Gaussian 16 GINC-FUENTE ALCAMI Optimization Clofentezine CONF3 gas EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 77 77 504 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C14H8Cl2N4)] C1[X(C14H8Cl2N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 295.0825999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7942,-.4262,2.6285;2.8252,2.6723,.013;-.677,-.9714,.6243;.6157,-.9829,.6532;-.6163,.8534,-.8479;.6775,.8217,-.8437;-2.7405,.0906,-.0519;2.7406,-.0577,.0677;-1.2736,.0004,-.0647;1.2741,-.0467,-.0288;-3.513,-.1299,1.09;3.5246,1.0977,.0514;-3.3949,.4195,-1.2398;3.3835,-1.29,.1967;-4.8967,-.0525,1.0316;4.9069,1.0139,.1321;-4.7734,.4912,-1.3034;4.7601,-1.3778,.2721;-5.5255,.2473,-.1643;5.5235,-.2208,.233;-2.801,.6141,-2.1223;2.7812,-2.1872,.2327;-5.4756,-.2207,1.9288;5.4941,1.9214,.124;-5.2582,.7367,-2.2381;5.2348,-2.3451,.3615;-6.6053,.2997,-.1995;6.6023,-.2741,.2913; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461584/Gau-1971697.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461584/" chk=opt-b3lyp-pople.chk #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 Clofentezine CONF3 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 4 9 10 6 9 10 9 11 13 10 12 14 15 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.7238 1.7233 1.2931 1.3323 1.3323 1.2942 1.3316 1.3319 1.4697 1.3961 1.3956 1.4698 1.3964 1.3959 1.3871 1.3872 1.3818 1.0814 1.3815 1.0812 1.384 1.0809 1.3838 1.081 1.3866 1.0812 1.3867 1.0811 1.0817 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 6 5 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 9 10 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 117.7597 118.4433 118.4137 117.7593 123.349 118.3608 118.2894 123.5873 118.1802 118.2289 123.3928 119.1562 117.2915 123.3668 117.0129 119.4702 121.7599 117.5899 120.5789 121.8999 117.4471 120.5805 121.2793 118.6547 120.065 121.3364 118.625 120.038 120.1124 119.3851 120.5007 120.1453 119.3493 120.5032 119.6133 119.925 120.4617 119.6052 119.922 120.4728 120.1006 119.4815 120.4147 120.0808 119.4898 120.4263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 3 3 9 6 6 5 5 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 26 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 9 9 10 10 6 9 9 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 10 5 7 6 8 10 3 7 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 28 -1.5277 8.3665 -176.3527 -6.7761 177.7101 -1.5013 -6.8061 177.8312 8.3348 -176.2562 40.0788 -144.3543 -140.2341 35.3329 4.2812 -178.8659 -175.4061 1.4468 178.5222 -1.1055 -1.7746 178.5977 -145.7628 38.5404 33.5335 -142.1633 3.8707 -179.3061 -175.4253 1.3979 179.0015 -0.7106 -1.6639 178.6241 176.8853 -2.6409 -0.0956 -179.6219 176.804 -2.6598 -0.1571 -179.6209 0.7354 -179.2796 -179.6421 0.3428 0.6729 -179.3716 -179.6191 0.3364 -0.9809 179.6675 178.54 -0.8116 -0.8702 179.7586 178.5873 -0.7839 0.6646 -179.9899 -179.3203 0.0252 0.6156 179.9808 -179.3396 0.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 524 A 504 A 818 524 1631.8379446040 28 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= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 9.35D-07 NBFU= 501 Berny optimization. local minimum Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00655 0.01194 0.01653 0.01843 0.01888 0.02150 0.02180 0.02184 0.02237 0.02238 0.02251 0.02259 0.02276 0.02282 0.02285 0.02286 0.02288 0.02290 0.02304 0.02309 0.02602 0.02628 0.02661 0.03418 0.03805 0.15564 0.15728 0.15996 0.15999 0.15999 0.16000 0.16001 0.16029 0.18258 0.21992 0.22002 0.22375 0.22547 0.24194 0.24476 0.24874 0.24920 0.24972 0.24991 0.25191 0.28150 0.30080 0.31358 0.32950 0.33240 0.35750 0.35790 0.35806 0.35843 0.35851 0.35852 0.35865 0.35880 0.35886 0.37072 0.43021 0.43142 0.44134 0.44820 0.46642 0.47138 0.47555 0.47915 0.48106 0.48527 0.49461 0.50669 0.52805 0.53778 0.58679 0.59433 0.62537 0.71594 -1.95334446e-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 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 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 3.31745 3.31744 2.47991 2.54200 2.54102 2.48006 2.54086 2.54185 2.79215 2.65309 2.65193 2.79215 2.65310 2.65193 2.63198 2.63198 2.62346 2.04587 2.62346 2.04587 2.62898 2.04521 2.62898 2.04521 2.63384 2.04706 2.63384 2.04706 2.04808 2.04808 2.05252 2.06216 2.06215 2.05252 2.15596 2.06533 2.06188 2.15597 2.06533 2.06187 2.15362 2.07762 2.04762 2.15361 2.04755 2.07769 2.12482 2.04877 2.10818 2.12484 2.04876 2.10818 2.11655 2.06458 2.10203 2.11655 2.06458 2.10203 2.09412 2.08071 2.10830 2.09412 2.08071 2.10830 2.08867 2.09276 2.10176 2.08867 2.09276 2.10176 2.09651 2.08485 2.10177 2.09651 2.08485 2.10178 -0.02485 0.20016 -3.04412 -0.17461 3.06799 -0.02486 -0.17460 3.06803 0.20017 -3.04408 0.79236 -2.44571 -2.35383 0.69128 0.07972 -3.12039 -3.05729 0.02579 3.11403 -0.01955 -0.03191 3.11770 -2.44583 0.79221 0.69116 -2.35398 0.07969 -3.12041 -3.05731 0.02578 3.11404 -0.01954 -0.03190 3.11770 3.08344 -0.04726 -0.00211 -3.13281 3.08346 -0.04724 -0.00211 -3.13281 0.01412 -3.12771 -3.13565 0.00570 0.01413 -3.12771 -3.13564 0.00571 -0.01641 3.13604 3.11411 -0.01662 -0.01641 3.13604 3.11412 -0.01661 0.01049 3.14111 -3.13086 -0.00024 0.01048 3.14110 -3.13087 -0.00024 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00009 0.00007 -0.00008 -0.00006 -0.00000 -0.00009 -0.00007 0.00008 0.00007 -0.00004 -0.00006 -0.00005 -0.00007 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 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0.00007 0.00005 -0.00007 -0.00009 -0.00007 -0.00010 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00004 -0.00006 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 3.31745 3.31744 2.47993 2.54197 2.54099 2.48004 2.54089 2.54187 2.79214 2.65309 2.65193 2.79214 2.65310 2.65194 2.63198 2.63198 2.62345 2.04587 2.62345 2.04587 2.62899 2.04521 2.62898 2.04521 2.63384 2.04706 2.63384 2.04706 2.04808 2.04808 2.05252 2.06216 2.06216 2.05252 2.15596 2.06534 2.06187 2.15597 2.06534 2.06187 2.15360 2.07764 2.04761 2.15360 2.04757 2.07769 2.12483 2.04876 2.10819 2.12484 2.04876 2.10818 2.11655 2.06457 2.10203 2.11656 2.06457 2.10203 2.09412 2.08071 2.10830 2.09412 2.08071 2.10830 2.08867 2.09275 2.10177 2.08867 2.09275 2.10177 2.09651 2.08485 2.10178 2.09650 2.08485 2.10178 -0.02487 0.20024 -3.04406 -0.17467 3.06795 -0.02487 -0.17468 3.06798 0.20024 -3.04403 0.79229 -2.44581 -2.35390 0.69119 0.07972 -3.12039 -3.05728 0.02579 3.11404 -0.01954 -0.03190 3.11770 -2.44590 0.79216 0.69110 -2.35403 0.07971 -3.12040 -3.05729 0.02578 3.11404 -0.01954 -0.03190 3.11770 3.08343 -0.04727 -0.00211 -3.13281 3.08344 -0.04726 -0.00211 -3.13281 0.01412 -3.12771 -3.13565 0.00570 0.01413 -3.12771 -3.13565 0.00570 -0.01641 3.13604 3.11411 -0.01662 -0.01641 3.13604 3.11412 -0.01662 0.01049 3.14111 -3.13086 -0.00023 0.01048 3.14111 -3.13087 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000460 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.467111e-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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 4 9 10 6 9 10 9 11 13 10 12 14 15 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.7555 1.7555 1.3123 1.3452 1.3446 1.3124 1.3446 1.3451 1.4775 1.404 1.4033 1.4775 1.404 1.4033 1.3928 1.3928 1.3883 1.0826 1.3883 1.0826 1.3912 1.0823 1.3912 1.0823 1.3938 1.0833 1.3938 1.0833 1.0838 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 6 5 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 9 10 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 117.6007 118.153 118.1527 117.6007 123.5276 118.335 118.137 123.528 118.3348 118.1367 123.3931 119.0389 117.3198 123.3928 117.316 119.0431 121.7433 117.386 120.79 121.7441 117.3853 120.7899 121.2693 118.2915 120.4376 121.2695 118.2917 120.4372 119.984 119.216 120.7969 119.9844 119.2159 120.7968 119.6717 119.9062 120.422 119.6717 119.9061 120.4221 120.1212 119.4532 120.4227 120.121 119.4532 120.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 3 3 9 6 6 5 5 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 9 9 10 10 6 9 9 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 10 5 7 6 8 10 3 7 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 -1.424 11.4683 -174.4151 -10.0045 175.7828 -1.4245 -10.004 175.7852 11.4688 -174.4131 45.3987 -140.129 -134.8647 39.6076 4.5675 -178.7851 -175.1696 1.4778 178.4209 -1.1202 -1.8281 178.6309 -140.1359 45.3902 39.6005 -134.8734 4.566 -178.7861 -175.1709 1.477 178.4215 -1.1196 -1.8276 178.6312 176.6681 -2.7077 -0.1211 -179.4969 176.6691 -2.7069 -0.1206 -179.4966 0.8093 -179.2046 -179.6594 0.3267 0.8095 -179.2044 -179.6591 0.327 -0.9402 179.6819 178.4255 -0.9523 -0.9401 179.6821 178.4259 -0.952 0.6008 179.9725 -179.3852 -0.0135 0.6003 179.972 -179.3858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0270380714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0825999999998 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8.062815 4.764307 5.953486 4.239761 5.541895 2.432932 7.719874 3.763836 6.255308 2.786760 8.493703 1.388273 8.553947 2.413323 9.871470 0.000000 8.062545 4.539333 5.541756 4.239692 5.953563 4.764338 7.719824 2.432937 6.255280 3.763837 8.493557 2.786763 8.553971 1.388273 9.871324 2.413320 9.919732 0.000000 4.002046 8.646459 5.087428 6.360483 5.026580 6.315290 2.806725 8.321468 4.283038 6.850623 2.410807 9.105379 2.405325 9.137112 1.391198 10.488358 1.393768 10.513008 0.000000 8.646211 4.002041 6.315199 5.026559 6.360580 5.087463 8.321467 2.806731 6.850621 4.283043 9.105285 2.410811 9.137202 2.405325 10.488279 1.391198 10.513090 1.393767 11.125923 0.000000 4.902291 6.533273 3.792823 4.694546 2.593492 3.785477 2.140472 6.069487 2.640755 4.682641 3.383812 6.827841 1.082629 6.910927 3.861715 8.162755 