Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF14 gas EM64L-G16RevC.01 19-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7369,-1.2097,-2.0577;5.2597,-.7635,.7641;-1.0699,1.3282,1.0693;-2.8547,-.8187,.4133;-4.7497,-.8378,-.7179;-.659,.2728,.2476;-1.4472,-.9665,.6735;.8286,.0207,.3602;1.5427,-.65,-.6281;1.5341,.4319,1.4862;-3.7796,-.179,1.1925;-3.4952,-1.1832,-.7255;-1.0376,2.604,.4572;2.9013,-.898,-.5182;2.8913,.1985,1.6245;3.5679,-.4664,.6155;-4.9408,-.2081,.4761;-2.0559,2.7335,-.632;-1.7676,3.1228,-1.8663;-.9071,.4795,-.8018;-1.0847,-1.8412,.133;-1.2898,-1.1575,1.7367;1.0055,.9564,2.2705;-3.5354,.2263,2.1588;-2.9861,-1.7076,-1.5212;-1.2517,3.3133,1.2599;-.0356,2.8401,.0745;3.4289,-1.417,-1.3056;3.4179,.5316,2.5076;-5.9048,.1818,.7621;-3.0792,2.4889,-.3626;-2.533,3.2243,-2.6231;-.754,3.3609,-2.1671; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873859/Gau-11407.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873859/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF14/opt-b3lyp-po #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imazalil CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 0 2 2 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 -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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7338 1.7241 1.3992 1.4155 1.439 1.3681 1.3565 1.3013 1.3634 1.5293 1.513 1.098 1.0902 1.0916 1.3917 1.3909 1.3854 1.3841 1.0815 1.3647 1.076 1.0804 1.4967 1.0924 1.0982 1.3842 1.0806 1.3849 1.0808 1.0785 1.3259 1.0861 1.0812 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.7816 127.3241 125.8727 106.5371 105.2391 107.2369 111.7619 110.6683 110.548 107.5922 108.9456 111.7506 108.544 109.5796 109.92 109.7953 107.1327 122.1388 120.6435 117.2027 120.1772 117.6062 122.2166 121.9006 118.8524 119.2449 105.4442 122.2896 132.2662 112.2683 121.7561 125.9736 112.1582 105.2477 111.4255 110.1962 110.3996 107.1751 118.7783 120.4592 120.7623 119.156 120.4936 120.3503 119.3012 119.955 120.7438 110.5065 121.6349 127.8549 123.7035 116.1717 120.1247 121.6802 121.7492 116.5697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -148.3897 90.308 -31.3079 67.6028 -172.5707 -56.7374 -82.4866 156.131 39.4449 90.7758 -30.6066 -147.2927 174.9515 -5.1265 0.6429 -179.4351 -175.1403 5.351 -0.7253 179.766 0.4789 179.9626 -0.0473 -179.3958 65.4631 -173.954 -56.3443 -172.4736 -51.8907 65.719 -53.6189 66.9641 -175.4262 -158.977 22.4691 81.6577 -96.8963 -36.3722 145.0738 0.8464 -179.0874 179.4475 -0.4862 179.096 -1.4314 0.4728 179.9454 -179.7542 0.392 0.1812 -179.6727 -0.1569 179.7563 -179.6275 0.2858 -0.3813 178.9163 179.7079 -0.9946 -126.926 53.1814 116.1781 -63.7146 -2.018 178.0893 -179.8086 0.1575 0.0447 -179.9892 179.7965 -0.1694 -0.1169 179.9173 -178.7419 0.9118 1.1467 -179.1996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 537 A 518 A 830 537 1649.1096938948 33 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= 518 RedAO= T EigKep= 2.81D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.11D-07 NBFU= 515 Berny optimization. local minimum Step number 14 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00243 0.00440 0.00733 0.01445 0.01538 0.01562 0.01719 0.01802 0.02217 0.02258 0.02271 0.02280 0.02290 0.02293 0.02294 0.02300 0.02403 0.02515 0.02562 0.03019 0.03106 0.03923 0.04644 0.05140 0.05308 0.05652 0.05981 0.06371 0.07096 0.07915 0.09503 0.11517 0.12788 0.14124 0.15326 0.15703 0.15959 0.15987 0.16000 0.16000 0.16004 0.16010 0.16058 0.17512 0.20155 0.20684 0.21963 0.22115 0.22412 0.22945 0.23448 0.23942 0.24432 0.24604 0.25013 0.25049 0.25514 0.26892 0.29277 0.29983 0.31935 0.32185 0.32692 0.33860 0.34106 0.34538 0.34644 0.34852 0.35301 0.35561 0.35840 0.35863 0.35908 0.35934 0.36021 0.36223 0.36504 0.38967 0.40844 0.43447 0.44339 0.45263 0.45454 0.47223 0.47893 0.48198 0.48501 0.51862 0.51948 0.53897 0.60883 0.65126 -9.86257847e-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 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 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 3.33630 3.31705 2.68097 2.71736 2.74517 2.60879 2.58780 2.48256 2.60360 2.90618 2.87222 2.06848 2.06109 2.06293 2.64271 2.64095 2.62946 2.62815 2.04606 2.59178 2.03414 2.04112 2.83884 2.06535 2.07561 2.62718 2.04295 2.62861 2.04482 2.03895 2.51405 2.05481 2.04846 2.05341 2.00110 2.21377 2.20227 1.85887 1.83761 1.86337 1.95078 1.92005 1.94248 1.87830 1.90721 1.94472 1.89855 1.90497 1.92046 1.90357 1.89074 2.13432 2.10189 2.04673 2.10012 2.04846 2.13460 2.12707 2.05986 2.09620 1.84403 2.12070 2.31833 1.95640 2.12505 2.20171 1.95069 1.82102 1.92802 1.93325 1.93980 1.88669 2.06768 2.10531 2.11019 2.07577 2.10990 2.09751 2.07815 2.09053 2.11451 1.92777 2.12107 2.23431 2.16527 2.01351 2.10410 2.12160 2.12153 2.04003 -2.48580 1.66946 -0.45258 1.18165 -3.01163 -0.98786 -1.48025 2.68280 0.62306 1.50454 -0.61560 -2.67534 3.02258 -0.10372 0.01283 -3.11347 -3.02403 0.12580 -0.01316 3.13667 0.00759 3.14051 0.00098 -3.13270 1.14350 -3.03234 -0.96062 -3.00654 -0.89919 1.17252 -0.91730 1.19004 -3.02143 -2.80786 0.35788 1.39357 -1.72388 -0.67843 2.48731 0.02304 -3.12221 3.14121 -0.00405 3.12120 -0.03259 0.00257 3.13197 3.14139 0.00242 0.00336 -3.13561 -0.00049 3.13902 -3.12964 0.00988 -0.00879 3.12424 3.11503 -0.03513 -2.19319 0.92189 2.06742 -1.10068 -0.03030 3.08479 -3.14042 -0.00110 -0.00146 3.13786 3.13902 -0.00028 -0.00051 -3.13981 -3.13743 -0.00271 0.03198 -3.11649 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 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0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00001 0.00028 0.00024 0.00028 -0.00014 -0.00009 -0.00013 -0.00015 -0.00016 -0.00009 -0.00030 -0.00032 -0.00024 0.00003 0.00001 0.00016 0.00015 0.00004 0.00010 -0.00009 -0.00003 -0.00002 -0.00008 0.00013 0.00007 -0.00015 -0.00012 -0.00020 -0.00014 -0.00011 -0.00019 -0.00014 -0.00011 -0.00020 0.00007 0.00003 0.00004 0.00000 0.00004 0.00000 0.00002 -0.00003 0.00006 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00018 -0.00012 -0.00016 -0.00010 -0.00007 -0.00002 -0.00007 -0.00003 -0.00010 -0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00005 0.00006 -0.00000 0.00000 3.33631 3.31704 2.68099 2.71742 2.74515 2.60880 2.58779 2.48255 2.60361 2.90618 2.87221 2.06849 2.06110 2.06293 2.64272 2.64097 2.62948 2.62816 2.04606 2.59179 2.03414 2.04113 2.83880 2.06536 2.07561 2.62719 2.04295 2.62862 2.04482 2.03895 2.51406 2.05481 2.04846 2.05341 2.00108 2.21376 2.20227 1.85887 1.83760 1.86339 1.95077 1.92004 1.94251 1.87830 1.90719 1.94475 1.89857 1.90498 1.92045 1.90360 1.89066 2.13433 2.10189 2.04672 2.10012 2.04845 2.13461 2.12707 2.05987 2.09618 1.84402 2.12070 2.31833 1.95641 2.12505 2.20169 1.95070 1.82100 1.92798 1.93329 1.93982 1.88668 2.06769 2.10530 2.11019 2.07578 2.10988 2.09752 2.07816 2.09053 2.11449 1.92777 2.12107 2.23431 2.16526 2.01356 2.10406 2.12160 2.12155 2.04003 -2.48552 1.66971 -0.45229 1.18151 -3.01172 -0.98799 -1.48040 2.68264 0.62297 1.50423 -0.61591 -2.67558 3.02261 -0.10371 0.01300 -3.11332 -3.02400 0.12589 -0.01326 3.13663 0.00757 3.14042 0.00110 -3.13263 1.14336 -3.03246 -0.96082 -3.00667 -0.89930 1.17233 -0.91744 1.18993 -3.02163 -2.80779 0.35792 1.39360 -1.72388 -0.67839 2.48731 0.02306 -3.12224 3.14127 -0.00404 3.12122 -0.03257 0.00256 3.13196 3.14134 0.00238 0.00336 -3.13560 -0.00048 3.13902 -3.12963 0.00987 -0.00897 3.12412 3.11486 -0.03523 -2.19326 0.92187 2.06734 -1.10071 -0.03040 3.08473 -3.14043 -0.00111 -0.00147 3.13784 3.13902 -0.00028 -0.00050 -3.13980 -3.13737 -0.00265 0.03198 -3.11649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001594 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.024521e-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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7655 1.7553 1.4187 1.438 1.4527 1.3805 1.3694 1.3137 1.3778 1.5379 1.5199 1.0946 1.0907 1.0917 1.3985 1.3975 1.3915 1.3908 1.0827 1.3715 1.0764 1.0801 1.5022 1.0929 1.0984 1.3902 1.0811 1.391 1.0821 1.079 1.3304 1.0874 1.084 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.6547 126.8394 126.1808 106.5056 105.2871 106.7633 111.7717 110.0105 111.2961 107.6189 109.2748 111.4242 108.7791 109.1466 110.0343 109.0668 108.3311 122.2874 120.4297 117.2692 120.3277 117.3682 122.3037 121.872 118.0211 120.1032 105.655 121.5069 132.8305 112.0933 121.7561 126.1486 111.7661 104.3366 110.4673 110.767 111.1425 108.0992 118.4692 120.6255 120.9052 118.9329 120.8886 120.1784 119.069 119.7783 121.1526 110.4532 121.5285 128.0165 124.0608 115.3658 120.5559 121.5586 121.555 116.8853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -142.4261 95.6531 -25.9307 67.7035 -172.5536 -56.5999 -84.8122 153.7131 35.6985 86.2036 -35.2711 -153.2857 173.1811 -5.9427 0.7353 -178.3885 -173.2644 7.2076 -0.7543 179.7178 0.4349 179.9378 0.0561 -179.4903 65.5178 -173.7403 -55.0397 -172.2618 -51.5199 67.1806 -52.5574 68.1845 -173.115 -160.8784 20.5053 79.8454 -98.7709 -38.871 142.5126 1.3203 -178.8897 179.9781 -0.2319 178.8315 -1.8674 0.1475 179.4486 179.9883 0.1386 0.1924 -179.6573 -0.0282 179.8526 -179.315 0.5658 -0.5036 179.0056 178.4778 -2.013 -125.6607 52.8206 118.4544 -63.0644 -1.736 176.7453 -179.9331 -0.0632 -0.0838 179.786 179.8527 -0.0162 -0.0289 -179.8979 -179.7612 -0.1553 1.8324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0377878831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7369,-1.2097,-2.0577;5.2597,-.7635,.7641;-1.0699,1.3282,1.0693;-2.8547,-.8187,.4133;-4.7497,-.8378,-.7179;-.659,.2728,.2476;-1.4472,-.9665,.6735;.8286,.0207,.3602;1.5427,-.65,-.6281;1.5341,.4319,1.4861;-3.7796,-.179,1.1925;-3.4951,-1.1833,-.7255;-1.0376,2.604,.4572;2.9013,-.898,-.5182;2.8913,.1985,1.6245;3.5679,-.4664,.6155;-4.9408,-.2081,.4761;-2.0559,2.7335,-.632;-1.7676,3.1228,-1.8663;-.9071,.4795,-.8018;-1.0847,-1.8412,.133;-1.2898,-1.1575,1.7366;1.0055,.9564,2.2705;-3.5354,.2263,2.1588;-2.9861,-1.7076,-1.5212;-1.2517,3.3133,1.2599;-.0356,2.8401,.0745;3.4289,-1.417,-1.3056;3.4179,.5316,2.5076;-5.9048,.1818,.7621;-3.0792,2.4889,-.3626;-2.533,3.2243,-2.6231;-.754,3.3609,-2.167; 0.000000 5.349531 0.000000 4.414044 6.673279 0.000000 4.377101 8.122217 2.867905 0.000000 5.660063 10.118812 4.628876 2.207041 0.000000 3.075880 6.030895 1.399210 2.457688 4.347395 0.000000 3.505600 6.710621 2.358939 1.438971 3.585950 1.529272 0.000000 2.714555 4.518063 2.411778 3.778136 5.746032 1.512989 2.500408 0.000000 1.733849 3.970811 3.690599 4.522235 6.295849 2.542849 3.276292 1.391664 0.000000 3.986167 3.978779 2.785308 4.687949 6.779115 2.523660 3.391801 1.390877 2.375074 0.000000 5.659065 9.068320 3.103068 1.368077 2.241597 3.291677 2.515852 4.686996 5.644770 5.356760 0.000000 4.436878 8.890599 3.925593 1.356463 1.301261 3.333315 2.489622 4.617690 5.066928 5.726566 2.183587 0.000000 4.900805 7.147758 1.415477 3.875429 5.196819 2.371013 3.600464 3.188359 4.292403 3.519993 3.975485 4.667088 0.000000 2.674297 2.687837 4.821510 5.831474 7.653853 3.825324 4.509384 2.431436 1.385421 2.766867 6.933826 6.406165 5.360105 0.000000 4.492595 2.697229 4.156437 5.959767 8.058926 3.808680 4.591799 2.425877 2.759212 1.384092 6.695551 6.943979 4.752441 2.407021 0.000000 3.963972 1.724129 4.993575 6.435457 8.431983 4.306767 5.040318 2.793951 2.383641 2.387750 7.375711 7.224866 5.537419 1.384175 1.384895 0.000000 6.297602 10.219682 4.206611 2.174498 1.363360 4.314787 3.580402 5.775084 6.591692 6.584383 1.364709 2.117701 4.810744 7.934936 7.926305 8.513747 0.000000 5.037959 8.227772 2.416963 3.788028 4.474197 2.963121 3.970530 4.082182 4.939458 4.761509 3.844830 4.173869 1.496686 6.146127 5.999442 6.589584 4.266562 0.000000 5.007935 8.450142 3.510726 4.681243 5.089044 3.717516 4.824487 4.617420 5.169644 5.420391 4.930124 4.777858 2.490074 6.307369 6.514806 6.892660 5.162439 1.325914 0.000000 2.670829 6.482802 2.061070 2.637296 4.063011 1.098030 2.135271 2.138588 2.703246 3.346135 3.558403 3.077110 2.473001 4.059801 4.515995 4.788431 4.286797 2.535567 2.976653 0.000000 2.918276 6.466157 3.304778 2.063266 3.893976 2.159475 1.090217 2.679329 2.983510 3.722373 3.338830 2.642002 4.457236 4.147498 4.710999 4.875379 4.201688 4.738786 5.394845 2.508180 0.000000 4.302053 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8384,-1.9826,1.4593;-5.51,.0592,-.3428;1.0503,1.5328,-.5691;2.6071,-.8465,-1.0227;4.5786,-1.394,-.1464;.5614,.2578,-.1841;1.1637,-.7627,-1.1643;-.9576,.2082,-.1997;-1.6803,-.768,.4935;-1.6885,1.1377,-.9446;3.5463,-.0316,-1.6223;3.2878,-1.6382,-.1366;1.3524,2.415,.5256;-3.0701,-.8273,.4611;-3.0778,1.1054,-.9994;-3.7564,.1183,-.2923;4.7513,-.39,-1.0741;2.5279,1.9288,1.3247;2.5034,1.7286,2.6397;.9209,.006,.8187;.7355,-1.7498,-.986;.921,-.4625,-2.1854;-1.1417,1.9045,-1.4787;3.265,.7108,-2.3492;2.7828,-2.3718,.4744;1.5776,3.3718,.0478;.4689,2.5518,1.1637;-3.6017,-1.5906,1.0119;-3.628,1.8346,-1.5795;5.7283,.0096,-1.2977;3.4263,1.7171,.7499;3.3781,1.38,3.1768;1.6075,1.9128,3.2263; 0.6037555 0.1598264 0.1522890 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= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 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= 518 RedAO= T EigKep= 2.98D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.48D-07 NBFU= 515 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= 527 527 527 527 527 MxSgAt= 33 MxSgA2= 33. 