.08626 4.11519 4.16121 4.23077 4.27472 4.30721 4.49448 4.74152 4.80852 4.81006 4.86272 5.10086 5.15677 5.20139 5.23754 5.28878 5.41454 5.77304 5.78208 9.76226 9.81220 9.84484 23.45361 23.78654 23.84387 23.86300 23.86743 23.87799 23.89572 23.91960 23.93437 23.95765 23.98696 23.99552 24.04606 24.11503 24.18186 25.81964 25.89380 25.91326 26.11014 26.27587 26.38212 26.57955 26.66510 26.74457 35.49403 35.57681 35.66272 49.98112 50.02558 215.75230 215.81155 215.84907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.434589 0.387602 0.358735 -0.018233 -0.449940 0.202881 -0.045870 -0.263440 -0.510638 -0.560095 -0.028779 -0.281876 0.223072 -0.650819 -1.239916 0.160770 0.043490 -0.204741 0.363953 -0.515006 -0.734706 -0.504484 0.777952 0.199053 0.188429 0.216452 0.233990 0.154815 0.153056 0.222952 0.203693 0.149593 0.154190 0.149445 0.250597 0.184267 0.171515 0.211053 0.212398 -0.00000 -2.13983659e+00 2.11846388e+00 2.79844371e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4389 5.3846 7.1129 10.4484 -184.4078 -169.3057 -157.9042 20.0838 19.8128 -0.8385 -13.8686 1.2335 12.6351 20.0838 19.8128 -0.8385 -98.9224 92.2230 28.5896 -89.2142 72.2619 80.6037 -20.3932 14.7489 19.4894 -1.4948 -10732.0711 -4097.3387 -1058.8984 374.1883 251.1794 441.2574 -105.7825 70.6365 -43.4463 -2672.5887 -1964.9674 -832.6632 -87.8104 107.8047 34.7268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2276.9040316 3.948E-9 5.902E-6 -10.0794193,-2.0543993,12.1338186,15.0623287,-13.5221754,1.3368659 C01 [X(C15H16Cl3N3O2)] 2.1992082 -2.1548006 2.723673 -0.000000203 -0.000003406 0.000004318 -0.000003457 0.000005571 -0.000001038 0.000000901 0.000000819 0.000006611 -0.000009077 0.000010907 0.000007239 0.000013327 -0.000003919 -0.000000836 0.000000086 0.000002903 -0.000000620 -0.000006260 0.000008553 -0.000013857 0.000012592 -0.000002723 -0.000022419 0.000002957 -0.000002146 0.000000843 -0.000000600 0.000012560 -0.000003264 -0.000003737 0.000002695 0.000000909 0.000004831 -0.000004606 -0.000012831 -0.000014361 -0.000005280 -0.000002620 0.000001317 -0.000001468 0.000005390 0.000001249 -0.000009906 0.000001033 -0.000010094 -0.000007746 -0.000009723 -0.000004151 -0.000015889 0.000010836 0.000008825 0.000003240 0.000002259 0.000005825 -0.000000890 -0.000003008 -0.000001759 0.000006576 0.000002677 -0.000000955 -0.000000115 0.000006399 0.000001337 0.000000478 0.000002593 -0.000000227 0.000003367 0.000004768 0.000003419 -0.000003449 0.000003077 0.000000205 -0.000001029 0.000006394 -0.000002470 0.000002118 0.000001578 -0.000002322 -0.000003091 -0.000003485 0.000001550 -0.000001916 0.000001454 0.000001682 0.000003485 0.000001150 -0.000001335 0.000009008 -0.000000310 -0.000003781 0.000001790 0.000004646 0.000000646 0.000002695 0.000006114 0.000001193 0.000001621 0.000004481 0.000002284 -0.000000805 0.000006085 0.000004092 -0.000006048 -0.000002872 -0.000000380 -0.000005449 -0.000009932 -0.000003296 -0.000002185 -0.000012137 0.000001943 -0.000001229 0.000007660 -0.000001797 0.000004910 0.000000440 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5353,-2.3206,-1.1544;2.3144,2.2329,1.2169;5.8414,-1.1978,-1.0665;.2818,.2768,.2839;-4.2577,-.1605,-.8978;-2.5622,-.3802,.6089;-3.0853,1.7295,-.3727;-3.6258,3.8604,-.7037;-2.824,-1.8315,.6985;-1.702,.1926,1.6569;-3.9869,-2.1764,1.6312;-.2434,-.2076,1.5463;-3.3386,.3229,-.2346;-4.2078,-3.688,1.6996;1.5652,-.0868,.0109;-1.8892,2.4153,-.5613;-4.0943,2.6547,-.4847;1.8553,-1.2674,-.6848;2.6407,.7392,.3598;-2.2463,3.7151,-.7633;3.156,-1.6228,-1.0216;3.9534,.4153,.0386;4.1871,-.7689,-.6497;-3.017,-2.2034,-.3081;-1.909,-2.309,1.0492;-2.0614,-.1675,2.625;-1.7953,1.2747,1.6639;-4.8919,-1.6782,1.2728;-3.776,-1.7842,2.6313;.3084,.2499,2.3719;-.1122,-1.2906,1.5956;-3.3144,-4.2006,2.0707;-5.0371,-3.9332,2.3683;-4.4416,-4.0964,.7113;-.9376,1.9142,-.5489;-5.1306,2.3774,-.3792;-1.5954,4.5536,-.9536;3.3535,-2.5386,-1.5613;4.7668,1.0707,.3172; Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization prochloraz CONF773 water EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5353,-2.3206,-1.1544;2.3144,2.2329,1.2169;5.8414,-1.1978,-1.0665;.2818,.2768,.2839;-4.2577,-.1605,-.8978;-2.5622,-.3802,.6089;-3.0853,1.7295,-.3727;-3.6258,3.8604,-.7037;-2.8239,-1.8315,.6985;-1.702,.1926,1.6569;-3.9869,-2.1764,1.6312;-.2434,-.2076,1.5463;-3.3386,.3229,-.2346;-4.2078,-3.688,1.6996;1.5652,-.0868,.0109;-1.8892,2.4153,-.5613;-4.0943,2.6547,-.4847;1.8553,-1.2674,-.6848;2.6407,.7392,.3598;-2.2463,3.7151,-.7633;3.156,-1.6228,-1.0216;3.9534,.4153,.0386;4.1871,-.7689,-.6497;-3.017,-2.2034,-.3081;-1.909,-2.309,1.0492;-2.0614,-.1675,2.625;-1.7953,1.2747,1.6639;-4.8919,-1.6782,1.2728;-3.776,-1.7842,2.6313;.3084,.2499,2.3719;-.1122,-1.2906,1.5956;-3.3144,-4.2006,2.0707;-5.0371,-3.9332,2.3683;-4.4416,-4.0964,.7113;-.9376,1.9142,-.5489;-5.1306,2.3774,-.3792;-1.5954,4.5536,-.9536;3.3535,-2.5386,-1.5613;4.7668,1.0707,.3172; Optimization prochloraz CONF773 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF773/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 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7528 1.7528 1.7591 1.4506 1.3615 1.2322 1.4775 1.4719 1.3448 1.4359 1.3916 1.3735 1.312 1.3885 1.5301 1.0902 1.09 1.5165 1.0937 1.0862 1.5292 1.0936 1.0947 1.0933 1.092 1.0948 1.0932 1.0947 1.4007 1.4003 1.363 1.0755 1.078 1.3898 1.3897 1.0785 1.3895 1.0812 1.3895 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.2581 116.2721 116.6982 125.4903 130.3424 122.5582 106.7637 105.4093 113.142 108.0858 107.5218 110.5678 110.0657 107.2345 114.0451 108.0664 110.0056 107.0819 110.2447 107.1013 111.0924 109.0598 109.2526 110.21 109.9444 107.1917 108.8814 109.5504 109.0834 108.6592 111.961 108.6794 124.2732 117.6514 118.0753 111.1065 111.02 111.0572 107.859 107.7951 107.8523 121.3276 121.0996 117.504 105.3574 121.9618 132.6696 111.7391 121.6687 126.5826 118.9172 119.0898 121.9913 118.7838 119.1769 122.0375 110.7177 121.7273 127.5539 118.1932 120.5668 121.2396 118.1641 120.6541 121.1817 118.9855 118.9047 122.1097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -175.9405 65.3563 -53.4914 90.2913 -92.8026 84.7036 -152.5109 -37.0464 -81.9413 40.8442 156.3088 71.1341 -47.8044 -164.4159 -123.5475 117.514 0.9025 1.834 -178.3026 -163.4287 16.4347 -133.0835 47.0439 39.3426 -140.53 173.8876 -5.0429 0.5501 -178.3804 -175.0774 5.9771 -1.0998 179.9547 1.1502 -179.9674 -0.7833 178.8592 -179.4479 58.8833 -57.9829 59.1549 -62.5139 -179.3801 -59.1371 179.1941 62.3279 61.6777 -179.0618 -59.0183 -178.8262 -59.5657 60.4777 -62.6442 56.6163 176.6597 59.8152 179.8476 -60.1613 -179.19 -59.1576 60.8334 -61.244 58.7883 178.7794 -2.3633 177.1561 -179.3767 0.1428 2.3756 -177.1291 179.3962 -0.1086 0.129 -179.4874 178.8949 -0.7216 179.4784 -0.3251 -0.0402 -179.8438 -179.5293 0.3658 -0.0264 179.8686 -179.9537 -0.1042 -0.1516 179.6979 179.9863 0.1367 0.0918 -179.7578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00223 0.00268 0.00303 0.00401 0.00544 0.00605 0.00703 0.01135 0.01329 0.01656 0.01715 0.01897 0.01980 0.02032 0.02349 0.02486 0.02531 0.02676 0.02952 0.03018 0.03136 0.03290 0.03699 0.03843 0.04228 0.04311 0.04489 0.04512 0.04733 0.04917 0.05191 0.05603 0.06003 0.06145 0.06728 0.07006 0.08307 0.08670 0.09986 0.10317 0.10582 0.10710 0.11605 0.11748 0.12008 0.12166 0.12836 0.13682 0.13730 0.14350 0.15486 0.15578 0.15785 0.15839 0.16089 0.17490 0.18491 0.18555 0.19054 0.20631 0.21761 0.22046 0.22473 0.22795 0.23420 0.23575 0.23715 0.24818 0.25047 0.25242 0.25548 0.25940 0.27567 0.29456 0.29550 0.31147 0.31995 0.32648 0.32701 0.32907 0.33122 0.33253 0.33407 0.33651 0.33672 0.33809 0.34145 0.34522 0.34940 0.35267 0.36512 0.36561 0.36616 0.37101 0.37462 0.37583 0.37649 0.39670 0.39833 0.42360 0.43144 0.45824 0.46308 0.46764 0.47058 0.48758 0.51075 0.57238 0.66861 0.74399 Angle between quadratic step and forces= 75.33 degrees. 1 2 0.00041352 0.00000012 0.00000007 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 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.31222 3.31230 3.32419 2.74114 2.57282 2.32844 2.79206 2.78144 2.54133 2.71346 2.62978 2.59547 2.47927 2.62384 2.89149 2.06027 2.05976 2.86584 2.06676 2.05254 2.88969 2.06653 2.06877 2.06612 2.06358 2.06881 2.06579 2.06862 2.64687 2.64621 2.57570 2.03247 2.03707 2.62640 2.62608 2.03800 2.62573 2.04316 2.62574 2.04302 2.01163 2.02933 2.03677 2.19022 2.27490 2.13904 1.86338 1.83974 1.97470 1.88645 1.87661 1.92977 1.92101 1.87159 1.99046 1.88611 1.91996 1.86893 1.92413 1.86927 1.93893 1.90345 1.90682 1.92353 1.91889 1.87085 1.90034 1.91202 1.90386 1.89646 1.95409 1.89681 2.16898 2.05340 2.06080 1.93918 1.93766 1.93831 1.88249 1.88138 1.88238 2.11757 2.11359 2.05083 1.83883 2.12864 2.31552 1.95022 2.12352 2.20928 2.07550 2.07851 2.12915 2.07317 2.08003 2.12996 1.93239 2.12454 2.22624 2.06286 2.10429 2.11603 2.06235 2.10581 2.11502 2.07669 2.07528 2.13122 -3.07074 1.14068 -0.93360 1.57588 -1.61971 1.47836 -2.66182 -0.64658 -1.43014 0.71287 2.72810 1.24153 -0.83434 -2.86960 -2.15631 2.05101 0.01575 0.03201 -3.11197 -2.85237 0.28684 -2.32275 0.82107 0.68666 -2.45271 3.03491 -0.08801 0.00960 -3.11332 -3.05568 0.10432 -0.01920 3.14080 0.02008 -3.14102 -0.01367 3.12168 -3.13196 1.02771 -1.01199 1.03245 -1.09107 -3.13077 -1.03214 3.12753 1.08783 1.07648 -3.12522 -1.03006 -3.12111 -1.03962 1.05554 -1.09335 0.98814 3.08329 1.04397 3.13893 -1.05001 -3.12746 -1.03250 1.06174 -1.06891 1.02605 3.12029 -0.04125 3.09196 -3.13071 0.00249 0.04146 -3.09149 3.13105 -0.00189 0.00225 -3.13265 3.12230 -0.01259 3.13249 -0.00567 -0.00070 -3.13887 -3.13338 0.00638 -0.00046 3.13930 -3.14079 -0.00182 -0.00265 3.13632 3.14135 0.00238 0.00160 -3.13737 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 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 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00004 -0.00005 0.00004 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00003 0.00002 0.00005 -0.00007 0.00006 0.00003 0.00002 -0.00006 0.00004 0.00000 0.00005 -0.00005 0.00002 -0.00004 -0.00003 0.00003 -0.00000 0.00003 0.00002 0.00001 0.00002 -0.00006 -0.00000 0.00002 0.00001 0.00004 -0.00003 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00010 0.00013 0.00010 -0.00001 -0.00002 0.00050 0.00055 0.00060 0.00031 0.00036 0.00041 0.00006 0.00010 0.00008 0.00026 0.00031 0.00029 -0.00028 -0.00028 -0.00048 -0.00048 0.00051 0.00051 0.00078 0.00079 0.00023 0.00013 -0.00002 -0.00011 -0.00013 -0.00028 0.00008 -0.00006 -0.00011 0.00005 0.00010 -0.00002 -0.00001 -0.00003 -0.00002 -0.00006 -0.00008 -0.00007 -0.00008 -0.00010 -0.00010 0.00031 0.00028 0.00027 0.00025 0.00022 0.00021 0.00029 0.00025 0.00024 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00004 0.00001 0.00004 0.00002 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 0.00007 0.00006 0.00019 -0.00001 -0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00004 0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00004 -0.00005 0.00004 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00003 0.00002 0.00005 -0.00007 0.00006 0.00003 0.00002 -0.00006 0.00004 0.00000 0.00005 -0.00005 0.00002 -0.00004 -0.00003 0.00003 -0.00000 0.00003 0.00002 0.00001 0.00002 -0.00006 -0.00000 0.00002 0.00001 0.00004 -0.00003 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00010 