2.149933 8.228210 3.390879 8.781138 0.000000 6.533028 4.902306 3.785295 2.593362 4.694582 3.792837 6.069385 2.140474 4.682587 2.640756 6.827662 3.383815 6.910865 1.082628 8.162557 3.861710 8.228112 2.149928 8.780975 3.390874 6.668057 0.000000 2.797414 8.785680 5.081393 6.321815 5.711132 6.847931 3.404909 8.435904 4.676703 7.049366 2.140723 9.209953 3.861252 9.194232 1.082279 10.545543 3.398982 10.530371 2.156050 11.147086 4.943679 8.834897 0.000000 8.785506 2.797394 6.847925 5.711184 6.321916 5.081411 8.435981 3.404911 7.049401 4.676709 9.209955 2.140722 9.194412 3.861248 10.545587 1.082279 10.530569 3.398979 11.147219 2.156048 8.835131 4.943674 11.200166 0.000000 5.622252 8.724391 5.664328 6.799246 4.897595 6.171346 3.410493 8.437840 4.618414 7.000167 3.870002 9.183000 2.144839 9.268233 3.397127 10.546518 1.083255 10.616631 2.155240 11.196058 2.476837 8.945742 4.298835 11.185200 0.000000 8.724088 5.622254 6.171169 4.897490 6.799318 5.664363 8.437756 3.410497 7.000122 4.618412 9.182811 3.870004 9.268219 2.144837 10.546316 3.397125 10.616582 1.083255 11.195919 2.155240 8.945809 2.476828 11.184940 4.298833 11.307059 0.000000 4.838656 9.672232 6.146582 7.429308 6.084598 7.381152 3.890480 9.404974 5.366755 7.934371 3.389429 10.177226 3.391017 10.215129 2.143092 11.562286 2.155698 11.592653 1.083799 12.209172 4.292635 9.840887 2.478328 12.206964 2.491100 12.265678 0.000000 9.671963 4.838646 7.381053 6.084569 7.429413 6.146624 9.404973 3.890487 7.934369 5.366760 10.177122 3.389433 10.215228 3.391017 11.562197 2.143092 11.592742 2.155699 12.209171 1.083799 9.841064 4.292631 12.206815 2.478326 12.265832 2.491103 13.292317 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8402,-1.7098,1.5544;2.8404,1.71,1.5542;-.7547,-1.1263,-.6153;.5531,-1.2332,-.6;-.5532,1.2332,-.5999;.7547,1.1264,-.6152;-2.7466,.2535,-.3906;2.7466,-.2535,-.3906;-1.2807,.1066,-.5025;1.2806,-.1065,-.5026;-3.5429,-.5366,.4536;3.543,.5366,.4535;-3.3783,1.2387,-1.165;3.3782,-1.2389,-1.1649;-4.9246,-.3659,.4957;4.9246,.3658,.4957;-4.7559,1.408,-1.1318;4.7557,-1.4082,-1.1317;-5.5307,.5983,-.3032;5.5306,-.5986,-.3031;-2.764,1.8645,-1.8;2.7638,-1.8646,-1.7998;-5.513,-.9833,1.1619;5.5131,.9833,1.1618;-5.2218,2.167,-1.7485;5.2216,-2.1674,-1.7483;-6.607,.7202,-.2674;6.607,-.7206,-.2673; 0.7245461 0.1346065 0.1305915 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= 514 514 514 514 514 MxSgAt= 28 MxSgA2= 28. 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 9.99D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 28 MxSgA2= 28. 1 -4.61630303e-03 -1.56350178e-02 -4.53150733e-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 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004187526 -0.001993779 0.014604316 -0.004196963 0.014884820 0.000429755 -0.011698690 -0.010714507 0.004742307 0.011462255 -0.010415031 0.007421570 -0.011557401 0.009307635 -0.008723768 0.011489995 0.006559486 -0.009589774 0.002823047 0.000141510 -0.001009523 -0.002892156 -0.000873182 -0.000064419 -0.009124043 0.001784984 0.000822320 0.009274748 0.000600452 0.002004141 -0.003528881 0.000422718 -0.003739454 0.003426017 -0.003723369 -0.000167350 0.001228962 0.001331265 -0.005855209 -0.001085904 -0.006131696 0.000221005 -0.003979145 -0.000897887 0.003546223 0.004041889 0.003549738 -0.000219311 -0.001826287 0.001146423 -0.004652638 0.001852403 -0.004699071 0.000308487 -0.005374416 0.000327491 0.000006618 0.005412181 -0.000155427 0.000344097 0.001020096 -0.000016325 -0.000309507 -0.001002623 -0.000306897 -0.000064932 -0.000160179 -0.000185457 0.001169775 0.000173845 0.001153165 0.000015465 -0.000677978 0.000290568 -0.001325799 0.000692791 -0.001400572 0.000047762 -0.001583448 0.000059197 -0.000020697 0.001602359 -0.000046252 0.000058541 0.014884820 0.005016917 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1677.88568895825 -1677.89033490284 -0.004645944591 -1677.89030849690 0.000026405942 -1677.89039933788 -0.000090840982 -1677.89040683917 -0.000007501289 -1677.89040703296 -0.000000193794 -1677.89040715621 -0.000000123245 -1677.89040716517 -0.000000008958 -1677.89040716765 -0.000000002481 -1677.89040716813 -0.000000000485 -1677.89040716803 0.000000000098 -1677.89040716799 0.000000000043 -1677.89040716811 -0.000000000117 -1677.89040716786 0.000000000245 -1677.89040717 14 1.672618211498e+03 -7.189311252662e+03 2.218384745633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324062020 LenY= 11323786920 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) PT26630.100S 2024-08-23T05:40:06.000 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.441728 0.444566 0.258567 0.017940 0.030822 0.241600 0.370724 0.363278 -0.499189 -0.487186 -0.046420 -0.024559 -0.084476 -0.098653 -0.521789 -0.529421 -0.265374 -0.261883 -0.235371 -0.239572 0.142891 0.143166 0.149146 0.149304 0.133677 0.133577 0.136468 0.136441 -0.00000 -101.56196 -101.56196 -14.39043 -14.39041 -14.38963 -14.38961 -10.28061 -10.28059 -10.25957 -10.25957 -10.22079 -10.22079 -10.20389 -10.20388 -10.20368 -10.20368 -10.20256 -10.20256 -10.19787 -10.19787 -9.47667 -9.47667 -7.24139 -7.24139 -7.23148 -7.23148 -7.23097 -7.23097 -1.10722 -1.01837 -0.93176 -0.91277 -0.89184 -0.85546 -0.85369 -0.80550 -0.77492 -0.76864 -0.75677 -0.75375 -0.71371 -0.64533 -0.63447 -0.63165 -0.62029 -0.59905 -0.55589 -0.55172 -0.50987 -0.50699 -0.49901 -0.49292 -0.47961 -0.46888 -0.46060 -0.44980 -0.44931 -0.42107 -0.41454 -0.40323 -0.39730 -0.39004 -0.38236 -0.38197 -0.37300 -0.36809 -0.35467 -0.34812 -0.34791 -0.33637 -0.32265 -0.31551 -0.29028 -0.27378 -0.26762 -0.26117 -0.24469 -0.11229 -0.09526 -0.04374 -0.03913 -0.03817 -0.01802 -0.00423 -0.00296 0.00434 0.01187 0.01768 0.02035 0.02510 0.03439 0.04083 0.04778 0.04833 0.04970 0.05424 0.05599 0.06209 0.06665 0.07050 0.07527 0.07924 0.08014 0.08294 0.09032 0.10209 0.10268 0.10662 0.10725 0.11194 0.11583 0.11665 0.11800 0.12773 0.13080 0.13196 0.13352 0.13830 0.13927 0.14482 0.14791 0.15501 0.15768 0.16034 0.16439 0.17102 0.17214 0.17852 0.18149 0.18163 0.18820 0.18864 0.19062 0.19279 0.19559 0.19806 0.20243 0.20333 0.20408 0.20861 0.20912 0.21082 0.21439 0.21563 0.22259 0.22414 0.22843 0.23071 0.23849 0.24006 0.24346 0.24452 0.24953 0.25011 0.25873 0.26175 0.26578 0.26609 0.27067 0.27210 0.27837 0.28676 0.29198 0.29310 0.29527 0.29946 0.30070 0.30343 0.30892 0.31313 0.31451 0.31553 0.31957 0.32216 0.32844 0.33744 0.34517 0.35255 0.35869 0.36895 0.37742 0.37761 0.39106 0.40054 0.41396 0.43386 0.43552 0.45020 0.46339 0.46349 0.46798 0.47426 0.48020 0.48644 0.48794 0.50838 0.50880 0.51922 0.52006 0.52671 0.52981 0.53476 0.53712 0.54325 0.55245 0.57466 0.57557 0.58150 0.58379 0.59017 0.59332 0.59512 0.61124 0.62278 0.62479 0.62810 0.63470 0.64201 0.64974 0.65034 0.65543 0.66158 0.67022 0.67398 0.67471 0.68030 0.68315 0.68915 0.69659 0.70761 0.71327 0.72345 0.73104 0.74109 0.75023 0.76554 0.76958 0.77280 0.78916 0.80654 0.80756 0.81717 0.81804 0.82666 0.82895 0.84351 0.84822 0.85325 0.85452 0.86649 0.87077 0.87183 0.87578 0.88648 0.88892 0.89214 0.89548 0.90025 0.90131 0.90324 0.91766 0.92261 0.93578 0.93688 0.95627 0.96124 0.96852 0.97101 0.97576 0.97722 0.99173 0.99330 1.00351 1.00938 1.02141 1.02722 1.02800 1.03430 1.04086 1.04839 1.06369 1.07549 1.08478 1.08990 1.10182 1.12534 1.12701 1.16777 1.17782 1.18612 1.19897 1.23630 1.25979 1.27764 1.27809 1.27885 1.29056 1.30160 1.30484 1.31730 1.32528 1.36672 1.37318 1.41377 1.46543 1.46582 1.47840 1.49066 1.49772 1.50805 1.51059 1.52107 1.52716 1.54888 1.55313 1.55674 1.56545 1.57842 1.58807 1.59583 1.61118 1.63024 1.63880 1.64916 1.65338 1.66573 1.67346 1.68879 1.69202 1.71225 1.72318 1.72919 1.73288 1.74060 1.74945 1.78431 1.79167 1.81340 1.82727 1.85098 1.87071 1.88262 1.88677 1.88941 1.90200 1.90469 1.92026 1.92366 1.92632 1.94903 1.95069 1.97342 1.97756 1.98505 1.98614 1.99634 2.00912 2.01737 2.03198 2.04131 2.05783 2.06557 2.15633 2.17153 2.17629 2.22849 2.24405 2.24627 2.26894 2.29090 2.29267 2.31763 2.31871 2.32239 2.33456 2.34240 2.36580 2.37600 2.38155 2.39528 2.40364 2.42559 2.43294 2.43965 2.48142 2.49847 2.52903 2.55263 2.55671 2.56239 2.57248 2.58548 2.59099 2.63924 2.64705 2.65956 2.66441 2.67561 2.67946 2.68659 2.71329 2.71333 2.73258 2.74290 2.74553 2.74948 2.75683 2.77063 2.77149 2.78763 2.78880 2.80400 2.80922 2.81542 2.81640 2.83797 2.84197 2.84562 2.86727 2.88018 2.88899 2.90270 2.92163 2.98057 2.98573 3.04648 3.06306 3.06559 3.06939 3.15909 3.17472 3.18397 3.20528 3.21730 3.23348 3.31343 3.32972 3.35135 3.37919 3.38971 3.38978 3.46878 3.51344 3.51628 3.54067 3.54294 3.62141 3.62699 3.65317 3.79443 3.81179 3.81494 3.84121 3.95489 3.98629 3.99778 4.01030 4.01603 4.04692 4.05644 4.06722 4.12666 4.13097 4.16238 4.25474 4.52028 4.52740 4.56527 4.64773 4.81892 4.81975 5.25707 5.68560 9.80226 9.81145 23.49212 23.55731 23.81084 23.86820 23.88696 23.89813 23.93624 23.94759 24.01663 24.02182 24.06835 24.06913 24.16227 24.16269 25.84979 25.87982 26.24128 26.28195 26.66879 26.70375 35.40074 35.56879 35.58051 35.59367 215.79900 215.80940 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.465089 0.465111 0.231349 0.036050 0.036086 0.231269 0.436628 0.436634 -0.558627 -0.558696 -0.164404 -0.164284 -0.028021 -0.028049 -0.513186 -0.513236 -0.243079 -0.243090 -0.233036 -0.233048 0.145036 0.145036 0.151599 0.151600 0.135932 0.135931 0.138704 0.138704 -0.00000 -3.89883415e-05 -1.81854591e-04 -4.85658296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0005 -1.2344 1.2344 -91.1130 -135.4874 -127.0838 -10.2115 0.0006 -0.0002 26.7817 -17.5927 -9.1890 -10.2115 0.0006 -0.0002 -0.0058 -0.0020 7.6199 0.0038 -0.0068 -7.8236 -0.0027 0.0012 -0.0301 28.6159 -7605.8996 -1160.4694 -853.7567 -158.4444 0.0243 9.9356 0.0075 0.0048 -0.0054 -1712.4143 -1705.4033 -301.7961 -0.0094 -0.0054 -21.9642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1677.8904072 4.992E-9 5.742E-6 20.6079215,-10.9000595,-9.707862,-4.4810187,3.7549126,3.4205806 C01 [X(C14H8Cl2N4)] -0.0001849 -0.3125942 -0.3716838 0.000001403 -0.000000027 0.000003512 -0.000001459 0.000003564 0.000001042 -0.000013036 0.000010818 -0.000008162 0.000013611 0.000009085 -0.000007834 0.000020168 0.000003146 -0.000005231 -0.000018949 0.000004138 -0.000005145 0.000007828 0.000001544 0.000002857 -0.000007583 0.000004567 -0.000000323 -0.000002517 -0.000016968 0.000013223 0.000000543 -0.000014156 0.000012880 -0.000002728 -0.000001254 -0.000005776 0.000002952 -0.000005511 -0.000002321 -0.000005661 0.000001486 -0.000001682 0.000006193 -0.000002060 0.000001171 -0.000000367 -0.000000051 0.000004163 0.000000677 0.000003968 0.000000643 0.000002215 -0.000000913 0.000000282 -0.000002609 0.000000187 -0.000001010 -0.000001569 0.000000356 -0.000000691 0.000001295 -0.000000272 0.000000387 0.000000308 -0.000000181 -0.000000325 -0.000000692 -0.000000299 -0.000000239 0.000000034 -0.000000400 -0.000000488 -0.000000093 -0.000000392 -0.000000521 0.000000294 0.000000179 -0.000000349 -0.000000260 -0.000000335 0.000000296 -0.000000285 -0.000000422 0.000000198 0.000000289 0.000000204 -0.000000559 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7474,-.1709,2.6789;2.7487,2.6674,.2911;-.6955,-1.0385,.5731;.6161,-1.0588,.6096;-.6164,.7833,-.9378;.6953,.7433,-.9248;-2.7561,.0825,-.0746;2.756,-.0887,.0669;-1.2845,-.0441,-.1151;1.2844,-.1061,-.0641;-3.5102,-.0098,1.106;3.5107,1.0899,.1788;-3.4382,.3126,-1.2792;3.4375,-1.3153,.0861;-4.8988,.0933,1.075;4.8993,1.0409,.2745;-4.8226,.4091,-1.3164;4.822,-1.3691,.1741;-5.5543,.2926,-.1358;5.5542,-.1865,.2622;-2.8573,.4067,-2.188;2.8562,-2.2264,.0226;-5.4543,.0266,2.0014;5.4553,1.9647,.368;-5.3274,.5743,-2.2605;5.3263,-2.3278,.1742;-6.6354,.3664,-.1507;6.6354,-.2143,.3319; Gaussian 16 GINC-FUENTE ALCAMI Optimization Clofentezine CONF3 gas EM64L-G16RevC.01 78 C1[X(C14H8Cl2N4)] 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7474,-.1709,2.6789;2.7487,2.6674,.2911;-.6955,-1.0385,.5731;.6161,-1.0588,.6096;-.6164,.7833,-.9378;.6953,.7433,-.9248;-2.7561,.0825,-.0746;2.756,-.0887,.0669;-1.2845,-.0441,-.1151;1.2844,-.1061,-.0641;-3.5102,-.0098,1.106;3.5107,1.0899,.1788;-3.4382,.3126,-1.2792;3.4375,-1.3153,.0861;-4.8988,.0933,1.075;4.8993,1.0409,.2745;-4.8226,.4091,-1.3164;4.822,-1.3691,.1741;-5.5543,.2926,-.1358;5.5542,-.1865,.2622;-2.8573,.4067,-2.188;2.8562,-2.2264,.0226;-5.4543,.0266,2.0014;5.4553,1.9647,.368;-5.3274,.5743,-2.2605;5.3263,-2.3278,.1742;-6.6354,.3664,-.1507;6.6354,-.2143,.3319; Optimization Clofentezine CONF3 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 4 9 10 6 9 10 9 11 13 10 12 14 15 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.7555 1.7555 1.3123 1.3452 1.3446 1.3124 1.3446 1.3451 1.4775 1.404 1.4033 1.4775 1.404 1.4033 1.3928 1.3928 1.3883 1.0826 1.3883 1.0826 1.3912 1.0823 1.3912 1.0823 1.3938 1.0833 1.3938 1.0833 1.0838 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 6 5 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 9 10 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 117.6007 118.153 118.1527 117.6007 123.5276 118.335 118.137 123.528 118.3348 118.1367 123.3931 119.0389 117.3198 123.3928 117.316 119.0431 121.7433 117.386 120.79 121.7441 117.3853 120.7899 121.2693 118.2915 120.4376 121.2695 118.2917 120.4372 119.984 119.216 120.7969 119.9844 119.2159 120.7968 119.6717 119.9062 120.422 119.6717 119.9061 120.4221 120.1212 119.4532 120.4227 120.121 119.4532 120.4228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 4 4 3 3 9 6 6 5 5 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 26 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 9 9 10 10 6 9 9 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 10 5 7 6 8 10 3 7 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 28 -1.424 11.4683 -174.4151 -10.0045 175.7828 -1.4245 -10.004 175.7852 11.4688 -174.4131 45.3987 -140.129 -134.8647 39.6076 4.5675 -178.7851 -175.1696 1.4778 178.4209 -1.1202 -1.8281 178.6309 -140.1359 45.3902 39.6005 -134.8734 4.566 -178.7861 -175.1709 1.477 178.4215 -1.1196 -1.8276 178.6312 176.6681 -2.7077 -0.1211 -179.4969 176.6691 -2.7069 -0.1206 -179.4966 0.8093 -179.2046 -179.6594 0.3267 0.8095 -179.2044 -179.6591 0.327 -0.9402 179.6819 178.4255 -0.9523 -0.9401 179.6821 178.4259 -0.952 0.6008 179.9725 -179.3852 -0.0135 0.6003 179.972 -179.3858 -0.014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00505 0.00543 0.00844 0.01398 0.01424 0.01705 0.01706 0.01765 0.01766 0.01950 0.02103 0.02107 0.02297 0.02298 0.02471 0.02476 0.02703 0.02706 0.02772 0.02777 0.03138 0.03145 0.03525 0.03791 0.04087 0.11094 0.11095 0.11805 0.11814 0.12222 0.12222 0.12461 0.12491 0.13370 0.15987 0.16021 0.18646 0.19097 0.19250 0.19273 0.19346 0.19455 0.19678 0.22415 0.24109 0.24353 0.24920 0.24976 0.25741 0.25805 0.27645 0.31664 0.33860 0.34448 0.34559 0.35719 0.35758 0.35840 0.35843 0.36142 0.36177 0.36226 0.36380 0.41379 0.42034 0.43073 0.44072 0.44165 0.45288 0.46300 0.46303 0.48276 0.48501 0.49024 0.49696 0.50607 0.50608 0.57707 Angle between quadratic step and forces= 67.28 degrees. 1 2 0.00029720 0.00000004 0.00000002 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 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 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 3.31745 3.31744 2.47991 2.54200 2.54102 2.48006 2.54086 2.54185 2.79215 2.65309 2.65193 2.79215 2.65310 2.65193 2.63198 2.63198 2.62346 2.04587 2.62346 2.04587 2.62898 2.04521 2.62898 2.04521 2.63384 2.04706 2.63384 2.04706 2.04808 2.04808 2.05252 2.06216 2.06215 2.05252 2.15596 2.06533 2.06188 2.15597 2.06533 2.06187 2.15362 2.07762 2.04762 2.15361 2.04755 2.07769 2.12482 2.04877 2.10818 2.12484 2.04876 2.10818 2.11655 2.06458 2.10203 2.11655 2.06458 2.10203 2.09412 2.08071 2.10830 2.09412 2.08071 2.10830 2.08867 2.09276 2.10176 2.08867 2.09276 2.10176 2.09651 2.08485 2.10177 2.09651 2.08485 2.10178 -0.02485 0.20016 -3.04412 -0.17461 3.06799 -0.02486 -0.17460 3.06803 0.20017 -3.04408 0.79236 -2.44571 -2.35383 0.69128 0.07972 -3.12039 -3.05729 0.02579 3.11403 -0.01955 -0.03191 3.11770 -2.44583 0.79221 0.69116 -2.35398 0.07969 -3.12041 -3.05731 0.02578 3.11404 -0.01954 -0.03190 3.11770 3.08344 -0.04726 -0.00211 -3.13281 3.08346 -0.04724 -0.00211 -3.13281 0.01412 -3.12771 -3.13565 0.00570 0.01413 -3.12771 -3.13564 0.00571 -0.01641 3.13604 3.11411 -0.01662 -0.01641 3.13604 3.11412 -0.01661 0.01049 3.14111 -3.13086 -0.00024 0.01048 3.14110 -3.13087 -0.00024 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00007 -0.00008 -0.00008 -0.00009 0.00007 0.00007 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00017 0.00015 -0.00015 -0.00010 -0.00001 -0.00016 -0.00014 0.00016 0.00011 -0.00025 -0.00027 -0.00025 -0.00027 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00015 -0.00010 -0.00014 -0.00010 0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00007 -0.00008 -0.00008 -0.00009 0.00007 0.00007 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00017 0.00015 -0.00015 -0.00010 -0.00001 -0.00016 -0.00014 0.00016 0.00011 -0.00025 -0.00027 -0.00025 -0.00027 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00015 -0.00010 -0.00014 -0.00010 0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 3.31747 3.31747 2.47997 2.54192 2.54094 2.47997 2.54094 2.54192 2.79213 2.65310 2.65195 2.79213 2.65310 2.65195 2.63199 2.63199 2.62345 2.04587 2.62345 2.04587 2.62899 2.04521 2.62899 2.04521 2.63384 2.04706 2.63384 2.04706 2.04808 2.04808 2.05252 2.06216 2.06216 2.05252 2.15598 2.06534 2.06186 2.15598 2.06534 2.06186 2.15358 2.07768 2.04759 2.15358 2.04759 2.07768 2.12483 2.04875 2.10820 2.12483 2.04875 2.10820 2.11656 2.06457 2.10203 2.11656 2.06457 2.10203 2.09412 2.08071 2.10830 2.09412 2.08071 2.10830 2.08867 2.09275 2.10176 2.08867 2.09275 2.10176 2.09650 2.08485 2.10178 2.09650 2.08485 2.10178 -0.02487 0.20033 -3.04397 -0.17476 3.06789 -0.02487 -0.17476 3.06789 0.20033 -3.04397 0.79211 -2.44598 -2.35408 0.69102 0.07974 -3.12039 -3.05727 0.02579 3.11403 -0.01954 -0.03191 3.11770 -2.44598 0.79211 0.69102 -2.35408 0.07974 -3.12039 -3.05727 0.02579 3.11403 -0.01954 -0.03191 3.11770 3.08342 -0.04728 -0.00211 -3.13282 3.08342 -0.04728 -0.00211 -3.13282 0.01412 -3.12772 -3.13566 0.00569 0.01412 -3.12772 -3.13566 0.00569 -0.01641 3.13604 3.11412 -0.01662 -0.01641 3.13604 3.11412 -0.01662 0.01049 3.14112 -3.13086 -0.00023 0.01049 3.14112 -3.13086 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001223 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.428790e-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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 4 9 10 6 9 10 9 11 13 10 12 14 15 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.7555 1.7555 1.3123 1.3452 1.3446 1.3124 1.3446 1.3451 1.4775 1.404 1.4033 1.4775 1.404 1.4033 1.3928 1.3928 1.3883 1.0826 1.3883 1.0826 1.3912 1.0823 1.3912 1.0823 1.3938 1.0833 1.3938 1.0833 1.0838 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 6 5 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 9 10 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 117.6007 118.153 118.1527 117.6007 123.5276 118.335 118.137 123.528 118.3348 118.1367 123.3931 119.0389 117.3198 123.3928 117.316 119.0431 121.7433 117.386 120.79 121.7441 117.3853 120.7899 121.2693 118.2915 120.4376 121.2695 118.2917 120.4372 119.984 119.216 120.7969 119.9844 119.2159 120.7968 119.6717 119.9062 120.422 119.6717 119.9061 120.4221 120.1212 119.4532 120.4227 120.121 119.4532 120.