1 -1.15756283e+00 8.78562380e-01 -3.55410899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 7 7 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 -0.005933420 -0.004984992 -0.012336025 0.014356983 -0.002522604 0.001278925 -0.004075010 -0.000485341 0.011057130 0.005356883 -0.001693930 0.002566649 -0.011985012 -0.000605877 -0.009556966 0.003499040 -0.006124861 -0.006835019 0.004587294 -0.005009958 0.002348815 -0.000767766 0.001168203 0.000397422 0.002721990 0.001417359 0.004112372 -0.001607164 0.002595239 0.004417893 -0.001864095 0.005078290 0.010793894 0.008521728 -0.008464465 -0.012196091 0.000761117 0.010548591 -0.002113749 0.002793233 -0.002504825 -0.003830186 0.001391051 0.002046466 0.004864717 -0.006149918 0.000986813 -0.000672464 -0.010327450 0.005556869 0.006201172 -0.002710478 0.001161163 0.000383586 0.000255464 0.000841611 -0.004019723 -0.000594403 0.000432239 0.001973173 0.000456662 0.000008621 -0.001010777 0.000116423 0.001677855 0.000949054 -0.001740282 0.000650064 -0.000146978 0.001142147 0.000204420 -0.000141378 0.000364436 -0.000154901 0.000010747 -0.000481734 -0.000176048 0.001330585 0.001310786 -0.001221212 -0.000018184 0.000292732 -0.000276158 -0.000421209 0.000972053 0.000103744 0.000699697 -0.000522655 0.000379146 0.000275668 -0.000510778 -0.001089370 0.001313636 -0.001561511 0.000162567 -0.001419364 0.001931652 0.000295283 -0.000257019 0.014356983 0.004418125 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.28205796773 -1647.28206127905 -0.000003311321 -1647.28206130159 -0.000000022542 -1647.28206132649 -0.000000024896 -1647.28206132805 -0.000000001563 -1647.28206132873 -0.000000000683 -1647.28206132857 0.000000000166 -1647.28206132862 -0.000000000058 -1647.28206132870 -0.000000000076 -1647.28206133 9 1.642020616032e+03 -7.157444114812e+03 2.228196983942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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) PT67491.700S 2021-11-19T09:57:33.000 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 Cl Cl O N N 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 0.380027 0.407398 -0.002604 0.189525 -0.164710 -0.228830 -1.023931 0.189430 -0.231195 -0.239642 -0.149645 -0.036324 -0.330211 -0.066696 -0.839036 0.450172 -0.144618 0.054132 -0.383799 0.216236 0.183642 0.196656 0.144982 0.132929 0.128576 0.164109 0.136885 0.162976 0.149685 0.121701 0.161716 0.143225 0.127241 -0.00000 -101.57722 -101.57090 -19.14961 -14.37550 -14.29309 -10.26710 -10.26315 -10.25555 -10.23856 -10.23595 -10.22204 -10.21896 -10.21559 -10.20955 -10.20864 -10.19802 -10.18634 -10.18232 -10.18109 -9.49199 -9.48543 -7.25649 -7.25010 -7.24685 -7.24647 -7.24024 -7.23988 -1.06414 -1.02259 -0.93053 -0.89651 -0.89197 -0.85102 -0.81399 -0.79055 -0.77318 -0.75631 -0.73762 -0.70007 -0.66415 -0.64049 -0.61148 -0.60279 -0.58165 -0.57855 -0.55047 -0.53701 -0.53580 -0.50198 -0.50017 -0.48889 -0.47736 -0.46131 -0.45689 -0.45571 -0.44822 -0.43795 -0.43198 -0.42867 -0.41815 -0.40650 -0.40219 -0.39890 -0.39205 -0.37915 -0.37292 -0.34555 -0.34331 -0.33834 -0.33260 -0.29750 -0.28436 -0.28334 -0.28075 -0.27235 -0.26541 -0.23403 -0.05042 -0.04880 -0.02282 -0.01874 -0.00819 0.00174 0.00773 0.00883 0.01409 0.01742 0.02525 0.02797 0.03363 0.03531 0.03734 0.04305 0.04691 0.05086 0.05363 0.05603 0.06431 0.06842 0.07050 0.07320 0.07762 0.08117 0.08718 0.08893 0.09239 0.09441 0.09875 0.10155 0.10467 0.10892 0.11120 0.11397 0.12347 0.12486 0.12785 0.13065 0.13386 0.13650 0.14083 0.14520 0.14957 0.15164 0.15516 0.15714 0.16197 0.16706 0.16910 0.17581 0.17913 0.17937 0.18454 0.18613 0.18860 0.19110 0.19634 0.19656 0.19775 0.20269 0.20358 0.20903 0.21265 0.21359 0.21669 0.21977 0.22125 0.22620 0.23001 0.23292 0.23473 0.23716 0.23966 0.24320 0.24940 0.25172 0.25780 0.26028 0.26292 0.26364 0.27168 0.27308 0.27947 0.28053 0.28392 0.28992 0.29186 0.29519 0.30435 0.30585 0.31167 0.31292 0.32427 0.32901 0.32993 0.33269 0.34117 0.34517 0.35267 0.36565 0.37212 0.38686 0.39360 0.40006 0.40923 0.41120 0.42406 0.43074 0.44170 0.45079 0.45497 0.45970 0.46481 0.47051 0.47433 0.48627 0.48680 0.49719 0.50241 0.50757 0.51863 0.52895 0.53502 0.54501 0.55081 0.56243 0.56719 0.57159 0.58736 0.59056 0.60055 0.60228 0.60747 0.61767 0.62222 0.63232 0.63562 0.63867 0.64604 0.65278 0.66066 0.66324 0.66741 0.67084 0.68160 0.68453 0.68763 0.69142 0.69299 0.69650 0.70234 0.70356 0.71499 0.71953 0.72860 0.73324 0.74227 0.74639 0.74783 0.76270 0.77195 0.78881 0.79533 0.80339 0.81320 0.81834 0.83076 0.83451 0.83930 0.84531 0.84763 0.85288 0.85933 0.86610 0.87408 0.88082 0.88374 0.89048 0.89973 0.91224 0.91606 0.92291 0.92664 0.93470 0.94079 0.94826 0.95580 0.96092 0.96514 0.97058 0.98339 0.99745 1.00618 1.02003 1.03082 1.03770 1.04728 1.05297 1.05868 1.08033 1.08931 1.09993 1.11332 1.11957 1.15392 1.15921 1.17209 1.18119 1.19711 1.20890 1.21447 1.23337 1.24067 1.24494 1.24997 1.27158 1.29318 1.30343 1.31623 1.32509 1.33562 1.36776 1.37646 1.38668 1.40590 1.42186 1.44855 1.45731 1.46845 1.47901 1.49134 1.50245 1.50889 1.51897 1.53786 1.54523 1.55081 1.56659 1.56831 1.58081 1.59043 1.59552 1.60155 1.61562 1.62982 1.63845 1.64387 1.65667 1.66792 1.67270 1.68302 1.69477 1.70829 1.71716 1.72199 1.72811 1.73821 1.75362 1.75701 1.76463 1.77217 1.77951 1.79365 1.81348 1.82669 1.85534 1.85690 1.86915 1.87550 1.88675 1.89457 1.90281 1.90594 1.91438 1.92596 1.95333 1.95825 1.97282 1.97407 1.99795 2.00279 2.01454 2.03438 2.04204 2.05216 2.06357 2.07639 2.09451 2.11584 2.12520 2.13537 2.16765 2.17840 2.21243 2.22777 2.23265 2.24197 2.24867 2.25583 2.26571 2.27217 2.27526 2.27895 2.30721 2.31046 2.32397 2.34632 2.36859 2.39548 2.41715 2.42580 2.45130 2.48075 2.49147 2.49586 2.51502 2.51837 2.52668 2.54552 2.55091 2.55309 2.57216 2.58343 2.59432 2.60846 2.62325 2.62793 2.64607 2.65622 2.66480 2.68275 2.69704 2.70667 2.71310 2.72328 2.73516 2.74392 2.75017 2.75438 2.76450 2.77886 2.78558 2.78702 2.79801 2.81273 2.83259 2.84114 2.84790 2.86129 2.88008 2.89505 2.90615 2.91139 2.92534 2.95154 2.96245 2.96835 2.99772 3.01055 3.01836 3.06987 3.07825 3.09524 3.11890 3.12873 3.15422 3.16669 3.18147 3.20299 3.23877 3.24822 3.26721 3.32345 3.35282 3.39395 3.43010 3.47680 3.53387 3.55015 3.60001 3.61287 3.62351 3.65346 3.72793 3.76819 3.78769 3.81535 3.82215 3.83763 3.84669 3.93157 3.96309 3.98453 4.00972 4.03759 4.06689 4.11765 4.14159 4.21512 4.29391 4.35054 4.51523 4.77005 4.81467 5.00645 5.20429 5.27365 5.42099 5.68831 9.76394 9.81568 23.47265 23.75699 23.80879 23.81719 23.85710 23.87926 23.88706 23.92286 23.95301 24.02514 24.05376 24.13895 24.16674 24.26593 25.81813 25.89394 26.09551 26.32842 26.57550 26.72227 35.52005 35.68740 49.95104 215.75438 215.81751 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 Cl Cl O N N 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 0.389360 0.418475 -0.022900 0.200904 -0.158787 -0.243657 -0.976676 0.177185 -0.248668 -0.232593 -0.138151 -0.052527 -0.319848 -0.086448 -0.849773 0.426472 -0.157023 0.065677 -0.395764 0.218296 0.186108 0.194119 0.150109 0.133367 0.133372 0.163819 0.140236 0.165622 0.152302 0.125320 0.168673 0.146224 0.127174 -0.00000 -1.06166127e+00 8.90593074e-01 -2.54289950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6985 2.2637 -0.6463 3.5810 -151.5285 -125.0382 -123.1209 9.3125 -1.2632 -1.8852 -18.2993 8.1910 10.1083 9.3125 -1.2632 -1.8852 -87.1667 3.9517 4.6009 -26.4412 56.1001 -9.5777 0.3511 5.9424 -2.4232 2.7737 -7841.0719 -1409.1548 -1038.0794 338.9365 -98.5352 17.4450 -58.2992 18.8205 -27.9411 -1532.9519 -1367.9707 -416.6393 -63.5094 1.2124 6.4925 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1647.2820613 4.102E-9 7.429E-6 -14.1078109,6.5691165,7.5386944,-3.0943633,-5.5318469,0.6560847 C01 [X(C14H14Cl2N2O1)] 1.0962258 0.5494882 0.6937549 -0.000000484 0.000000116 -0.000001053 -0.000007015 0.000001563 -0.000000822 0.000007265 -0.000011580 0.000012786 0.000008963 -0.000021993 0.000005565 -0.000001454 0.000010539 -0.000011127 0.000000422 -0.000005235 0.000004176 -0.000019551 0.000018153 -0.000006190 -0.000004819 0.000000764 -0.000001861 -0.000003936 -0.000004625 -0.000005644 -0.000001420 0.000004054 0.000003092 0.000003193 0.000012286 0.000008217 0.000002368 0.000005611 0.000001113 -0.000016342 0.000022727 -0.000024013 -0.000001726 0.000001576 0.000001654 -0.000002854 0.000001015 -0.000000831 0.000024627 -0.000004499 0.000001804 -0.000007449 -0.000011046 0.000003322 0.000009237 -0.000008489 0.000018137 -0.000000083 -0.000000104 -0.000004512 0.000000616 0.000000579 -0.000004376 0.000003803 -0.000003954 0.000003020 0.000004248 -0.000007859 0.000002437 0.000001864 0.000000292 0.000000632 0.000002300 0.000007316 -0.000002322 -0.000001576 -0.000003032 0.000000459 0.000003056 0.000000316 0.000002985 0.000001143 -0.000002459 0.000000964 -0.000000774 -0.000000825 -0.000000828 -0.000000789 0.000001836 0.000001186 -0.000001505 -0.000004295 0.000002564 -0.000001366 0.000001237 -0.000005889 -0.000000631 0.000000680 -0.000001514 0.000000671 -0.000000664 -0.000003132 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.792,-1.2851,-2.0552;5.3458,-.839,.8266;-1.0158,1.3334,1.0935;-2.8371,-.7769,.3724;-4.7135,-.6346,-.8165;-.6014,.2692,.2518;-1.4251,-.9643,.658;.8898,.0018,.3739;1.6051,-.7008,-.6011;1.5967,.4343,1.4992;-3.7683,-.1511,1.1768;-3.4622,-1.0348,-.8184;-1.0814,2.6172,.4492;2.9657,-.9654,-.4789;2.9563,.185,1.653;3.6289,-.5154,.6571;-4.9157,-.0804,.4286;-2.1776,2.6703,-.5767;-1.993,3.02,-1.8469;-.8429,.5003,-.7906;-1.0715,-1.8439,.1187;-1.2967,-1.1425,1.7273;1.0568,.9874,2.2575;-3.52,.1838,2.1691;-2.95,-1.5208,-1.6358;-1.2785,3.319,1.2636;-.1103,2.8741,.005;3.4931,-1.5064,-1.2521;3.4884,.5294,2.53;-5.872,.3286,.7156;-3.1619,2.3736,-.2224;-2.8151,3.0481,-2.5528;-1.0122,3.297,-2.2237; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF14 gas EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.792,-1.2851,-2.0552;5.3458,-.839,.8266;-1.0158,1.3334,1.0935;-2.8371,-.7769,.3724;-4.7135,-.6346,-.8165;-.6014,.2692,.2518;-1.4251,-.9643,.658;.8898,.0018,.3739;1.6051,-.7008,-.6011;1.5967,.4343,1.4992;-3.7683,-.1511,1.1768;-3.4622,-1.0348,-.8184;-1.0814,2.6172,.4492;2.9657,-.9654,-.4789;2.9562,.185,1.653;3.6289,-.5154,.6571;-4.9157,-.0804,.4286;-2.1776,2.6703,-.5767;-1.993,3.02,-1.8469;-.8429,.5003,-.7906;-1.0715,-1.8439,.1187;-1.2967,-1.1425,1.7273;1.0568,.9874,2.2575;-3.52,.1838,2.1691;-2.95,-1.5208,-1.6358;-1.2785,3.319,1.2636;-.1103,2.8741,.005;3.4931,-1.5064,-1.2521;3.4884,.5294,2.53;-5.872,.3286,.7156;-3.1619,2.3736,-.2224;-2.8151,3.0481,-2.5528;-1.0122,3.297,-2.2237; Optimization imazalil CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 0 