0.00013 0.00010 -0.00001 -0.00002 0.00050 0.00055 0.00060 0.00031 0.00036 0.00041 0.00006 0.00010 0.00008 0.00026 0.00031 0.00029 -0.00028 -0.00028 -0.00048 -0.00048 0.00051 0.00051 0.00078 0.00079 0.00023 0.00013 -0.00002 -0.00011 -0.00013 -0.00028 0.00008 -0.00006 -0.00011 0.00005 0.00010 -0.00002 -0.00001 -0.00003 -0.00002 -0.00006 -0.00008 -0.00007 -0.00008 -0.00010 -0.00010 0.00031 0.00028 0.00027 0.00025 0.00022 0.00021 0.00029 0.00025 0.00024 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00004 0.00001 0.00004 0.00002 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 0.00007 0.00006 0.00019 -0.00001 -0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00004 3.31224 3.31232 3.32419 2.74112 2.57285 2.32842 2.79207 2.78143 2.54131 2.71349 2.62974 2.59542 2.47931 2.62381 2.89149 2.06027 2.05976 2.86585 2.06677 2.05252 2.88969 2.06652 2.06878 2.06612 2.06358 2.06881 2.06579 2.06861 2.64686 2.64622 2.57573 2.03249 2.03707 2.62639 2.62607 2.03800 2.62573 2.04316 2.62573 2.04302 2.01159 2.02930 2.03679 2.19027 2.27483 2.13911 1.86341 1.83976 1.97464 1.88649 1.87661 1.92982 1.92095 1.87162 1.99042 1.88609 1.91999 1.86893 1.92416 1.86929 1.93894 1.90348 1.90675 1.92352 1.91891 1.87086 1.90037 1.91198 1.90390 1.89644 1.95405 1.89684 2.16899 2.05344 2.06076 1.93918 1.93766 1.93830 1.88250 1.88138 1.88238 2.11759 2.11357 2.05082 1.83883 2.12860 2.31556 1.95019 2.12353 2.20931 2.07549 2.07851 2.12915 2.07316 2.08003 2.12997 1.93237 2.12453 2.22626 2.06286 2.10428 2.11604 2.06234 2.10580 2.11504 2.07669 2.07528 2.13122 -3.07064 1.14081 -0.93350 1.57587 -1.61973 1.47886 -2.66127 -0.64598 -1.42984 0.71323 2.72851 1.24158 -0.83424 -2.86952 -2.15605 2.05132 0.01604 0.03173 -3.11225 -2.85285 0.28636 -2.32224 0.82158 0.68744 -2.45192 3.03514 -0.08788 0.00959 -3.11344 -3.05581 0.10404 -0.01912 3.14074 0.01997 -3.14098 -0.01358 3.12166 -3.13197 1.02768 -1.01202 1.03239 -1.09115 -3.13084 -1.03222 3.12743 1.08773 1.07679 -3.12494 -1.02980 -3.12085 -1.03940 1.05574 -1.09306 0.98839 3.08354 1.04395 3.13891 -1.05004 -3.12745 -1.03248 1.06175 -1.06888 1.02609 3.12033 -0.04123 3.09199 -3.13069 0.00254 0.04145 -3.09151 3.13103 -0.00192 0.00220 -3.13257 3.12237 -0.01241 3.13248 -0.00568 -0.00073 -3.13889 -3.13338 0.00635 -0.00046 3.13927 -3.14079 -0.00182 -0.00266 3.13631 3.14138 0.00240 0.00165 -3.13732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001726 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.226748e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7528 1.7528 1.7591 1.4506 1.3615 1.2322 1.4775 1.4719 1.3448 1.4359 1.3916 1.3735 1.312 1.3885 1.5301 1.0902 1.09 1.5165 1.0937 1.0862 1.5292 1.0936 1.0947 1.0933 1.092 1.0948 1.0932 1.0947 1.4007 1.4003 1.363 1.0755 1.078 1.3898 1.3897 1.0785 1.3895 1.0812 1.3895 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.2581 116.2721 116.6982 125.4903 130.3424 122.5582 106.7637 105.4093 113.142 108.0858 107.5218 110.5678 110.0657 107.2345 114.0451 108.0664 110.0056 107.0819 110.2447 107.1013 111.0924 109.0598 109.2526 110.21 109.9444 107.1917 108.8814 109.5504 109.0834 108.6592 111.961 108.6794 124.2732 117.6514 118.0753 111.1065 111.02 111.0572 107.859 107.7951 107.8523 121.3276 121.0996 117.504 105.3574 121.9618 132.6696 111.7391 121.6687 126.5826 118.9172 119.0898 121.9913 118.7838 119.1769 122.0375 110.7177 121.7273 127.5539 118.1932 120.5668 121.2396 118.1641 120.6541 121.1817 118.9855 118.9047 122.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 -175.9405 65.3563 -53.4914 90.2913 -92.8026 84.7036 -152.5109 -37.0464 -81.9413 40.8442 156.3088 71.1341 -47.8044 -164.4159 -123.5475 117.514 0.9025 1.834 -178.3026 -163.4287 16.4347 -133.0835 47.0439 39.3426 -140.53 173.8876 -5.0429 0.5501 -178.3804 -175.0774 5.9771 -1.0998 179.9547 1.1502 -179.9674 -0.7833 178.8592 -179.4479 58.8833 -57.9829 59.1549 -62.5139 -179.3801 -59.1371 179.1941 62.3279 61.6777 -179.0618 -59.0183 -178.8262 -59.5657 60.4777 -62.6442 56.6163 176.6597 59.8152 179.8476 -60.1613 -179.19 -59.1576 60.8334 -61.244 58.7883 178.7794 -2.3633 177.1561 -179.3767 0.1428 2.3756 -177.1291 179.3962 -0.1086 0.129 -179.4874 178.8949 -0.7216 179.4784 -0.3251 -0.0402 -179.8438 -179.5293 0.3658 -0.0264 179.8686 -179.9537 -0.1042 -0.1516 179.6979 179.9863 0.1367 0.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 649 A 626 A 626 1007 649 97 97 2377.0010185737 39 39 39 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 -0.0477319287 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.433451 0.000000 5.424256 5.424331 0.000000 2.979802 2.971239 5.908182 0.000000 5.263575 7.307054 10.153656 4.711186 0.000000 4.058208 5.565891 8.607886 2.936953 2.278817 0.000000 5.488477 5.651338 9.420039 3.725537 2.285213 2.384940 0.000000 7.464799 6.451659 10.739927 5.393335 4.074890 4.564731 2.223174 0.000000 3.867454 6.571999 8.865939 3.776595 2.719564 1.477495 3.727834 5.916706 0.000000 4.384676 4.526353 8.139592 2.414072 3.630804 1.471874 2.897421 4.767204 2.504913 0.000000 5.313253 7.701922 10.238634 5.104395 3.245419 2.510220 4.481563 6.482673 1.530109 3.291433 0.000000 3.516389 3.550655 6.695680 1.450551 4.700037 2.507050 3.938487 5.749101 3.164661 1.516536 4.230446 0.000000 4.779201 6.140952 9.342161 3.657647 1.232155 1.344816 1.435900 3.580063 2.403531 2.504653 3.185579 3.610144 0.000000 5.701974 8.822067 10.716260 6.154667 4.380841 3.852162 5.907904 7.943079 2.522618 4.619504 1.529159 5.277556 4.536916 0.000000 2.721807 2.719714 4.547669 1.361479 5.893814 4.180757 5.007319 6.560304 4.772965 3.669030 6.149533 2.375518 4.926922 7.010506 0.000000 5.353354 4.567877 8.548205 3.162455 3.515353 3.104308 1.391617 2.263768 4.527266 3.145727 5.503684 3.745683 2.566228 6.909196 4.303525 0.000000 6.828959 6.644141 10.672287 5.039414 2.849974 3.571182 1.373465 1.311976 4.810351 4.046119 5.275176 5.210255 2.463914 6.709155 6.307964 2.219360 0.000000 1.752754 4.009860 4.004927 2.408001 6.216085 4.687743 5.786933 7.505838 4.911932 4.502154 6.349870 3.241201 5.450476 6.950227 1.400664 5.253423 7.128807 0.000000 4.010956 1.752794 4.003808 2.404999 7.069635 5.327815 5.857077 7.081178 6.048657 4.565156 7.351345 3.259244 6.023185 8.264220 1.400314 4.917115 7.052852 2.394641 0.000000 6.657264 5.188254 9.467779 4.394335 4.368513 4.330555 2.190676 1.388478 5.765008 4.308293 6.593376 4.973265 3.602721 8.044772 5.438806 1.363003 2.148773 6.453978 5.830970 0.000000 2.715229 4.537140 2.719173 3.684234 7.557595 6.074574 7.114318 8.726999 6.225924 5.836983 7.639651 4.489206 6.825276 8.117595 2.440523 6.478597 8.435149 1.389830 2.784383 7.598974 0.000000 4.537791 2.716317 2.718067 3.682361 8.284388 6.588709 7.172195 8.358526 7.170515 5.886602 8.503003 4.502724 7.297674 9.284443 2.440616 6.204508 8.369824 2.785079 1.389662 7.068790 2.431820 0.000000 3.999739 4.000233 1.759086 4.149226 8.470351 6.876636 7.694616 9.081605 7.218148 6.397373 8.602161 4.976639 7.615759 9.193176 2.788583 6.860626 8.962657 2.384742 2.384238 7.842651 1.389478 1.389481 0.000000 3.653634 7.101413 8.947472 4.169401 2.461851 2.090876 3.934034 6.107153 1.090246 3.366186 2.168408 3.887735 2.547715 2.766326 5.057450 4.761122 4.979209 4.975670 6.412083 5.985782 6.241162 7.454138 7.353465 0.000000 3.291046 6.204350 8.110463 3.474392 3.731355 2.083448 4.440134 6.639378 1.089981 2.582649 2.161878 2.727079 3.258584 2.758452 4.252767 4.991239 5.636104 4.273368 5.519679 6.299833 5.514841 6.543003 6.513120 1.755240 0.000000 5.065909 5.185799 8.783138 3.342005 4.151380 2.088298 3.692362 5.454502 2.657497 1.093682 2.954817 2.114336 3.170075 4.225797 4.471290 4.105228 4.665550 5.244556 5.297522 5.156480 6.529744 6.573233 7.080228 3.696112 2.663180 0.000000 5.128474 4.243540 8.478671 2.686055 3.832185 2.107134 2.453360 3.955010 3.411623 1.086157 4.088322 2.149321 2.625322 5.518139 3.984851 2.502239 3.435993 5.030468 4.654684 3.471331 6.334296 6.035560 6.731895 4.180757 3.637820 1.753431 0.000000 5.979910 8.199449 10.995787 5.618496 2.723365 2.748314 4.193276 6.015409 2.151727 3.717943 1.093558 4.883243 2.947775 2.165543 6.768969 5.397812 4.743219 7.037474 7.963571 6.342871 8.368794 9.173108 9.324789 2.508060 3.057082 3.481766 4.296715 0.000000 5.762547 7.431735 10.320454 5.120899 3.914383 2.744935 4.674071 6.557885 2.155078 3.026330 1.094747 4.017701 3.583918 2.163066 6.186734 5.602487 5.432653 6.555527 7.259602 6.641163 7.837243 8.444143 8.672183 3.064548 2.502800 2.356621 3.770407 1.761260 0.000000 4.369614 3.048010 6.673227 2.088282 5.631041 3.427187 4.608665 6.162259 4.116350 2.134538 4.988480 1.093341 4.483280 6.029496 2.695744 4.256987 5.772935 3.746722 3.118917 5.325746 4.809503 4.330981 5.021145 4.925338 3.635127 2.419590 2.444832 5.654125 4.570264 0.000000 3.007133 4.295010 6.522355 2.081424 4.967790 2.793698 4.672747 6.645671 2.907026 2.175087 3.974742 1.092001 4.045015 4.746761 2.602718 4.641462 5.979063 3.011948 3.636785 5.930873 4.200180 4.675874 4.878307 3.590904 2.136351 2.473959 3.068924 4.806237 3.839200 1.775564 0.000000 5.362504 8.590836 10.133491 6.014321 5.101319 4.159097 6.417809 8.530731 2.781330 4.698007 2.177735 5.064560 5.077049 1.094769 6.706443 7.261391 7.357441 6.551517 7.924180 8.475237 7.620608 8.846306 8.686197 3.120157 2.568421 4.259499 5.696683 3.080205 2.523138 5.746508 4.352897 0.000000 6.786899 9.663885 11.731209 7.096408 5.050502 4.673802 6.586980 8.495211 3.478959 5.352667 2.175443 6.126552 5.270115 1.093170 7.996354 7.667748 7.240701 7.995798 9.209462 8.723021 9.162749 10.255028 10.208166 3.773025 3.763363 4.806356 6.174756 2.511239 2.505513 6.787663 5.642193 1.768496 0.000000 5.603964 9.271446 10.830622 6.451216 4.256082 4.165707 6.079124 8.122732 2.783282 5.176441 2.177038 5.783150 4.652039 1.094664 7.255953 7.108886 6.864970 7.042978 8.582912 8.247003 8.175899 9.554283 9.347691 2.579151 3.118209 4.976399 6.062987 2.523109 3.078287 6.649112 5.234315 1.768984 1.768336 0.000000 4.524327 3.714167 7.477118 2.204969 3.930573 3.040386 2.162866 3.322408 4.375484 2.900638 5.548316 3.061681 2.897548 6.865440 3.252863 1.075538 3.243005 4.235704 3.874381 2.236455 5.430614 5.149156 5.785471 4.619164 4.618737 3.958560 2.457871 5.644502 5.643413 3.585166 3.943446 7.064131 7.714121 7.070624 0.000000 7.401016 7.615578 11.560276 5.843575 2.733450 3.895809 2.145468 2.137538 4.919067 4.546919 5.107526 5.854465 2.730115 6.477774 7.145491 3.246766 1.077973 7.885497 7.976473 3.202564 9.224037 9.302919 9.838319 5.045430 5.863537 4.992177 4.063818 4.385592 5.311924 6.455855 6.522128 7.250506 6.883357 6.601063 4.221962 0.000000 7.199613 5.038156 9.401962 4.831865 5.414250 5.264824 3.245474 2.160061 6.708868 5.083740 7.595623 5.544969 4.631944 9.043668 5.696704 2.193796 3.173420 6.772230 5.849726 1.078461 7.792834 6.992779 7.864994 6.935063 7.155734 5.942438 4.200298 7.393184 7.600937 5.762413 6.546206 9.420037 9.741972 9.257208 2.750069 4.190955 0.000000 2.855721 5.618314 2.869176 4.557000 8.001663 6.660624 7.815901 9.507613 6.615687 6.585926 8.012728 5.294189 7.398092 8.314285 3.417795 7.281974 9.143235 2.151502 3.865571 8.432262 1.081195 3.412505 2.158209 6.501230 5.878890 7.243547 7.173134 8.761250 8.305208 5.702443 4.851261 7.772672 9.369534 8.267696 6.266278 9.876500 8.669507 0.000000 5.618891 2.859126 2.866256 4.554845 