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 3 3 9 6 6 5 5 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 9 9 10 10 6 9 9 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 10 5 7 6 8 10 3 7 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 -1.424 11.4683 -174.4151 -10.0045 175.7828 -1.4245 -10.004 175.7852 11.4688 -174.4131 45.3987 -140.129 -134.8647 39.6076 4.5675 -178.7851 -175.1696 1.4778 178.4209 -1.1202 -1.8281 178.6309 -140.1359 45.3902 39.6005 -134.8734 4.566 -178.7861 -175.1709 1.477 178.4215 -1.1196 -1.8276 178.6312 176.6681 -2.7077 -0.1211 -179.4969 176.6691 -2.7069 -0.1206 -179.4966 0.8093 -179.2046 -179.6594 0.3267 0.8095 -179.2044 -179.6591 0.327 -0.9402 179.6819 178.4255 -0.9523 -0.9401 179.6821 178.4259 -0.952 0.6008 179.9725 -179.3852 -0.0135 0.6003 179.972 -179.3858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 524 A 504 A 504 818 524 77 77 1620.4452274216 28 28 28 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 -0.0273390589 0.000000 6.630582 0.000000 3.065491 5.067157 0.000000 4.047652 4.305108 1.312311 0.000000 4.304943 4.047728 2.368174 2.703155 0.000000 5.067024 3.065461 2.711648 2.368173 1.312392 0.000000 2.765198 6.092488 2.433541 3.625260 2.411340 3.615479 0.000000 6.092320 2.765210 3.615429 2.411360 3.625310 2.433525 5.516549 0.000000 3.156343 4.876899 1.345168 2.273184 1.344567 2.279340 1.477541 4.044864 0.000000 4.876803 3.156374 2.279344 1.344649 2.273185 1.345089 4.044868 1.477540 2.570156 0.000000 1.755518 6.856035 3.043756 4.286385 3.630472 4.730494 1.403954 6.352223 2.538849 4.936196 0.000000 6.855894 1.755516 4.730500 3.630540 4.286461 3.043748 6.352285 1.403957 4.936225 2.538856 7.166688 0.000000 4.047003 6.803582 3.574788 4.678260 2.881078 4.170973 1.403341 6.351462 2.474017 4.894338 2.408048 7.142618 0.000000 6.803345 4.047011 4.170837 2.881005 4.678315 3.574801 6.351404 1.403343 4.894304 2.474016 7.142480 2.408049 7.196495 0.000000 2.696491 8.107085 4.381809 5.653149 4.781883 5.976258 2.431637 7.723012 3.807618 6.290360 1.392785 8.515604 2.779180 8.512113 0.000000 8.106893 2.696480 5.976226 4.781914 5.653244 4.381828 7.723060 2.431639 6.290380 3.807623 8.515573 1.392786 8.512254 2.779176 9.876319 0.000000 4.539331 8.062815 4.764307 5.953486 4.239761 5.541895 2.432932 7.719874 3.763836 6.255308 2.786760 8.493703 1.388273 8.553947 2.413323 9.871470 0.000000 8.062545 4.539333 5.541756 4.239692 5.953563 4.764338 7.719824 2.432937 6.255280 3.763837 8.493557 2.786763 8.553971 1.388273 9.871324 2.413320 9.919732 0.000000 4.002046 8.646459 5.087428 6.360483 5.026580 6.315290 2.806725 8.321468 4.283038 6.850623 2.410807 9.105379 2.405325 9.137112 1.391198 10.488358 1.393768 10.513008 0.000000 8.646211 4.002041 6.315199 5.026559 6.360580 5.087463 8.321467 2.806731 6.850621 4.283043 9.105285 2.410811 9.137202 2.405325 10.488279 1.391198 10.513090 1.393767 11.125923 0.000000 4.902291 6.533273 3.792823 4.694546 2.593492 3.785477 2.140472 6.069487 2.640755 4.682641 3.383812 6.827841 1.082629 6.910927 3.861715 8.162755 2.149933 8.228210 3.390879 8.781138 0.000000 6.533028 4.902306 3.785295 2.593362 4.694582 3.792837 6.069385 2.140474 4.682587 2.640756 6.827662 3.383815 6.910865 1.082628 8.162557 3.861710 8.228112 2.149928 8.780975 3.390874 6.668057 0.000000 2.797414 8.785680 5.081393 6.321815 5.711132 6.847931 3.404909 8.435904 4.676703 7.049366 2.140723 9.209953 3.861252 9.194232 1.082279 10.545543 3.398982 10.530371 2.156050 11.147086 4.943679 8.834897 0.000000 8.785506 2.797394 6.847925 5.711184 6.321916 5.081411 8.435981 3.404911 7.049401 4.676709 9.209955 2.140722 9.194412 3.861248 10.545587 1.082279 10.530569 3.398979 11.147219 2.156048 8.835131 4.943674 11.200166 0.000000 5.622252 8.724391 5.664328 6.799246 4.897595 6.171346 3.410493 8.437840 4.618414 7.000167 3.870002 9.183000 2.144839 9.268233 3.397127 10.546518 1.083255 10.616631 2.155240 11.196058 2.476837 8.945742 4.298835 11.185200 0.000000 8.724088 5.622254 6.171169 4.897490 6.799318 5.664363 8.437756 3.410497 7.000122 4.618412 9.182811 3.870004 9.268219 2.144837 10.546316 3.397125 10.616582 1.083255 11.195919 2.155240 8.945809 2.476828 11.184940 4.298833 11.307059 0.000000 4.838656 9.672232 6.146582 7.429308 6.084598 7.381152 3.890480 9.404974 5.366755 7.934371 3.389429 10.177226 3.391017 10.215129 2.143092 11.562286 2.155698 11.592653 1.083799 12.209172 4.292635 9.840887 2.478328 12.206964 2.491100 12.265678 0.000000 9.671963 4.838646 7.381053 6.084569 7.429413 6.146624 9.404973 3.890487 7.934369 5.366760 10.177122 3.389433 10.215228 3.391017 11.562197 2.143092 11.592742 2.155699 12.209171 1.083799 9.841064 4.292631 12.206815 2.478326 12.265832 2.491103 13.292317 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8402,-1.7098,1.5544;2.8404,1.71,1.5542;-.7547,-1.1263,-.6153;.5531,-1.2332,-.6;-.5532,1.2332,-.5999;.7547,1.1264,-.6152;-2.7466,.2535,-.3906;2.7466,-.2535,-.3906;-1.2807,.1066,-.5025;1.2806,-.1065,-.5026;-3.5429,-.5366,.4536;3.543,.5366,.4535;-3.3783,1.2387,-1.165;3.3782,-1.2389,-1.1649;-4.9246,-.3659,.4957;4.9246,.3658,.4957;-4.7559,1.408,-1.1318;4.7557,-1.4082,-1.1317;-5.5307,.5983,-.3032;5.5306,-.5986,-.3031;-2.764,1.8645,-1.8;2.7638,-1.8646,-1.7998;-5.513,-.9833,1.1619;5.5131,.9833,1.1618;-5.2218,2.167,-1.7485;5.2216,-2.1674,-1.7483;-6.607,.7202,-.2674;6.607,-.7206,-.2673; 0.7245461 0.1346065 0.1305915 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 9.99D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.89040716804 -1677.89040717 1 1.672618210908e+03 -7.189311250893e+03 2.218384744455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324062020 LenY= 11323786920 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8667 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8169984688. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 127260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.75D-14 1.15D-09 XBig12= 4.34D+02 1.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.75D-14 1.15D-09 XBig12= 1.24D+02 2.12D+00. 84 vectors produced by pass 2 Test12= 3.75D-14 1.15D-09 XBig12= 9.54D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 3.75D-14 1.15D-09 XBig12= 4.77D-03 1.01D-02. 84 vectors produced by pass 4 Test12= 3.75D-14 1.15D-09 XBig12= 2.51D-05 8.96D-04. 84 vectors produced by pass 5 Test12= 3.75D-14 1.15D-09 XBig12= 7.80D-08 5.90D-05. 56 vectors produced by pass 6 Test12= 3.75D-14 1.15D-09 XBig12= 1.59D-10 2.12D-06. 3 vectors produced by pass 7 Test12= 3.75D-14 1.15D-09 XBig12= 2.48D-13 3.98D-08. 2 vectors produced by pass 8 Test12= 3.75D-14 1.15D-09 XBig12= 5.12D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 565 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.538 -21.943 184.385 0.003 -0.000 159.414 471.555 -29.985 341.359 0.005 -0.001 265.296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13776.400S 2024-08-23T06:09:02.000 -101.56196 -101.56196 -14.39043 -14.39041 -14.38963 -14.38961 -10.28061 -10.28059 -10.25957 -10.25957 -10.22079 -10.22079 -10.20389 -10.20388 -10.20368 -10.20368 -10.20256 -10.20256 -10.19787 -10.19787 -9.47667 -9.47667 -7.24139 -7.24139 -7.23148 -7.23148 -7.23097 -7.23097 -1.10722 -1.01837 -0.93176 -0.91277 -0.89184 -0.85546 -0.85369 -0.80550 -0.77492 -0.76864 -0.75677 -0.75375 -0.71371 -0.64533 -0.63447 -0.63165 -0.62029 -0.59905 -0.55589 -0.55172 -0.50987 -0.50699 -0.49901 -0.49292 -0.47961 -0.46888 -0.46060 -0.44980 -0.44931 -0.42107 -0.41454 -0.40323 -0.39730 -0.39004 -0.38236 -0.38197 -0.37300 -0.36809 -0.35467 -0.34812 -0.34791 -0.33637 -0.32265 -0.31551 -0.29028 -0.27378 -0.26762 -0.26117 -0.24469 -0.11229 -0.09526 -0.04374 -0.03913 -0.03817 -0.01802 -0.00423 -0.00296 0.00434 0.01187 0.01768 0.02035 0.02510 0.03439 0.04083 0.04778 0.04833 0.04970 0.05424 0.05599 0.06209 0.06665 0.07050 0.07527 0.07924 0.08014 0.08294 0.09032 0.10209 0.10268 0.10662 0.10725 0.11194 0.11583 0.11665 0.11800 0.12773 0.13080 0.13196 0.13352 0.13830 0.13927 0.14482 0.14791 0.15501 0.15768 0.16034 0.16439 0.17102 0.17214 0.17852 0.18149 0.18163 0.18820 0.18864 0.19062 0.19279 0.19559 0.19806 0.20243 0.20333 0.20408 0.20861 0.20912 0.21082 0.21439 0.21563 0.22259 0.22414 0.22843 0.23071 0.23849 0.24006 0.24346 0.24452 0.24953 0.25011 0.25873 0.26175 0.26578 0.26609 0.27067 0.27210 0.27837 0.28676 0.29198 0.29310 0.29527 0.29946 0.30070 0.30343 0.30892 0.31313 0.31451 0.31553 0.31957 0.32216 0.32844 0.33744 0.34517 0.35255 0.35869 0.36895 0.37742 0.37761 0.39106 0.40054 0.41396 0.43386 0.43552 0.45020 0.46339 0.46349 0.46798 0.47426 0.48020 0.48644 0.48794 0.50838 0.50880 0.51922 0.52006 0.52671 0.52981 0.53475 0.53712 0.54325 0.55245 0.57466 0.57557 0.58150 0.58379 0.59017 0.59332 0.59512 0.61124 0.62278 0.62479 0.62810 0.63470 0.64201 0.64974 0.65034 0.65543 0.66158 0.67022 0.67398 0.67471 0.68030 0.68315 0.68915 0.69659 0.70761 0.71327 0.72345 0.73104 0.74109 0.75023 0.76554 0.76958 0.77280 0.78916 0.80654 0.80756 0.81717 0.81804 0.82666 0.82895 0.84351 0.84822 0.85325 0.85452 0.86649 0.87077 0.87183 0.87578 0.88648 0.88892 0.89214 0.89548 0.90025 0.90131 0.90324 0.91766 0.92261 0.93578 0.93688 0.95627 0.96124 0.96852 0.97101 0.97576 0.97722 0.99173 0.99330 1.00351 1.00938 1.02141 1.02722 1.02800 1.03430 1.04086 1.04839 1.06369 1.07549 1.08478 1.08990 1.10182 1.12534 1.12701 1.16777 1.17782 1.18612 1.19897 1.23630 1.25979 1.27764 1.27809 1.27885 1.29056 1.30160 1.30484 1.31730 1.32528 1.36672 1.37318 1.41377 1.46543 1.46582 1.47840 1.49066 1.49772 1.50805 1.51059 1.52107 1.52716 1.54888 1.55313 1.55674 1.56545 1.57842 1.58807 1.59583 1.61118 1.63024 1.63880 1.64916 1.65338 1.66573 1.67346 1.68879 1.69202 1.71225 1.72318 1.72919 1.73288 1.74060 1.74945 1.78431 1.79167 1.81340 1.82727 1.85098 1.87071 1.88262 1.88677 1.88941 1.90200 1.90469 1.92026 1.92366 1.92632 1.94903 1.95069 1.97342 1.97756 1.98505 1.98614 1.99634 2.00912 2.01737 2.03198 