2 2 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 14.2400000 14.2400000 5.6000000 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 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/imazalil/gas/CONF14/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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7655 1.7553 1.4187 1.438 1.4527 1.3805 1.3694 1.3137 1.3778 1.5379 1.5199 1.0946 1.0907 1.0917 1.3985 1.3975 1.3915 1.3908 1.0827 1.3715 1.0764 1.0801 1.5022 1.0929 1.0984 1.3902 1.0811 1.391 1.0821 1.079 1.3304 1.0874 1.084 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.6547 126.8394 126.1808 106.5056 105.2871 106.7633 111.7717 110.0105 111.2961 107.6189 109.2748 111.4242 108.7791 109.1466 110.0343 109.0668 108.3311 122.2874 120.4297 117.2692 120.3277 117.3682 122.3037 121.872 118.0211 120.1032 105.655 121.5069 132.8305 112.0933 121.7561 126.1486 111.7661 104.3366 110.4673 110.767 111.1425 108.0992 118.4692 120.6255 120.9052 118.9329 120.8886 120.1784 119.069 119.7783 121.1526 110.4532 121.5285 128.0165 124.0608 115.3658 120.5559 121.5586 121.555 116.8853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -142.4261 95.6531 -25.9307 67.7035 -172.5536 -56.5999 -84.8122 153.7131 35.6985 86.2036 -35.2711 -153.2857 173.1811 -5.9427 0.7353 -178.3885 -173.2644 7.2076 -0.7543 179.7178 0.4349 179.9378 0.0561 -179.4903 65.5178 -173.7403 -55.0397 -172.2618 -51.5199 67.1806 -52.5574 68.1845 -173.115 -160.8784 20.5053 79.8454 -98.7709 -38.871 142.5126 1.3203 -178.8897 179.9781 -0.2319 178.8315 -1.8674 0.1475 179.4486 179.9883 0.1386 0.1924 -179.6573 -0.0282 179.8526 -179.315 0.5658 -0.5036 179.0056 178.4778 -2.013 -125.6607 52.8206 118.4544 -63.0644 -1.736 176.7453 -179.9331 -0.0632 -0.0838 179.786 179.8527 -0.0162 -0.0289 -179.8979 -179.7612 -0.1553 1.8324 -178.5616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00264 0.00355 0.00590 0.00687 0.00756 0.01093 0.01442 0.01520 0.01736 0.01757 0.01905 0.01967 0.02102 0.02371 0.02505 0.02540 0.02725 0.02991 0.03179 0.03259 0.04113 0.04362 0.04851 0.05186 0.05240 0.05842 0.06114 0.06536 0.07311 0.07536 0.08308 0.09985 0.10006 0.10528 0.10628 0.11258 0.11295 0.11619 0.11649 0.12195 0.12232 0.12599 0.13761 0.15318 0.16078 0.16259 0.16719 0.17604 0.18426 0.19339 0.19928 0.20801 0.22754 0.23088 0.23727 0.23770 0.24215 0.24529 0.25109 0.25783 0.28587 0.29102 0.30332 0.31727 0.32369 0.33334 0.33433 0.33735 0.34230 0.34636 0.35098 0.35151 0.35644 0.35824 0.36185 0.36477 0.36539 0.36611 0.36842 0.37525 0.37862 0.39843 0.41392 0.42170 0.44023 0.44192 0.46055 0.46347 0.48666 0.50717 0.57004 0.62611 Angle between quadratic step and forces= 69.62 degrees. 1 2 0.00038083 0.00000006 0.00000004 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 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 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 3.33630 3.31705 2.68097 2.71736 2.74517 2.60879 2.58780 2.48256 2.60360 2.90618 2.87222 2.06848 2.06109 2.06293 2.64271 2.64095 2.62946 2.62815 2.04606 2.59178 2.03414 2.04112 2.83884 2.06535 2.07561 2.62718 2.04295 2.62861 2.04482 2.03895 2.51405 2.05481 2.04846 2.05341 2.00110 2.21377 2.20227 1.85887 1.83761 1.86337 1.95078 1.92005 1.94248 1.87830 1.90721 1.94472 1.89855 1.90497 1.92046 1.90357 1.89074 2.13432 2.10189 2.04673 2.10012 2.04846 2.13460 2.12707 2.05986 2.09620 1.84403 2.12070 2.31833 1.95640 2.12505 2.20171 1.95069 1.82102 1.92802 1.93325 1.93980 1.88669 2.06768 2.10531 2.11019 2.07577 2.10990 2.09751 2.07815 2.09053 2.11451 1.92777 2.12107 2.23431 2.16527 2.01351 2.10410 2.12160 2.12153 2.04003 -2.48580 1.66946 -0.45258 1.18165 -3.01163 -0.98786 -1.48025 2.68280 0.62306 1.50454 -0.61560 -2.67534 3.02258 -0.10372 0.01283 -3.11347 -3.02403 0.12580 -0.01316 3.13667 0.00759 3.14051 0.00098 -3.13270 1.14350 -3.03234 -0.96062 -3.00654 -0.89919 1.17252 -0.91730 1.19004 -3.02143 -2.80786 0.35788 1.39357 -1.72388 -0.67843 2.48731 0.02304 -3.12221 3.14121 -0.00405 3.12120 -0.03259 0.00257 3.13197 3.14139 0.00242 0.00336 -3.13561 -0.00049 3.13902 -3.12964 0.00988 -0.00879 3.12424 3.11503 -0.03513 -2.19319 0.92189 2.06742 -1.10068 -0.03030 3.08479 -3.14042 -0.00110 -0.00146 3.13786 3.13902 -0.00028 -0.00051 -3.13981 -3.13743 -0.00271 0.03198 -3.11649 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00010 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00006 0.00000 -0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00006 0.00002 0.00002 -0.00004 0.00005 -0.00010 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00006 0.00006 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00000 -0.00001 -0.00002 0.00008 -0.00005 -0.00001 0.00002 -0.00001 0.00042 0.00039 0.00043 -0.00026 -0.00020 -0.00025 -0.00011 -0.00011 -0.00000 -0.00031 -0.00031 -0.00020 -0.00003 0.00006 0.00014 0.00023 0.00009 0.00018 -0.00008 0.00001 -0.00002 -0.00011 0.00011 0.00010 -0.00022 -0.00019 -0.00031 -0.00020 -0.00017 -0.00029 -0.00024 -0.00021 -0.00033 0.00011 0.00007 0.00004 0.00001 0.00008 0.00004 0.00001 -0.00004 0.00004 -0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00015 -0.00014 -0.00026 -0.00025 0.00003 0.00008 0.00003 0.00008 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00010 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00006 0.00000 -0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00006 0.00002 0.00002 -0.00004 0.00005 -0.00010 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00006 0.00006 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00000 -0.00001 -0.00002 0.00008 -0.00005 -0.00001 0.00002 -0.00001 0.00042 0.00039 0.00043 -0.00026 -0.00020 -0.00025 -0.00011 -0.00011 -0.00000 -0.00031 -0.00031 -0.00020 -0.00003 0.00006 0.00014 0.00023 0.00009 0.00018 -0.00008 0.00001 -0.00002 -0.00011 0.00011 0.00010 -0.00022 -0.00019 -0.00031 -0.00020 -0.00017 -0.00029 -0.00024 -0.00021 -0.00033 0.00011 0.00007 0.00004 0.00001 0.00008 0.00004 0.00001 -0.00004 0.00004 -0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00015 -0.00014 -0.00026 -0.00025 0.00003 0.00008 0.00003 0.00008 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00005 0.00004 0.00000 -0.00001 3.33630 3.31700 2.68098 2.71746 2.74514 2.60881 2.58780 2.48256 2.60361 2.90618 2.87222 2.06849 2.06110 2.06294 2.64272 2.64097 2.62948 2.62816 2.04605 2.59179 2.03414 2.04113 2.83878 2.06536 2.07561 2.62720 2.04296 2.62863 2.04482 2.03895 2.51407 2.05481 2.04846 2.05341 2.00108 2.21375 2.20227 1.85887 1.83760 1.86342 1.95077 1.92005 1.94249 1.87829 1.90718 1.94478 1.89857 1.90499 1.92042 1.90362 1.89063 2.13433 2.10189 2.04672 2.10012 2.04846 2.13460 2.12707 2.05987 2.09618 1.84402 2.12070 2.31833 1.95641 2.12505 2.20169 1.95071 1.82097 1.92796 1.93331 1.93982 1.88669 2.06771 2.10528 2.11019 2.07579 2.10987 2.09752 2.07817 2.09055 2.11447 1.92778 2.12107 2.23430 2.16525 2.01359 2.10404 2.12159 2.12155 2.04002 -2.48538 1.66985 -0.45214 1.18138 -3.01183 -0.98811 -1.48036 2.68269 0.62305 1.50423 -0.61590 -2.67554 3.02255 -0.10366 0.01297 -3.11324 -3.02394 0.12597 -0.01324 3.13668 0.00757 3.14040 0.00109 -3.13260 1.14328 -3.03253 -0.96093 -3.00674 -0.89936 1.17223 -0.91754 1.18984 -3.02176 -2.80775 0.35796 1.39361 -1.72387 -0.67835 2.48736 0.02305 -3.12225 3.14125 -0.00405 3.12123 -0.03257 0.00257 3.13196 3.14135 0.00239 0.00337 -3.13560 -0.00048 3.13902 -3.12963 0.00988 -0.00894 3.12409 3.11476 -0.03539 -2.19316 0.92197 2.06745 -1.10060 -0.03032 3.08482 -3.14043 -0.00111 -0.00147 3.13784 3.13902 -0.00028 -0.00051 -3.13981 -3.13737 -0.00267 0.03198 -3.11650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001856 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.140727e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1639.9828101301 33 33 33 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 -0.0383566210 0.000000 5.407449 0.000000 4.476502 6.727547 0.000000 4.395673 8.195693 2.879312 0.000000 5.680488 10.194582 4.603650 2.225842 0.000000 3.111187 6.076755 1.418710 2.471326 4.343650 0.000000 3.518516 6.774156 2.374106 1.452683 3.618799 1.537886 0.000000 2.750648 4.557097 2.433612 3.807422 5.763583 1.519912 2.524498 0.000000 1.765493 4.006266 3.725381 4.548219 6.322551 2.556681 3.291919 1.398464 0.000000 4.029603 4.016110 2.792503 4.732363 6.806097 2.532763 3.434402 1.397532 2.387404 0.000000 5.703351 9.146721 3.128426 1.380510 2.258296 3.325956 2.533954 4.729332 5.686499 5.406497 0.000000 4.437418 8.962403 3.904950 1.369403 1.313712 3.321164 2.516798 4.629941 5.082918 5.755177 2.203469 0.000000 5.000981 7.307288 1.437965 3.822099 5.036652 2.404682 3.603988 3.275968 4.396529 3.611097 3.925881 4.540073 0.000000 2.704023 2.717570 4.858884 5.867894 7.693654 3.844705 4.535580 2.443694 1.391452 2.783165 6.982177 6.437196 5.484083 0.000000 4.538290 2.727865 4.172413 6.010679 8.099054 3.824570 4.637625 2.437184 2.773316 1.390758 6.749809 6.985164 4.864944 2.422495 0.000000 3.999600 1.755308 5.018128 6.477523 8.472325 4.321457 5.073906 2.801800 2.390224 2.396018 7.424387 7.261565 5.660710 1.390243 1.391002 0.000000 6.340211 10.297118 4.201166 2.192871 1.377767 4.332053 3.607982 5.806343 6.630619 6.619809 1.371509 2.139745 4.688192 7.982603 7.970990 8.558658 0.000000 5.162299 8.419294 2.434453 3.635764 4.172573 2.989262 3.911558 4.175312 5.066848 4.853240 3.683108 3.928913 1.502248 6.299223 6.124064 6.736888 4.009261 0.000000 5.131629 8.711886 3.527874 4.478229 4.671076 3.729327 4.740396 4.727817 5.323774 5.546929 4.727633 4.433741 2.503063 6.507157 6.691926 7.097530 4.830416 1.330378 0.000000 2.731267 6.535127 2.067283 2.638338 4.033655 1.094592 2.140625 2.146305 2.733291 3.346459 3.585129 3.036188 2.464781 4.092693 4.528099 4.808723 4.290866 2.556536 2.964385 0.000000 2.917313 6.533965 3.323897 2.078456 3.949739 2.168854 1.090680 2.705291 2.998141 3.770330 3.355246 2.692199 4.473323 4.174653 4.763791 4.914119 4.240650 4.699381 5.326341 2.524715 0.000000 4.323208 6.710096 2.571100 2.083808 4.289869 2.157233 1.091654 2.814612 3.746531 3.303024 2.719378 3.343884 3.976867 4.802713 4.455932 5.079337 3.988925 4.541089 5.530498 3.040457 1.769244 0.000000 4.881932 4.876265 2.402123 4.672120 6.736157 2.699656 3.539395 2.132400 3.364769 1.082726 5.074063 5.828520 3.240107 3.865807 2.148723 3.381577 6.336817 4.617973 5.502625 3.624407 4.137658 3.218144 0.000000 6.212601 9.024995 2.957963 2.148876 3.317817 3.493165 2.826705 4.764764 5.892634 5.166458 1.076420 3.227045 3.850522 7.099060 6.496807 7.340431 2.246556 3.940081 5.148271 4.003407 3.782988 2.626328 4.647676 0.000000 3.772801 8.680299 4.397323 2.144492 2.136944 3.504706 2.810001 4.593607 4.742524 5.858569 3.233578 1.080116 4.996186 6.053239 6.972060 7.039139 3.193803 4.391293 4.645377 3.039635 2.590548 3.766507 6.123936 4.208090 0.000000 6.041425 7.833310 2.010118 4.472098 5.635245 3.283790 4.328325 4.061654 5.286824 4.079684 4.271799 5.297030 1.092938 6.277332 5.282689 6.257242 5.047954 2.148388 3.205452 3.514831 5.292315 4.485568 3.446454 3.959004 5.884169 0.000000 4.728330 6.650598 2.092537 4.571673 5.845907 2.662197 4.109507 3.063711 4.011158 3.331539 4.889393 5.214655 1.098367 4.943375 4.398965 5.088756 5.656870 2.157185 2.644862 2.608481 4.816208 4.528457 3.161576 4.852577 5.483688 1.773919 0.000000 2.826642 2.863341 5.822069 6.575905 8.264238 4.709470 5.303887 3.419851 2.153487 3.864233 7.775891 6.984753 6.389442 1.081084 3.404213 2.155325 8.692847 7.075124 7.137209 4.800052 4.777937 5.652516 4.946844 7.984073 6.454518 7.237493 5.809761 0.000000 5.620231 2.867673 4.795626 6.809848 8.934469 4.688768 5.466137 3.417587 3.855378 2.156439 7.413169 7.872092 5.438052 3.400131 1.082072 2.149196 8.684265 6.807228 7.443565 5.457738 5.678042 5.131955 2.489343 7.026242 7.937888 5.666537 4.982394 4.295163 0.000000 7.395280 11.278874 4.973408 3.248127 2.148749 5.291310 4.631312 6.778322 7.661556 7.510400 2.206353 3.165290 5.315857 9.011373 8.879013 9.538443 1.078965 4.560958 5.371885 5.252640 5.302828 4.911286 7.128763 2.768629 4.181784 5.508410 6.338901 9.743903 9.536741 