9.188841 7.476949 7.909926 8.902929 8.135615 6.664196 9.428529 5.314818 8.158513 10.251807 3.418236 6.847095 9.037238 3.866193 2.152202 7.572609 3.412046 1.081117 2.157545 8.467495 7.518290 7.313277 6.702009 10.087671 9.299743 4.977217 5.569129 9.806506 11.196525 10.566433 5.831150 10.007628 7.363663 4.307360 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,2.1284,-1.2687;-2.0466,-2.3941,1.5557;-6.124,.493,-.5568;-.3342,-.3189,.2949;3.9962,.4802,-1.3796;2.4419,.6396,.2792;3.0882,-1.4736,-.6178;3.8174,-3.5587,-.8695;2.5554,2.1124,.25;1.7538,.0621,1.4452;3.7603,2.6384,1.0327;.2571,.3062,1.4628;3.2027,-.0425,-.5952;3.8249,4.1653,.983;-1.6694,-.1056,.1353;1.9591,-2.2869,-.6371;4.1741,-2.2996,-.7765;-2.1498,.9863,-.5987;-2.6119,-1.0068,.6456;2.431,-3.556,-.7937;-3.5075,1.1851,-.8193;-3.9766,-.8394,.4437;-4.4008,.2623,-.2891;2.6087,2.4272,-.7924;1.6334,2.5208,.6639;2.1655,.5258,2.346;1.9618,-1.002,1.51;4.674,2.2078,.6136;3.6909,2.3012,2.0719;-.1599,-.1424,2.3684;.017,1.3714,1.4576;2.9226,4.6123,1.4126;4.6846,4.5399,1.5448;3.9165,4.5218,-.0479;.9654,-1.8834,-.5567;5.1804,-1.9137,-.7974;1.8575,-4.4667,-.8621;-3.8529,2.0349,-1.3916;-4.6846,-1.5503,.8463; 0.2917457 0.1164649 0.0940927 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= 626 RedAO= T EigKep= 1.34D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.60D-07 NBFU= 624 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= 633 631 632 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90403162877 -2276.90403162876 0.000000000015 -2276.90403163 2 2.269877636181e+03 -1.012067969637e+04 3.196933542351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.70D+02 7.11D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 4.59D+01 1.26D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 3.80D-01 7.08D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 1.96D-03 4.33D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 7.37D-06 2.61D-04. 106 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 1.81D-08 1.13D-05. 57 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.26D-11 4.84D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 5.06D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 751 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.138 2.849 360.198 -7.092 -33.299 268.780 405.367 1.633 377.923 -10.636 -42.180 286.027 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103634.300S 2021-12-10T05:18:58.000 -101.57041 -101.57018 -101.56798 -19.16402 -19.11454 -14.38670 -14.36625 -14.31165 -10.32812 -10.26614 -10.26052 -10.26042 -10.25876 -10.23533 -10.23364 -10.21744 -10.20761 -10.20759 -10.20504 -10.20245 -10.19245 -10.16339 -10.15344 -9.48502 -9.48484 -9.48252 -7.24976 -7.24958 -7.24717 -7.23987 -7.23969 -7.23932 -7.23912 -7.23735 -7.23697 -1.08546 -1.08225 -1.02167 -0.96031 -0.92738 -0.89169 -0.89145 -0.88608 -0.82803 -0.79310 -0.78014 -0.75964 -0.75823 -0.73936 -0.70603 -0.66482 -0.63975 -0.63482 -0.61473 -0.60949 -0.59754 -0.57442 -0.55760 -0.54595 -0.53271 -0.50585 -0.49679 -0.48603 -0.48216 -0.47373 -0.46576 -0.45783 -0.45707 -0.45400 -0.44195 -0.43889 -0.43342 -0.42102 -0.42069 -0.41834 -0.40666 -0.40130 -0.39422 -0.38224 -0.38053 -0.37811 -0.36892 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2.28074 2.28808 2.29005 2.29663 2.31078 2.33032 2.33603 2.35633 2.35866 2.37804 2.38663 2.40587 2.42313 2.43842 2.44177 2.45588 2.46374 2.48163 2.49377 2.51152 2.52048 2.52319 2.53579 2.55052 2.55745 2.55877 2.56722 2.57072 2.57722 2.58161 2.58587 2.59151 2.60688 2.62175 2.62703 2.63881 2.64096 2.65155 2.66571 2.67820 2.68268 2.68373 2.69825 2.70164 2.71240 2.72523 2.73961 2.75321 2.76865 2.77547 2.78076 2.78397 2.78749 2.79886 2.80794 2.81939 2.83731 2.84200 2.84797 2.86553 2.87936 2.88534 2.89628 2.91027 2.92090 2.94070 2.94223 2.94904 2.97327 2.97936 2.99236 3.01449 3.02708 3.04665 3.06525 3.08078 3.11075 3.12599 3.13887 3.16348 3.17363 3.18102 3.22025 3.23579 3.28990 3.32913 3.33296 3.34863 3.36762 3.36870 3.42231 3.42545 3.45705 3.53018 3.58273 3.59540 3.61271 3.62773 3.65926 3.70709 3.71510 3.76629 3.77897 3.80068 3.81858 3.82933 3.83278 3.83590 3.86095 3.88983 3.92837 3.94649 3.98234 4.00164 4.04484 4.04796 4.08626 4.11519 4.16121 4.23077 4.27472 4.30721 4.49448 4.74152 4.80852 4.81006 4.86272 5.10086 5.15677 5.20139 5.23754 5.28878 5.41454 5.77304 5.78208 9.76226 9.81220 9.84484 23.45361 23.78654 23.84387 23.86300 23.86743 23.87799 23.89572 23.91960 23.93437 23.95765 23.98696 23.99552 24.04606 24.11503 24.18186 25.81964 25.89380 25.91326 26.11014 26.27587 26.38212 26.57955 26.66510 26.74457 35.49403 35.57681 35.66272 49.98112 50.02558 215.75230 215.81155 215.84907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.434589 0.387602 0.358735 -0.018233 -0.449940 0.202881 -0.045870 -0.263440 -0.510638 -0.560095 -0.028779 -0.281876 0.223072 -0.650819 -1.239916 0.160770 0.043490 -0.204741 0.363953 -0.515006 -0.734706 -0.504484 0.777952 0.199053 0.188429 0.216452 0.233990 0.154815 0.153056 0.222952 0.203693 0.149593 0.154190 0.149445 0.250597 0.184267 0.171515 0.211054 0.212398 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C 0.434589 0.387602 0.358735 -0.018233 -0.449940 0.202881 -0.045870 -0.263440 -0.123155 -0.109653 0.279092 0.144768 0.223072 -0.197591 -1.239916 0.411367 0.227757 -0.204741 0.363953 -0.343491 -0.523653 -0.292086 0.777952 0.00000 -2.13983662e+00 2.11846348e+00 2.79844390e+00 3.86138076e+02 2.84921510e+00 3.60197706e+02 -7.09167294e+00 -3.32985226e+01 2.68779706e+02 -9.0935 -1.1362 -0.0029 -0.0015 -0.0011 6.6109 15.7139 20.2856 26.8443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6796 17.7261 26.8220 40.5562 47.6414 56.3779 59.4006 76.7872 101.6455 129.0309 130.0370 153.1357 175.8602 191.6971 192.4959 205.8890 213.9487 232.8417 243.7255 296.8854 304.1848 337.8520 349.1845 370.0429 374.1195 400.0573 424.4336 437.3460 477.2955 521.8275 541.3060 568.4131 580.9885 588.4082 640.5852 663.2043 676.6152 709.4684 757.5579 763.2669 771.5431 774.2474 791.8452 834.2771 843.5531 872.2558 876.1960 888.3667 889.6668 897.6058 907.1079 920.2586 927.4478 992.7363 1022.1945 1036.3272 1045.1834 1091.4006 1097.8727 1105.2733 1124.0501 1126.1516 1141.9420 1142.3304 1204.4728 1229.6900 1236.5548 1262.1078 1269.6597 1287.4979 1287.9232 1301.7580 1310.0913 1322.5948 1336.3348 1348.0372 1381.7826 1401.9832 1404.2659 1411.2181 1411.6478 1421.3680 1457.2253 1471.2406 1475.4292 1480.6630 1485.2221 1493.0740 1499.7269 1507.6989 1512.6785 1552.3377 1584.0780 1605.0648 1649.2354 3018.1125 3032.1971 3051.0072 3061.6418 3064.7466 3079.0122 3083.2649 3088.8825 3099.4387 3124.5929 3160.2018 3219.3963 3222.6672 3251.8027 3271.4303 3281.9655 6.3492 11.2578 9.0610 5.4464 6.1158 7.2957 5.5652 3.6556 1.9196 6.7537 5.5749 5.4547 7.2357 22.1679 5.1452 5.1596 7.1124 3.6093 1.1468 11.8718 3.3294 3.3389 4.5637 6.2833 10.6897 3.8100 3.7176 8.5247 6.8505 4.9532 3.7157 3.8758 7.0292 3.6012 4.0150 3.4407 4.1255 4.5389 1.1708 6.6892 2.2597 2.0012 11.3953 3.6557 1.4386 1.8252 1.4666 1.3718 1.3741 1.7234 3.8580 6.4876 2.3060 2.1375 3.6998 3.7313 2.8198 1.9141 2.9867 2.4751 1.5730 2.0861 2.7863 2.3687 2.6505 2.2067 1.5742 1.7794 2.4125 1.5618 11.7311 1.5509 1.6519 1.9003 1.2972 1.2980 2.9134 1.3432 1.2488 1.6933 2.0783 1.4949 2.1635 1.5398 1.4401 1.0410 1.2220 1.1267 1.1041 1.2064 2.5930 4.3662 8.7390 6.8642 7.7563 1.0357 1.0611 1.0591 1.0999 1.0705 1.0614 1.1031 1.1011 1.1080 1.1069 1.0940 1.0938 1.0937 1.0947 1.0984 1.1075 0.0009 0.0021 0.0038 0.0053 0.0082 0.0137 0.0116 0.0127 0.0117 0.0662 0.0555 0.0754 0.1318 0.4800 0.1123 0.1289 0.1918 0.1153 0.0401 0.6165 0.1815 0.2245 0.3278 0.5069 0.8815 0.3593 0.3946 0.9607 0.9195 0.7947 0.6415 0.7378 1.3979 0.7346 0.9707 0.8916 1.1128 1.3461 0.3959 2.2960 0.7925 0.7068 4.2098 1.4991 0.6031 0.8182 0.6634 0.6379 0.6408 0.8181 1.8704 3.2371 1.1687 1.2412 2.2777 2.3610 1.8149 1.3434 2.1210 1.7815 1.1710 1.5588 2.1408 1.8211 2.2656 1.9660 1.4182 1.6700 2.2913 1.5254 11.4649 1.5484 1.6705 1.9585 1.3648 1.3898 3.2774 1.5555 1.4509 1.9868 2.4401 1.7795 2.7068 1.9638 1.8470 1.3446 1.5882 1.4798 1.4631 1.6157 3.4958 6.1990 12.9201 10.4190 12.4300 5.5587 5.7481 5.8085 6.0746 5.9244 5.9284 6.1783 6.1896 6.2715 6.3669 6.4369 6.6797 6.6922 6.8199 6.9258 7.0283 0.1921 0.2479 2.8849 1.1545 2.9511 1.7473 1.1524 2.4626 0.3996 2.9437 6.3648 4.1626 3.3889 0.0576 3.2579 0.0378 6.2360 0.1121 0.4194 5.6175 0.7956 1.1826 1.8762 9.1054 3.6793 1.0095 23.2194 12.0679 1.2276 0.0782 11.6255 21.5792 15.8519 16.8946 12.0628 53.9649 15.6018 50.9881 27.4358 37.2888 84.9434 98.5072 155.2597 69.0275 46.3712 17.0324 53.7370 3.6422 1.3470 15.6201 18.6044 9.4944 12.9317 1.5773 168.8790 104.4034 12.5757 54.8197 53.9044 67.3475 23.8036 3.9425 12.8319 60.1902 3.5401 112.3027 10.0245 281.9712 199.2552 5.2358 5.4341 98.2803 15.3656 111.8624 9.9496 84.1921 36.1508 70.8917 6.1144 50.5524 54.6475 121.4337 435.9772 170.9353 171.9380 10.6614 75.9488 31.4102 47.7065 17.8638 3.5399 12.1884 93.4167 40.8671 1188.9223 48.4016 28.7744 21.3624 2.7210 39.2215 34.2469 90.4481 64.4687 34.3960 37.9782 6.5038 7.6015 6.7128 16.8746 13.9099 64.6089 -0.09 -0.00 -0.12 0.07 0.09 0.08 -0.03 -0.14 -0.02 -0.00 0.08 -0.03 0.04 0.00 0.05 0.04 0.03 0.04 -0.04 0.02 -0.01 -0.12 0.00 -0.08 0.12 0.02 0.09 -0.02 0.04 0.01 0.16 -0.08 0.10 -0.01 0.10 -0.03 0.01 0.02 0.03 0.25 -0.08 0.17 -0.01 0.04 -0.02 -0.07 0.06 -0.03 -0.07 -0.01 -0.04 -0.05 -0.01 -0.06 0.02 0.03 0.03 -0.12 0.05 -0.07 -0.06 -0.06 -0.06 0.02 -0.02 0.03 -0.02 -0.07 -0.02 0.12 0.06 0.10 0.15 0.06 0.13 -0.03 0.01 0.03 -0.06 0.03 0.00 0.13 -0.11 0.07 0.16 -0.12 0.08 -0.05 0.14 -0.03 0.03 0.11 -0.08 0.29 -0.05 0.20 0.28 -0.16 0.17 0.26 -0.04 0.18 -0.06 0.09 -0.01 -0.06 -0.05 -0.03 -0.15 0.07 -0.09 -0.09 -0.10 -0.10 0.04 -0.03 0.07 -0.09 0.24 0.20 0.14 -0.06 -0.20 0.00 -0.14 -0.04 0.03 0.13 -0.02 -0.05 -0.11 -0.04 0.01 0.00 0.00 -0.07 -0.05 0.07 -0.11 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0.06 -0.06 0.04 -0.15 -0.00 0.03 -0.16 -0.08 -0.01 -0.04 -0.09 -0.01 0.15 0.08 -0.02 0.07 0.09 0.05 -0.27 0.12 -0.10 0.37 0.05 0.01 -0.07 -0.13 0.04 0.07 -0.00 0.00 0.05 0.01 0.04 0.06 0.02 0.05 0.08 0.02 -0.06 -0.08 0.01 0.03 0.04 0.21 -0.07 0.13 0.03 -0.03 -0.03 0.03 -0.04 -0.00 -0.13 -0.08 -0.09 -0.00 -0.03 -0.09 0.04 -0.01 -0.02 -0.12 0.08 0.03 0.04 0.01 0.03 0.11 -0.04 0.04 -0.20 0.08 -0.06 0.01 0.03 0.05 -0.04 0.06 -0.13 -0.03 -0.11 0.01 0.01 0.02 0.04 0.01 0.03 0.05 -0.13 0.03 -0.18 0.01 -0.00 0.01 0.02 0.00 0.02 0.02 -0.02 -0.01 0.12 -0.09 -0.10 -0.07 -0.03 -0.24 0.07 -0.02 -0.02 0.02 -0.02 -0.03 -0.05 0.10 0.16 -0.23 0.14 0.04 0.06 0.01 0.03 0.05 0.01 0.05 -0.28 0.05 -0.20 -0.29 0.16 0.02 -0.10 0.02 -0.07 -0.01 0.13 -0.16 0.00 -0.19 0.10 -0.20 0.08 -0.28 0.01 -0.01 -0.00 0.02 -0.00 0.01 -0.01 -0.00 0.14 -0.12 -0.04 0.05 -0.03 -0.02 -0.10 -0.06 -0.08 0.06 0.05 0.05 -0.04 -0.00 0.04 -0.08 0.04 0.05 -0.05 0.05 0.03 0.16 0.05 0.04 -0.04 0.01 0.02 -0.08 0.11 -0.04 -0.06 0.01 0.03 