2.04131 2.05783 2.06557 2.15633 2.17153 2.17629 2.22849 2.24405 2.24627 2.26894 2.29090 2.29267 2.31763 2.31871 2.32239 2.33456 2.34240 2.36580 2.37600 2.38155 2.39528 2.40364 2.42559 2.43294 2.43965 2.48142 2.49847 2.52903 2.55263 2.55671 2.56239 2.57248 2.58548 2.59099 2.63924 2.64705 2.65956 2.66441 2.67561 2.67946 2.68659 2.71329 2.71333 2.73258 2.74290 2.74553 2.74948 2.75683 2.77063 2.77149 2.78763 2.78880 2.80400 2.80922 2.81542 2.81640 2.83797 2.84197 2.84562 2.86727 2.88018 2.88899 2.90270 2.92163 2.98057 2.98573 3.04648 3.06306 3.06559 3.06939 3.15909 3.17472 3.18397 3.20528 3.21730 3.23348 3.31343 3.32972 3.35135 3.37919 3.38971 3.38978 3.46878 3.51344 3.51628 3.54067 3.54294 3.62141 3.62699 3.65317 3.79443 3.81179 3.81494 3.84121 3.95489 3.98629 3.99778 4.01030 4.01603 4.04692 4.05644 4.06722 4.12666 4.13097 4.16238 4.25474 4.52028 4.52740 4.56527 4.64773 4.81892 4.81975 5.25707 5.68560 9.80226 9.81145 23.49212 23.55731 23.81084 23.86820 23.88696 23.89813 23.93624 23.94759 24.01663 24.02182 24.06835 24.06913 24.16227 24.16269 25.84979 25.87982 26.24128 26.28195 26.66879 26.70375 35.40074 35.56879 35.58051 35.59367 215.79900 215.80940 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.465089 0.465111 0.231349 0.036050 0.036086 0.231269 0.436628 0.436634 -0.558627 -0.558696 -0.164404 -0.164284 -0.028022 -0.028049 -0.513186 -0.513236 -0.243079 -0.243090 -0.233036 -0.233048 0.145036 0.145036 0.151599 0.151600 0.135932 0.135931 0.138704 0.138704 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl N N N N C C C C C C C C C C C C C C 0.465089 0.465111 0.231349 0.036050 0.036086 0.231269 0.436628 0.436634 -0.558627 -0.558696 -0.164404 -0.164284 0.117015 0.116987 -0.361587 -0.361636 -0.107147 -0.107159 -0.094332 -0.094345 -0.00000 -3.89924100e-05 -1.81951803e-04 -4.85657717e-01 3.50537634e+02 -2.19432120e+01 1.84384509e+02 3.11334351e-03 -1.95662928e-04 1.59413939e+02 -2.6966 -0.0022 -0.0019 -0.0014 0.9879 3.5977 21.5643 22.8446 45.2063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5615 22.8441 45.2046 82.8015 102.6441 106.3764 163.8412 165.2664 197.1212 212.1219 263.3258 320.9250 331.2864 348.2847 358.1236 398.1933 432.4732 464.9401 466.8372 477.3621 497.2119 549.2120 558.7788 624.8941 651.3409 672.4277 673.8527 723.6195 734.2361 742.7633 756.2284 768.4041 774.4187 847.0232 855.9629 883.3863 885.5480 971.5351 972.5694 976.6821 1003.5958 1003.7160 1033.8896 1049.9735 1056.9262 1057.8422 1086.9472 1101.6356 1143.7020 1154.8807 1157.9546 1197.8605 1197.8713 1272.0322 1287.0656 1304.9625 1306.8728 1341.1150 1342.9380 1412.9539 1450.0333 1469.2841 1483.4172 1492.2126 1510.6030 1514.1183 1603.6622 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0 0 0 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7474,-.1709,2.6789;2.7487,2.6674,.2911;-.6955,-1.0385,.5731;.6161,-1.0588,.6096;-.6164,.7833,-.9378;.6953,.7433,-.9248;-2.7561,.0825,-.0746;2.756,-.0887,.0669;-1.2845,-.0441,-.1151;1.2844,-.1061,-.0641;-3.5102,-.0098,1.106;3.5107,1.0899,.1788;-3.4382,.3126,-1.2792;3.4375,-1.3153,.0861;-4.8988,.0933,1.075;4.8993,1.0409,.2745;-4.8226,.4091,-1.3164;4.822,-1.3691,.1741;-5.5543,.2926,-.1358;5.5542,-.1865,.2622;-2.8573,.4067,-2.188;2.8562,-2.2264,.0226;-5.4543,.0266,2.0014;5.4553,1.9647,.368;-5.3274,.5743,-2.2605;5.3263,-2.3278,.1742;-6.6354,.3664,-.1507;6.6354,-.2143,.3319; oldchk=opt-b3lyp-pople.chk #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 Clofentezine CONF3 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 524 A 504 A 504 818 524 77 77 1620.4452274216 28 28 28 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 -0.0273390589 0.000000 6.630582 0.000000 3.065491 5.067157 0.000000 4.047652 4.305108 1.312311 0.000000 4.304943 4.047728 2.368174 2.703155 0.000000 5.067024 3.065461 2.711648 2.368173 1.312392 0.000000 2.765198 6.092488 2.433541 3.625260 2.411340 3.615479 0.000000 6.092320 2.765210 3.615429 2.411360 3.625310 2.433525 5.516549 0.000000 3.156343 4.876899 1.345168 2.273184 1.344567 2.279340 1.477541 4.044864 0.000000 4.876803 3.156374 2.279344 1.344649 2.273185 1.345089 4.044868 1.477540 2.570156 0.000000 1.755518 6.856035 3.043756 4.286385 3.630472 4.730494 1.403954 6.352223 2.538849 4.936196 0.000000 6.855894 1.755516 4.730500 3.630540 4.286461 3.043748 6.352285 1.403957 4.936225 2.538856 7.166688 0.000000 4.047003 6.803582 3.574788 4.678260 2.881078 4.170973 1.403341 6.351462 2.474017 4.894338 2.408048 7.142618 0.000000 6.803345 4.047011 4.170837 2.881005 4.678315 3.574801 6.351404 1.403343 4.894304 2.474016 7.142480 2.408049 7.196495 0.000000 2.696491 8.107085 4.381809 5.653149 4.781883 5.976258 2.431637 7.723012 3.807618 6.290360 1.392785 8.515604 2.779180 8.512113 0.000000 8.106893 2.696480 5.976226 4.781914 5.653244 4.381828 7.723060 2.431639 6.290380 3.807623 8.515573 1.392786 8.512254 2.779176 9.876319 0.000000 4.539331 8.062815 4.764307 5.953486 4.239761 5.541895 2.432932 7.719874 3.763836 6.255308 2.786760 8.493703 1.388273 8.553947 2.413323 9.871470 0.000000 8.062545 4.539333 5.541756 4.239692 5.953563 4.764338 7.719824 2.432937 6.255280 3.763837 8.493557 2.786763 8.553971 1.388273 9.871324 2.413320 9.919732 0.000000 4.002046 8.646459 5.087428 6.360483 5.026580 6.315290 2.806725 8.321468 4.283038 6.850623 2.410807 9.105379 2.405325 9.137112 1.391198 10.488358 1.393768 10.513008 0.000000 8.646211 4.002041 6.315199 5.026559 6.360580 5.087463 8.321467 2.806731 6.850621 4.283043 9.105285 2.410811 9.137202 2.405325 10.488279 1.391198 10.513090 1.393767 11.125923 0.000000 4.902291 6.533273 3.792823 4.694546 2.593492 3.785477 2.140472 6.069487 2.640755 4.682641 3.383812 6.827841 1.082629 6.910927 3.861715 8.162755 2.149933 8.228210 3.390879 8.781138 0.000000 6.533028 4.902306 3.785295 2.593362 4.694582 3.792837 6.069385 2.140474 4.682587 2.640756 6.827662 3.383815 6.910865 1.082628 8.162557 3.861710 8.228112 2.149928 8.780975 3.390874 6.668057 0.000000 2.797414 8.785680 5.081393 6.321815 5.711132 6.847931 3.404909 8.435904 4.676703 7.049366 2.140723 9.209953 3.861252 9.194232 1.082279 10.545543 3.398982 10.530371 2.156050 11.147086 4.943679 8.834897 0.000000 8.785506 2.797394 6.847925 5.711184 6.321916 5.081411 8.435981 3.404911 7.049401 4.676709 9.209955 2.140722 9.194412 3.861248 10.545587 1.082279 10.530569 3.398979 11.147219 2.156048 8.835131 4.943674 11.200166 0.000000 5.622252 8.724391 5.664328 6.799246 4.897595 6.171346 3.410493 8.437840 4.618414 7.000167 3.870002 9.183000 2.144839 9.268233 3.397127 10.546518 1.083255 10.616631 2.155240 11.196058 2.476837 8.945742 4.298835 11.185200 0.000000 8.724088 5.622254 6.171169 4.897490 6.799318 5.664363 8.437756 3.410497 7.000122 4.618412 9.182811 3.870004 9.268219 2.144837 10.546316 3.397125 10.616582 1.083255 11.195919 2.155240 8.945809 2.476828 11.184940 4.298833 11.307059 0.000000 4.838656 9.672232 6.146582 7.429308 6.084598 7.381152 3.890480 9.404974 5.366755 7.934371 3.389429 10.177226 3.391017 10.215129 2.143092 11.562286 2.155698 11.592653 1.083799 12.209172 4.292635 9.840887 2.478328 12.206964 2.491100 12.265678 0.000000 9.671963 4.838646 7.381053 6.084569 7.429413 6.146624 9.404973 3.890487 7.934369 5.366760 10.177122 3.389433 10.215228 3.391017 11.562197 2.143092 11.592742 2.155699 12.209171 1.083799 9.841064 4.292631 12.206815 2.478326 12.265832 2.491103 13.292317 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8402,-1.7098,1.5544;2.8404,1.71,1.5542;-.7547,-1.1263,-.6153;.5531,-1.2332,-.6;-.5532,1.2332,-.5999;.7547,1.1264,-.6152;-2.7466,.2535,-.3906;2.7466,-.2535,-.3906;-1.2807,.1066,-.5025;1.2806,-.1065,-.5026;-3.5429,-.5366,.4536;3.543,.5366,.4535;-3.3783,1.2387,-1.165;3.3782,-1.2389,-1.1649;-4.9246,-.3659,.4957;4.9246,.3658,.4957;-4.7559,1.408,-1.1318;4.7557,-1.4082,-1.1317;-5.5307,.5983,-.3032;5.5306,-.5986,-.3031;-2.764,1.8645,-1.8;2.7638,-1.8646,-1.7998;-5.513,-.9833,1.1619;5.5131,.9833,1.1618;-5.2218,2.167,-1.7485;5.2216,-2.1674,-1.7483;-6.607,.7202,-.2674;6.607,-.7206,-.2673; 0.7245461 0.1346065 0.1305915 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 9.99D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.89040716804 -1677.89040717 1 1.672618211756e+03 -7.189311251670e+03 2.218384744383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324062020 LenY= 11323786920 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. PT125.900S 2024-08-23T06:09:18.000 -101.56196 -101.56196 -14.39043 -14.39041 -14.38963 -14.38961 -10.28061 -10.28059 -10.25957 -10.25957 -10.22079 -10.22079 -10.20389 -10.20388 -10.20368 -10.20368 -10.20256 -10.20256 -10.19787 -10.19787 -9.47667 -9.47667 -7.24139 -7.24139 -7.23148 -7.23148 -7.23097 -7.23097 -1.10722 -1.01837 -0.93176 -0.91277 -0.89184 -0.85546 -0.85369 -0.80550 -0.77492 -0.76864 -0.75677 -0.75375 -0.71371 -0.64533 -0.63447 -0.63165 -0.62029 -0.59905 -0.55589 -0.55172 -0.50987 -0.50699 -0.49901 -0.49292 -0.47961 -0.46888 -0.46060 -0.44980 -0.44931 -0.42107 -0.41454 -0.40323 -0.39730 -0.39004 -0.38236 -0.38197 -0.37300 -0.36809 -0.35467 -0.34812 -0.34791 -0.33637 -0.32265 -0.31551 -0.29028 -0.27378 -0.26762 -0.26117 -0.24469 -0.11229 -0.09526 -0.04374 -0.03913 -0.03817 -0.01802 -0.00423 -0.00296 0.00434 0.01187 0.01768 0.02035 0.02510 0.03439 0.04083 0.04778 0.04833 0.04970 0.05424 0.05599 0.06209 0.06665 0.07050 0.07527 0.07924 0.08014 0.08294 0.09032 0.10209 0.10268 0.10662 0.10725 0.11194 0.11583 0.11665 0.11800 0.12773 0.13080 0.13196 0.13352 0.13830 0.13927 0.14482 0.14791 0.15501 0.15768 0.16034 0.16439 0.17102 0.17214 0.17852 0.18149 0.18163 0.18820 0.18864 0.19062 0.19279 0.19559 0.19806 0.20243 0.20333 0.20408 0.20861 0.20912 0.21082 0.21439 0.21563 0.22259 0.22414 0.22843 0.23071 0.23849 0.24006 0.24346 0.24452 0.24953 0.25011 0.25873 0.26175 0.26578 0.26609 