0.000000 5.690199 9.154285 2.723856 3.222586 3.436508 3.348045 3.864282 4.732584 5.684977 5.419304 2.949531 3.473145 2.199695 6.982917 6.763035 7.431979 3.085771 1.087360 2.103116 3.034768 4.719416 4.432085 5.086129 3.262379 4.148367 2.578534 3.100687 7.771964 7.429904 3.522339 0.000000 5.659977 9.650394 4.412915 4.815380 4.492274 4.526416 5.323540 5.618915 6.115674 6.535690 5.005318 4.482942 3.493374 7.336658 7.693851 8.032905 4.805087 2.110567 1.083999 3.672400 5.840200 6.179487 6.509801 5.567588 4.661942 4.123057 3.726774 7.888548 8.480215 5.236691 2.450715 0.000000 4.927376 8.175196 3.854848 5.164004 5.580097 3.932434 5.160708 4.606876 5.046296 5.372268 5.572178 5.171292 2.758847 6.085658 6.360950 6.661292 5.803392 2.112739 1.086617 3.147059 5.649663 5.949833 5.449384 5.939571 5.226109 3.497485 2.441129 6.656899 7.107219 6.408531 3.078806 1.849619 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8384,-1.9826,1.4593;-5.51,.0592,-.3428;1.0503,1.5328,-.5691;2.6071,-.8465,-1.0227;4.5786,-1.394,-.1464;.5614,.2578,-.1841;1.1637,-.7627,-1.1643;-.9576,.2082,-.1997;-1.6803,-.768,.4935;-1.6885,1.1377,-.9446;3.5463,-.0316,-1.6223;3.2878,-1.6382,-.1366;1.3524,2.415,.5256;-3.0701,-.8273,.4611;-3.0778,1.1054,-.9994;-3.7564,.1183,-.2923;4.7513,-.39,-1.0741;2.5279,1.9288,1.3247;2.5034,1.7286,2.6397;.9209,.006,.8187;.7355,-1.7498,-.986;.921,-.4625,-2.1854;-1.1417,1.9045,-1.4787;3.265,.7108,-2.3492;2.7828,-2.3718,.4744;1.5776,3.3718,.0478;.4689,2.5518,1.1637;-3.6017,-1.5906,1.0119;-3.628,1.8346,-1.5795;5.7283,.0096,-1.2977;3.4263,1.7171,.7499;3.3781,1.38,3.1768;1.6075,1.9128,3.2263; 0.6037555 0.1598264 0.1522890 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= 518 RedAO= T EigKep= 2.98D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.48D-07 NBFU= 515 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= 527 527 527 527 527 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28206132854 -1647.28206133 1 1.642020616605e+03 -7.157444112015e+03 2.228196980572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 820000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.38% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.37D-14 1.00D-09 XBig12= 2.50D+02 7.06D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.37D-14 1.00D-09 XBig12= 5.24D+01 8.14D-01. 99 vectors produced by pass 2 Test12= 3.37D-14 1.00D-09 XBig12= 4.66D-01 6.13D-02. 99 vectors produced by pass 3 Test12= 3.37D-14 1.00D-09 XBig12= 3.20D-03 5.06D-03. 99 vectors produced by pass 4 Test12= 3.37D-14 1.00D-09 XBig12= 9.43D-06 2.16D-04. 96 vectors produced by pass 5 Test12= 3.37D-14 1.00D-09 XBig12= 1.70D-08 1.14D-05. 41 vectors produced by pass 6 Test12= 3.37D-14 1.00D-09 XBig12= 2.62D-11 4.33D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.00D-09 XBig12= 3.73D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 7.43D-15 Solved reduced A of dimension 635 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.488 -3.586 173.562 10.473 -24.525 169.454 361.810 -3.793 280.028 15.943 -66.426 280.149 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54435.100S 2021-11-19T10:54:17.000 -101.57722 -101.57090 -19.14961 -14.37550 -14.29309 -10.26710 -10.26315 -10.25555 -10.23856 -10.23595 -10.22204 -10.21896 -10.21559 -10.20955 -10.20864 -10.19802 -10.18634 -10.18232 -10.18109 -9.49199 -9.48543 -7.25649 -7.25010 -7.24685 -7.24647 -7.24024 -7.23988 -1.06414 -1.02259 -0.93053 -0.89651 -0.89197 -0.85102 -0.81399 -0.79055 -0.77318 -0.75631 -0.73762 -0.70007 -0.66415 -0.64049 -0.61148 -0.60279 -0.58165 -0.57855 -0.55047 -0.53701 -0.53580 -0.50198 -0.50017 -0.48889 -0.47736 -0.46131 -0.45689 -0.45571 -0.44822 -0.43795 -0.43198 -0.42867 -0.41815 -0.40650 -0.40219 -0.39890 -0.39205 -0.37915 -0.37292 -0.34555 -0.34331 -0.33834 -0.33260 -0.29750 -0.28436 -0.28334 -0.28075 -0.27235 -0.26541 -0.23403 -0.05042 -0.04880 -0.02282 -0.01874 -0.00819 0.00174 0.00773 0.00883 0.01409 0.01742 0.02525 0.02797 0.03363 0.03531 0.03734 0.04305 0.04691 0.05086 0.05363 0.05603 0.06431 0.06842 0.07050 0.07320 0.07762 0.08117 0.08718 0.08893 0.09239 0.09441 0.09875 0.10155 0.10467 0.10892 0.11120 0.11397 0.12347 0.12486 0.12785 0.13065 0.13386 0.13650 0.14083 0.14520 0.14957 0.15164 0.15516 0.15714 0.16197 0.16706 0.16910 0.17581 0.17913 0.17937 0.18454 0.18613 0.18860 0.19110 0.19634 0.19656 0.19775 0.20269 0.20358 0.20903 0.21265 0.21359 0.21669 0.21977 0.22125 0.22620 0.23001 0.23292 0.23473 0.23716 0.23966 0.24320 0.24940 0.25172 0.25780 0.26028 0.26292 0.26364 0.27168 0.27308 0.27947 0.28053 0.28392 0.28992 0.29186 0.29519 0.30435 0.30585 0.31167 0.31292 0.32427 0.32901 0.32993 0.33269 0.34117 0.34517 0.35267 0.36565 0.37212 0.38686 0.39360 0.40006 0.40923 0.41120 0.42406 0.43074 0.44170 0.45079 0.45497 0.45970 0.46481 0.47051 0.47433 0.48627 0.48680 0.49719 0.50241 0.50757 0.51863 0.52895 0.53502 0.54501 0.55081 0.56243 0.56719 0.57159 0.58736 0.59056 0.60055 0.60228 0.60747 0.61767 0.62222 0.63232 0.63562 0.63867 0.64604 0.65278 0.66066 0.66324 0.66741 0.67084 0.68160 0.68453 0.68763 0.69142 0.69299 0.69650 0.70234 0.70356 0.71499 0.71953 0.72860 0.73324 0.74227 0.74639 0.74783 0.76270 0.77195 0.78881 0.79533 0.80339 0.81320 0.81834 0.83076 0.83451 0.83930 0.84531 0.84763 0.85288 0.85933 0.86610 0.87408 0.88082 0.88374 0.89048 0.89973 0.91224 0.91606 0.92291 0.92664 0.93470 0.94079 0.94826 0.95580 0.96092 0.96514 0.97058 0.98339 0.99745 1.00618 1.02003 1.03082 1.03770 1.04728 1.05297 1.05868 1.08033 1.08931 1.09993 1.11332 1.11957 1.15392 1.15921 1.17209 1.18119 1.19711 1.20890 1.21447 1.23337 1.24067 1.24494 1.24997 1.27158 1.29318 1.30343 1.31623 1.32509 1.33562 1.36776 1.37646 1.38668 1.40590 1.42186 1.44855 1.45731 1.46845 1.47901 1.49134 1.50245 1.50889 1.51897 1.53786 1.54523 1.55081 1.56659 1.56831 1.58081 1.59043 1.59552 1.60155 1.61562 1.62982 1.63845 1.64387 1.65667 1.66792 1.67270 1.68302 1.69477 1.70829 1.71716 1.72199 1.72811 1.73821 1.75362 1.75701 1.76463 1.77217 1.77951 1.79365 1.81348 1.82669 1.85534 1.85690 1.86915 1.87550 1.88675 1.89457 1.90281 1.90594 1.91438 1.92596 1.95333 1.95825 1.97282 1.97407 1.99795 2.00279 2.01454 2.03438 2.04204 2.05216 2.06357 2.07639 2.09451 2.11584 2.12520 2.13537 2.16765 2.17840 2.21243 2.22777 2.23265 2.24197 2.24867 2.25583 2.26571 2.27217 2.27526 2.27895 2.30721 2.31046 2.32397 2.34632 2.36859 2.39548 2.41715 2.42580 2.45130 2.48075 2.49147 2.49586 2.51502 2.51837 2.52668 2.54552 2.55091 2.55309 2.57216 2.58343 2.59432 2.60846 2.62325 2.62793 2.64607 2.65622 2.66480 2.68275 2.69704 2.70667 2.71310 2.72328 2.73516 2.74392 2.75017 2.75438 2.76450 2.77886 2.78558 2.78702 2.79801 2.81273 2.83259 2.84114 2.84790 2.86129 2.88008 2.89505 2.90615 2.91139 2.92534 2.95154 2.96245 2.96835 2.99772 3.01055 3.01836 3.06987 3.07825 3.09524 3.11890 3.12873 3.15422 3.16669 3.18147 3.20299 3.23877 3.24822 3.26721 3.32345 3.35282 3.39395 3.43010 3.47680 3.53387 3.55015 3.60001 3.61287 3.62351 3.65346 3.72793 3.76819 3.78769 3.81535 3.82215 3.83763 3.84669 3.93157 3.96309 3.98453 4.00972 4.03759 4.06689 4.11765 4.14159 4.21512 4.29391 4.35054 4.51523 4.77005 4.81467 5.00645 5.20429 5.27365 5.42099 5.68831 9.76394 9.81568 23.47265 23.75699 23.80879 23.81719 23.85710 23.87926 23.88706 23.92286 23.95301 24.02514 24.05376 24.13895 24.16674 24.26593 25.81813 25.89394 26.09551 26.32842 26.57550 26.72227 35.52005 35.68740 49.95104 215.75438 215.81751 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 Cl Cl O N N 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 0.389360 0.418475 -0.022900 0.200904 -0.158787 -0.243657 -0.976676 0.177185 -0.248668 -0.232592 -0.138151 -0.052527 -0.319848 -0.086448 -0.849773 0.426472 -0.157023 0.065677 -0.395764 0.218296 0.186108 0.194119 0.150109 0.133368 0.133372 0.163819 0.140236 0.165622 0.152301 0.125320 0.168673 0.146224 0.127174 -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 Cl Cl O N N C C C C C C C C C C C C C C 0.389360 0.418475 -0.022900 0.200904 -0.158787 -0.025360 -0.596449 0.177185 -0.248668 -0.082484 -0.004783 0.080845 -0.015794 0.079175 -0.697471 0.426472 -0.031704 0.234350 -0.122366 0.00000 -1.06166124e+00 8.90594110e-01 -2.54290397e-01 2.71487596e+02 -3.58597446e+00 1.73561794e+02 1.04727936e+01 -2.45251927e+01 1.69454284e+02 -1.2133 0.0022 0.0022 0.0022 2.2155 2.7961 13.3397 31.0453 38.1061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3343 31.0448 38.1061 48.9731 62.2910 85.0463 87.5573 105.5406 153.8463 164.4557 173.6181 188.9371 231.1475 279.9621 322.2345 340.3824 371.4167 381.8878 398.9575 435.5988 459.0741 461.5504 517.9712 540.3219 578.5802 636.8081 668.1120 673.7408 678.3230 706.9765 732.7372 737.5322 793.0408 814.3224 839.2071 855.9131 866.3643 884.1652 887.2725 919.4451 928.7040 968.5469 986.3757 988.1137 1022.7438 1040.1532 1048.4346 1055.6112 1074.0227 1092.7144 1100.4659 1118.5818 1135.0478 1165.4738 1173.3132 1208.3711 1230.2872 1258.0681 1284.5070 1291.4718 1298.7221 1306.5665 1321.5655 1334.4946 1374.6241 1384.0779 1393.5425 1404.1044 1411.6501 1428.1871 1457.8766 1479.2651 1495.6462 1497.0407 1523.5055 1534.9713 1594.6082 1624.7358 1701.5176 2996.1677 3039.2809 3068.6263 3071.1909 3120.4844 3121.0643 3145.3268 3191.6726 3206.6063 3211.4861 3214.1959 3229.9915 3234.8444 3273.4695 4.9690 10.4290 5.8954 5.0190 3.9828 2.6698 3.9086 4.8185 5.4463 4.9722 6.4890 8.3601 5.4288 5.5999 5.7757 5.8195 2.4088 2.5109 8.5508 3.0792 5.0863 3.1376 3.4951 3.7284 3.9103 3.3153 3.9782 3.7204 2.2154 4.6088 4.7183 1.2632 5.2967 1.4315 1.6272 2.1123 1.3879 1.4137 3.7141 6.2463 1.6485 1.3217 1.4124 1.6351 3.7481 1.3067 3.1917 3.5247 2.7694 1.4840 3.7353 3.1388 2.1346 1.5072 1.9468 1.7746 1.9920 1.7758 1.4071 1.4004 2.9329 1.9774 1.2566 1.4595 1.2428 5.3630 1.4020 1.9986 2.4795 1.4985 1.1885 1.2170 1.2307 1.9738 2.7780 3.7041 7.1448 6.3800 4.4625 1.0673 1.0833 1.0601 1.0965 1.1056 1.0611 1.0923 1.0882 1.0949 1.1146 1.0930 1.0956 1.0947 1.1032 0.0005 0.0059 0.0050 0.0071 0.0091 0.0114 0.0177 0.0316 0.0759 0.0792 0.1152 0.1758 0.1709 0.2586 0.3533 0.3973 0.1958 0.2157 0.8019 0.3442 0.6316 0.3938 0.5525 0.6413 0.7712 0.7921 1.0462 0.9950 0.6006 1.3572 1.4926 0.4048 1.9627 0.5593 0.6752 0.9117 0.6138 0.6511 1.7227 3.1112 0.8377 0.7305 0.8096 0.9406 2.3099 0.8330 2.0671 2.3141 1.8822 1.0440 2.6652 2.3139 1.6203 1.2062 1.5790 1.5267 1.7765 1.6560 1.3678 1.3761 2.9146 1.9889 1.2931 1.5314 1.3837 6.0531 1.6041 2.3215 2.9112 1.8009 1.4883 1.5691 1.6220 2.6063 3.7990 5.1420 10.7040 9.9228 7.6120 5.6448 5.8956 5.8816 6.0935 6.3430 6.0900 6.3669 6.5312 6.6332 6.7732 6.6528 6.7346 6.7493 6.9652 1.4797 0.8224 1.0655 0.7247 0.1117 0.4354 0.9229 0.9112 0.6406 2.7014 0.6187 0.3269 0.0754 2.1543 1.3475 2.0383 0.5613 4.3277 4.5375 2.0549 22.1302 1.7041 8.5276 11.2560 9.6151 13.8137 2.0376 20.3912 4.9876 1.3366 4.3650 37.3641 52.3656 37.2971 31.1279 1.0437 1.4624 14.0868 15.8896 10.7898 2.4750 49.7310 0.9931 6.3523 55.0412 4.3677 24.7124 73.9658 5.1673 18.9277 179.4336 23.5729 14.8878 7.3796 8.8538 9.5709 11.8504 37.2486 4.5652 3.3904 8.9047 32.0695 0.7988 1.2923 6.0552 1.0858 3.9812 23.4928 0.5946 5.3408 10.2745 37.5782 16.2142 66.2713 45.5448 32.0831 17.1865 49.5568 1.5258 39.8807 2.1267 18.3567 17.1077 3.5471 7.9736 1.8828 0.0199 1.3747 8.7671 0.6870 2.3421 4.3635 0.7547 -0.06 0.00 0.03 -0.03 -0.01 -0.06 -0.03 -0.01 0.04 -0.01 0.03 0.03 0.02 0.22 0.08 -0.03 -0.01 0.04 -0.02 -0.02 0.06 -0.03 -0.01 0.02 -0.04 -0.00 0.01 -0.02 -0.01 0.00 -0.05 -0.03 -0.10 0.02 0.18 0.14 0.11 -0.06 0.04 -0.04 -0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 -0.03 -0.03 0.08 -0.07 0.15 -0.13 -0.08 0.25 -0.18 -0.08 -0.05 -0.00 0.05 0.01 -0.03 0.09 -0.04 -0.05 0.05 -0.01 -0.01 0.01 -0.08 -0.15 -0.21 0.05 0.26 0.26 0.11 -0.05 0.05 0.17 -0.03 0.12 -0.05 -0.00 -0.02 -0.01 -0.01 -0.03 -0.04 0.08 -0.15 0.10 -0.16 -0.16 0.28 -0.24 -0.17 0.31 -0.16 0.00 -0.04 0.16 0.25 0.02 -0.10 -0.20 0.02 0.03 0.12 -0.04 0.02 -0.05 0.04 