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5353,-2.3206,-1.1544;2.3144,2.2329,1.2169;5.8414,-1.1978,-1.0665;.2818,.2768,.2839;-4.2577,-.1605,-.8978;-2.5622,-.3802,.6089;-3.0853,1.7295,-.3727;-3.6258,3.8604,-.7037;-2.824,-1.8315,.6985;-1.702,.1926,1.6569;-3.9869,-2.1764,1.6312;-.2434,-.2076,1.5463;-3.3386,.3229,-.2346;-4.2078,-3.688,1.6996;1.5652,-.0868,.0109;-1.8892,2.4153,-.5613;-4.0943,2.6547,-.4847;1.8553,-1.2674,-.6848;2.6407,.7392,.3598;-2.2463,3.7151,-.7633;3.156,-1.6228,-1.0216;3.9534,.4153,.0386;4.1871,-.7689,-.6497;-3.017,-2.2034,-.3081;-1.909,-2.309,1.0492;-2.0614,-.1675,2.625;-1.7953,1.2747,1.6639;-4.8919,-1.6782,1.2728;-3.776,-1.7842,2.6313;.3084,.2499,2.3719;-.1122,-1.2906,1.5956;-3.3144,-4.2006,2.0707;-5.0371,-3.9332,2.3683;-4.4416,-4.0964,.7113;-.9376,1.9142,-.5489;-5.1306,2.3774,-.3792;-1.5954,4.5536,-.9536;3.3535,-2.5386,-1.5613;4.7668,1.0707,.3172; Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF773/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prochloraz CONF773 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2377.0010185737 39 39 39 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 -0.0477319287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.433451 0.000000 5.424256 5.424331 0.000000 2.979802 2.971239 5.908182 0.000000 5.263575 7.307054 10.153656 4.711186 0.000000 4.058208 5.565891 8.607886 2.936953 2.278817 0.000000 5.488477 5.651338 9.420039 3.725537 2.285213 2.384940 0.000000 7.464799 6.451659 10.739927 5.393335 4.074890 4.564731 2.223174 0.000000 3.867454 6.571999 8.865939 3.776595 2.719564 1.477495 3.727834 5.916706 0.000000 4.384676 4.526353 8.139592 2.414072 3.630804 1.471874 2.897421 4.767204 2.504913 0.000000 5.313253 7.701922 10.238634 5.104395 3.245419 2.510220 4.481563 6.482673 1.530109 3.291433 0.000000 3.516389 3.550655 6.695680 1.450551 4.700037 2.507050 3.938487 5.749101 3.164661 1.516536 4.230446 0.000000 4.779201 6.140952 9.342161 3.657647 1.232155 1.344816 1.435900 3.580063 2.403531 2.504653 3.185579 3.610144 0.000000 5.701974 8.822067 10.716260 6.154667 4.380841 3.852162 5.907904 7.943079 2.522618 4.619504 1.529159 5.277556 4.536916 0.000000 2.721807 2.719714 4.547669 1.361479 5.893814 4.180757 5.007319 6.560304 4.772965 3.669030 6.149533 2.375518 4.926922 7.010506 0.000000 5.353354 4.567877 8.548205 3.162455 3.515353 3.104308 1.391617 2.263768 4.527266 3.145727 5.503684 3.745683 2.566228 6.909196 4.303525 0.000000 6.828959 6.644141 10.672287 5.039414 2.849974 3.571182 1.373465 1.311976 4.810351 4.046119 5.275176 5.210255 2.463914 6.709155 6.307964 2.219360 0.000000 1.752754 4.009860 4.004927 2.408001 6.216085 4.687743 5.786933 7.505838 4.911932 4.502154 6.349870 3.241201 5.450476 6.950227 1.400664 5.253423 7.128807 0.000000 4.010956 1.752794 4.003808 2.404999 7.069635 5.327815 5.857077 7.081178 6.048657 4.565156 7.351345 3.259244 6.023185 8.264220 1.400314 4.917115 7.052852 2.394641 0.000000 6.657264 5.188254 9.467779 4.394335 4.368513 4.330555 2.190676 1.388478 5.765008 4.308293 6.593376 4.973265 3.602721 8.044772 5.438806 1.363003 2.148773 6.453978 5.830970 0.000000 2.715229 4.537140 2.719173 3.684234 7.557595 6.074574 7.114318 8.726999 6.225924 5.836983 7.639651 4.489206 6.825276 8.117595 2.440523 6.478597 8.435149 1.389830 2.784383 7.598974 0.000000 4.537791 2.716317 2.718067 3.682361 8.284388 6.588709 7.172195 8.358526 7.170515 5.886602 8.503003 4.502724 7.297674 9.284443 2.440616 6.204508 8.369824 2.785079 1.389662 7.068790 2.431820 0.000000 3.999739 4.000233 1.759086 4.149226 8.470351 6.876636 7.694616 9.081605 7.218148 6.397373 8.602161 4.976639 7.615759 9.193176 2.788583 6.860626 8.962657 2.384742 2.384238 7.842651 1.389478 1.389481 0.000000 3.653634 7.101413 8.947472 4.169401 2.461851 2.090876 3.934034 6.107153 1.090246 3.366186 2.168408 3.887735 2.547715 2.766326 5.057450 4.761122 4.979209 4.975670 6.412083 5.985782 6.241162 7.454138 7.353465 0.000000 3.291046 6.204350 8.110463 3.474392 3.731355 2.083448 4.440134 6.639378 1.089981 2.582649 2.161878 2.727079 3.258584 2.758452 4.252767 4.991239 5.636104 4.273368 5.519679 6.299833 5.514841 6.543003 6.513120 1.755240 0.000000 5.065909 5.185799 8.783138 3.342005 4.151380 2.088298 3.692362 5.454502 2.657497 1.093682 2.954817 2.114336 3.170075 4.225797 4.471290 4.105228 4.665550 5.244556 5.297522 5.156480 6.529744 6.573233 7.080228 3.696112 2.663180 0.000000 5.128474 4.243540 8.478671 2.686055 3.832185 2.107134 2.453360 3.955010 3.411623 1.086157 4.088322 2.149321 2.625322 5.518139 3.984851 2.502239 3.435993 5.030468 4.654684 3.471331 6.334296 6.035560 6.731895 4.180757 3.637820 1.753431 0.000000 5.979910 8.199449 10.995787 5.618496 2.723365 2.748314 4.193276 6.015409 2.151727 3.717943 1.093558 4.883243 2.947775 2.165543 6.768969 5.397812 4.743219 7.037474 7.963571 6.342871 8.368794 9.173108 9.324789 2.508060 3.057082 3.481766 4.296715 0.000000 5.762547 7.431735 10.320454 5.120899 3.914383 2.744935 4.674071 6.557885 2.155078 3.026330 1.094747 4.017701 3.583918 2.163066 6.186734 5.602487 5.432653 6.555527 7.259602 6.641163 7.837243 8.444143 8.672183 3.064548 2.502800 2.356621 3.770407 1.761260 0.000000 4.369614 3.048010 6.673227 2.088282 5.631041 3.427187 4.608665 6.162259 4.116350 2.134538 4.988480 1.093341 4.483280 6.029496 2.695744 4.256987 5.772935 3.746722 3.118917 5.325746 4.809503 4.330981 5.021145 4.925338 3.635127 2.419590 2.444832 5.654125 4.570264 0.000000 3.007133 4.295010 6.522355 2.081424 4.967790 2.793698 4.672747 6.645671 2.907026 2.175087 3.974742 1.092001 4.045015 4.746761 2.602718 4.641462 5.979063 3.011948 3.636785 5.930873 4.200180 4.675874 4.878307 3.590904 2.136351 2.473959 3.068924 4.806237 3.839200 1.775564 0.000000 5.362504 8.590836 10.133491 6.014321 5.101319 4.159097 6.417809 8.530731 2.781330 4.698007 2.177735 5.064560 5.077049 1.094769 6.706443 7.261391 7.357441 6.551517 7.924180 8.475237 7.620608 8.846306 8.686197 3.120157 2.568421 4.259499 5.696683 3.080205 2.523138 5.746508 4.352897 0.000000 6.786899 9.663885 11.731209 7.096408 5.050502 4.673802 6.586980 8.495211 3.478959 5.352667 2.175443 6.126552 5.270115 1.093170 7.996354 7.667748 7.240701 7.995798 9.209462 8.723021 9.162749 10.255028 10.208166 3.773025 3.763363 4.806356 6.174756 2.511239 2.505513 6.787663 5.642193 1.768496 0.000000 5.603964 9.271446 10.830622 6.451216 4.256082 4.165707 6.079124 8.122732 2.783282 5.176441 2.177038 5.783150 4.652039 1.094664 7.255953 7.108886 6.864970 7.042978 8.582912 8.247003 8.175899 9.554283 9.347691 2.579151 3.118209 4.976399 6.062987 2.523109 3.078287 6.649112 5.234315 1.768984 1.768336 0.000000 4.524327 3.714167 7.477118 2.204969 3.930573 3.040386 2.162866 3.322408 4.375484 2.900638 5.548316 3.061681 2.897548 6.865440 3.252863 1.075538 3.243005 4.235704 3.874381 2.236455 5.430614 5.149156 5.785471 4.619164 4.618737 3.958560 2.457871 5.644502 5.643413 3.585166 3.943446 7.064131 7.714121 7.070624 0.000000 7.401016 7.615578 11.560276 5.843575 2.733450 3.895809 2.145468 2.137538 4.919067 4.546919 5.107526 5.854465 2.730115 6.477774 7.145491 3.246766 1.077973 7.885497 7.976473 3.202564 9.224037 9.302919 9.838319 5.045430 5.863537 4.992177 4.063818 4.385592 5.311924 6.455855 6.522128 7.250506 6.883357 6.601063 4.221962 0.000000 7.199613 5.038156 9.401962 4.831865 5.414250 5.264824 3.245474 2.160061 6.708868 5.083740 7.595623 5.544969 4.631944 9.043668 5.696704 2.193796 3.173420 6.772230 5.849726 1.078461 7.792834 6.992779 7.864994 6.935063 7.155734 5.942438 4.200298 7.393184 7.600937 5.762413 6.546206 9.420037 9.741972 9.257208 2.750069 4.190955 0.000000 2.855721 5.618314 2.869176 4.557000 8.001663 6.660624 7.815901 9.507613 6.615687 6.585926 8.012728 5.294189 7.398092 8.314285 3.417795 7.281974 9.143235 2.151502 3.865571 8.432262 1.081195 3.412505 2.158209 6.501230 5.878890 7.243547 7.173134 8.761250 8.305208 5.702443 4.851261 7.772672 9.369534 8.267696 6.266278 9.876500 8.669507 0.000000 5.618891 2.859126 2.866256 4.554845 9.188841 7.476949 7.909926 8.902929 8.135615 6.664196 9.428529 5.314818 8.158513 10.251807 3.418236 6.847095 9.037238 3.866193 2.152202 7.572609 3.412046 1.081117 2.157545 8.467495 7.518290 7.313277 6.702009 10.087671 9.299743 4.977217 5.569129 9.806506 11.196525 10.566433 5.831150 10.007628 7.363663 4.307360 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,2.1284,-1.2687;-2.0466,-2.3941,1.5557;-6.124,.493,-.5568;-.3342,-.3189,.2949;3.9962,.4802,-1.3796;2.4419,.6396,.2792;3.0882,-1.4736,-.6178;3.8174,-3.5587,-.8695;2.5554,2.1124,.25;1.7538,.0621,1.4452;3.7603,2.6384,1.0327;.2571,.3062,1.4628;3.2027,-.0425,-.5952;3.8249,4.1653,.983;-1.6694,-.1056,.1353;1.9591,-2.2869,-.6371;4.1741,-2.2996,-.7765;-2.1498,.9863,-.5987;-2.6119,-1.0068,.6456;2.431,-3.556,-.7937;-3.5075,1.1851,-.8193;-3.9766,-.8394,.4437;-4.4008,.2623,-.2891;2.6087,2.4272,-.7924;1.6334,2.5208,.6639;2.1655,.5258,2.346;1.9618,-1.002,1.51;4.674,2.2078,.6136;3.6909,2.3012,2.0719;-.1599,-.1424,2.3684;.017,1.3714,1.4576;2.9226,4.6123,1.4126;4.6846,4.5399,1.5448;3.9165,4.5218,-.0479;.9654,-1.8834,-.5567;5.1804,-1.9137,-.7974;1.8575,-4.4667,-.8621;-3.8529,2.0349,-1.3916;-4.6846,-1.5503,.8463; 0.2917457 0.1164649 0.0940927 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= 626 RedAO= T EigKep= 1.34D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.60D-07 NBFU= 624 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= 632 628 628 628 632 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90403162878 -2276.90403162884 -0.000000000060 -2276.90403163 2 2.269877636263e+03 -1.012067969781e+04 3.196933543710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT1563.800S 2021-12-10T05:20:08.000 -101.57041 -101.57018 -101.56798 -19.16402 -19.11454 -14.38670 -14.36625 -14.31165 -10.32812 -10.26614 -10.26052 -10.26042 -10.25876 -10.23533 -10.23364 -10.21744 -10.20761 -10.20759 -10.20504 -10.20245 -10.19245 -10.16339 -10.15344 -9.48502 -9.48484 -9.48252 -7.24976 -7.24958 -7.24717 -7.23987 -7.23969 -7.23932 -7.23912 -7.23735 -7.23697 -1.08546 -1.08225 -1.02167 -0.96031 -0.92738 -0.89169 -0.89145 -0.88608 -0.82803 -0.79310 -0.78014 -0.75964 -0.75823 -0.73936 -0.70603 -0.66482 -0.63975 -0.63482 -0.61473 -0.60949 -0.59754 -0.57442 -0.55760 -0.54595 -0.53271 -0.50585 -0.49679 -0.48603 -0.48216 -0.47373 -0.46576 -0.45783 -0.45707 -0.45400 -0.44195 -0.43889 -0.43342 -0.42102 -0.42069 -0.41834 -0.40666 -0.40130 -0.39422 -0.38224 -0.38053 -0.37811 -0.36892 -0.36080 -0.34985 -0.33632 -0.33496 -0.33133 -0.32521 -0.32070 -0.31392 -0.30421 -0.29680 -0.29054 -0.26835 -0.26720 -0.25724 -0.24657 -0.04524 -0.03912 -0.02821 -0.02595 0.00236 0.00847 0.01016 0.01390 0.01698 0.02337 0.02813 0.02998 0.03386 0.03548 0.03976 0.04134 0.04202 0.05221 0.05352 0.05437 0.05863 0.06222 0.06534 0.07383 0.07545 0.07714 0.07795 0.08198 0.08344 0.08676 0.09010 0.09206 0.09547 0.10101 0.10364 0.10555 0.10920 0.11292 0.11697 0.12016 0.12120 0.12593 0.12803 0.13069 0.13619 0.13666 0.13905 0.14303 0.14428 0.14775 0.14934 0.15361 0.15716 0.16061 0.16273 0.16690 0.16790 0.17155 0.17609 0.17740 0.18165 0.18280 0.19006 0.19517 0.19860 0.19941 0.20131 0.20314 0.20608 0.20875 0.21172 0.21418 0.21579 0.21913 0.22037 0.22443 0.22653 0.22810 0.23145 0.23332 0.23581 0.23717 0.23965 0.24202 0.24331 0.24726 0.24907 0.25133 0.25470 0.25868 0.26058 0.26504 0.26850 0.27057 0.27161 0.27833 0.27876 0.28149 0.28394 0.28645 0.28972 0.29162 0.29575 0.30112 0.30394 0.30584 0.31111 0.31307 0.31985 0.32434 0.32942 0.33268 0.33545 0.33948 0.34696 0.34805 0.35415 0.35884 0.36165 0.36934 0.37849 0.37994 0.38741 0.39269 0.39797 0.40848 0.41389 0.42158 