0.27067 0.27210 0.27837 0.28676 0.29198 0.29310 0.29527 0.29946 0.30070 0.30343 0.30892 0.31313 0.31451 0.31553 0.31957 0.32216 0.32844 0.33744 0.34517 0.35255 0.35869 0.36895 0.37742 0.37761 0.39106 0.40054 0.41396 0.43386 0.43552 0.45020 0.46339 0.46349 0.46798 0.47426 0.48020 0.48644 0.48794 0.50838 0.50880 0.51922 0.52006 0.52671 0.52981 0.53476 0.53712 0.54325 0.55245 0.57466 0.57557 0.58150 0.58379 0.59017 0.59332 0.59512 0.61124 0.62278 0.62479 0.62810 0.63470 0.64201 0.64974 0.65034 0.65543 0.66158 0.67022 0.67398 0.67471 0.68030 0.68315 0.68915 0.69659 0.70761 0.71327 0.72345 0.73104 0.74109 0.75023 0.76554 0.76958 0.77280 0.78916 0.80654 0.80756 0.81717 0.81804 0.82666 0.82895 0.84351 0.84822 0.85325 0.85452 0.86649 0.87077 0.87183 0.87578 0.88648 0.88892 0.89214 0.89548 0.90025 0.90131 0.90324 0.91766 0.92261 0.93578 0.93688 0.95627 0.96124 0.96852 0.97101 0.97576 0.97722 0.99173 0.99330 1.00351 1.00938 1.02141 1.02722 1.02800 1.03430 1.04086 1.04839 1.06369 1.07549 1.08478 1.08990 1.10182 1.12534 1.12701 1.16777 1.17782 1.18612 1.19897 1.23630 1.25979 1.27764 1.27809 1.27885 1.29056 1.30160 1.30484 1.31730 1.32528 1.36672 1.37318 1.41377 1.46543 1.46582 1.47840 1.49066 1.49772 1.50805 1.51059 1.52107 1.52716 1.54888 1.55313 1.55674 1.56545 1.57842 1.58807 1.59583 1.61118 1.63024 1.63880 1.64916 1.65338 1.66573 1.67347 1.68879 1.69202 1.71225 1.72318 1.72919 1.73288 1.74060 1.74945 1.78431 1.79167 1.81340 1.82727 1.85098 1.87071 1.88262 1.88677 1.88941 1.90200 1.90469 1.92026 1.92366 1.92632 1.94903 1.95069 1.97342 1.97756 1.98505 1.98614 1.99634 2.00912 2.01737 2.03198 2.04131 2.05783 2.06557 2.15633 2.17153 2.17629 2.22849 2.24405 2.24627 2.26894 2.29090 2.29267 2.31763 2.31871 2.32239 2.33456 2.34240 2.36580 2.37600 2.38155 2.39528 2.40364 2.42559 2.43294 2.43965 2.48142 2.49847 2.52903 2.55263 2.55671 2.56239 2.57248 2.58548 2.59099 2.63924 2.64705 2.65956 2.66441 2.67561 2.67946 2.68659 2.71329 2.71333 2.73258 2.74290 2.74553 2.74948 2.75683 2.77063 2.77149 2.78763 2.78880 2.80400 2.80922 2.81542 2.81640 2.83797 2.84197 2.84562 2.86727 2.88018 2.88899 2.90270 2.92163 2.98057 2.98573 3.04648 3.06306 3.06559 3.06939 3.15909 3.17472 3.18397 3.20528 3.21730 3.23348 3.31343 3.32972 3.35135 3.37919 3.38971 3.38978 3.46878 3.51344 3.51628 3.54067 3.54294 3.62141 3.62699 3.65317 3.79443 3.81179 3.81494 3.84121 3.95489 3.98629 3.99778 4.01030 4.01603 4.04692 4.05644 4.06722 4.12666 4.13097 4.16238 4.25474 4.52028 4.52740 4.56527 4.64773 4.81892 4.81975 5.25707 5.68560 9.80226 9.81145 23.49212 23.55731 23.81084 23.86820 23.88696 23.89813 23.93624 23.94759 24.01663 24.02182 24.06835 24.06913 24.16227 24.16269 25.84979 25.87982 26.24128 26.28195 26.66879 26.70375 35.40074 35.56879 35.58051 35.59367 215.79900 215.80940 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.465089 0.465111 0.231349 0.036050 0.036086 0.231269 0.436628 0.436634 -0.558627 -0.558696 -0.164404 -0.164284 -0.028021 -0.028049 -0.513186 -0.513236 -0.243079 -0.243090 -0.233036 -0.233048 0.145036 0.145036 0.151599 0.151600 0.135932 0.135931 0.138704 0.138704 -0.00000 -0.0001 -0.0005 -1.2344 1.2344 -91.1130 -135.4874 -127.0838 -10.2115 0.0007 -0.0002 26.7817 -17.5927 -9.1890 -10.2115 0.0007 -0.0002 -0.0057 -0.0020 7.6199 0.0038 -0.0068 -7.8236 -0.0027 0.0012 -0.0301 28.6159 -7605.8998 -1160.4694 -853.7567 -158.4444 0.0243 9.9356 0.0075 0.0048 -0.0053 -1712.4143 -1705.4033 -301.7961 -0.0094 -0.0054 -21.9642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Clofentezine CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.8904072 RMSD=5.680e-09 Dipole=-0.000185,-0.3125942,-0.371684 Quadrupole=20.6079208,-10.9000591,-9.7078617,-4.4810193,3.7549139,3.420581 PG=C01 [X(C14H8Cl2N4)] 0 -2.7473682927 -0.1709114738 2.678944076 0 2.7487087598 2.667394206 0.2911056329 0 -0.6955211952 -1.0385220222 0.5731394107 0 0.6161250374 -1.0588081314 0.6096351399 0 -0.6163997103 0.7832821889 -0.9378256951 0 0.6953177291 0.74327639 -0.924790791 0 -2.7560886514 0.0824626365 -0.0746077769 0 2.7559879702 -0.0887038191 0.0669197951 0 -1.2845332797 -0.0440854336 -0.1150730919 0 1.284368443 -0.1060978582 -0.0640664416 0 -3.5101711738 -0.0098283836 1.1060399391 0 3.5106843868 1.0898563936 0.1788380529 0 -3.4381926809 0.3126111071 -1.2792371183 0 3.4375207045 -1.3152922651 0.0860599091 0 -4.8987882167 0.0932657204 1.0749915275 0 4.8993189319 1.0408632215 0.2744713097 0 -4.8226138668 0.4090577041 -1.3163681263 0 4.8219533301 -1.3691271365 0.1740924257 0 -5.5542661273 0.2926105248 -0.1358113207 0 5.5542079284 -0.186492795 0.2622219199 0 -2.8572801368 0.4066904863 -2.1879593729 0 2.8561527394 -2.2263742678 0.0226152916 0 -5.4542996712 0.0266365236 2.00143369 0 5.4553116764 1.9646862248 0.3680161333 0 -5.327377232 0.5742635341 -2.2604880066 0 5.3262571251 -2.3278341316 0.1741564809 0 -6.6354474296 0.3664129468 -0.1506703119 0 6.6354051942 -0.2143443056 0.3319168888 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H8Cl2N4)] 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7474,-.1709,2.6789;2.7487,2.6674,.2911;-.6955,-1.0385,.5731;.6161,-1.0588,.6096;-.6164,.7833,-.9378;.6953,.7433,-.9248;-2.7561,.0825,-.0746;2.756,-.0887,.0669;-1.2845,-.0441,-.1151;1.2844,-.1061,-.0641;-3.5102,-.0098,1.106;3.5107,1.0899,.1788;-3.4382,.3126,-1.2792;3.4375,-1.3153,.0861;-4.8988,.0933,1.075;4.8993,1.0409,.2745;-4.8226,.4091,-1.3164;4.822,-1.3691,.1741;-5.5543,.2926,-.1358;5.5542,-.1865,.2622;-2.8573,.4067,-2.188;2.8562,-2.2264,.0226;-5.4543,.0266,2.0014;5.4553,1.9647,.368;-5.3274,.5743,-2.2605;5.3263,-2.3278,.1742;-6.6354,.3664,-.1507;6.6354,-.2143,.3319; oldchk=opt-b3lyp-pople.chk #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 Clofentezine CONF3 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 524 A 504 A 504 818 524 77 77 1620.4452274216 28 28 28 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 -0.0273390589 0.000000 6.630582 0.000000 3.065491 5.067157 0.000000 4.047652 4.305108 1.312311 0.000000 4.304943 4.047728 2.368174 2.703155 0.000000 5.067024 3.065461 2.711648 2.368173 1.312392 0.000000 2.765198 6.092488 2.433541 3.625260 2.411340 3.615479 0.000000 6.092320 2.765210 3.615429 2.411360 3.625310 2.433525 5.516549 0.000000 3.156343 4.876899 1.345168 2.273184 1.344567 2.279340 1.477541 4.044864 0.000000 4.876803 3.156374 2.279344 1.344649 2.273185 1.345089 4.044868 1.477540 2.570156 0.000000 1.755518 6.856035 3.043756 4.286385 3.630472 4.730494 1.403954 6.352223 2.538849 4.936196 0.000000 6.855894 1.755516 4.730500 3.630540 4.286461 3.043748 6.352285 1.403957 4.936225 2.538856 7.166688 0.000000 4.047003 6.803582 3.574788 4.678260 2.881078 4.170973 1.403341 6.351462 2.474017 4.894338 2.408048 7.142618 0.000000 6.803345 4.047011 4.170837 2.881005 4.678315 3.574801 6.351404 1.403343 4.894304 2.474016 7.142480 2.408049 7.196495 0.000000 2.696491 8.107085 4.381809 5.653149 4.781883 5.976258 2.431637 7.723012 3.807618 6.290360 1.392785 8.515604 2.779180 8.512113 0.000000 8.106893 2.696480 5.976226 4.781914 5.653244 4.381828 7.723060 2.431639 6.290380 3.807623 8.515573 1.392786 8.512254 2.779176 9.876319 0.000000 4.539331 8.062815 4.764307 5.953486 4.239761 5.541895 2.432932 7.719874 3.763836 6.255308 2.786760 8.493703 1.388273 8.553947 2.413323 9.871470 0.000000 8.062545 4.539333 5.541756 4.239692 5.953563 4.764338 7.719824 2.432937 6.255280 3.763837 8.493557 2.786763 8.553971 1.388273 9.871324 2.413320 9.919732 0.000000 4.002046 8.646459 5.087428 6.360483 5.026580 6.315290 2.806725 8.321468 4.283038 6.850623 2.410807 9.105379 2.405325 9.137112 1.391198 10.488358 1.393768 10.513008 0.000000 8.646211 4.002041 6.315199 5.026559 6.360580 5.087463 8.321467 2.806731 6.850621 4.283043 9.105285 2.410811 9.137202 2.405325 10.488279 1.391198 10.513090 1.393767 11.125923 0.000000 4.902291 6.533273 3.792823 4.694546 2.593492 3.785477 2.140472 6.069487 2.640755 4.682641 3.383812 6.827841 1.082629 6.910927 3.861715 8.162755 2.149933 8.228210 3.390879 8.781138 0.000000 6.533028 4.902306 3.785295 2.593362 4.694582 3.792837 6.069385 2.140474 4.682587 2.640756 6.827662 3.383815 6.910865 1.082628 8.162557 3.861710 8.228112 2.149928 8.780975 3.390874 6.668057 0.000000 2.797414 8.785680 5.081393 6.321815 5.711132 6.847931 3.404909 8.435904 4.676703 7.049366 2.140723 9.209953 3.861252 9.194232 1.082279 10.545543 3.398982 10.530371 2.156050 11.147086 4.943679 8.834897 0.000000 8.785506 2.797394 6.847925 5.711184 6.321916 5.081411 8.435981 3.404911 7.049401 4.676709 9.209955 2.140722 9.194412 3.861248 10.545587 1.082279 10.530569 3.398979 11.147219 2.156048 8.835131 4.943674 11.200166 0.000000 5.622252 8.724391 5.664328 6.799246 4.897595 6.171346 3.410493 8.437840 4.618414 7.000167 3.870002 9.183000 2.144839 9.268233 3.397127 10.546518 1.083255 10.616631 2.155240 11.196058 2.476837 8.945742 4.298835 11.185200 0.000000 8.724088 5.622254 6.171169 4.897490 6.799318 5.664363 8.437756 3.410497 7.000122 4.618412 9.182811 3.870004 9.268219 2.144837 10.546316 3.397125 10.616582 1.083255 11.195919 2.155240 8.945809 2.476828 11.184940 4.298833 11.307059 0.000000 4.838656 9.672232 6.146582 7.429308 6.084598 7.381152 3.890480 9.404974 5.366755 7.934371 3.389429 10.177226 3.391017 10.215129 2.143092 11.562286 2.155698 11.592653 1.083799 12.209172 4.292635 9.840887 2.478328 12.206964 2.491100 12.265678 0.000000 9.671963 4.838646 7.381053 6.084569 7.429413 6.146624 9.404973 3.890487 7.934369 5.366760 10.177122 3.389433 10.215228 3.391017 11.562197 2.143092 11.592742 2.155699 12.209171 1.083799 9.841064 4.292631 12.206815 2.478326 12.265832 2.491103 13.292317 