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.792,-1.2851,-2.0552;5.3458,-.839,.8266;-1.0158,1.3334,1.0935;-2.8371,-.7769,.3724;-4.7135,-.6346,-.8165;-.6014,.2692,.2518;-1.4251,-.9643,.658;.8898,.0018,.3739;1.6051,-.7008,-.6011;1.5967,.4343,1.4992;-3.7683,-.1511,1.1768;-3.4622,-1.0348,-.8184;-1.0814,2.6172,.4492;2.9657,-.9654,-.4789;2.9563,.185,1.653;3.6289,-.5154,.6571;-4.9157,-.0804,.4286;-2.1776,2.6703,-.5767;-1.993,3.02,-1.8469;-.8429,.5003,-.7906;-1.0715,-1.8439,.1187;-1.2967,-1.1425,1.7273;1.0568,.9874,2.2575;-3.52,.1838,2.1691;-2.95,-1.5208,-1.6358;-1.2785,3.319,1.2636;-.1103,2.8741,.005;3.4931,-1.5064,-1.2521;3.4884,.5294,2.53;-5.872,.3286,.7156;-3.1619,2.3736,-.2224;-2.8151,3.0481,-2.5528;-1.0122,3.297,-2.2237; Gaussian 16 19-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.792,-1.2851,-2.0552;5.3458,-.839,.8266;-1.0158,1.3334,1.0935;-2.8371,-.7769,.3724;-4.7135,-.6346,-.8165;-.6014,.2692,.2518;-1.4251,-.9643,.658;.8898,.0018,.3739;1.6051,-.7008,-.6011;1.5967,.4343,1.4992;-3.7683,-.1511,1.1768;-3.4622,-1.0348,-.8184;-1.0814,2.6172,.4492;2.9657,-.9654,-.4789;2.9562,.185,1.653;3.6289,-.5154,.6571;-4.9157,-.0804,.4286;-2.1776,2.6703,-.5767;-1.993,3.02,-1.8469;-.8429,.5003,-.7906;-1.0715,-1.8439,.1187;-1.2967,-1.1425,1.7273;1.0568,.9874,2.2575;-3.52,.1838,2.1691;-2.95,-1.5208,-1.6358;-1.2785,3.319,1.2636;-.1103,2.8741,.005;3.4931,-1.5064,-1.2521;3.4884,.5294,2.53;-5.872,.3286,.7156;-3.1619,2.3736,-.2224;-2.8151,3.0481,-2.5528;-1.0122,3.297,-2.2237; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF14/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazalil CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 0 2 2 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 14.2400000 14.2400000 5.6000000 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 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 537 A 518 A 518 830 537 77 77 1639.9828101301 33 33 33 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 -0.0383566210 0.000000 5.407449 0.000000 4.476502 6.727547 0.000000 4.395673 8.195693 2.879312 0.000000 5.680488 10.194582 4.603650 2.225842 0.000000 3.111187 6.076755 1.418710 2.471326 4.343650 0.000000 3.518516 6.774156 2.374106 1.452683 3.618799 1.537886 0.000000 2.750648 4.557097 2.433612 3.807422 5.763583 1.519912 2.524498 0.000000 1.765493 4.006266 3.725381 4.548219 6.322551 2.556681 3.291919 1.398464 0.000000 4.029603 4.016110 2.792503 4.732363 6.806097 2.532763 3.434402 1.397532 2.387404 0.000000 5.703351 9.146721 3.128426 1.380510 2.258296 3.325956 2.533954 4.729332 5.686499 5.406497 0.000000 4.437418 8.962403 3.904950 1.369403 1.313712 3.321164 2.516798 4.629941 5.082918 5.755177 2.203469 0.000000 5.000981 7.307288 1.437965 3.822099 5.036652 2.404682 3.603988 3.275968 4.396529 3.611097 3.925881 4.540073 0.000000 2.704023 2.717570 4.858884 5.867894 7.693654 3.844705 4.535580 2.443694 1.391452 2.783165 6.982177 6.437196 5.484083 0.000000 4.538290 2.727865 4.172413 6.010679 8.099054 3.824570 4.637625 2.437184 2.773316 1.390758 6.749809 6.985164 4.864944 2.422495 0.000000 3.999600 1.755308 5.018128 6.477523 8.472325 4.321457 5.073906 2.801800 2.390224 2.396018 7.424387 7.261565 5.660710 1.390243 1.391002 0.000000 6.340211 10.297118 4.201166 2.192871 1.377767 4.332053 3.607982 5.806343 6.630619 6.619809 1.371509 2.139745 4.688192 7.982603 7.970990 8.558658 0.000000 5.162299 8.419294 2.434453 3.635764 4.172573 2.989262 3.911558 4.175312 5.066848 4.853240 3.683108 3.928913 1.502248 6.299223 6.124064 6.736888 4.009261 0.000000 5.131629 8.711886 3.527874 4.478229 4.671076 3.729327 4.740396 4.727817 5.323774 5.546929 4.727633 4.433741 2.503063 6.507157 6.691926 7.097530 4.830416 1.330378 0.000000 2.731267 6.535127 2.067283 2.638338 4.033655 1.094592 2.140625 2.146305 2.733291 3.346459 3.585129 3.036188 2.464781 4.092693 4.528099 4.808723 4.290866 2.556536 2.964385 0.000000 2.917313 6.533965 3.323897 2.078456 3.949739 2.168854 1.090680 2.705291 2.998141 3.770330 3.355246 2.692199 4.473323 4.174653 4.763791 4.914119 4.240650 4.699381 5.326341 2.524715 0.000000 4.323208 6.710096 2.571100 2.083808 4.289869 2.157233 1.091654 2.814612 3.746531 3.303024 2.719378 3.343884 3.976867 4.802713 4.455932 5.079337 3.988925 4.541089 5.530498 3.040457 1.769244 0.000000 4.881932 4.876265 2.402123 4.672120 6.736157 2.699656 3.539395 2.132400 3.364769 1.082726 5.074063 5.828520 3.240107 3.865807 2.148723 3.381577 6.336817 4.617973 5.502625 3.624407 4.137658 3.218144 0.000000 6.212601 9.024995 2.957963 2.148876 3.317817 3.493165 2.826705 4.764764 5.892634 5.166458 1.076420 3.227045 3.850522 7.099060 6.496807 7.340431 2.246556 3.940081 5.148271 4.003407 3.782988 2.626328 4.647676 0.000000 3.772801 8.680299 4.397323 2.144492 2.136944 3.504706 2.810001 4.593607 4.742524 5.858569 3.233578 1.080116 4.996186 6.053239 6.972060 7.039139 3.193803 4.391293 4.645377 3.039635 2.590548 3.766507 6.123936 4.208090 0.000000 6.041425 7.833310 2.010118 4.472098 5.635245 3.283790 4.328325 4.061654 5.286824 4.079684 4.271799 5.297030 1.092938 6.277332 5.282689 6.257242 5.047954 2.148388 3.205452 3.514831 5.292315 4.485568 3.446454 3.959004 5.884169 0.000000 4.728330 6.650598 2.092537 4.571673 5.845907 2.662197 4.109507 3.063711 4.011158 3.331539 4.889393 5.214655 1.098367 4.943375 4.398965 5.088756 5.656870 2.157185 2.644862 2.608481 4.816208 4.528457 3.161576 4.852577 5.483688 1.773919 0.000000 2.826642 2.863341 5.822069 6.575905 8.264238 4.709470 5.303887 3.419851 2.153487 3.864233 7.775891 6.984753 6.389442 1.081084 3.404213 2.155325 8.692847 7.075124 7.137209 4.800052 4.777937 5.652516 4.946844 7.984073 6.454518 7.237493 5.809761 0.000000 5.620231 2.867673 4.795626 6.809848 8.934469 4.688768 5.466137 3.417587 3.855378 2.156439 7.413169 7.872092 5.438052 3.400131 1.082072 2.149196 8.684265 6.807228 7.443565 5.457738 5.678042 5.131955 2.489343 7.026242 7.937888 5.666537 4.982394 4.295163 0.000000 7.395280 11.278874 4.973408 3.248127 2.148749 5.291310 4.631312 6.778322 7.661556 7.510400 2.206353 3.165290 5.315857 9.011373 8.879013 9.538443 1.078965 4.560958 5.371885 5.252640 5.302828 4.911286 7.128763 2.768629 4.181784 5.508410 6.338901 9.743903 9.536741 0.000000 5.690199 9.154285 2.723856 3.222586 3.436508 3.348045 3.864282 4.732584 5.684977 5.419304 2.949531 3.473145 2.199695 6.982917 6.763035 7.431979 3.085771 1.087360 2.103116 3.034768 4.719416 4.432085 5.086129 3.262379 4.148367 2.578534 3.100687 7.771964 7.429904 3.522339 0.000000 5.659977 9.650394 4.412915 4.815380 4.492274 4.526416 5.323540 5.618915 6.115674 6.535690 5.005318 4.482942 3.493374 7.336658 7.693851 8.032905 4.805087 2.110567 1.083999 3.672400 5.840200 6.179487 6.509801 5.567588 4.661942 4.123057 3.726774 7.888548 8.480215 5.236691 2.450715 0.000000 4.927376 8.175196 3.854848 5.164004 5.580097 3.932434 5.160708 4.606876 5.046296 5.372268 5.572178 5.171292 2.758847 6.085658 6.360950 6.661292 5.803392 2.112739 1.086617 3.147059 5.649663 5.949833 5.449384 5.939571 5.226109 3.497485 2.441129 6.656899 7.107219 6.408531 3.078806 1.849619 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8384,-1.9826,1.4593;-5.51,.0592,-.3428;1.0503,1.5328,-.5691;2.6071,-.8465,-1.0227;4.5786,-1.394,-.1464;.5614,.2578,-.1841;1.1637,-.7627,-1.1643;-.9576,.2082,-.1997;-1.6803,-.768,.4935;-1.6885,1.1377,-.9446;3.5463,-.0316,-1.6223;3.2878,-1.6382,-.1366;1.3524,2.415,.5256;-3.0701,-.8273,.4611;-3.0778,1.1054,-.9994;-3.7564,.1183,-.2923;4.7513,-.39,-1.0741;2.5279,1.9288,1.3247;2.5034,1.7286,2.6397;.9209,.006,.8187;.7355,-1.7498,-.986;.921,-.4625,-2.1854;-1.1417,1.9045,-1.4787;3.265,.7108,-2.3492;2.7828,-2.3718,.4744;1.5776,3.3718,.0478;.4689,2.5518,1.1637;-3.6017,-1.5906,1.0119;-3.628,1.8346,-1.5795;5.7283,.0096,-1.2977;3.4263,1.7171,.7499;3.3781,1.38,3.1768;1.6075,1.9128,3.2263; 0.6037555 0.1598264 0.1522890 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= 518 RedAO= T EigKep= 2.98D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.48D-07 NBFU= 515 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= 527 527 527 527 527 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28206132877 -1647.28206133 1 1.642020615653e+03 -7.157444111800e+03 2.228196981309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. PT418.400S 2021-11-19T10:54:45.000 -101.57722 -101.57090 -19.14961 -14.37550 -14.29309 -10.26710 -10.26315 -10.25555 -10.23856 -10.23595 -10.22204 -10.21896 -10.21559 -10.20955 -10.20864 -10.19802 -10.18634 -10.18232 -10.18109 -9.49199 -9.48543 -7.25649 -7.25010 -7.24685 -7.24647 -7.24024 -7.23988 -1.06414 -1.02259 -0.93053 -0.89651 -0.89197 -0.85102 -0.81399 -0.79055 -0.77318 -0.75631 -0.73762 -0.70007 -0.66415 -0.64049 -0.61148 -0.60279 -0.58165 -0.57855 -0.55047 -0.53701 -0.53580 -0.50198 -0.50017 -0.48889 -0.47736 -0.46131 -0.45689 -0.45571 -0.44822 -0.43795 -0.43198 -0.42867 -0.41815 -0.40650 -0.40219 -0.39890 -0.39205 -0.37915 -0.37292 -0.34555 -0.34331 -0.33834 -0.33260 -0.29750 -0.28436 -0.28334 -0.28075 -0.27235 -0.26541 -0.23403 -0.05042 -0.04880 -0.02282 -0.01874 -0.00819 0.00174 0.00773 0.00883 0.01409 0.01742 0.02525 0.02797 0.03363 0.03531 0.03734 0.04305 0.04691 0.05086 0.05363 0.05603 0.06431 0.06842 0.07050 0.07320 0.07762 0.08117 0.08718 0.08893 0.09239 0.09441 0.09875 0.10155 0.10467 0.10892 0.11120 0.11397 0.12347 0.12486 0.12785 0.13065 0.13386 0.13650 0.14083 0.14520 0.14957 0.15164 0.15516 0.15714 0.16197 0.16706 0.16910 0.17581 0.17913 0.17937 0.18454 0.18613 0.18860 0.19110 0.19634 0.19656 0.19775 0.20269 0.20358 0.20903 0.21265 0.21359 0.21669 0.21977 0.22125 0.22620 0.23001 0.23292 0.23473 0.23716 0.23966 0.24320 0.24940 0.25172 0.25780 0.26028 0.26292 0.26364 0.27168 0.27308 0.27947 0.28053 0.28392 0.28992 0.29186 0.29519 0.30435 0.30585 0.31167 0.31292 0.32427 0.32901 0.32993 0.33269 0.34117 0.34517 0.35267 0.36565 0.37212 0.38686 0.39360 0.40006 0.40923 0.41120 0.42406 0.43074 0.44170 0.45079 0.45497 0.45970 0.46481 0.47051 0.47433 0.48627 0.48680 0.49719 0.50241 0.50757 0.51863 0.52895 0.53502 0.54501 0.55081 0.56243 0.56719 0.57159 0.58736 0.59056 0.60055 0.60228 0.60747 0.61767 0.62222 0.63232 0.63562 0.63867 0.64604 0.65278 0.66066 0.66324 0.66741 0.67084 0.68160 0.68453 0.68763 0.69142 0.69299 0.69650 0.70234 0.70356 0.71499 0.71953 0.72860 0.73324 0.74227 0.74639 0.74783 0.76270 0.77195 0.78881 0.79533 0.80339 0.81320 0.81834 0.83076 0.83451 0.83930 0.84531 0.84763 0.85288 0.85933 0.86610 0.87408 0.88082 0.88374 0.89048 0.89973 0.91224 0.91606 0.92291 0.92664 0.93470 0.94079 0.94826 0.95580 0.96092 0.96514 0.97058 0.98339 0.99745 1.00618 1.02003 1.03082 1.03770 1.04728 1.05297 1.05868 1.08033 1.08931 1.09993 1.11332 1.11957 1.15392 1.15921 1.17209 1.18119 1.19711 1.20890 1.21447 1.23337 1.24067 1.24494 1.24997 1.27158 1.29318 1.30343 1.31623 1.32509 1.33562 1.36776 1.37646 1.38668 1.40590 1.42186 1.44855 1.45731 1.46845 1.47901 1.49134 1.50245 1.50889 1.51897 1.53786 1.54523 1.55081 1.56659 1.56831 1.58081 1.59043 1.59552 1.60155 1.61562 1.62982 1.63845 1.64387 1.65667 1.66792 1.67270 1.68302 1.69477 1.70829 1.71716 1.72199 1.72811 1.73821 1.75362 1.75701 1.76463 1.77217 1.77951 1.79365 1.81348 1.82669 1.85534 1.85690 1.86915 1.87550 1.88675 1.89457 1.90281 1.90594 1.91438 1.92596 1.95333 1.95825 1.97282 1.97407 1.99795 2.00279 2.01454 2.03438 2.04204 2.05216 2.06357 2.07639 2.09451 2.11584 2.12520 2.13537 2.16765 2.17840 2.21243 2.22777 2.23265 2.24197 2.24867 2.25583 2.26571 2.27217 2.27526 2.27895 2.30721 2.31046 2.32397 2.34632 2.36859 2.39548 2.41715 2.42580 2.45130 2.48075 2.49147 2.49586 2.51502 2.51837 2.52668 2.54552 2.55091 2.55309 2.57216 2.58343 2.59432 2.60846 2.62325 2.62793 2.64607 2.65622 2.66480 2.68275 2.69704 2.70667 2.71310 2.72328 2.73516 2.74392 2.75017 2.75438 2.76450 2.77886 2.78558 2.78702 2.79801 2.81273 2.83259 2.84114 2.84790 2.86129 2.88008 2.89505 2.90615 2.91139 2.92534 2.95154 2.96245 2.96835 2.99772 3.01055 3.01836 3.06987 3.07825 3.09524 3.11890 3.12873 3.15422 3.16669 3.18147 3.20299 3.23877 3.24822 3.26721 3.32345 3.35282 3.39395 3.43010 3.47680 3.53387 