0.43258 0.43589 0.43645 0.44710 0.44798 0.45626 0.45670 0.46241 0.46398 0.47137 0.47448 0.48254 0.48288 0.49127 0.49817 0.50056 0.51043 0.51767 0.52449 0.53196 0.53603 0.54096 0.54622 0.55170 0.55556 0.56315 0.57995 0.58770 0.59203 0.59448 0.59641 0.60673 0.61263 0.61352 0.62217 0.62471 0.62811 0.63727 0.64070 0.64495 0.65198 0.65431 0.65829 0.66536 0.67254 0.67433 0.67771 0.68085 0.68448 0.68915 0.69349 0.70459 0.70561 0.71603 0.71951 0.72217 0.73006 0.73340 0.74009 0.74277 0.75176 0.75993 0.76829 0.77623 0.78013 0.79123 0.79910 0.80662 0.81591 0.82284 0.82859 0.83447 0.83521 0.83978 0.84610 0.84854 0.85641 0.85875 0.86603 0.87111 0.87190 0.87516 0.88508 0.88842 0.89754 0.90620 0.90910 0.91544 0.92020 0.92287 0.93434 0.93696 0.94219 0.95353 0.95449 0.96407 0.96674 0.97402 0.97662 0.98633 0.99290 0.99626 1.00405 1.01252 1.01947 1.02402 1.03752 1.03966 1.05174 1.06974 1.07924 1.08377 1.10459 1.11538 1.11844 1.14047 1.14653 1.15972 1.17197 1.17583 1.18882 1.19164 1.20408 1.20860 1.21965 1.22705 1.23268 1.24470 1.25155 1.26419 1.27147 1.28602 1.29082 1.30611 1.30846 1.30879 1.32403 1.32733 1.33693 1.35431 1.36189 1.36433 1.38423 1.40292 1.42291 1.42863 1.45147 1.46299 1.47631 1.47986 1.50299 1.50772 1.53748 1.54468 1.55040 1.55464 1.55815 1.56737 1.57534 1.57886 1.58889 1.59291 1.60112 1.60391 1.60687 1.61760 1.62072 1.63413 1.64635 1.64997 1.66062 1.66866 1.67501 1.68133 1.68730 1.70466 1.71067 1.71911 1.72238 1.73927 1.74176 1.74985 1.75729 1.77342 1.77868 1.78696 1.79907 1.80698 1.81453 1.81835 1.82314 1.84284 1.85054 1.86805 1.87239 1.88034 1.88210 1.88688 1.90069 1.90630 1.91626 1.94120 1.94433 1.95475 1.95847 1.96335 1.97800 2.01761 2.02989 2.05031 2.05546 2.06661 2.07205 2.08545 2.09546 2.10738 2.12893 2.14330 2.15801 2.15876 2.17274 2.18906 2.20120 2.21434 2.22614 2.24457 2.24778 2.25730 2.26809 2.28074 2.28808 2.29005 2.29663 2.31078 2.33032 2.33603 2.35633 2.35866 2.37804 2.38663 2.40587 2.42313 2.43842 2.44177 2.45588 2.46374 2.48163 2.49377 2.51152 2.52048 2.52319 2.53579 2.55052 2.55745 2.55877 2.56722 2.57072 2.57722 2.58161 2.58587 2.59151 2.60688 2.62175 2.62703 2.63881 2.64096 2.65155 2.66571 2.67820 2.68268 2.68373 2.69825 2.70164 2.71240 2.72523 2.73961 2.75321 2.76865 2.77547 2.78076 2.78397 2.78749 2.79886 2.80794 2.81939 2.83731 2.84200 2.84797 2.86553 2.87936 2.88534 2.89628 2.91027 2.92090 2.94070 2.94223 2.94904 2.97327 2.97936 2.99236 3.01449 3.02708 3.04665 3.06525 3.08078 3.11075 3.12599 3.13887 3.16348 3.17363 3.18102 3.22025 3.23579 3.28990 3.32913 3.33296 3.34863 3.36762 3.36870 3.42231 3.42545 3.45705 3.53018 3.58273 3.59540 3.61271 3.62773 3.65926 3.70709 3.71510 3.76629 3.77897 3.80068 3.81858 3.82933 3.83278 3.83590 3.86095 3.88983 3.92837 3.94649 3.98234 4.00164 4.04484 4.04796 4.08626 4.11519 4.16121 4.23077 4.27472 4.30721 4.49448 4.74152 4.80852 4.81006 4.86272 5.10086 5.15677 5.20139 5.23754 5.28878 5.41454 5.77304 5.78208 9.76226 9.81220 9.84484 23.45361 23.78654 23.84387 23.86300 23.86743 23.87799 23.89572 23.91960 23.93437 23.95765 23.98696 23.99552 24.04606 24.11503 24.18186 25.81964 25.89380 25.91326 26.11014 26.27587 26.38212 26.57955 26.66510 26.74457 35.49403 35.57681 35.66272 49.98112 50.02558 215.75230 215.81155 215.84907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.434589 0.387602 0.358735 -0.018233 -0.449940 0.202881 -0.045870 -0.263440 -0.510638 -0.560095 -0.028779 -0.281876 0.223072 -0.650819 -1.239916 0.160770 0.043490 -0.204741 0.363953 -0.515006 -0.734706 -0.504484 0.777952 0.199053 0.188429 0.216452 0.233990 0.154815 0.153056 0.222952 0.203693 0.149593 0.154190 0.149445 0.250597 0.184267 0.171515 0.211054 0.212398 -0.00000 -5.4389 5.3846 7.1129 10.4484 -184.4078 -169.3057 -157.9042 20.0838 19.8128 -0.8385 -13.8686 1.2335 12.6351 20.0838 19.8128 -0.8385 -98.9224 92.2230 28.5896 -89.2142 72.2619 80.6038 -20.3932 14.7489 19.4894 -1.4948 -10732.0711 -4097.3387 -1058.8984 374.1883 251.1794 441.2574 -105.7825 70.6365 -43.4463 -2672.5887 -1964.9674 -832.6632 -87.8104 107.8047 34.7268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ01 PAULAPLA 2021-12-10T00:00:00.000 0 Wavefunction prochloraz CONF773 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9040316 RMSD=3.084e-10 Dipole=2.1992083,-2.1548002,2.7236732 Quadrupole=-10.0794207,-2.0543978,12.1338186,15.0623286,-13.5221744,1.3368652 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5353291575 -2.3205589706 -1.1544484779 0 2.314407462 2.2329098133 1.2168789656 0 5.8413881104 -1.1978113243 -1.0665226366 0 0.2818416163 0.2767560568 0.2839258113 0 -4.2577312224 -0.160489198 -0.8977529909 0 -2.5621963148 -0.3801722235 0.6088682498 0 -3.0853477065 1.7295014354 -0.3727264896 0 -3.6258487799 3.8604284596 -0.7036538037 0 -2.8239504429 -1.8315328075 0.6984664922 0 -1.7019944114 0.1926227509 1.6569006841 0 -3.9868581478 -2.176399819 1.6311747023 0 -0.2434143541 -0.2076192005 1.546298631 0 -3.3385633044 0.3228649631 -0.234650002 0 -4.207790543 -3.6879671893 1.6995867504 0 1.5651566514 -0.0867879442 0.0108648325 0 -1.8892073972 2.4152802274 -0.5612842172 0 -4.0942905547 2.6546519216 -0.4846892727 0 1.8553031857 -1.2673605486 -0.6847810984 0 2.6407416203 0.7392026999 0.3597732897 0 -2.2462902519 3.7150676826 -0.7633283558 0 3.1560081966 -1.6228032083 -1.0216090156 0 3.9534077903 0.4153020255 0.0385935465 0 4.1871003748 -0.7688764712 -0.6497128743 0 -3.0169843615 -2.2034070541 -0.308054307 0 -1.9090123667 -2.30895887 1.0491947271 0 -2.0614119747 -0.1674631354 2.625042473 0 -1.795300418 1.2747417519 1.6639240163 0 -4.8919385439 -1.6781542129 1.2727742725 0 -3.7760085198 -1.7841823213 2.6312636009 0 0.3084284063 0.249877846 2.3718660365 0 -0.1122416191 -1.2905925078 1.5955819728 0 -3.3144416584 -4.2005641428 2.0706556386 0 -5.0370816179 -3.9331681861 2.3682965959 0 -4.4416062726 -4.0964136104 0.7112591981 0 -0.9375966676 1.9142161747 -0.5488897649 0 -5.1306412675 2.3773958699 -0.3791796785 0 -1.5953619163 4.5536138431 -0.9536171009 0 3.3534977775 -2.5386267479 -1.561282308 0 4.7668392787 1.0706717008 0.3172233627 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5353,-2.3206,-1.1544;2.3144,2.2329,1.2169;5.8414,-1.1978,-1.0665;.2818,.2768,.2839;-4.2577,-.1605,-.8978;-2.5622,-.3802,.6089;-3.0853,1.7295,-.3727;-3.6258,3.8604,-.7037;-2.8239,-1.8315,.6985;-1.702,.1926,1.6569;-3.9869,-2.1764,1.6312;-.2434,-.2076,1.5463;-3.3386,.3229,-.2346;-4.2078,-3.688,1.6996;1.5652,-.0868,.0109;-1.8892,2.4153,-.5613;-4.0943,2.6547,-.4847;1.8553,-1.2674,-.6848;2.6407,.7392,.3598;-2.2463,3.7151,-.7633;3.156,-1.6228,-1.0216;3.9534,.4153,.0386;4.1871,-.7689,-.6497;-3.017,-2.2034,-.3081;-1.909,-2.309,1.0492;-2.0614,-.1675,2.625;-1.7953,1.2747,1.6639;-4.8919,-1.6782,1.2728;-3.776,-1.7842,2.6313;.3084,.2499,2.3719;-.1122,-1.2906,1.5956;-3.3144,-4.2006,2.0707;-5.0371,-3.9332,2.3683;-4.4416,-4.0964,.7113;-.9376,1.9142,-.5489;-5.1306,2.3774,-.3792;-1.5954,4.5536,-.9536;3.3535,-2.5386,-1.5613;4.7668,1.0707,.3172; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF773/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 prochloraz CONF773 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2377.0010185737 39 39 39 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 -0.0477319287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.433451 0.000000 5.424256 5.424331 0.000000 2.979802 2.971239 5.908182 0.000000 5.263575 7.307054 10.153656 4.711186 0.000000 4.058208 5.565891 8.607886 2.936953 2.278817 0.000000 5.488477 5.651338 9.420039 3.725537 2.285213 2.384940 0.000000 7.464799 6.451659 10.739927 5.393335 4.074890 4.564731 2.223174 0.000000 3.867454 6.571999 8.865939 3.776595 2.719564 1.477495 3.727834 5.916706 0.000000 4.384676 4.526353 8.139592 2.414072 3.630804 1.471874 2.897421 4.767204 2.504913 0.000000 5.313253 7.701922 10.238634 5.104395 3.245419 2.510220 4.481563 6.482673 1.530109 3.291433 0.000000 3.516389 3.550655 6.695680 1.450551 4.700037 2.507050 3.938487 5.749101 3.164661 1.516536 4.230446 0.000000 4.779201 6.140952 9.342161 3.657647 1.232155 1.344816 1.435900 3.580063 2.403531 2.504653 3.185579 3.610144 0.000000 5.701974 8.822067 10.716260 6.154667 4.380841 3.852162 5.907904 7.943079 2.522618 4.619504 1.529159 5.277556 4.536916 0.000000 2.721807 2.719714 4.547669 1.361479 5.893814 4.180757 5.007319 6.560304 4.772965 3.669030 6.149533 2.375518 4.926922 7.010506 0.000000 5.353354 4.567877 8.548205 3.162455 3.515353 3.104308 1.391617 2.263768 4.527266 3.145727 5.503684 3.745683 2.566228 6.909196 4.303525 0.000000 6.828959 6.644141 10.672287 5.039414 2.849974 3.571182 1.373465 1.311976 4.810351 4.046119 5.275176 5.210255 2.463914 6.709155 6.307964 2.219360 0.000000 1.752754 4.009860 4.004927 2.408001 6.216085 4.687743 5.786933 7.505838 4.911932 4.502154 6.349870 3.241201 5.450476 6.950227 1.400664 5.253423 7.128807 0.000000 4.010956 1.752794 4.003808 2.404999 7.069635 5.327815 5.857077 7.081178 6.048657 4.565156 7.351345 3.259244 6.023185 8.264220 1.400314 4.917115 7.052852 2.394641 0.000000 6.657264 5.188254 9.467779 4.394335 4.368513 4.330555 2.190676 1.388478 5.765008 4.308293 6.593376 4.973265 3.602721 8.044772 5.438806 1.363003 2.148773 6.453978 5.830970 0.000000 2.715229 4.537140 2.719173 3.684234 7.557595 6.074574 7.114318 8.726999 6.225924 5.836983 7.639651 4.489206 6.825276 8.117595 2.440523 6.478597 8.435149 1.389830 2.784383 7.598974 0.000000 4.537791 2.716317 2.718067 3.682361 8.284388 6.588709 7.172195 8.358526 7.170515 5.886602 8.503003 4.502724 7.297674 9.284443 2.440616 6.204508 8.369824 2.785079 1.389662 7.068790 2.431820 0.000000 3.999739 4.000233 1.759086 4.149226 8.470351 6.876636 7.694616 9.081605 7.218148 6.397373 8.602161 4.976639 7.615759 9.193176 2.788583 6.860626 8.962657 2.384742 2.384238 7.842651 1.389478 1.389481 0.000000 3.653634 7.101413 8.947472 4.169401 2.461851 2.090876 3.934034 6.107153 1.090246 3.366186 2.168408 3.887735 2.547715 2.766326 5.057450 4.761122 4.979209 4.975670 6.412083 5.985782 6.241162 7.454138 7.353465 0.000000 3.291046 6.204350 8.110463 3.474392 3.731355 2.083448 4.440134 6.639378 1.089981 2.582649 2.161878 2.727079 3.258584 2.758452 4.252767 4.991239 5.636104 4.273368 5.519679 6.299833 5.514841 6.543003 6.513120 1.755240 0.000000 5.065909 5.185799 8.783138 3.342005 4.151380 2.088298 3.692362 5.454502 2.657497 1.093682 2.954817 2.114336 3.170075 4.225797 4.471290 4.105228 4.665550 5.244556 5.297522 5.156480 6.529744 6.573233 7.080228 3.696112 2.663180 0.000000 5.128474 4.243540 8.478671 2.686055 3.832185 2.107134 2.453360 3.955010 3.411623 1.086157 4.088322 2.149321 2.625322 5.518139 3.984851 2.502239 3.435993 5.030468 4.654684 3.471331 6.334296 6.035560 6.731895 4.180757 3.637820 1.753431 0.000000 5.979910 8.199449 10.995787 5.618496 2.723365 2.748314 4.193276 6.015409 2.151727 3.717943 1.093558 4.883243 2.947775 2.165543 6.768969 5.397812 4.743219 7.037474 7.963571 6.342871 8.368794 9.173108 9.324789 2.508060 3.057082 3.481766 4.296715 0.000000 5.762547 7.431735 10.320454 5.120899 3.914383 2.744935 4.674071 6.557885 2.155078 3.026330 1.094747 4.017701 3.583918 2.163066 6.186734 5.602487 5.432653 6.555527 7.259602 6.641163 7.837243 8.444143 8.672183 3.064548 2.502800 2.356621 3.770407 1.761260 0.000000 4.369614 3.048010 6.673227 2.088282 5.631041 