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8402,-1.7098,1.5544;2.8404,1.71,1.5542;-.7547,-1.1263,-.6153;.5531,-1.2332,-.6;-.5532,1.2332,-.5999;.7547,1.1264,-.6152;-2.7466,.2535,-.3906;2.7466,-.2535,-.3906;-1.2807,.1066,-.5025;1.2806,-.1065,-.5026;-3.5429,-.5366,.4536;3.543,.5366,.4535;-3.3783,1.2387,-1.165;3.3782,-1.2389,-1.1649;-4.9246,-.3659,.4957;4.9246,.3658,.4957;-4.7559,1.408,-1.1318;4.7557,-1.4082,-1.1317;-5.5307,.5983,-.3032;5.5306,-.5986,-.3031;-2.764,1.8645,-1.8;2.7638,-1.8646,-1.7998;-5.513,-.9833,1.1619;5.5131,.9833,1.1618;-5.2218,2.167,-1.7485;5.2216,-2.1674,-1.7483;-6.607,.7202,-.2674;6.607,-.7206,-.2673; 0.7245461 0.1346065 0.1305915 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 9.99D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.89040716805 -1677.89040717 1 1.672618211756e+03 -7.189311251670e+03 2.218384744383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324062020 LenY= 11323786920 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 2.2005 563.44 0.0035 0.000 77 78 0.70462 -1677.80954048 2 Singlet-A 2.9028 427.12 0.0002 0.000 77 79 0.69738 3 Singlet-A 3.3884 365.91 0.0027 0.000 76 78 0.70368 4 Singlet-A 3.5389 350.34 0.0001 0.000 75 78 0.70195 5 Singlet-A 3.7558 330.11 0.0038 0.000 74 78 0.70121 6 Singlet-A 3.9277 315.66 0.2752 0.000 76 79 0.69202 7 Singlet-A 4.0619 305.24 0.0154 0.000 75 79 0.68813 8 Singlet-A 4.1194 300.97 0.0001 0.000 73 78 0.69968 9 Singlet-A 4.2840 289.41 0.3503 0.000 74 79 0.68262 10 Singlet-A 4.5683 271.40 0.0105 0.000 68 78 0.13317 70 78 0.28662 72 78 0.48129 77 80 0.39275 PT7354.100S 2024-08-23T06:24:42.000 -101.56196 -101.56196 -14.39043 -14.39041 -14.38963 -14.38961 -10.28061 -10.28059 -10.25957 -10.25957 -10.22079 -10.22079 -10.20389 -10.20388 -10.20368 -10.20368 -10.20256 -10.20256 -10.19787 -10.19787 -9.47667 -9.47667 -7.24139 -7.24139 -7.23148 -7.23148 -7.23097 -7.23097 -1.10722 -1.01837 -0.93176 -0.91277 -0.89184 -0.85546 -0.85369 -0.80550 -0.77492 -0.76864 -0.75677 -0.75375 -0.71371 -0.64533 -0.63447 -0.63165 -0.62029 -0.59905 -0.55589 -0.55172 -0.50987 -0.50699 -0.49901 -0.49292 -0.47961 -0.46888 -0.46060 -0.44980 -0.44931 -0.42107 -0.41454 -0.40323 -0.39730 -0.39004 -0.38236 -0.38197 -0.37300 -0.36809 -0.35467 -0.34812 -0.34791 -0.33637 -0.32265 -0.31551 -0.29028 -0.27378 -0.26762 -0.26117 -0.24469 -0.11229 -0.09526 -0.04374 -0.03913 -0.03817 -0.01802 -0.00423 -0.00296 0.00434 0.01187 0.01768 0.02035 0.02510 0.03439 0.04083 0.04778 0.04833 0.04970 0.05424 0.05599 0.06209 0.06665 0.07050 0.07527 0.07924 0.08014 0.08294 0.09032 0.10209 0.10268 0.10662 0.10725 0.11194 0.11583 0.11665 0.11800 0.12773 0.13080 0.13196 0.13352 0.13830 0.13927 0.14482 0.14791 0.15501 0.15768 0.16034 0.16439 0.17102 0.17214 0.17852 0.18149 0.18163 0.18820 0.18864 0.19062 0.19279 0.19559 0.19806 0.20243 0.20333 0.20408 0.20861 0.20912 0.21082 0.21439 0.21563 0.22259 0.22414 0.22843 0.23071 0.23849 0.24006 0.24346 0.24452 0.24953 0.25011 0.25873 0.26175 0.26578 0.26609 0.27067 0.27210 0.27837 0.28676 0.29198 0.29310 0.29527 0.29946 0.30070 0.30343 0.30892 0.31313 0.31451 0.31553 0.31957 0.32216 0.32844 0.33744 0.34517 0.35255 0.35869 0.36895 0.37742 0.37761 0.39106 0.40054 0.41396 0.43386 0.43552 0.45020 0.46339 0.46349 0.46798 0.47426 0.48020 0.48644 0.48794 0.50838 0.50880 0.51922 0.52006 0.52671 0.52981 0.53476 0.53712 0.54325 0.55245 0.57466 0.57557 0.58150 0.58379 0.59017 0.59332 0.59512 0.61124 0.62278 0.62479 0.62810 0.63470 0.64201 0.64974 0.65034 0.65543 0.66158 0.67022 0.67398 0.67471 0.68030 0.68315 0.68915 0.69659 0.70761 0.71327 0.72345 0.73104 0.74109 0.75023 0.76554 0.76958 0.77280 0.78916 0.80654 0.80756 0.81717 0.81804 0.82666 0.82895 0.84351 0.84822 0.85325 0.85452 0.86649 0.87077 0.87183 0.87578 0.88648 0.88892 0.89214 0.89548 0.90025 0.90131 0.90324 0.91766 0.92261 0.93578 0.93688 0.95627 0.96124 0.96852 0.97101 0.97576 0.97722 0.99173 0.99330 1.00351 1.00938 1.02141 1.02722 1.02800 1.03430 1.04086 1.04839 1.06369 1.07549 1.08478 1.08990 1.10182 1.12534 1.12701 1.16777 1.17782 1.18612 1.19897 1.23630 1.25979 1.27764 1.27809 1.27885 1.29056 1.30160 1.30484 1.31730 1.32528 1.36672 1.37318 1.41377 1.46543 1.46582 1.47840 1.49066 1.49772 1.50805 1.51059 1.52107 1.52716 1.54888 1.55313 1.55674 1.56545 1.57842 1.58807 1.59583 1.61118 1.63024 1.63880 1.64916 1.65338 1.66573 1.67347 1.68879 1.69202 1.71225 1.72318 1.72919 1.73288 1.74060 1.74945 1.78431 1.79167 1.81340 1.82727 1.85098 1.87071 1.88262 1.88677 1.88941 1.90200 1.90469 1.92026 1.92366 1.92632 1.94903 1.95069 1.97342 1.97756 1.98505 1.98614 1.99634 2.00912 2.01737 2.03198 2.04131 2.05783 2.06557 2.15633 2.17153 2.17629 2.22849 2.24405 2.24627 2.26894 2.29090 2.29267 2.31763 2.31871 2.32239 2.33456 2.34240 2.36580 2.37600 2.38155 2.39528 2.40364 2.42559 2.43294 2.43965 2.48142 2.49847 2.52903 2.55263 2.55671 2.56239 2.57248 2.58548 2.59099 2.63924 2.64705 2.65956 2.66441 2.67561 2.67946 2.68659 2.71329 2.71333 2.73258 2.74290 2.74553 2.74948 2.75683 2.77063 2.77149 2.78763 2.78880 2.80400 2.80922 2.81542 2.81640 2.83797 2.84197 2.84562 2.86727 2.88018 2.88899 2.90270 2.92163 2.98057 2.98573 3.04648 3.06306 3.06559 3.06939 3.15909 3.17472 3.18397 3.20528 3.21730 3.23348 3.31343 3.32972 3.35135 3.37919 3.38971 3.38978 3.46878 3.51344 3.51628 3.54067 3.54294 3.62141 3.62699 3.65317 3.79443 3.81179 3.81494 3.84121 3.95489 3.98629 3.99778 4.01030 4.01603 4.04692 4.05644 4.06722 4.12666 4.13097 4.16238 4.25474 4.52028 4.52740 4.56527 4.64773 4.81892 4.81975 5.25707 5.68560 9.80226 9.81145 23.49212 23.55731 23.81084 23.86820 23.88696 23.89813 23.93624 23.94759 24.01663 24.02182 24.06835 24.06913 24.16227 24.16269 25.84979 25.87982 26.24128 26.28195 26.66879 26.70375 35.40074 35.56879 35.58051 35.59367 215.79900 215.80940 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.465089 0.465111 0.231349 0.036050 0.036086 0.231269 0.436628 0.436634 -0.558627 -0.558696 -0.164404 -0.164284 -0.028021 -0.028049 -0.513186 -0.513236 -0.243079 -0.243090 -0.233036 -0.233048 0.145036 0.145036 0.151599 0.151600 0.135932 0.135931 0.138704 0.138704 -0.00000 -0.0001 -0.0005 -1.2344 1.2344 -91.1130 -135.4874 -127.0838 -10.2115 0.0007 -0.0002 26.7817 -17.5927 -9.1890 -10.2115 0.0007 -0.0002 -0.0057 -0.0020 7.6199 0.0038 -0.0068 -7.8236 -0.0027 0.0012 -0.0301 28.6159 -7605.8998 -1160.4694 -853.7567 -158.4444 0.0243 9.9356 0.0075 0.0048 -0.0053 -1712.4143 -1705.4033 -301.7961 -0.0094 -0.0054 -21.9642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Clofentezine CONF3gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.8904072 RMSD=6.091e-09 PG=C01 [X(C14H8Cl2N4)] 0 -2.7473682927 -0.1709114738 2.678944076 0 2.7487087598 2.667394206 0.2911056329 0 -0.6955211952 -1.0385220222 0.5731394107 0 0.6161250374 -1.0588081314 0.6096351399 0 -0.6163997103 0.7832821889 -0.9378256951 0 0.6953177291 0.74327639 -0.924790791 0 -2.7560886514 0.0824626365 -0.0746077769 0 2.7559879702 -0.0887038191 0.0669197951 0 -1.2845332797 -0.0440854336 -0.1150730919 0 1.284368443 -0.1060978582 -0.0640664416 0 -3.5101711738 -0.0098283836 1.1060399391 0 3.5106843868 1.0898563936 0.1788380529 0 -3.4381926809 0.3126111071 -1.2792371183 0 3.4375207045 -1.3152922651 0.0860599091 0 -4.8987882167 0.0932657204 1.0749915275 0 4.8993189319 1.0408632215 0.2744713097 0 -4.8226138668 0.4090577041 -1.3163681263 0 4.8219533301 -1.3691271365 0.1740924257 0 -5.5542661273 0.2926105248 -0.1358113207 0 5.5542079284 -0.186492795 0.2622219199 0 -2.8572801368 0.4066904863 -2.1879593729 0 2.8561527394 -2.2263742678 0.0226152916 0 -5.4542996712 0.0266365236 2.00143369 0 5.4553116764 1.9646862248 0.3680161333 0 -5.327377232 0.5742635341 -2.2604880066 0 5.3262571251 -2.3278341316 0.1741564809 0 -6.6354474296 0.3664129468 -0.1506703119 0 6.6354051942 -0.2143443056 0.3319168888 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H8Cl2N4)] 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7474,-.1709,2.6789;2.7487,2.6674,.2911;-.6955,-1.0385,.5731;.6161,-1.0588,.6096;-.6164,.7833,-.9378;.6953,.7433,-.9248;-2.7561,.0825,-.0746;2.756,-.0887,.0669;-1.2845,-.0441,-.1151;1.2844,-.1061,-.0641;-3.5102,-.0098,1.106;3.5107,1.0899,.1788;-3.4382,.3126,-1.2792;3.4375,-1.3153,.0861;-4.8988,.0933,1.075;4.8993,1.0409,.2745;-4.8226,.4091,-1.3164;4.822,-1.3691,.1741;-5.5543,.2926,-.1358;5.5542,-.1865,.2622;-2.8573,.4067,-2.188;2.8562,-2.2264,.0226;-5.4543,.0266,2.0014;5.4553,1.9647,.368;-5.3274,.5743,-2.2605;5.3263,-2.3278,.1742;-6.6354,.3664,-.1507;6.6354,-.2143,.3319; oldchk=opt-b3lyp-pople.chk #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 Clofentezine CONF3 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 988 A 868 A 868 1282 988 77 77 1620.4452274216 28 28 28 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 -0.0273390589 0.000000 6.630582 0.000000 3.065491 5.067157 0.000000 4.047652 4.305108 1.312311 0.000000 4.304943 4.047728 2.368174 2.703155 0.000000 5.067024 3.065461 2.711648 2.368173 1.312392 0.000000 2.765198 6.092488 2.433541 3.625260 2.411340 3.615479 0.000000 6.092320 2.765210 3.615429 2.411360 3.625310 2.433525 5.516549 0.000000 3.156343 4.876899 1.345168 2.273184 1.344567 2.279340 1.477541 4.044864 0.000000 4.876803 3.156374 2.279344 1.344649 2.273185 1.345089 4.044868 1.477540 2.570156 0.000000 1.755518 6.856035 3.043756 4.286385 3.630472 4.730494 1.403954 6.352223 2.538849 4.936196 0.000000 6.855894 1.755516 4.730500 3.630540 4.286461 3.043748 6.352285 1.403957 4.936225 2.538856 7.166688 0.000000 4.047003 6.803582 3.574788 4.678260 2.881078 4.170973 1.403341 6.351462 2.474017 4.894338 2.408048 7.142618 0.000000 6.803345 4.047011 4.170837 2.881005 4.678315 3.574801 6.351404 1.403343 4.894304 2.474016 7.142480 2.408049 7.196495 0.000000 2.696491 8.107085 4.381809 5.653149 4.781883 5.976258 2.431637 7.723012 3.807618 6.290360 1.392785 8.515604 2.779180 8.512113 0.000000 8.106893 2.696480 5.976226 4.781914 5.653244 