3.55015 3.60001 3.61287 3.62351 3.65346 3.72793 3.76819 3.78769 3.81535 3.82215 3.83763 3.84669 3.93157 3.96309 3.98453 4.00972 4.03759 4.06689 4.11765 4.14159 4.21512 4.29391 4.35054 4.51523 4.77005 4.81467 5.00645 5.20429 5.27365 5.42099 5.68831 9.76394 9.81568 23.47265 23.75699 23.80879 23.81719 23.85710 23.87926 23.88706 23.92286 23.95301 24.02514 24.05376 24.13895 24.16674 24.26593 25.81813 25.89394 26.09551 26.32842 26.57550 26.72227 35.52005 35.68740 49.95104 215.75438 215.81751 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 Cl Cl O N N 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 0.389360 0.418475 -0.022900 0.200905 -0.158787 -0.243657 -0.976676 0.177185 -0.248668 -0.232593 -0.138151 -0.052527 -0.319848 -0.086447 -0.849773 0.426472 -0.157023 0.065677 -0.395764 0.218296 0.186108 0.194119 0.150109 0.133367 0.133372 0.163819 0.140236 0.165622 0.152302 0.125320 0.168673 0.146224 0.127174 -0.00000 -2.6985 2.2637 -0.6463 3.5810 -151.5285 -125.0382 -123.1209 9.3125 -1.2632 -1.8852 -18.2993 8.1910 10.1083 9.3125 -1.2632 -1.8852 -87.1667 3.9517 4.6009 -26.4413 56.1001 -9.5777 0.3511 5.9424 -2.4232 2.7737 -7841.0720 -1409.1548 -1038.0794 338.9365 -98.5352 17.4450 -58.2992 18.8205 -27.9411 -1532.9519 -1367.9707 -416.6393 -63.5094 1.2124 6.4925 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 PAULAPLA 2021-11-19T00:00:00.000 0 Wavefunction imazalil CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2820613 RMSD=3.914e-09 Dipole=1.096226,0.5494877,0.6937541 Quadrupole=-14.1078122,6.5691181,7.5386941,-3.0943659,-5.5318507,0.6560843 PG=C01 [X(C14H14Cl2N2O1)] 0 0.7920098132 -1.2850800565 -2.0552044359 0 5.3457566491 -0.8389727406 0.8266154246 0 -1.0158106502 1.3333783656 1.0935309628 0 -2.8371041265 -0.7769036564 0.3723931273 0 -4.7134697238 -0.6345769579 -0.8164592978 0 -0.6013740022 0.2692376673 0.2517554521 0 -1.4251409099 -0.964252527 0.6579607251 0 0.8898340764 0.0018090705 0.3738721723 0 1.605064981 -0.7007770908 -0.6010730696 0 1.5966877085 0.4343009374 1.4992188813 0 -3.7683396569 -0.1511108346 1.1767517605 0 -3.4622076444 -1.0348017487 -0.8184047463 0 -1.081426896 2.6172290285 0.4491969906 0 2.9656532619 -0.9653646257 -0.4788810125 0 2.9562501816 0.1850190879 1.6530225584 0 3.6288738603 -0.5154188202 0.6571048803 0 -4.9156685875 -0.0804196623 0.4286376455 0 -2.1775699989 2.6702794512 -0.5766708834 0 -1.9929973838 3.0200296135 -1.8469120492 0 -0.8428530803 0.5003352181 -0.7905557654 0 -1.0715404258 -1.8438541381 0.118655549 0 -1.2966874957 -1.1425117669 1.7272739808 0 1.0568064909 0.9873747688 2.257462416 0 -3.5200235425 0.1838080003 2.1691467555 0 -2.9499871912 -1.5207978643 -1.6357710679 0 -1.2785307723 3.3189867788 1.2635675089 0 -0.1102986008 2.874084863 0.0049627598 0 3.4930996731 -1.5064088856 -1.2520647928 0 3.4884320818 0.5293853924 2.5299914263 0 -5.8719761513 0.3285648813 0.7156441199 0 -3.1618709014 2.373618541 -0.2224164148 0 -2.8151434534 3.0480635979 -2.5528468602 0 -1.0121548346 3.2970199235 -2.2236896478 Gaussian 16 19-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.792,-1.2851,-2.0552;5.3458,-.839,.8266;-1.0158,1.3334,1.0935;-2.8371,-.7769,.3724;-4.7135,-.6346,-.8165;-.6014,.2692,.2518;-1.4251,-.9643,.658;.8898,.0018,.3739;1.6051,-.7008,-.6011;1.5967,.4343,1.4992;-3.7683,-.1511,1.1768;-3.4622,-1.0348,-.8184;-1.0814,2.6172,.4492;2.9657,-.9654,-.4789;2.9562,.185,1.653;3.6289,-.5154,.6571;-4.9157,-.0804,.4286;-2.1776,2.6703,-.5767;-1.993,3.02,-1.8469;-.8429,.5003,-.7906;-1.0715,-1.8439,.1187;-1.2967,-1.1425,1.7273;1.0568,.9874,2.2575;-3.52,.1838,2.1691;-2.95,-1.5208,-1.6358;-1.2785,3.319,1.2636;-.1103,2.8741,.005;3.4931,-1.5064,-1.2521;3.4884,.5294,2.53;-5.872,.3286,.7156;-3.1619,2.3736,-.2224;-2.8151,3.0481,-2.5528;-1.0122,3.297,-2.2237; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF14/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imazalil CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 0 2 2 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 14.2400000 14.2400000 5.6000000 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 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 537 A 518 A 518 830 537 77 77 1639.9828101301 33 33 33 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 -0.0383566210 0.000000 5.407449 0.000000 4.476502 6.727547 0.000000 4.395673 8.195693 2.879312 0.000000 5.680488 10.194582 4.603650 2.225842 0.000000 3.111187 6.076755 1.418710 2.471326 4.343650 0.000000 3.518516 6.774156 2.374106 1.452683 3.618799 1.537886 0.000000 2.750648 4.557097 2.433612 3.807422 5.763583 1.519912 2.524498 0.000000 1.765493 4.006266 3.725381 4.548219 6.322551 2.556681 3.291919 1.398464 0.000000 4.029603 4.016110 2.792503 4.732363 6.806097 2.532763 3.434402 1.397532 2.387404 0.000000 5.703351 9.146721 3.128426 1.380510 2.258296 3.325956 2.533954 4.729332 5.686499 5.406497 0.000000 4.437418 8.962403 3.904950 1.369403 1.313712 3.321164 2.516798 4.629941 5.082918 5.755177 2.203469 0.000000 5.000981 7.307288 1.437965 3.822099 5.036652 2.404682 3.603988 3.275968 4.396529 3.611097 3.925881 4.540073 0.000000 2.704023 2.717570 4.858884 5.867894 7.693654 3.844705 4.535580 2.443694 1.391452 2.783165 6.982177 6.437196 5.484083 0.000000 4.538290 2.727865 4.172413 6.010679 8.099054 3.824570 4.637625 2.437184 2.773316 1.390758 6.749809 6.985164 4.864944 2.422495 0.000000 3.999600 1.755308 5.018128 6.477523 8.472325 4.321457 5.073906 2.801800 2.390224 2.396018 7.424387 7.261565 5.660710 1.390243 1.391002 0.000000 6.340211 10.297118 4.201166 2.192871 1.377767 4.332053 3.607982 5.806343 6.630619 6.619809 1.371509 2.139745 4.688192 7.982603 7.970990 8.558658 0.000000 5.162299 8.419294 2.434453 3.635764 4.172573 2.989262 3.911558 4.175312 5.066848 4.853240 3.683108 3.928913 1.502248 6.299223 6.124064 6.736888 4.009261 0.000000 5.131629 8.711886 3.527874 4.478229 4.671076 3.729327 4.740396 4.727817 5.323774 5.546929 4.727633 4.433741 2.503063 6.507157 6.691926 7.097530 4.830416 1.330378 0.000000 2.731267 6.535127 2.067283 2.638338 4.033655 1.094592 2.140625 2.146305 2.733291 3.346459 3.585129 3.036188 2.464781 4.092693 4.528099 4.808723 4.290866 2.556536 2.964385 0.000000 2.917313 6.533965 3.323897 2.078456 3.949739 2.168854 1.090680 2.705291 2.998141 3.770330 3.355246 2.692199 4.473323 4.174653 4.763791 4.914119 4.240650 4.699381 5.326341 2.524715 0.000000 4.323208 6.710096 2.571100 2.083808 4.289869 2.157233 1.091654 2.814612 3.746531 3.303024 2.719378 3.343884 3.976867 4.802713 4.455932 5.079337 3.988925 4.541089 5.530498 3.040457 1.769244 0.000000 4.881932 4.876265 2.402123 4.672120 6.736157 2.699656 3.539395 2.132400 3.364769 1.082726 5.074063 5.828520 3.240107 3.865807 2.148723 3.381577 6.336817 4.617973 5.502625 3.624407 4.137658 3.218144 0.000000 6.212601 9.024995 2.957963 2.148876 3.317817 3.493165 2.826705 4.764764 5.892634 5.166458 1.076420 3.227045 3.850522 7.099060 6.496807 7.340431 2.246556 3.940081 5.148271 4.003407 3.782988 2.626328 4.647676 0.000000 3.772801 8.680299 4.397323 2.144492 2.136944 3.504706 2.810001 4.593607 4.742524 5.858569 3.233578 1.080116 4.996186 6.053239 6.972060 7.039139 3.193803 4.391293 4.645377 3.039635 2.590548 3.766507 6.123936 4.208090 0.000000 6.041425 7.833310 2.010118 4.472098 5.635245 3.283790 4.328325 4.061654 5.286824 4.079684 4.271799 5.297030 1.092938 6.277332 5.282689 6.257242 5.047954 2.148388 3.205452 3.514831 5.292315 4.485568 3.446454 3.959004 5.884169 0.000000 4.728330 6.650598 2.092537 4.571673 5.845907 2.662197 4.109507 3.063711 4.011158 3.331539 4.889393 5.214655 1.098367 4.943375 4.398965 5.088756 5.656870 2.157185 2.644862 2.608481 4.816208 4.528457 3.161576 4.852577 5.483688 1.773919 0.000000 2.826642 2.863341 5.822069 6.575905 8.264238 4.709470 5.303887 3.419851 2.153487 3.864233 7.775891 6.984753 6.389442 1.081084 3.404213 2.155325 8.692847 7.075124 7.137209 4.800052 4.777937 5.652516 4.946844 7.984073 6.454518 7.237493 5.809761 0.000000 5.620231 2.867673 4.795626 6.809848 8.934469 4.688768 5.466137 3.417587 3.855378 2.156439 7.413169 7.872092 5.438052 3.400131 1.082072 2.149196 8.684265 6.807228 7.443565 5.457738 5.678042 5.131955 2.489343 7.026242 7.937888 5.666537 4.982394 4.295163 0.000000 7.395280 11.278874 4.973408 3.248127 2.148749 5.291310 4.631312 6.778322 7.661556 7.510400 2.206353 3.165290 5.315857 9.011373 8.879013 9.538443 1.078965 4.560958 5.371885 5.252640 5.302828 4.911286 7.128763 2.768629 4.181784 5.508410 6.338901 9.743903 9.536741 0.000000 5.690199 9.154285 2.723856 3.222586 3.436508 3.348045 3.864282 4.732584 5.684977 5.419304 2.949531 3.473145 2.199695 6.982917 6.763035 7.431979 3.085771 1.087360 2.103116 3.034768 4.719416 4.432085 5.086129 3.262379 4.148367 2.578534 3.100687 7.771964 7.429904 3.522339 0.000000 5.659977 9.650394 4.412915 4.815380 4.492274 4.526416 5.323540 5.618915 6.115674 6.535690 5.005318 4.482942 3.493374 7.336658 7.693851 8.032905 4.805087 2.110567 1.083999 3.672400 5.840200 6.179487 6.509801 5.567588 4.661942 4.123057 3.726774 7.888548 8.480215 5.236691 2.450715 0.000000 4.927376 8.175196 3.854848 5.164004 5.580097 3.932434 5.160708 4.606876 5.046296 5.372268 5.572178 5.171292 2.758847 6.085658 6.360950 6.661292 5.803392 2.112739 1.086617 3.147059 5.649663 5.949833 5.449384 5.939571 5.226109 3.497485 2.441129 6.656899 7.107219 6.408531 3.078806 1.849619 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8384,-1.9826,1.4593;-5.51,.0592,-.3428;1.0503,1.5328,-.5691;2.6071,-.8465,-1.0227;4.5786,-1.394,-.1464;.5614,.2578,-.1841;1.1637,-.7627,-1.1643;-.9576,.2082,-.1997;-1.6803,-.768,.4935;-1.6885,1.1377,-.9446;3.5463,-.0316,-1.6223;3.2878,-1.6382,-.1366;1.3524,2.415,.5256;-3.0701,-.8273,.4611;-3.0778,1.1054,-.9994;-3.7564,.1183,-.2923;4.7513,-.39,-1.0741;2.5279,1.9288,1.3247;2.5034,1.7286,2.6397;.9209,.006,.8187;.7355,-1.7498,-.986;.921,-.4625,-2.1854;-1.1417,1.9045,-1.4787;3.265,.7108,-2.3492;2.7828,-2.3718,.4744;1.5776,3.3718,.0478;.4689,2.5518,1.1637;-3.6017,-1.5906,1.0119;-3.628,1.8346,-1.5795;5.7283,.0096,-1.2977;3.4263,1.7171,.7499;3.3781,1.38,3.1768;1.6075,1.9128,3.2263; 0.6037555 0.1598264 0.1522890 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= 518 RedAO= T EigKep= 2.98D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.48D-07 NBFU= 515 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= 527 527 527 527 527 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28206132877 -1647.28206133 1 1.642020615653e+03 -7.157444111800e+03 2.228196981309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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 4.5305 273.66 0.0008 0.000 77 78 0.69703 77 79 -0.11210 -1647.11556743 2 Singlet-A 4.5469 272.68 0.0018 0.000 77 78 0.11250 77 79 0.69673 3 Singlet-A 4.9625 249.84 0.0069 0.000 73 79 -0.32473 74 78 0.11263 74 79 -0.20535 76 78 0.57117 4 Singlet-A 5.1004 243.09 0.0019 0.000 77 80 0.61780 77 81 -0.34032 5 Singlet-A 5.3422 232.09 0.0018 0.000 77 80 0.33128 77 81 0.60657 77 82 -0.10506 6 Singlet-A 5.4405 227.89 0.1736 0.000 73 78 0.20202 74 78 0.14380 76 79 0.64465 7 Singlet-A 5.5808 222.16 0.0128 0.000 77 82 0.63775 77 83 -0.18882 77 85 -0.13064 77 87 -0.12050 8 Singlet-A 5.6029 221.28 0.0009 0.000 73 78 0.13337 74 78 -0.12488 75 78 0.54860 75 79 -0.37053 9 Singlet-A 5.6185 220.67 0.0038 0.000 74 78 -0.15696 75 78 0.34216 75 79 0.57433 10 Singlet-A 5.6916 217.84 0.0062 0.000 71 78 0.16174 72 78 0.18035 73 78 -0.33676 74 78 0.43739 75 78 0.27986 76 78 -0.18916 PT24106.200S 2021-11-19T11:19:53.000 -101.57722 -101.57090 -19.14961 -14.37550 -14.29309 -10.26710 -10.26315 -10.25555 -10.23856 -10.23595 -10.22204 -10.21896 -10.21559 -10.20955 -10.20864 -10.19802 -10.18634 -10.18232 -10.18109 -9.49199 -9.48543 -7.25649 -7.25010 -7.24685 -7.24647 -7.24024 -7.23988 -1.06414 -1.02259 -0.93053 -0.89651 -0.89197 -0.85102 -0.81399 -0.79055 -0.77318 -0.75631 -0.73762 -0.70007 -0.66415 -0.64049 -0.61148 -0.60279 -0.58165 -0.57855 -0.55047 -0.53701 -0.53580 -0.50198 -0.50017 -0.48889 -0.47736 -0.46131 -0.45689 -0.45571 -0.44822 -0.43795 -0.43198 -0.42867 -0.41815 -0.40650 -0.40219 -0.39890 -0.39205 -0.37915 -0.37292 -0.34555 -0.34331 -0.33834 -0.33260 -0.29750 -0.28436 -0.28334 -0.28075 -0.27235 -0.26541 -0.23403 -0.05042 -0.04880 -0.02282 -0.01874 -0.00819 0.00174 0.00773 0.00883 0.01409 0.01742 0.02525 0.02797 0.03363 0.03531 0.03734 0.04305 0.04691 0.05086 0.05363 0.05603 0.06431 0.06842 0.07050 0.07320 0.07762 0.08117 0.08718 0.08893 0.09239 0.09441 0.09875 0.10155 0.10467 0.10892 0.11120 0.11397 0.12347 0.12486 0.12785 0.13065 0.13386 0.13650 0.14083 0.14520 0.14957 0.15164 0.15516 0.15714 0.16197 0.16706 0.16910 0.17581 0.17913 0.17937 0.18454 0.18613 0.18860 0.19110 0.19634 0.19656 0.19775 0.20269 0.20358 0.20903 0.21265 0.21359 0.21669 0.21977 0.22125 0.22620 0.23001 0.23292 0.23473 0.23716 0.23966 0.24320 0.24940 0.25172 0.25780 0.26028 0.26292 0.26364 0.27168 0.27308 0.27947 0.28053 0.28392 0.28992 0.29186 0.29519 0.30435 0.30585 0.31167 0.31292 0.32427 0.32901 0.32993 0.33269 0.34117 0.34517 0.35267 0.36565 0.37212 0.38686 0.39360 0.40006 0.40923 0.41120 0.42406 0.43074 0.44170 0.45079 0.45497 0.45970 0.46481 0.47051 0.47433 0.48627 0.48680 0.49719 0.50241 0.50757 0.51863 0.52895 0.53502 0.54501 0.55081 0.56243 0.56719 0.57159 0.58736 0.59056 0.60055 0.60228 0.60747 0.61767 0.62222 0.63232 0.63562 0.63867 0.64604 0.65278 0.66066 0.66324 0.66741 0.67084 0.68160 0.68453 0.68763 0.69142 0.69299 0.69650 0.70234 0.70356 0.71499 0.71953 0.72860 0.73324 0.74227 0.74639 0.74783 0.76270 0.77195 0.78881 0.79533 0.80339 0.81320 0.81834 0.83076 0.83451 0.83930 0.84531 0.84763 0.85288 0.85933 0.86610 0.87408 0.88082 0.88374 0.89048 0.89973 0.91224 0.91606 0.92291 0.92664 0.93470 0.94079 0.94826 0.95580 0.96092 0.96514 0.97058 0.98339 0.99745 1.00618 1.02003 1.03082 1.03770 1.04728 1.05297 1.05868 1.08033 1.08931 1.09993 1.11332 1.11957 1.15392 1.15921 1.17209 1.18119 1.19711 1.20890 1.21447 1.23337 1.24067 1.24494 1.24997 1.27158 1.29318 1.30343 1.31623 1.32509 1.33562 1.36776 1.37646 1.38668 1.40590 1.42186 1.44855 1.45731 1.46845 1.47901 1.49134 1.50245 1.50889 1.51897 1.53786 1.54523 1.55081 1.56659 1.56831 1.58081 1.59043 1.59552 1.60155 1.61562 1.62982 1.63845 1.64387 1.65667 1.66792 1.67270 1.68302 1.69477 1.70829 1.71716 1.72199 1.72811 1.73821 1.75362 1.75701 1.76463 1.77217 1.77951 1.79365 1.81348 1.82669 1.85534 1.85690 1.86915 1.87550 1.88675 1.89457 1.90281 1.90594 1.91438 1.92596 1.95333 1.95825 1.97282 1.97407 1.99795 2.00279 2.01454 2.03438 2.04204 2.05216 2.06357 2.07639 2.09451 2.11584 2.12520 2.13537 2.16765 2.17840 2.21243 2.22777 2.23265 2.24197 2.24867 2.25583 2.26571 2.27217 2.27526 2.27895 2.30721 2.31046 2.32397 2.34632 2.36859 2.39548 2.41715 2.42580 2.45130 2.48075 2.49147 2.49586 2.51502 2.51837 2.52668 2.54552 2.55091 2.55309 2.57216 2.58343 2.59432 2.60846 2.62325 2.62793 2.64607 2.65622 2.66480 2.68275 2.69704 2.70667 2.71310 2.72328 2.73516 2.74392 2.75017 2.75438 2.76450 2.77886 2.78558 2.78702 2.79801 2.81273 2.83259 2.84114 2.84790 2.86129 2.88008 2.89505 2.90615 2.91139 2.92534 2.95154 2.96245 2.96835 2.99772 3.01055 3.01836 3.06987 3.07825 3.09524 3.11890 3.12873 3.15422 3.16669 3.18147 3.20299 3.23877 3.24822 3.26721 3.32345 3.35282 3.39395 3.43010 3.47680 3.53387 3.55015 3.60001 3.61287 3.62351 3.65346 3.72793 3.76819 3.78769 3.81535 3.82215 3.83763 3.84669 3.93157 3.96309 3.98453 4.00972 4.03759 4.06689 4.11765 4.14159 4.21512 4.29391 4.35054 4.51523 4.77005 4.81467 5.00645 5.20429 5.27365 5.42099 5.68831 9.76394 9.81568 23.47265 23.75699 23.80879 23.81719 23.85710 23.87926 23.88706 23.92286 23.95301 24.02514 24.05376 24.13895 24.16674 24.26593 25.81813 25.89394 26.09551 26.32842 26.57550 26.72227 35.52005 35.68740 49.95104 215.75438 215.81751 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 Cl Cl O N N 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 0.389360 0.418475 -0.022900 0.200905 -0.158787 -0.243657 -0.976676 0.177185 -0.248668 -0.232593 -0.138151 -0.052527 -0.319848 -0.086447 -0.849773 0.426472 -0.157023 0.065677 -0.395764 0.218296 0.186108 0.194119 0.150109 0.133367 0.133372 0.163819 0.140236 0.165622 0.152302 0.125320 0.168673 0.146224 0.127174 0.00000 -2.6985 2.2637 -0.6463 3.5810 -151.5285 -125.0382 -123.1209 9.3125 -1.2632 -1.8852 -18.2993 8.1910 10.1083 9.3125 -1.2632 -1.8852 -87.1667 3.9517 4.6009 -26.4413 56.1001 -9.5777 0.3511 5.9424 -2.4232 2.7737 -7841.0720 -1409.1548 -1038.0794 338.9365 -98.5352 17.4450 -58.2992 18.8205 -27.9411 -1532.9519 -1367.9707 -416.6393 -63.5094 1.2124 6.4925 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 PAULAPLA 2021-11-19T00:00:00.000 0 Electronic spectrum imazalil CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2820613 RMSD=3.830e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.7920098132 -1.2850800565 -2.0552044359 0 5.3457566491 -0.8389727406 0.8266154246 0 -1.0158106502 1.3333783656 1.0935309628 0 -2.8371041265 -0.7769036564 0.3723931273 0 -4.7134697238 -0.6345769579 -0.8164592978 0 -0.6013740022 0.2692376673 0.2517554521 0 -1.4251409099 -0.964252527 0.6579607251 0 0.8898340764 0.0018090705 0.3738721723 0 1.605064981 -0.7007770908 -0.6010730696 0 1.5966877085 0.4343009374 1.4992188813 0 -3.7683396569 -0.1511108346 1.1767517605 0 -3.4622076444 -1.0348017487 -0.8184047463 0 -1.081426896 2.6172290285 0.4491969906 0 2.9656532619 -0.9653646257 -0.4788810125 0 2.9562501816 0.1850190879 1.6530225584 0 3.6288738603 -0.5154188202 0.6571048803 0 -4.9156685875 -0.0804196623 0.4286376455 0 -2.1775699989 2.6702794512 -0.5766708834 0 -1.9929973838 3.0200296135 -1.8469120492 0 -0.8428530803 0.5003352181 -0.7905557654 0 -1.0715404258 -1.8438541381 0.118655549 0 -1.2966874957 -1.1425117669 1.7272739808 0 1.0568064909 0.9873747688 2.257462416 0 -3.5200235425 0.1838080003 2.1691467555 0 -2.9499871912 -1.5207978643 -1.6357710679 0 -1.2785307723 3.3189867788 1.2635675089 0 -0.1102986008 2.874084863 0.0049627598 0 3.4930996731 -1.5064088856 -1.2520647928 0 3.4884320818 0.5293853924 2.5299914263 0 -5.8719761513 0.3285648813 0.7156441199 0 -3.1618709014 2.373618541 -0.2224164148 0 -2.8151434534 3.0480635979 -2.5528468602 0 -1.0121548346 3.2970199235 -2.2236896478 Gaussian 16 19-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.792,-1.2851,-2.0552;5.3458,-.839,.8266;-1.0158,1.3334,1.0935;-2.8371,-.7769,.3724;-4.7135,-.6346,-.8165;-.6014,.2692,.2518;-1.4251,-.9643,.658;.8898,.0018,.3739;1.6051,-.7008,-.6011;1.5967,.4343,1.4992;-3.7683,-.1511,1.1768;-3.4622,-1.0348,-.8184;-1.0814,2.6172,.4492;2.9657,-.9654,-.4789;2.9562,.185,1.653;3.6289,-.5154,.6571;-4.9157,-.0804,.4286;-2.1776,2.6703,-.5767;-1.993,3.02,-1.8469;-.8429,.5003,-.7906;-1.0715,-1.8439,.1187;-1.2967,-1.1425,1.7273;1.0568,.9874,2.2575;-3.52,.1838,2.1691;-2.95,-1.5208,-1.6358;-1.2785,3.319,1.2636;-.1103,2.8741,.005;3.4931,-1.5064,-1.2521;3.4884,.5294,2.53;-5.872,.3286,.7156;-3.1619,2.3736,-.2224;-2.8151,3.0481,-2.5528;-1.0122,3.297,-2.2237; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF14/opt-b3lyp #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazalil CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 0 2 2 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 14.2400000 14.2400000 5.6000000 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 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 997 A 883 A 883 1290 997 77 77 1639.9828101301 33 33 33 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 -0.0383566210 0.000000 5.407449 0.000000 4.476502 6.727547 0.000000 4.395673 8.195693 2.879312 0.000000 5.680488 10.194582 4.603650 2.225842 0.000000 3.111187 6.076755 1.418710 2.471326 4.343650 0.000000 3.518516 6.774156 2.374106 1.452683 3.618799 1.537886 0.000000 2.750648 4.557097 2.433612 3.807422 5.763583 1.519912 2.524498 0.000000 1.765493 4.006266 3.725381 4.548219 6.322551 2.556681 3.291919 1.398464 0.000000 4.029603 4.016110 2.792503 4.732363 6.806097 2.532763 3.434402 1.397532 2.387404 0.000000 5.703351 9.146721 3.128426 1.380510 2.258296 3.325956 2.533954 4.729332 5.686499 5.406497 0.000000 4.437418 8.962403 3.904950 1.369403 1.313712 3.321164 2.516798 4.629941 5.082918 5.755177 2.203469 0.000000 5.000981 7.307288 1.437965 3.822099 5.036652 2.404682 3.603988 3.275968 4.396529 3.611097 3.925881 4.540073 0.000000 2.704023 2.717570 4.858884 5.867894 7.693654 3.844705 4.535580 2.443694 1.391452 2.783165 6.982177 6.437196 5.484083 0.000000 4.538290 2.727865 4.172413 6.010679 8.099054 3.824570 4.637625 2.437184 2.773316 1.390758 6.749809 6.985164 4.864944 2.422495 0.000000 3.999600 1.755308 5.018128 6.477523 8.472325 4.321457 5.073906 2.801800 2.390224 2.396018 7.424387 7.261565 5.660710 1.390243 1.391002 0.000000 6.340211 10.297118 4.201166 2.192871 1.377767 4.332053 3.607982 5.806343 6.630619 6.619809 1.371509 2.139745 4.688192 7.982603 7.970990 8.558658 0.000000 5.162299 8.419294 2.434453 3.635764 4.172573 2.989262 3.911558 4.175312 5.066848 4.853240 3.683108 3.928913 1.502248 6.299223 6.124064 6.736888 4.009261 0.000000 5.131629 8.711886 3.527874 4.478229 4.671076 3.729327 4.740396 4.727817 5.323774 5.546929 4.727633 4.433741 2.503063 6.507157 6.691926 7.097530 4.830416 1.330378 0.000000 2.731267 6.535127 2.067283 2.638338 4.033655 1.094592 2.140625 2.146305 2.733291 3.346459 3.585129 3.036188 2.464781 4.092693 4.528099 4.808723 4.290866 2.556536 2.964385 0.000000 2.917313 6.533965 3.323897 2.078456 3.949739 2.168854 1.090680 2.705291 2.998141 3.770330 3.355246 2.692199 4.473323 4.174653 4.763791 4.914119 4.240650 4.699381 5.326341 2.524715 0.000000 4.323208 6.710096 2.571100 2.083808 4.289869 2.157233 1.091654 2.814612 3.746531 3.303024 2.719378 3.343884 3.976867 4.802713 4.455932 5.079337 3.988925 4.541089 5.530498 3.040457 1.769244 0.000000 4.881932 4.876265 2.402123 4.672120 6.736157 2.699656 3.539395 2.132400 3.364769 1.082726 5.074063 5.828520 3.240107 3.865807 2.148723 3.381577 6.336817 4.617973 5.502625 3.624407 4.137658 3.218144 0.000000 6.212601 9.024995 2.957963 2.148876 3.317817 3.493165 2.826705 4.764764 5.892634 5.166458 1.076420 3.227045 3.850522 7.099060 6.496807 7.340431 2.246556 3.940081 5.148271 4.003407 3.782988 2.626328 4.647676 0.000000 3.772801 8.680299 4.397323 2.144492 2.136944 3.504706 2.810001 4.593607 4.742524 5.858569 3.233578 1.080116 4.996186 6.053239 6.972060 7.039139 3.193803 4.391293 4.645377 3.039635 2.590548 3.766507 6.123936 4.208090 0.000000 6.041425 7.833310 2.010118 4.472098 5.635245 3.283790 4.328325 4.061654 5.286824 4.079684 4.271799 5.297030 1.092938 6.277332 5.282689 6.257242 5.047954 2.148388 3.205452 3.514831 5.292315 4.485568 3.446454 3.959004 5.884169 0.000000 4.728330 6.650598 2.092537 4.571673 5.845907 2.662197 4.109507 3.063711 4.011158 3.331539 4.889393 5.214655 1.098367 4.943375 4.398965 5.088756 5.656870 2.157185 2.644862 2.608481 4.816208 4.528457 3.161576 4.852577 5.483688 1.773919 0.000000 2.826642 2.863341 5.822069 6.575905 8.264238 4.709470 5.303887 3.419851 2.153487 3.864233 7.775891 6.984753 6.389442 1.081084 3.404213 2.155325 8.692847 7.075124 7.137209 4.800052 4.777937 5.652516 4.946844 7.984073 6.454518 7.237493 5.809761 0.000000 5.620231 2.867673 4.795626 6.809848 8.934469 4.688768 5.466137 3.417587 3.855378 2.156439 7.413169 7.872092 5.438052 3.400131 1.082072 2.149196 8.684265 6.807228 7.443565 5.457738 5.678042 5.131955 2.489343 7.026242 7.937888 5.666537 4.982394 4.295163 0.000000 7.395280 11.278874 4.973408 3.248127 2.148749 5.291310 4.631312 6.778322 7.661556 7.510400 2.206353 3.165290 5.315857 9.011373 8.879013 9.538443 1.078965 4.560958 5.371885 5.252640 5.302828 4.911286 7.128763 2.768629 4.181784 5.508410 6.338901 9.743903 9.536741 0.000000 5.690199 9.154285 2.723856 3.222586 3.436508 3.348045 3.864282 4.732584 5.684977 5.419304 2.949531 3.473145 2.199695 6.982917 6.763035 7.431979 3.085771 1.087360 2.103116 3.034768 4.719416 4.432085 5.086129 3.262379 4.148367 2.578534 3.100687 7.771964 7.429904 3.522339 0.000000 5.659977 9.650394 