3.427187 4.608665 6.162259 4.116350 2.134538 4.988480 1.093341 4.483280 6.029496 2.695744 4.256987 5.772935 3.746722 3.118917 5.325746 4.809503 4.330981 5.021145 4.925338 3.635127 2.419590 2.444832 5.654125 4.570264 0.000000 3.007133 4.295010 6.522355 2.081424 4.967790 2.793698 4.672747 6.645671 2.907026 2.175087 3.974742 1.092001 4.045015 4.746761 2.602718 4.641462 5.979063 3.011948 3.636785 5.930873 4.200180 4.675874 4.878307 3.590904 2.136351 2.473959 3.068924 4.806237 3.839200 1.775564 0.000000 5.362504 8.590836 10.133491 6.014321 5.101319 4.159097 6.417809 8.530731 2.781330 4.698007 2.177735 5.064560 5.077049 1.094769 6.706443 7.261391 7.357441 6.551517 7.924180 8.475237 7.620608 8.846306 8.686197 3.120157 2.568421 4.259499 5.696683 3.080205 2.523138 5.746508 4.352897 0.000000 6.786899 9.663885 11.731209 7.096408 5.050502 4.673802 6.586980 8.495211 3.478959 5.352667 2.175443 6.126552 5.270115 1.093170 7.996354 7.667748 7.240701 7.995798 9.209462 8.723021 9.162749 10.255028 10.208166 3.773025 3.763363 4.806356 6.174756 2.511239 2.505513 6.787663 5.642193 1.768496 0.000000 5.603964 9.271446 10.830622 6.451216 4.256082 4.165707 6.079124 8.122732 2.783282 5.176441 2.177038 5.783150 4.652039 1.094664 7.255953 7.108886 6.864970 7.042978 8.582912 8.247003 8.175899 9.554283 9.347691 2.579151 3.118209 4.976399 6.062987 2.523109 3.078287 6.649112 5.234315 1.768984 1.768336 0.000000 4.524327 3.714167 7.477118 2.204969 3.930573 3.040386 2.162866 3.322408 4.375484 2.900638 5.548316 3.061681 2.897548 6.865440 3.252863 1.075538 3.243005 4.235704 3.874381 2.236455 5.430614 5.149156 5.785471 4.619164 4.618737 3.958560 2.457871 5.644502 5.643413 3.585166 3.943446 7.064131 7.714121 7.070624 0.000000 7.401016 7.615578 11.560276 5.843575 2.733450 3.895809 2.145468 2.137538 4.919067 4.546919 5.107526 5.854465 2.730115 6.477774 7.145491 3.246766 1.077973 7.885497 7.976473 3.202564 9.224037 9.302919 9.838319 5.045430 5.863537 4.992177 4.063818 4.385592 5.311924 6.455855 6.522128 7.250506 6.883357 6.601063 4.221962 0.000000 7.199613 5.038156 9.401962 4.831865 5.414250 5.264824 3.245474 2.160061 6.708868 5.083740 7.595623 5.544969 4.631944 9.043668 5.696704 2.193796 3.173420 6.772230 5.849726 1.078461 7.792834 6.992779 7.864994 6.935063 7.155734 5.942438 4.200298 7.393184 7.600937 5.762413 6.546206 9.420037 9.741972 9.257208 2.750069 4.190955 0.000000 2.855721 5.618314 2.869176 4.557000 8.001663 6.660624 7.815901 9.507613 6.615687 6.585926 8.012728 5.294189 7.398092 8.314285 3.417795 7.281974 9.143235 2.151502 3.865571 8.432262 1.081195 3.412505 2.158209 6.501230 5.878890 7.243547 7.173134 8.761250 8.305208 5.702443 4.851261 7.772672 9.369534 8.267696 6.266278 9.876500 8.669507 0.000000 5.618891 2.859126 2.866256 4.554845 9.188841 7.476949 7.909926 8.902929 8.135615 6.664196 9.428529 5.314818 8.158513 10.251807 3.418236 6.847095 9.037238 3.866193 2.152202 7.572609 3.412046 1.081117 2.157545 8.467495 7.518290 7.313277 6.702009 10.087671 9.299743 4.977217 5.569129 9.806506 11.196525 10.566433 5.831150 10.007628 7.363663 4.307360 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,2.1284,-1.2687;-2.0466,-2.3941,1.5557;-6.124,.493,-.5568;-.3342,-.3189,.2949;3.9962,.4802,-1.3796;2.4419,.6396,.2792;3.0882,-1.4736,-.6178;3.8174,-3.5587,-.8695;2.5554,2.1124,.25;1.7538,.0621,1.4452;3.7603,2.6384,1.0327;.2571,.3062,1.4628;3.2027,-.0425,-.5952;3.8249,4.1653,.983;-1.6694,-.1056,.1353;1.9591,-2.2869,-.6371;4.1741,-2.2996,-.7765;-2.1498,.9863,-.5987;-2.6119,-1.0068,.6456;2.431,-3.556,-.7937;-3.5075,1.1851,-.8193;-3.9766,-.8394,.4437;-4.4008,.2623,-.2891;2.6087,2.4272,-.7924;1.6334,2.5208,.6639;2.1655,.5258,2.346;1.9618,-1.002,1.51;4.674,2.2078,.6136;3.6909,2.3012,2.0719;-.1599,-.1424,2.3684;.017,1.3714,1.4576;2.9226,4.6123,1.4126;4.6846,4.5399,1.5448;3.9165,4.5218,-.0479;.9654,-1.8834,-.5567;5.1804,-1.9137,-.7974;1.8575,-4.4667,-.8621;-3.8529,2.0349,-1.3916;-4.6846,-1.5503,.8463; 0.2917457 0.1164649 0.0940927 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= 626 RedAO= T EigKep= 1.34D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.60D-07 NBFU= 624 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= 632 628 628 628 632 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90403162878 -2276.90403163 1 2.269877636410e+03 -1.012067969795e+04 3.196933543701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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 4.8552 255.36 0.0133 0.000 94 99 -0.33892 95 98 -0.11265 95 99 -0.20888 96 98 0.56748 -2276.72560684 2 Singlet-A 5.0356 246.22 0.0002 0.000 97 98 0.70619 3 Singlet-A 5.1767 239.50 0.0026 0.000 97 99 0.69507 97 101 -0.10719 4 Singlet-A 5.2670 235.40 0.0007 0.000 95 100 -0.12663 96 100 0.65398 96 101 0.17828 5 Singlet-A 5.3082 233.57 0.0965 0.000 97 99 0.12322 97 100 -0.25310 97 101 0.62136 6 Singlet-A 5.4255 228.52 0.0418 0.000 94 98 0.31140 95 98 0.26085 96 99 0.56345 7 Singlet-A 5.4838 226.09 0.0005 0.000 97 100 0.64053 97 101 0.25741 8 Singlet-A 5.5158 224.78 0.0010 0.000 94 100 0.55385 94 101 0.15286 95 100 0.35330 97 100 -0.11625 9 Singlet-A 5.5317 224.13 0.0052 0.000 94 98 -0.36598 95 98 0.55057 96 98 0.20520 10 Singlet-A 5.6674 218.77 0.0599 0.000 94 98 -0.20747 94 99 -0.31664 95 98 -0.13875 95 99 0.55193 96 99 0.15202 PT42550.400S 2021-12-10T05:49:52.000 -101.57041 -101.57018 -101.56798 -19.16402 -19.11454 -14.38670 -14.36625 -14.31165 -10.32812 -10.26614 -10.26052 -10.26042 -10.25876 -10.23533 -10.23364 -10.21744 -10.20761 -10.20759 -10.20504 -10.20245 -10.19245 -10.16339 -10.15344 -9.48502 -9.48484 -9.48252 -7.24976 -7.24958 -7.24717 -7.23987 -7.23969 -7.23932 -7.23912 -7.23735 -7.23697 -1.08546 -1.08225 -1.02167 -0.96031 -0.92738 -0.89169 -0.89145 -0.88608 -0.82803 -0.79310 -0.78014 -0.75964 -0.75823 -0.73936 -0.70603 -0.66482 -0.63975 -0.63482 -0.61473 -0.60949 -0.59754 -0.57442 -0.55760 -0.54595 -0.53271 -0.50585 -0.49679 -0.48603 -0.48216 -0.47373 -0.46576 -0.45783 -0.45707 -0.45400 -0.44195 -0.43889 -0.43342 -0.42102 -0.42069 -0.41834 -0.40666 -0.40130 -0.39422 -0.38224 -0.38053 -0.37811 -0.36892 -0.36080 -0.34985 -0.33632 -0.33496 -0.33133 -0.32521 -0.32070 -0.31392 -0.30421 -0.29680 -0.29054 -0.26835 -0.26720 -0.25724 -0.24657 -0.04524 -0.03912 -0.02821 -0.02595 0.00236 0.00847 0.01016 0.01390 0.01698 0.02337 0.02813 0.02998 0.03386 0.03548 0.03976 0.04134 0.04202 0.05221 0.05352 0.05437 0.05863 0.06222 0.06534 0.07383 0.07545 0.07714 0.07795 0.08198 0.08344 0.08676 0.09010 0.09206 0.09547 0.10101 0.10364 0.10555 0.10920 0.11292 0.11697 0.12016 0.12120 0.12593 0.12803 0.13069 0.13619 0.13666 0.13905 0.14303 0.14428 0.14775 0.14934 0.15361 0.15716 0.16061 0.16273 0.16690 0.16790 0.17155 0.17609 0.17740 0.18165 0.18280 0.19006 0.19517 0.19860 0.19941 0.20131 0.20314 0.20608 0.20875 0.21172 0.21418 0.21579 0.21913 0.22037 0.22443 0.22653 0.22810 0.23145 0.23332 0.23581 0.23717 0.23965 0.24202 0.24331 0.24726 0.24907 0.25133 0.25470 0.25868 0.26058 0.26504 0.26850 0.27057 0.27161 0.27833 0.27876 0.28149 0.28394 0.28645 0.28972 0.29162 0.29575 0.30112 0.30394 0.30584 0.31111 0.31307 0.31985 0.32434 0.32942 0.33268 0.33545 0.33948 0.34696 0.34805 0.35415 0.35884 0.36165 0.36934 0.37849 0.37994 0.38741 0.39269 0.39797 0.40848 0.41389 0.42158 0.43258 0.43589 0.43645 0.44710 0.44798 0.45626 0.45670 0.46241 0.46398 0.47137 0.47448 0.48254 0.48288 0.49127 0.49817 0.50056 0.51043 0.51767 0.52449 0.53196 0.53603 0.54096 0.54622 0.55170 0.55556 0.56315 0.57995 0.58770 0.59203 0.59448 0.59641 0.60673 0.61263 0.61352 0.62217 0.62471 0.62811 0.63727 0.64070 0.64495 0.65198 0.65431 0.65829 0.66536 0.67254 0.67433 0.67771 0.68085 0.68448 0.68915 0.69349 0.70459 0.70561 0.71603 0.71951 0.72217 0.73006 0.73340 0.74009 0.74277 0.75176 0.75993 0.76829 0.77623 0.78013 0.79123 0.79910 0.80662 0.81591 0.82284 0.82859 0.83447 0.83521 0.83978 0.84610 0.84854 0.85641 0.85875 0.86603 0.87111 0.87190 0.87516 0.88508 0.88842 0.89754 0.90620 0.90910 0.91544 0.92020 0.92287 0.93434 0.93696 0.94219 0.95353 0.95449 0.96407 0.96674 0.97402 0.97662 0.98633 0.99290 0.99626 1.00405 1.01252 1.01947 1.02402 1.03752 1.03966 1.05174 1.06974 1.07924 1.08377 1.10459 1.11538 1.11844 1.14047 1.14653 1.15972 1.17197 1.17583 1.18882 1.19164 1.20408 1.20860 1.21965 1.22705 1.23268 1.24470 1.25155 1.26419 1.27147 1.28602 1.29082 1.30611 1.30846 1.30879 1.32403 1.32733 1.33693 1.35431 1.36189 1.36433 1.38423 1.40292 1.42291 1.42863 1.45147 1.46299 1.47631 1.47986 1.50299 1.50772 1.53748 1.54468 1.55040 1.55464 1.55815 1.56737 1.57534 1.57886 1.58889 1.59291 1.60112 1.60391 1.60687 1.61760 1.62072 1.63413 1.64635 1.64997 1.66062 1.66866 1.67501 1.68133 1.68730 1.70466 1.71067 1.71911 1.72238 1.73927 1.74176 1.74985 1.75729 1.77342 1.77868 1.78696 1.79907 1.80698 1.81453 1.81835 1.82314 1.84284 1.85054 1.86805 1.87239 1.88034 1.88210 1.88688 1.90069 1.90630 1.91626 1.94120 1.94433 1.95475 1.95847 1.96335 1.97800 2.01761 2.02989 2.05031 2.05546 2.06661 2.07205 2.08545 2.09546 2.10738 2.12893 2.14330 2.15801 2.15876 2.17274 2.18906 2.20120 2.21434 2.22614 2.24457 2.24778 2.25730 2.26809 2.28074 2.28808 2.29005 2.29663 2.31078 2.33032 2.33603 2.35633 2.35866 2.37804 2.38663 2.40587 2.42313 2.43842 2.44177 2.45588 2.46374 2.48163 2.49377 2.51152 2.52048 2.52319 2.53579 2.55052 2.55745 2.55877 2.56722 2.57072 2.57722 2.58161 2.58587 2.59151 2.60688 2.62175 2.62703 2.63881 2.64096 2.65155 2.66571 2.67820 2.68268 2.68373 2.69825 2.70164 2.71240 2.72523 2.73961 2.75321 2.76865 2.77547 2.78076 2.78397 2.78749 2.79886 2.80794 2.81939 2.83731 2.84200 2.84797 2.86553 2.87936 2.88534 2.89628 2.91027 2.92090 2.94070 2.94223 2.94904 2.97327 2.97936 2.99236 3.01449 3.02708 3.04665 3.06525 3.08078 3.11075 3.12599 3.13887 3.16348 3.17363 3.18102 3.22025 3.23579 3.28990 3.32913 3.33296 3.34863 3.36762 3.36870 3.42231 3.42545 3.45705 3.53018 3.58273 3.59540 3.61271 3.62773 3.65926 3.70709 3.71510 3.76629 3.77897 3.80068 3.81858 3.82933 3.83278 3.83590 3.86095 3.88983 3.92837 3.94649 3.98234 4.00164 4.04484 4.04796 4.08626 4.11519 4.16121 4.23077 4.27472 4.30721 4.49448 4.74152 4.80852 4.81006 4.86272 5.10086 5.15677 5.20139 5.23754 5.28878 5.41454 5.77304 5.78208 9.76226 9.81220 9.84484 23.45361 23.78654 23.84387 23.86300 23.86743 23.87799 23.89572 23.91960 23.93437 23.95765 23.98696 23.99552 24.04606 24.11503 24.18186 25.81964 25.89380 25.91326 26.11014 26.27587 26.38212 26.57955 26.66510 26.74457 35.49403 35.57681 35.66272 49.98112 50.02558 215.75230 215.81155 215.84907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.434589 0.387602 0.358735 -0.018233 -0.449940 0.202881 -0.045870 -0.263440 -0.510638 -0.560095 -0.028779 -0.281876 0.223072 -0.650819 -1.239916 0.160770 0.043490 -0.204741 0.363953 -0.515006 -0.734706 -0.504484 0.777952 0.199053 0.188429 0.216452 0.233990 0.154815 0.153056 0.222952 0.203693 0.149593 0.154190 0.149445 0.250597 0.184267 0.171515 0.211053 0.212398 -0.00000 -5.4389 5.3846 7.1129 10.4484 -184.4078 -169.3057 -157.9042 20.0838 19.8128 -0.8385 -13.8686 1.2335 12.6351 20.0838 19.8128 -0.8385 -98.9224 92.2230 28.5896 -89.2142 72.2619 80.6038 -20.3932 14.7489 19.4894 -1.4948 -10732.0712 -4097.3387 -1058.8984 374.1883 251.1794 441.2574 -105.7825 70.6365 -43.4463 -2672.5887 -1964.9674 -832.6632 -87.8104 107.8047 34.7268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ01 PAULAPLA 2021-12-10T00:00:00.000 0 Electronic spectrum prochloraz CONF773 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9040316 RMSD=3.112e-09 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5353291575 -2.3205589706 -1.1544484779 0 2.314407462 2.2329098133 1.2168789656 0 5.8413881104 -1.1978113243 -1.0665226366 0 0.2818416163 0.2767560568 0.2839258113 0 -4.2577312224 -0.160489198 -0.8977529909 0 -2.5621963148 -0.3801722235 0.6088682498 0 -3.0853477065 1.7295014354 -0.3727264896 0 -3.6258487799 3.8604284596 -0.7036538037 0 -2.8239504429 -1.8315328075 0.6984664922 0 -1.7019944114 0.1926227509 1.6569006841 0 -3.9868581478 -2.176399819 1.6311747023 0 -0.2434143541 -0.2076192005 1.546298631 0 -3.3385633044 0.3228649631 -0.234650002 0 -4.207790543 -3.6879671893 1.6995867504 0 1.5651566514 -0.0867879442 0.0108648325 0 -1.8892073972 2.4152802274 -0.5612842172 0 -4.0942905547 2.6546519216 -0.4846892727 0 1.8553031857 -1.2673605486 -0.6847810984 0 2.6407416203 0.7392026999 0.3597732897 0 -2.2462902519 3.7150676826 -0.7633283558 0 3.1560081966 -1.6228032083 -1.0216090156 0 3.9534077903 0.4153020255 0.0385935465 0 4.1871003748 -0.7688764712 -0.6497128743 0 -3.0169843615 -2.2034070541 -0.308054307 0 -1.9090123667 -2.30895887 1.0491947271 0 -2.0614119747 -0.1674631354 2.625042473 0 -1.795300418 1.2747417519 1.6639240163 0 -4.8919385439 -1.6781542129 1.2727742725 0 -3.7760085198 -1.7841823213 2.6312636009 0 0.3084284063 0.249877846 2.3718660365 0 -0.1122416191 -1.2905925078 1.5955819728 0 -3.3144416584 -4.2005641428 2.0706556386 0 -5.0370816179 -3.9331681861 2.3682965959 0 -4.4416062726 -4.0964136104 0.7112591981 0 -0.9375966676 1.9142161747 -0.5488897649 0 -5.1306412675 2.3773958699 -0.3791796785 0 -1.5953619163 4.5536138431 -0.9536171009 0 3.3534977775 -2.5386267479 -1.561282308 0 4.7668392787 1.0706717008 0.3172233627 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5353,-2.3206,-1.1544;2.3144,2.2329,1.2169;5.8414,-1.1978,-1.0665;.2818,.2768,.2839;-4.2577,-.1605,-.8978;-2.5622,-.3802,.6089;-3.0853,1.7295,-.3727;-3.6258,3.8604,-.7037;-2.8239,-1.8315,.6985;-1.702,.1926,1.6569;-3.9869,-2.1764,1.6312;-.2434,-.2076,1.5463;-3.3386,.3229,-.2346;-4.2078,-3.688,1.6996;1.5652,-.0868,.0109;-1.8892,2.4153,-.5613;-4.0943,2.6547,-.4847;1.8553,-1.2674,-.6848;2.6407,.7392,.3598;-2.2463,3.7151,-.7633;3.156,-1.6228,-1.0216;3.9534,.4153,.0386;4.1871,-.7689,-.6497;-3.017,-2.2034,-.3081;-1.909,-2.309,1.0492;-2.0614,-.1675,2.625;-1.7953,1.2747,1.6639;-4.8919,-1.6782,1.2728;-3.776,-1.7842,2.6313;.3084,.2499,2.3719;-.1122,-1.2906,1.5956;-3.3144,-4.2006,2.0707;-5.0371,-3.9332,2.3683;-4.4416,-4.0964,.7113;-.9376,1.9142,-.5489;-5.1306,2.3774,-.3792;-1.5954,4.5536,-.9536;3.3535,-2.5386,-1.5613;4.7668,1.0707,.3172; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF773/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prochloraz CONF773 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2377.0010185737 39 39 39 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 -0.0477319287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.433451 0.000000 5.424256 5.424331 0.000000 2.979802 2.971239 5.908182 0.000000 5.263575 7.307054 10.153656 4.711186 0.000000 4.058208 5.565891 8.607886 2.936953 2.278817 0.000000 5.488477 5.651338 9.420039 3.725537 2.285213 2.384940 0.000000 7.464799 6.451659 10.739927 5.393335 4.074890 4.564731 2.223174 0.000000 3.867454 6.571999 8.865939 3.776595 2.719564 1.477495 3.727834 5.916706 0.000000 4.384676 4.526353 8.139592 2.414072 3.630804 1.471874 2.897421 4.767204 2.504913 0.000000 5.313253 7.701922 10.238634 5.104395 3.245419 2.510220 4.481563 6.482673 1.530109 3.291433 0.000000 3.516389 3.550655 6.695680 1.450551 4.700037 2.507050 3.938487 5.749101 3.164661 1.516536 4.230446 0.000000 4.779201 6.140952 9.342161 3.657647 1.232155 1.344816 1.435900 3.580063 2.403531 2.504653 3.185579 3.610144 0.000000 5.701974 8.822067 10.716260 6.154667 4.380841 3.852162 5.907904 7.943079 2.522618 4.619504 1.529159 5.277556 4.536916 0.000000 2.721807 2.719714 4.547669 1.361479 5.893814 4.180757 5.007319 6.560304 4.772965 3.669030 6.149533 2.375518 4.926922 7.010506 0.000000 5.353354 4.567877 8.548205 3.162455 3.515353 3.104308 1.391617 2.263768 4.527266 3.145727 5.503684 3.745683 2.566228 6.909196 4.303525 0.000000 6.828959 6.644141 10.672287 5.039414 2.849974 3.571182 1.373465 1.311976 4.810351 4.046119 5.275176 5.210255 2.463914 6.709155 6.307964 2.219360 0.000000 1.752754 4.009860 4.004927 2.408001 6.216085 4.687743 5.786933 7.505838 4.911932 4.502154 6.349870 3.241201 5.450476 6.950227 1.400664 5.253423 7.128807 0.000000 4.010956 1.752794 4.003808 2.404999 7.069635 5.327815 5.857077 7.081178 6.048657 4.565156 7.351345 3.259244 6.023185 8.264220 1.400314 4.917115 7.052852 2.394641 0.000000 6.657264 5.188254 9.467779 4.394335 4.368513 4.330555 2.190676 1.388478 5.765008 4.308293 6.593376 4.973265 3.602721 8.044772 5.438806 1.363003 2.148773 6.453978 5.830970 0.000000 2.715229 4.537140 2.719173 3.684234 7.557595 6.074574 7.114318 8.726999 6.225924 5.836983 7.639651 4.489206 6.825276 8.117595 2.440523 6.478597 8.435149 1.389830 2.784383 7.598974 0.000000 4.537791 2.716317 2.718067 3.682361 8.284388 6.588709 7.172195 8.358526 7.170515 5.886602 8.503003 4.502724 7.297674 9.284443 2.440616 6.204508 8.369824 2.785079 1.389662 7.068790 2.431820 0.000000 3.999739 4.000233 1.759086 4.149226 8.470351 6.876636 7.694616 9.081605 7.218148 6.397373 8.602161 4.976639 7.615759 9.193176 2.788583 6.860626 8.962657 2.384742 2.384238 7.842651 1.389478 1.389481 0.000000 3.653634 7.101413 8.947472 4.169401 2.461851 2.090876 3.934034 6.107153 1.090246 3.366186 2.168408 3.887735 2.547715 2.766326 5.057450 4.761122 4.979209 4.975670 6.412083 5.985782 6.241162 7.454138 7.353465 0.000000 3.291046 6.204350 8.110463 3.474392 3.731355 2.083448 4.440134 6.639378 1.089981 2.582649 2.161878 2.727079 3.258584 2.758452 4.252767 4.991239 5.636104 4.273368 5.519679 6.299833 5.514841 6.543003 6.513120 1.755240 0.000000 5.065909 5.185799 8.783138 3.342005 4.151380 2.088298 3.692362 5.454502 2.657497 1.093682 2.954817 2.114336 3.170075 4.225797 4.471290 4.105228 4.665550 5.244556 5.297522 5.156480 6.529744 6.573233 7.080228 3.696112 2.663180 0.000000 5.128474 4.243540 8.478671 2.686055 3.832185 2.107134 2.453360 3.955010 3.411623 1.086157 4.088322 2.149321 2.625322 5.518139 3.984851 2.502239 3.435993 5.030468 4.654684 3.471331 6.334296 6.035560 6.731895 4.180757 3.637820 1.753431 0.000000 5.979910 8.199449 10.995787 5.618496 2.723365 2.748314 4.193276 6.015409 2.151727 3.717943 1.093558 4.883243 2.947775 2.165543 6.768969 5.397812 4.743219 7.037474 7.963571 6.342871 8.368794 9.173108 9.324789 2.508060 3.057082 3.481766 4.296715 0.000000 5.762547 7.431735 10.320454 5.120899 3.914383 2.744935 4.674071 6.557885 2.155078 3.026330 1.094747 4.017701 3.583918 2.163066 6.186734 5.602487 5.432653 6.555527 7.259602 6.641163 7.837243 8.444143 8.672183 3.064548 2.502800 2.356621 3.770407 1.761260 0.000000 4.369614 3.048010 6.673227 2.088282 5.631041 3.427187 4.608665 6.162259 4.116350 2.134538 4.988480 1.093341 4.483280 6.029496 2.695744 4.256987 5.772935 3.746722 3.118917 5.325746 4.809503 4.330981 5.021145 4.925338 3.635127 2.419590 2.444832 5.654125 4.570264 0.000000 3.007133 4.295010 6.522355 2.081424 4.967790 2.793698 4.672747 6.645671 2.907026 2.175087 3.974742 1.092001 4.045015 4.746761 2.602718 4.641462 5.979063 3.011948 3.636785 5.930873 4.200180 4.675874 4.878307 3.590904 2.136351 2.473959 3.068924 4.806237 3.839200 1.775564 0.000000 5.362504 8.590836 10.133491 6.014321 5.101319 4.159097 6.417809 8.530731 2.781330 4.698007 2.177735 5.064560 5.077049 1.094769 6.706443 7.261391 7.357441 6.551517 7.924180 8.475237 7.620608 8.846306 8.686197 3.120157 2.568421 4.259499 5.696683 3.080205 2.523138 5.746508 4.352897 0.000000 6.786899 9.663885 11.731209 7.096408 5.050502 4.673802 6.586980 8.495211 3.478959 5.352667 2.175443 6.126552 5.270115 1.093170 7.996354 7.667748 7.240701 7.995798 9.209462 8.723021 9.162749 10.255028 10.208166 3.773025 3.763363 4.806356 6.174756 2.511239 2.505513 6.787663 5.642193 1.768496 0.000000 5.603964 9.271446 10.830622 6.451216 4.256082 4.165707 6.079124 8.122732 2.783282 5.176441 2.177038 5.783150 4.652039 1.094664 7.255953 7.108886 6.864970 7.042978 8.582912 8.247003 8.175899 9.554283 9.347691 2.579151 3.118209 4.976399 6.062987 2.523109 3.078287 6.649112 5.234315 1.768984 1.768336 0.000000 4.524327 3.714167 7.477118 2.204969 3.930573 3.040386 2.162866 3.322408 4.375484 2.900638 5.548316 3.061681 2.897548 6.865440 3.252863 1.075538 3.243005 4.235704 3.874381 2.236455 5.430614 5.149156 5.785471 4.619164 4.618737 3.958560 2.457871 5.644502 5.643413 3.585166 3.943446 7.064131 7.714121 7.070624 0.000000 7.401016 7.615578 11.560276 5.843575 2.733450 3.895809 2.145468 2.137538 4.919067 4.546919 5.107526 5.854465 2.730115 6.477774 7.145491 3.246766 1.077973 7.885497 7.976473 3.202564 9.224037 9.302919 9.838319 5.045430 5.863537 4.992177 4.063818 4.385592 5.311924 6.455855 6.522128 7.250506 6.883357 6.601063 4.221962 0.000000 7.199613 5.038156 9.401962 4.831865 5.414250 5.264824 3.245474 2.160061 6.708868 5.083740 7.595623 5.544969 4.631944 9.043668 5.696704 2.193796 3.173420 6.772230 5.849726 1.078461 7.792834 6.992779 7.864994 6.935063 7.155734 5.942438 4.200298 7.393184 7.600937 5.762413 6.546206 9.420037 9.741972 9.257208 2.750069 4.190955 0.000000 2.855721 5.618314 2.869176 4.557000 8.001663 6.660624 7.815901 9.507613 6.615687 6.585926 8.012728 5.294189 7.398092 8.314285 3.417795 7.281974 9.143235 2.151502 3.865571 8.432262 1.081195 3.412505 2.158209 6.501230 5.878890 7.243547 7.173134 8.761250 8.305208 5.702443 4.851261 7.772672 9.369534 8.267696 6.266278 9.876500 8.669507 0.000000 5.618891 2.859126 2.866256 4.554845 9.188841 7.476949 7.909926 8.902929 8.135615 6.664196 9.428529 5.314818 8.158513 10.251807 3.418236 6.847095 9.037238 3.866193 2.152202 7.572609 3.412046 1.081117 2.157545 8.467495 7.518290 7.313277 6.702009 10.087671 9.299743 4.977217 5.569129 9.806506 11.196525 10.566433 5.831150 10.007628 7.363663 4.307360 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,2.1284,-1.2687;-2.0466,-2.3941,1.5557;-6.124,.493,-.5568;-.3342,-.3189,.2949;3.9962,.4802,-1.3796;2.4419,.6396,.2792;3.0882,-1.4736,-.6178;3.8174,-3.5587,-.8695;2.5554,2.1124,.25;1.7538,.0621,1.4452;3.7603,2.6384,1.0327;.2571,.3062,1.4628;3.2027,-.0425,-.5952;3.8249,4.1653,.983;-1.6694,-.1056,.1353;1.9591,-2.2869,-.6371;4.1741,-2.2996,-.7765;-2.1498,.9863,-.5987;-2.6119,-1.0068,.6456;2.431,-3.556,-.7937;-3.5075,1.1851,-.8193;-3.9766,-.8394,.4437;-4.4008,.2623,-.2891;2.6087,2.4272,-.7924;1.6334,2.5208,.6639;2.1655,.5258,2.346;1.9618,-1.002,1.51;4.674,2.2078,.6136;3.6909,2.3012,2.0719;-.1599,-.1424,2.3684;.017,1.3714,1.4576;2.9226,4.6123,1.4126;4.6846,4.5399,1.5448;3.9165,4.5218,-.0479;.9654,-1.8834,-.5567;5.1804,-1.9137,-.7974;1.8575,-4.4667,-.8621;-3.8529,2.0349,-1.3916;-4.6846,-1.5503,.8463; 0.2917457 0.1164649 0.0940927 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= 1065 RedAO= T EigKep= 1.09D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.78D-07 NBFU= 1061 