4.412915 4.815380 4.492274 4.526416 5.323540 5.618915 6.115674 6.535690 5.005318 4.482942 3.493374 7.336658 7.693851 8.032905 4.805087 2.110567 1.083999 3.672400 5.840200 6.179487 6.509801 5.567588 4.661942 4.123057 3.726774 7.888548 8.480215 5.236691 2.450715 0.000000 4.927376 8.175196 3.854848 5.164004 5.580097 3.932434 5.160708 4.606876 5.046296 5.372268 5.572178 5.171292 2.758847 6.085658 6.360950 6.661292 5.803392 2.112739 1.086617 3.147059 5.649663 5.949833 5.449384 5.939571 5.226109 3.497485 2.441129 6.656899 7.107219 6.408531 3.078806 1.849619 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8384,-1.9826,1.4593;-5.51,.0592,-.3428;1.0503,1.5328,-.5691;2.6071,-.8465,-1.0227;4.5786,-1.394,-.1464;.5614,.2578,-.1841;1.1637,-.7627,-1.1643;-.9576,.2082,-.1997;-1.6803,-.768,.4935;-1.6885,1.1377,-.9446;3.5463,-.0316,-1.6223;3.2878,-1.6382,-.1366;1.3524,2.415,.5256;-3.0701,-.8273,.4611;-3.0778,1.1054,-.9994;-3.7564,.1183,-.2923;4.7513,-.39,-1.0741;2.5279,1.9288,1.3247;2.5034,1.7286,2.6397;.9209,.006,.8187;.7355,-1.7498,-.986;.921,-.4625,-2.1854;-1.1417,1.9045,-1.4787;3.265,.7108,-2.3492;2.7828,-2.3718,.4744;1.5776,3.3718,.0478;.4689,2.5518,1.1637;-3.6017,-1.5906,1.0119;-3.628,1.8346,-1.5795;5.7283,.0096,-1.2977;3.4263,1.7171,.7499;3.3781,1.38,3.1768;1.6075,1.9128,3.2263; 0.6037555 0.1598264 0.1522890 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= 883 RedAO= T EigKep= 1.08D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 5.74D-07 NBFU= 880 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= 978 978 978 978 978 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28608835920 -1647.34332575057 -0.057237391372 -1647.34311001697 0.000215733603 -1647.34372138854 -0.000611371576 -1647.34374312904 -0.000021740503 -1647.34374874088 -0.000005611838 -1647.34374958625 -0.000000845369 -1647.34374961251 -0.000000026259 -1647.34374962188 -0.000000009369 -1647.34374962278 -0.000000000895 -1647.34374962283 -0.000000000058 -1647.34374962284 -0.000000000003 -1647.34374962 12 1.641752323133e+03 -7.157571049326e+03 2.228530523061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772860562 LenY= 3771865556 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. PT23654.500S 2021-11-19T11:44:33.000 -101.57476 -101.56868 -19.14941 -14.37440 -14.29258 -10.26468 -10.26078 -10.25295 -10.23643 -10.23357 -10.22034 -10.21683 -10.21323 -10.20747 -10.20669 -10.19633 -10.18487 -10.18109 -10.17957 -9.48964 -9.48337 -7.25343 -7.24729 -7.24491 -7.24448 -7.23858 -7.23820 -1.06114 -1.01953 -0.92708 -0.89347 -0.88888 -0.84822 -0.81175 -0.78857 -0.77078 -0.75406 -0.73547 -0.69807 -0.66201 -0.63818 -0.60930 -0.60102 -0.58028 -0.57728 -0.54867 -0.53476 -0.53374 -0.49979 -0.49871 -0.48683 -0.47548 -0.45909 -0.45526 -0.45438 -0.44678 -0.43663 -0.43043 -0.42754 -0.41653 -0.40506 -0.40032 -0.39709 -0.39033 -0.37833 -0.37188 -0.34472 -0.34249 -0.33748 -0.33152 -0.29703 -0.28401 -0.28263 -0.28026 -0.27250 -0.26449 -0.23372 -0.05095 -0.04939 -0.02360 -0.01971 -0.00921 0.00111 0.00670 0.00725 0.01245 0.01614 0.02380 0.02669 0.03159 0.03413 0.03523 0.04123 0.04540 0.04891 0.05206 0.05435 0.06289 0.06636 0.06901 0.07125 0.07629 0.07923 0.08459 0.08720 0.08974 0.09175 0.09604 0.09903 0.10190 0.10666 0.10935 0.11125 0.12038 0.12228 0.12388 0.12762 0.13100 0.13276 0.13648 0.14134 0.14537 0.14743 0.15069 0.15321 0.15776 0.16282 0.16334 0.16978 0.17189 0.17367 0.17815 0.17871 0.18288 0.18575 0.18750 0.18973 0.19029 0.19465 0.19677 0.20219 0.20487 0.20562 0.20848 0.21027 0.21306 0.21449 0.21944 0.22163 0.22531 0.22835 0.23056 0.23279 0.23661 0.24229 0.24607 0.24843 0.25044 0.25254 0.25979 0.26076 0.26541 0.26612 0.26930 0.27432 0.27990 0.28069 0.28501 0.28839 0.29047 0.29448 0.29699 0.30167 0.30733 0.31044 0.31269 0.31651 0.32149 0.32680 0.32882 0.34027 0.34331 0.34739 0.35094 0.35229 0.35523 0.36441 0.36820 0.36946 0.38164 0.38430 0.39182 0.39486 0.39886 0.40136 0.40686 0.40885 0.41149 0.41834 0.42339 0.42699 0.43135 0.43372 0.43778 0.44171 0.44562 0.44759 0.44968 0.45464 0.46011 0.46728 0.47017 0.47260 0.47670 0.47927 0.48713 0.49338 0.49898 0.50366 0.50643 0.51452 0.52733 0.52917 0.53040 0.53232 0.54030 0.54166 0.54232 0.54567 0.55411 0.55521 0.55896 0.56103 0.56219 0.56430 0.56848 0.57598 0.58472 0.58579 0.58890 0.59393 0.59407 0.60014 0.60284 0.60543 0.61013 0.61446 0.62251 0.62457 0.63051 0.63212 0.63869 0.64005 0.64441 0.64979 0.65416 0.66116 0.66316 0.66879 0.67177 0.67569 0.68263 0.68446 0.69706 0.70079 0.70642 0.70920 0.71229 0.71832 0.72654 0.72787 0.73064 0.73873 0.74753 0.75355 0.75971 0.76495 0.76722 0.77334 0.77765 0.77900 0.78332 0.78998 0.79388 0.80574 0.80662 0.81548 0.82334 0.82957 0.83744 0.84810 0.85110 0.85539 0.86181 0.88265 0.88529 0.89049 0.89954 0.90382 0.90930 0.92042 0.92862 0.93447 0.93897 0.95106 0.95980 0.96860 0.97275 0.97924 0.98511 0.99175 1.00025 1.00592 1.01163 1.01266 1.02220 1.02710 1.03131 1.04592 1.04987 1.05587 1.06412 1.06647 1.07476 1.07821 1.08498 1.08849 1.10111 1.10720 1.10969 1.11388 1.11821 1.12255 1.13294 1.13592 1.14145 1.14699 1.14936 1.15597 1.16166 1.16519 1.16652 1.17021 1.17255 1.17753 1.18273 1.18735 1.19878 1.20412 1.21019 1.21534 1.22051 1.22534 1.23030 1.23537 1.23700 1.24063 1.24931 1.25540 1.25765 1.26133 1.26422 1.26751 1.27624 1.28217 1.28547 1.29142 1.29405 1.29923 1.30837 1.31405 1.32188 1.32589 1.33104 1.33604 1.34585 1.34922 1.35573 1.36005 1.36737 1.37117 1.38091 1.38388 1.38874 1.38968 1.39999 1.40640 1.40762 1.41250 1.41791 1.42201 1.43178 1.43844 1.44540 1.45460 1.46439 1.47392 1.48002 1.48921 1.49254 1.50452 1.50826 1.51912 1.53027 1.54047 1.54867 1.55354 1.55393 1.56241 1.56435 1.57994 1.58479 1.59298 1.60689 1.61538 1.61923 1.62448 1.63136 1.64008 1.64587 1.65467 1.66698 1.66910 1.67854 1.68104 1.69754 1.70834 1.72143 1.72877 1.73528 1.74824 1.75931 1.78443 1.79419 1.80071 1.81766 1.82797 1.83821 1.84375 1.86581 1.87102 1.87606 1.88285 1.89208 1.91131 1.91605 1.92906 1.93608 1.94455 1.95330 1.95788 1.96162 1.97113 1.98444 1.99376 2.00031 2.01073 2.02685 2.03424 2.04555 2.05594 2.06435 2.07725 2.07758 2.09048 2.09794 2.10226 2.11819 2.12299 2.13557 2.14293 2.15121 2.15577 2.16456 2.17950 2.18394 2.19457 2.19704 2.20807 2.21287 2.21951 2.23020 2.23815 2.24497 2.26166 2.27179 2.29085 2.29514 2.31728 2.32334 2.33462 2.34569 2.36706 2.38838 2.39105 2.40125 2.41381 2.42565 2.42992 2.43554 2.44622 2.45242 2.47561 2.49420 2.51380 2.51883 2.53680 2.54206 2.56260 2.56761 2.58650 2.59854 2.60951 2.62678 2.64287 2.64680 2.66233 2.67474 2.71743 2.72200 2.73751 2.75446 2.76100 2.77543 2.78323 2.78590 2.79326 2.79979 2.80558 2.81584 2.82408 2.82744 2.83889 2.84236 2.85340 2.85614 2.86240 2.86586 2.87683 2.89429 2.90463 2.90647 2.91200 2.92129 2.92350 2.93217 2.93686 2.95522 2.96285 2.97354 2.98496 3.00444 3.01220 3.01526 3.01628 3.03341 3.04312 3.05416 3.06237 3.07516 3.08146 3.08629 3.10191 3.11151 3.12358 3.12695 3.13941 3.14252 3.15392 3.15891 3.16667 3.17587 3.18766 3.19516 3.20799 3.21292 3.21953 3.23040 3.23768 3.24889 3.25273 3.26274 3.27840 3.28878 3.29361 3.30133 3.30824 3.31508 3.32504 3.33145 3.34478 3.34968 3.36362 3.37177 3.38747 3.39317 3.40303 3.40609 3.41770 3.42369 3.43774 3.45387 3.47480 3.47896 3.49909 3.50912 3.51776 3.52260 3.52673 3.53241 3.54956 3.56613 3.58201 3.58973 3.60426 3.61479 3.62068 3.62558 3.63367 3.64371 3.65768 3.66673 3.67576 3.68879 3.70035 3.71161 3.74275 3.74759 3.75492 3.77080 3.78581 3.79306 3.80877 3.82197 3.82790 3.84677 3.86802 3.89449 3.90434 3.96392 3.97099 3.98006 3.98398 3.99370 4.01880 4.02683 4.04444 4.05051 4.06324 4.08854 4.09902 4.12091 4.13152 4.13488 4.14541 4.15423 4.18135 4.19604 4.20342 4.20520 4.21424 4.23403 4.24101 4.24587 4.25904 4.26714 4.27790 4.28179 4.28968 4.29883 4.31409 4.32482 4.34437 4.35515 4.36230 4.37120 4.38146 4.39220 4.40443 4.41304 4.41750 4.42817 4.43123 4.43659 4.45070 4.46387 4.47066 4.49404 4.51432 4.52865 4.54447 4.56156 4.57528 4.58256 4.59492 4.60126 4.62574 4.64560 4.66047 4.67137 4.68701 4.71279 4.72241 4.74825 4.76278 4.77721 4.78258 4.82569 4.83519 4.85189 4.88236 4.89466 4.90025 4.91951 4.94675 4.95486 4.98133 5.03321 5.08111 5.11795 5.14400 5.14609 5.18086 5.19487 5.20883 5.23598 5.25387 5.26077 5.26644 5.27045 5.28669 5.30343 5.32283 5.35774 5.39891 5.44239 5.46920 5.48366 5.49509 5.52845 5.54529 5.55872 5.60325 5.65584 5.66922 5.70565 5.75713 5.77856 5.80515 5.82405 5.83736 5.84243 5.87950 5.91094 5.91562 5.99272 6.00921 6.03390 6.09238 6.12657 6.14020 6.20099 6.26334 6.41095 6.47729 6.53822 6.55088 6.61962 7.07947 7.10138 7.10516 7.13666 7.14355 7.16419 7.17793 7.19851 7.20700 7.24253 7.24741 7.24913 7.25335 7.28208 7.29091 7.32037 7.32408 7.36527 7.36597 7.37984 7.38732 7.39355 7.40706 7.41890 7.42343 7.43373 7.45120 7.46366 7.48800 7.51322 7.58836 7.60218 7.60634 7.60980 7.62409 7.66021 7.69383 7.73482 7.78333 7.79019 7.80531 7.83119 7.83861 7.84374 7.84982 7.89233 7.92389 7.94797 7.96235 8.00817 8.01374 8.06791 8.11667 8.14409 8.17001 8.23095 8.25825 8.26221 8.26542 8.31056 8.36641 8.39545 8.40545 8.42612 8.44400 8.48613 8.49753 8.68785 8.79563 9.34091 10.02380 10.07434 10.45914 10.53848 10.59967 10.63464 10.68283 10.81201 11.09588 11.10256 11.37610 11.93265 14.50550 14.53961 14.64777 14.96888 15.09340 23.97971 24.13359 24.40945 24.47565 24.50631 24.55516 24.90801 24.93828 25.06758 25.32690 25.38036 25.54452 25.75685 25.76789 26.01782 26.17266 27.07483 27.26313 28.07859 28.41091 36.19943 36.35554 50.30869 216.02820 216.10053 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 Cl Cl O N N 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 -0.485510 -0.278628 -0.590387 -0.463011 -0.931693 0.255942 -0.404090 0.509974 0.897981 -0.226960 -0.018164 0.408559 0.107087 -0.936372 -0.847319 1.165616 0.110033 -0.233639 -0.422573 0.242537 0.168619 0.177286 0.165518 0.180984 0.190856 0.145590 0.149935 0.156155 0.152539 0.173674 0.175183 0.158643 0.145636 -0.00000 -2.6345 2.2057 -0.6625 3.4992 -150.9236 -124.7234 -122.7733 9.0830 -1.2999 -1.8145 -18.1169 8.0834 10.0335 9.0830 -1.2999 -1.8145 -85.7103 3.2666 4.4950 -26.0238 54.4364 -8.9878 -0.1715 5.4402 -2.5729 2.6108 -7822.2945 -1407.6967 -1037.3136 329.2551 -96.0519 17.1367 -57.5933 17.6481 -27.7340 -1526.9364 -1365.3192 -415.9117 -61.0492 0.5929 6.2546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 PAULAPLA 2021-11-19T00:00:00.000 0 Single Point imazalil CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3437496 RMSD=6.834e-09 Dipole=1.0683712,0.5299083,0.6878019 Quadrupole=-13.9372684,6.4890577,7.4482107,-2.9548193,-5.4702195,0.6179339 PG=C01 [X(C14H14Cl2N2O1)] 0 0.7920098132 -1.2850800565 -2.0552044359 0 5.3457566491 -0.8389727406 0.8266154246 0 -1.0158106502 1.3333783656 1.0935309628 0 -2.8371041265 -0.7769036564 0.3723931273 0 -4.7134697238 -0.6345769579 -0.8164592978 0 -0.6013740022 0.2692376673 0.2517554521 0 -1.4251409099 -0.964252527 0.6579607251 0 0.8898340764 0.0018090705 0.3738721723 0 1.605064981 -0.7007770908 -0.6010730696 0 1.5966877085 0.4343009374 1.4992188813 0 -3.7683396569 -0.1511108346 1.1767517605 0 -3.4622076444 -1.0348017487 -0.8184047463 0 -1.081426896 2.6172290285 0.4491969906 0 2.9656532619 -0.9653646257 -0.4788810125 0 2.9562501816 0.1850190879 1.6530225584 0 3.6288738603 -0.5154188202 0.6571048803 0 -4.9156685875 -0.0804196623 0.4286376455 0 -2.1775699989 2.6702794512 -0.5766708834 0 -1.9929973838 3.0200296135 -1.8469120492 0 -0.8428530803 0.5003352181 -0.7905557654 0 -1.0715404258 -1.8438541381 0.118655549 0 -1.2966874957 -1.1425117669 1.7272739808 0 1.0568064909 0.9873747688 2.257462416 0 -3.5200235425 0.1838080003 2.1691467555 0 -2.9499871912 -1.5207978643 -1.6357710679 0 -1.2785307723 3.3189867788 1.2635675089 0 -0.1102986008 2.874084863 0.0049627598 0 3.4930996731 -1.5064088856 -1.2520647928 0 3.4884320818 0.5293853924 2.5299914263 0 -5.8719761513 0.3285648813 0.7156441199 0 -3.1618709014 2.373618541 -0.2224164148 0 -2.8151434534 3.0480635979 -2.5528468602 0 -1.0121548346 3.2970199235 -2.2236896478