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= 1162 1158 1158 1158 1162 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90849342759 -2276.98061105912 -0.072117631530 -2276.98052741890 0.000083640223 -2276.98110077577 -0.000573356871 -2276.98114606885 -0.000045293079 -2276.98114963299 -0.000003564141 -2276.98115059004 -0.000000957049 -2276.98115060372 -0.000000013683 -2276.98115060931 -0.000000005591 -2276.98115060974 -0.000000000429 -2276.98115060992 -0.000000000184 -2276.98115060996 -0.000000000036 -2276.98115061 12 2.269561801022e+03 -1.012086612882e+04 3.197358690980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT39875S 2021-12-10T06:17:39.000 -101.56804 -101.56782 -101.56570 -19.16299 -19.11297 -14.38500 -14.36478 -14.31063 -10.32449 -10.26317 -10.25781 -10.25770 -10.25620 -10.23323 -10.23143 -10.21531 -10.20532 -10.20528 -10.20306 -10.20074 -10.19077 -10.16231 -10.15236 -9.48276 -9.48259 -9.48035 -7.24676 -7.24658 -7.24427 -7.23801 -7.23783 -7.23746 -7.23727 -7.23558 -7.23520 -1.08168 -1.07834 -1.01801 -0.95758 -0.92374 -0.88874 -0.88783 -0.88245 -0.82515 -0.79129 -0.77846 -0.75724 -0.75561 -0.73685 -0.70435 -0.66254 -0.63752 -0.63219 -0.61242 -0.60760 -0.59636 -0.57286 -0.55533 -0.54429 -0.52993 -0.50364 -0.49508 -0.48441 -0.48065 -0.47149 -0.46456 -0.45656 -0.45492 -0.45227 -0.44022 -0.43790 -0.43189 -0.41929 -0.41838 -0.41700 -0.40454 -0.40042 -0.39289 -0.38144 -0.37958 -0.37729 -0.36810 -0.36000 -0.34952 -0.33515 -0.33377 -0.33113 -0.32406 -0.31990 -0.31286 -0.30310 -0.29614 -0.28974 -0.26742 -0.26637 -0.25603 -0.24583 -0.04633 -0.03978 -0.02921 -0.02512 0.00072 0.00756 0.00914 0.01303 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0.38823 0.39066 0.39177 0.39608 0.40269 0.40891 0.41184 0.41312 0.41578 0.41970 0.42296 0.42489 0.42602 0.42974 0.43499 0.43911 0.44081 0.44355 0.44429 0.45068 0.45352 0.45817 0.46393 0.46632 0.46962 0.47571 0.47832 0.48090 0.48799 0.48989 0.49567 0.49673 0.50402 0.50903 0.51145 0.51440 0.52269 0.52594 0.52835 0.53054 0.53455 0.53756 0.54138 0.54966 0.55140 0.55674 0.55842 0.56354 0.56705 0.57130 0.57382 0.57744 0.57880 0.58097 0.58631 0.59221 0.59350 0.59587 0.59902 0.60230 0.60689 0.60896 0.61346 0.61461 0.61599 0.62066 0.62766 0.63387 0.63573 0.63734 0.64044 0.64154 0.64549 0.64922 0.65260 0.65639 0.66143 0.66608 0.66871 0.67209 0.67368 0.68065 0.68834 0.69525 0.69725 0.69962 0.70310 0.70494 0.71572 0.71802 0.72181 0.72636 0.72899 0.73367 0.73729 0.74352 0.74833 0.74934 0.75422 0.75789 0.76116 0.76535 0.76777 0.77105 0.77808 0.77879 0.78723 0.79057 0.79481 0.79996 0.80258 0.81401 0.81875 0.82510 0.82924 0.83566 0.84153 0.84785 0.84861 0.86726 0.86926 0.87229 0.87887 0.88696 0.88904 0.89973 0.90443 0.90755 0.91019 0.91673 0.92168 0.92497 0.93440 0.94569 0.95115 0.95484 0.96407 0.96526 0.98240 0.98679 0.99245 0.99373 1.00055 1.00429 1.01221 1.01888 1.02488 1.02857 1.03328 1.04006 1.04490 1.04937 1.06272 1.06497 1.07209 1.07638 1.08099 1.08565 1.08813 1.09221 1.09838 1.10023 1.10506 1.11143 1.11287 1.11935 1.12372 1.12580 1.12923 1.13043 1.13815 1.14232 1.14433 1.14869 1.15173 1.15656 1.15926 1.16022 1.16664 1.16727 1.17252 1.17586 1.18096 1.18483 1.18972 1.19191 1.19421 1.20059 1.20321 1.20479 1.20999 1.21975 1.22306 1.22600 1.23444 1.23638 1.23683 1.24438 1.24539 1.24923 1.25301 1.26162 1.26728 1.27031 1.27771 1.28182 1.28627 1.29462 1.29865 1.30520 1.30893 1.31048 1.31390 1.31532 1.32011 1.32886 1.33043 1.33567 1.34338 1.34872 1.35308 1.35614 1.36095 1.36740 1.36965 1.37701 1.37813 1.38460 1.38627 1.39345 1.39599 1.39828 1.40570 1.41256 1.41791 1.42394 1.43017 1.43815 1.44295 1.44873 1.46056 1.46191 1.46630 1.46773 1.47433 1.48195 1.48929 1.50454 1.50696 1.50922 1.51422 1.52005 1.52743 1.52974 1.53922 1.54104 1.55227 1.55786 1.55969 1.56753 1.58141 1.58300 1.58717 1.59916 1.60146 1.60780 1.61258 1.62004 1.62796 1.62892 1.64104 1.64727 1.65507 1.66266 1.66591 1.66887 1.67365 1.68370 1.68800 1.70385 1.71493 1.72569 1.73452 1.73568 1.74696 1.75449 1.76630 1.77653 1.78636 1.79302 1.80192 1.81325 1.82671 1.82999 1.83662 1.84594 1.85010 1.86161 1.87166 1.87802 1.88419 1.89833 1.90100 1.90647 1.90848 1.91412 1.92393 1.93115 1.94727 1.95242 1.95929 1.96795 1.97724 1.98192 1.98799 2.00746 2.01166 2.02204 2.02887 2.03154 2.04913 2.05610 2.05958 2.07228 2.08299 2.09122 2.09446 2.09695 2.11264 2.11429 2.11897 2.12495 2.13380 2.13724 2.14487 2.15839 2.16824 2.17792 2.18191 2.18598 2.18881 2.19554 2.20089 2.20225 2.21336 2.21723 2.22258 2.23632 2.24450 2.24661 2.24950 2.25483 2.25965 2.27668 2.28196 2.29348 2.30555 2.31583 2.32247 2.32805 2.33098 2.33671 2.34756 2.35219 2.36392 2.37933 2.38513 2.39699 2.40709 2.41767 2.42536 2.43315 2.44982 2.45524 2.47082 2.48222 2.50589 2.51382 2.53171 2.54332 2.55159 2.55454 2.57115 2.58301 2.60015 2.60580 2.61641 2.63995 2.64524 2.65856 2.66034 2.66511 2.67868 2.71604 2.72686 2.73294 2.73609 2.74449 2.75955 2.76713 2.78877 2.79410 2.79514 2.80659 2.81225 2.81433 2.82613 2.82959 2.84204 2.84862 2.84921 2.85367 2.86595 2.87017 2.87389 2.87928 2.89367 2.90025 2.90588 2.91389 2.92038 2.92551 2.92766 2.94104 2.94638 2.95543 2.96060 2.96980 2.97415 2.98257 2.98593 2.99625 3.00056 3.01332 3.01479 3.03120 3.03745 3.04402 3.04654 3.05435 3.07690 3.08743 3.09924 3.10922 3.11887 3.12521 3.13075 3.14644 3.15445 3.16552 3.17138 3.17646 3.18872 3.19337 3.19867 3.20285 3.20852 3.21163 3.21876 3.22306 3.23172 3.23507 3.24227 3.25047 3.25582 3.25772 3.25871 3.26393 3.28555 3.29017 3.29674 3.30146 3.30799 3.31709 3.32953 3.33925 3.34573 3.35404 3.36598 3.37364 3.38026 3.38470 3.38797 3.39831 3.41618 3.42165 3.43307 3.44042 3.44606 3.45220 3.45748 3.47923 3.48300 3.50771 3.51319 3.52313 3.54339 3.55564 3.55925 3.56656 3.57962 3.59289 3.59517 3.60778 3.61829 3.62341 3.64084 3.64250 3.65015 3.65595 3.66536 3.66782 3.67798 3.69247 3.69477 3.71178 3.72078 3.72923 3.74713 3.76240 3.77969 3.78832 3.79981 3.81093 3.81990 3.83054 3.84690 3.85097 3.86458 3.86613 3.87842 3.89170 3.90908 3.91737 3.94622 3.94861 3.95466 3.97955 3.98569 3.99499 4.00305 4.02495 4.03709 4.04913 4.06970 4.07787 4.09050 4.11689 4.12429 4.12518 4.14024 4.14694 4.15473 4.17601 4.18254 4.19745 4.21015 4.21361 4.23420 4.24714 4.25334 4.25509 4.26587 4.26937 4.27694 4.29816 4.30900 4.31348 4.32134 4.32234 4.32698 4.33470 4.33904 4.34898 4.35374 4.38488 4.39229 4.40338 4.40780 4.42080 4.42544 4.43490 4.45483 4.46056 4.47332 4.48117 4.49009 4.49911 4.51227 4.51708 4.52083 4.53233 4.54565 4.55339 4.56350 4.57793 4.58965 4.59369 4.60252 4.63081 4.64638 4.65177 4.66249 4.67178 4.68131 4.69741 4.70048 4.71871 4.73569 4.74079 4.76393 4.78583 4.79619 4.81730 4.83348 4.84101 4.86010 4.89326 4.90841 4.92369 4.93079 4.94728 4.95520 4.96133 4.98109 5.03141 5.04098 5.07829 5.09368 5.10881 5.12548 5.14697 5.15914 5.17976 5.18815 5.19982 5.20611 5.21647 5.23502 5.24758 5.25729 5.25834 5.26106 5.27379 5.28273 5.28665 5.30082 5.33828 5.34943 5.36558 5.40047 5.43844 5.45144 5.45950 5.49184 5.50452 5.54774 5.57146 5.60835 5.61165 5.62518 5.64094 5.67559 5.68559 5.71281 5.71834 5.73084 5.76271 5.78104 5.80117 5.80821 5.81901 5.82668 5.82973 5.85077 5.89897 5.91983 5.92549 5.94325 5.95176 5.98438 5.98756 6.02660 6.06321 6.11333 6.18359 6.27891 6.32137 6.39097 6.42654 6.46770 6.53628 6.54108 6.80784 6.87398 6.98114 7.09088 7.11578 7.12450 7.14742 7.18347 7.18885 7.20050 7.21276 7.23680 7.25882 7.27175 7.28043 7.28923 7.29666 7.32499 7.32719 7.33558 7.34793 7.36790 7.37156 7.37999 7.38594 7.38788 7.40541 7.41083 7.41527 7.41928 7.42541 7.46326 7.50837 7.54412 7.55468 7.56458 7.59720 7.61738 7.62414 7.64892 7.66366 7.69325 7.72647 7.76398 7.80980 7.82688 7.83545 7.85308 7.86054 7.90885 7.91746 7.92263 7.92946 7.93945 7.97317 8.00106 8.03964 8.07714 8.10087 8.11602 8.13571 8.17056 8.18423 8.23367 8.25752 8.27256 8.29915 8.37540 8.37905 8.39369 8.41181 8.44260 8.46572 8.47582 8.49753 8.55685 8.58859 9.31964 10.02216 10.06772 10.11472 10.43036 10.52495 10.57265 10.58476 10.62870 10.65884 10.68088 10.77359 10.89547 11.07305 11.09846 11.18398 11.43767 11.45662 11.91923 14.41428 14.46887 14.48956 14.57426 14.66962 14.69000 14.84883 14.92284 15.09622 15.14340 24.00990 24.25714 24.32608 24.45112 24.49037 24.53805 24.55205 24.88532 24.92617 25.03986 25.19396 25.31774 25.36398 25.58932 25.75044 26.01722 26.08253 26.26105 26.83334 27.20995 27.35669 28.08313 28.38661 28.50256 36.14522 36.20011 36.32632 50.30007 50.45996 216.02645 216.08938 216.13557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.357836 -0.404375 -0.319279 -0.419503 -0.837237 -0.309583 -0.818173 -0.997137 -0.629776 -0.273487 0.186176 0.015474 1.309287 -0.703235 0.100324 0.195419 0.553960 0.593233 1.046684 -0.122146 -0.777307 -0.975279 0.944839 0.193942 0.193773 0.170889 0.226452 0.150133 0.143845 0.178922 0.180261 0.165113 0.151360 0.164000 0.327085 0.208999 0.195329 0.172724 0.176129 -0.00000 -5.2689 5.2705 6.9918 10.2188 -184.0288 -168.8514 -157.4263 19.6846 19.6390 -0.6346 -13.9266 1.2508 12.6758 19.6846 19.6390 -0.6346 -94.2752 90.2371 27.8063 -87.8381 70.5821 80.0029 -20.3462 14.5432 18.9734 -1.7525 -10719.5209 -4089.3919 -1056.5947 367.5916 246.2102 430.0512 -103.4973 69.4565 -42.9491 -2661.6732 -1957.7492 -831.6619 -85.3115 105.8865 33.8169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ01 PAULAPLA 2021-12-10T00:00:00.000 0 Single Point prochloraz CONF773water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9811506 RMSD=3.775e-09 Dipole=2.1324912,-2.1061235,2.679617 Quadrupole=-10.1560605,-2.0000392,12.1560997,14.7698903,-13.3788526,1.200709 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5353291575 -2.3205589706 -1.1544484779 0 2.314407462 2.2329098133 1.2168789656 0 5.8413881104 -1.1978113243 -1.0665226366 0 0.2818416163 0.2767560568 0.2839258113 0 -4.2577312224 -0.160489198 -0.8977529909 0 -2.5621963148 -0.3801722235 0.6088682498 0 -3.0853477065 1.7295014354 -0.3727264896 0 -3.6258487799 3.8604284596 -0.7036538037 0 -2.8239504429 -1.8315328075 0.6984664922 0 -1.7019944114 0.1926227509 1.6569006841 0 -3.9868581478 -2.176399819 1.6311747023 0 -0.2434143541 -0.2076192005 1.546298631 0 -3.3385633044 0.3228649631 -0.234650002 0 -4.207790543 -3.6879671893 1.6995867504 0 1.5651566514 -0.0867879442 0.0108648325 0 -1.8892073972 2.4152802274 -0.5612842172 0 -4.0942905547 2.6546519216 -0.4846892727 0 1.8553031857 -1.2673605486 -0.6847810984 0 2.6407416203 0.7392026999 0.3597732897 0 -2.2462902519 3.7150676826 -0.7633283558 0 3.1560081966 -1.6228032083 -1.0216090156 0 3.9534077903 0.4153020255 0.0385935465 0 4.1871003748 -0.7688764712 -0.6497128743 0 -3.0169843615 -2.2034070541 -0.308054307 0 -1.9090123667 -2.30895887 1.0491947271 0 -2.0614119747 -0.1674631354 2.625042473 0 -1.795300418 1.2747417519 1.6639240163 0 -4.8919385439 -1.6781542129 1.2727742725 0 -3.7760085198 -1.7841823213 2.6312636009 0 0.3084284063 0.249877846 2.3718660365 0 -0.1122416191 -1.2905925078 1.5955819728 0 -3.3144416584 -4.2005641428 2.0706556386 0 -5.0370816179 -3.9331681861 2.3682965959 0 -4.4416062726 -4.0964136104 0.7112591981 0 -0.9375966676 1.9142161747 -0.5488897649 0 -5.1306412675 2.3773958699 -0.3791796785 0 -1.5953619163 4.5536138431 -0.9536171009 0 3.3534977775 -2.5386267479 -1.561282308 0 4.7668392787 1.0706717008 0.3172233627