4.381828 7.723060 2.431639 6.290380 3.807623 8.515573 1.392786 8.512254 2.779176 9.876319 0.000000 4.539331 8.062815 4.764307 5.953486 4.239761 5.541895 2.432932 7.719874 3.763836 6.255308 2.786760 8.493703 1.388273 8.553947 2.413323 9.871470 0.000000 8.062545 4.539333 5.541756 4.239692 5.953563 4.764338 7.719824 2.432937 6.255280 3.763837 8.493557 2.786763 8.553971 1.388273 9.871324 2.413320 9.919732 0.000000 4.002046 8.646459 5.087428 6.360483 5.026580 6.315290 2.806725 8.321468 4.283038 6.850623 2.410807 9.105379 2.405325 9.137112 1.391198 10.488358 1.393768 10.513008 0.000000 8.646211 4.002041 6.315199 5.026559 6.360580 5.087463 8.321467 2.806731 6.850621 4.283043 9.105285 2.410811 9.137202 2.405325 10.488279 1.391198 10.513090 1.393767 11.125923 0.000000 4.902291 6.533273 3.792823 4.694546 2.593492 3.785477 2.140472 6.069487 2.640755 4.682641 3.383812 6.827841 1.082629 6.910927 3.861715 8.162755 2.149933 8.228210 3.390879 8.781138 0.000000 6.533028 4.902306 3.785295 2.593362 4.694582 3.792837 6.069385 2.140474 4.682587 2.640756 6.827662 3.383815 6.910865 1.082628 8.162557 3.861710 8.228112 2.149928 8.780975 3.390874 6.668057 0.000000 2.797414 8.785680 5.081393 6.321815 5.711132 6.847931 3.404909 8.435904 4.676703 7.049366 2.140723 9.209953 3.861252 9.194232 1.082279 10.545543 3.398982 10.530371 2.156050 11.147086 4.943679 8.834897 0.000000 8.785506 2.797394 6.847925 5.711184 6.321916 5.081411 8.435981 3.404911 7.049401 4.676709 9.209955 2.140722 9.194412 3.861248 10.545587 1.082279 10.530569 3.398979 11.147219 2.156048 8.835131 4.943674 11.200166 0.000000 5.622252 8.724391 5.664328 6.799246 4.897595 6.171346 3.410493 8.437840 4.618414 7.000167 3.870002 9.183000 2.144839 9.268233 3.397127 10.546518 1.083255 10.616631 2.155240 11.196058 2.476837 8.945742 4.298835 11.185200 0.000000 8.724088 5.622254 6.171169 4.897490 6.799318 5.664363 8.437756 3.410497 7.000122 4.618412 9.182811 3.870004 9.268219 2.144837 10.546316 3.397125 10.616582 1.083255 11.195919 2.155240 8.945809 2.476828 11.184940 4.298833 11.307059 0.000000 4.838656 9.672232 6.146582 7.429308 6.084598 7.381152 3.890480 9.404974 5.366755 7.934371 3.389429 10.177226 3.391017 10.215129 2.143092 11.562286 2.155698 11.592653 1.083799 12.209172 4.292635 9.840887 2.478328 12.206964 2.491100 12.265678 0.000000 9.671963 4.838646 7.381053 6.084569 7.429413 6.146624 9.404973 3.890487 7.934369 5.366760 10.177122 3.389433 10.215228 3.391017 11.562197 2.143092 11.592742 2.155699 12.209171 1.083799 9.841064 4.292631 12.206815 2.478326 12.265832 2.491103 13.292317 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8402,-1.7098,1.5544;2.8404,1.71,1.5542;-.7547,-1.1263,-.6153;.5531,-1.2332,-.6;-.5532,1.2332,-.5999;.7547,1.1264,-.6152;-2.7466,.2535,-.3906;2.7466,-.2535,-.3906;-1.2807,.1066,-.5025;1.2806,-.1065,-.5026;-3.5429,-.5366,.4536;3.543,.5366,.4535;-3.3783,1.2387,-1.165;3.3782,-1.2389,-1.1649;-4.9246,-.3659,.4957;4.9246,.3658,.4957;-4.7559,1.408,-1.1318;4.7557,-1.4082,-1.1317;-5.5307,.5983,-.3032;5.5306,-.5986,-.3031;-2.764,1.8645,-1.8;2.7638,-1.8646,-1.7998;-5.513,-.9833,1.1619;5.5131,.9833,1.1618;-5.2218,2.167,-1.7485;5.2216,-2.1674,-1.7483;-6.607,.7202,-.2674;6.607,-.7206,-.2673; 0.7245461 0.1346065 0.1305915 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= 868 RedAO= T EigKep= 1.22D-06 NBF= 868 NBsUse= 864 1.00D-06 EigRej= 9.55D-07 NBFU= 864 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= 947 947 947 947 947 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.89299140593 -1677.95576766401 -0.062776258084 -1677.95557996298 0.000187701030 -1677.95623049078 -0.000650527797 -1677.95628793638 -0.000057445596 -1677.95629308635 -0.000005149969 -1677.95629368552 -0.000000599169 -1677.95629371779 -0.000000032272 -1677.95629372092 -0.000000003128 -1677.95629372134 -0.000000000426 -1677.95629372128 0.000000000057 -1677.95629372155 -0.000000000262 -1677.95629372 12 1.672290791770e+03 -7.189440109086e+03 2.218775135231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322651956 LenY= 11321674824 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. PT8113.500S 2024-08-23T06:41:41.000 -101.55998 -101.55998 -14.38802 -14.38802 -14.38733 -14.38732 -10.27731 -10.27730 -10.25747 -10.25747 -10.21881 -10.21881 -10.20216 -10.20216 -10.20183 -10.20183 -10.20064 -10.20064 -10.19618 -10.19618 -9.47481 -9.47480 -7.23878 -7.23878 -7.23003 -7.23003 -7.22951 -7.22950 -1.10119 -1.01306 -0.92801 -0.90971 -0.88800 -0.85286 -0.85116 -0.80286 -0.77249 -0.76490 -0.75454 -0.75166 -0.71056 -0.64294 -0.63213 -0.62920 -0.61809 -0.59573 -0.55359 -0.54947 -0.50749 -0.50493 -0.49688 -0.49066 -0.47731 -0.46706 -0.45847 -0.44779 -0.44727 -0.42037 -0.41403 -0.40146 -0.39535 -0.38792 -0.38050 -0.38006 -0.37181 -0.36637 -0.35351 -0.34761 -0.34664 -0.33514 -0.32161 -0.31446 -0.28971 -0.27310 -0.26706 -0.26031 -0.24372 -0.11048 -0.09382 -0.04381 -0.03971 -0.03874 -0.01757 -0.00589 -0.00393 0.00377 0.01058 0.01677 0.01890 0.02278 0.03241 0.03933 0.04512 0.04715 0.04821 0.05227 0.05435 0.06096 0.06745 0.06946 0.07393 0.07784 0.07887 0.08072 0.09109 0.09919 0.10139 0.10389 0.10391 0.10979 0.11379 0.11416 0.11701 0.12751 0.12884 0.13022 0.13162 0.13570 0.13653 0.14121 0.14501 0.15110 0.15353 0.15582 0.16023 0.16719 0.16871 0.17289 0.17500 0.17521 0.18037 0.18347 0.18418 0.18523 0.18859 0.19298 0.19538 0.19679 0.19857 0.20017 0.20255 0.20531 0.20835 0.20869 0.21591 0.21787 0.22058 0.22917 0.23165 0.23201 0.23387 0.23657 0.23807 0.23992 0.24989 0.25010 0.25757 0.25764 0.26154 0.26386 0.26755 0.27380 0.27563 0.27920 0.27962 0.28699 0.28714 0.29180 0.29554 0.29683 0.29998 0.30078 0.30394 0.30701 0.31168 0.31698 0.32543 0.32734 0.33973 0.34054 0.34902 0.35326 0.36012 0.36264 0.36750 0.37117 0.37281 0.37329 0.37820 0.38029 0.39103 0.39370 0.40283 0.40968 0.41458 0.41835 0.41877 0.42350 0.42797 0.42927 0.43095 0.43443 0.43830 0.44313 0.44344 0.45261 0.45527 0.45923 0.46694 0.46777 0.46854 0.47107 0.47469 0.47790 0.49312 0.50528 0.50960 0.51288 0.51993 0.52446 0.52490 0.52854 0.53184 0.53594 0.54142 0.54420 0.54486 0.54836 0.55341 0.55783 0.56162 0.56386 0.56768 0.56884 0.57001 0.57973 0.57993 0.58567 0.58857 0.59647 0.59877 0.60199 0.60241 0.60566 0.60989 0.61200 0.61362 0.61505 0.62343 0.63051 0.63163 0.63506 0.64502 0.65027 0.65214 0.65617 0.66743 0.67290 0.68267 0.68647 0.68783 0.69828 0.70523 0.71007 0.71978 0.72034 0.72889 0.73253 0.73552 0.73564 0.74101 0.75383 0.76056 0.76338 0.76822 0.77406 0.77696 0.77787 0.78454 0.79440 0.80023 0.80724 0.81450 0.82125 0.83264 0.83453 0.83921 0.83930 0.84712 0.85057 0.85272 0.87523 0.88803 0.89452 0.89979 0.90439 0.90811 0.93367 0.93691 0.94157 0.94216 0.94598 0.96500 0.96687 0.97037 0.97989 0.98307 0.98653 0.98818 1.00481 1.00980 1.02319 1.02373 1.03481 1.04440 1.05562 1.06201 1.06432 1.07726 1.08371 1.08572 1.09479 1.09652 1.10619 1.11318 1.12507 1.12554 1.12915 1.13076 1.13739 1.14185 1.14578 1.14805 1.15421 1.15584 1.15782 1.16358 1.16937 1.17434 1.17579 1.17823 1.18245 1.18902 1.19572 1.20832 1.20878 1.21552 1.22081 1.23112 1.23250 1.23458 1.23569 1.24184 1.24595 1.25309 1.25329 1.26202 1.26275 1.27204 1.28036 1.28232 1.28450 1.29057 1.29811 1.30081 1.31294 1.31722 1.31822 1.32150 1.32817 1.32972 1.34443 1.35165 1.35289 1.36200 1.36700 1.37456 1.37823 1.37838 1.39043 1.39207 1.39935 1.39945 1.40334 1.41455 1.42073 1.42299 1.42658 1.43230 1.45104 1.45300 1.46383 1.46488 1.48454 1.48595 1.48950 1.49410 1.50262 1.50808 1.52197 1.53925 1.54206 1.56316 1.56567 1.57917 1.59100 1.59559 1.60239 1.60882 1.61204 1.62779 1.63416 1.63481 1.65602 1.65897 1.67287 1.67856 1.68878 1.69040 1.69739 1.71400 1.71696 1.72782 1.73530 1.74240 1.75930 1.76638 1.79204 1.82426 1.85382 1.85408 1.87765 1.88132 1.90209 1.90831 1.91735 1.92072 1.93724 1.93904 1.94487 1.94828 1.96324 1.98080 1.99185 1.99458 2.00124 2.01536 2.01859 2.01938 2.02434 2.03625 2.04961 2.06490 2.06734 2.07165 2.08280 2.08904 2.09827 2.09891 2.12660 2.13722 2.14991 2.15618 2.17047 2.17151 2.18952 2.20113 2.20191 2.22934 2.22999 2.24093 2.26280 2.26651 2.27002 2.28870 2.29425 2.32457 2.33626 2.34418 2.35556 2.36615 2.37044 2.38190 2.38331 2.38498 2.39526 2.40563 2.41558 2.42636 2.43446 2.45127 2.45669 2.47043 2.48541 2.49565 2.49590 2.53541 2.54718 2.55454 2.55745 2.58288 2.60372 2.61009 2.61681 2.62198 2.62496 2.64025 2.64725 2.66073 2.66095 2.66506 2.68424 2.69460 2.70968 2.72905 2.74519 2.75555 2.75671 2.75685 2.77887 2.77969 2.78393 2.79639 2.80715 2.82324 2.82468 2.83348 2.83959 2.84379 2.84675 2.86176 2.86413 2.87113 2.87796 2.89420 2.90068 2.90408 2.90853 2.91632 2.92207 2.93209 2.94980 2.96136 2.96307 2.97584 2.98984 2.99485 3.02206 3.02543 3.03454 3.04023 3.05029 3.05236 3.06038 3.08135 3.10479 3.11356 3.11663 3.13076 3.13887 3.15550 3.17243 3.17893 3.19436 3.19720 3.21871 3.22820 3.23035 3.23474 3.24098 3.24337 3.26107 3.26586 3.27055 3.28445 3.29909 3.30019 3.31348 3.31869 3.34299 3.34701 3.35368 3.35748 3.35820 3.36506 3.37418 3.39443 3.40665 3.41023 3.43079 3.43222 3.44449 3.45304 3.45634 3.48265 3.49067 3.49496 3.49576 3.52512 3.53395 3.54802 3.55385 3.56131 3.57644 3.59375 3.59590 3.59911 3.61097 3.62406 3.63911 3.64282 3.67060 3.67783 3.69797 3.70763 3.71307 3.74337 3.74364 3.75461 3.76099 3.76355 3.76925 3.77997 3.79687 3.80471 3.81704 3.82579 3.82685 3.86121 3.86253 3.91236 3.91514 3.98504 4.02457 4.04040 4.05855 4.06486 4.07180 4.08723 4.09023 4.12085 4.12854 4.13915 4.14963 4.15434 4.15830 4.17743 4.18238 4.18662 4.21484 4.21611 4.22309 4.25058 4.25299 4.26607 4.27228 4.28396 4.28852 4.30193 4.30628 4.31301 4.31470 4.33377 4.33681 4.34062 4.36580 4.36658 4.37845 4.38713 4.40029 4.40140 4.42949 4.43616 4.44750 4.45157 4.47156 4.50793 4.50924 4.52982 4.53913 4.54869 4.56447 4.58162 4.58716 4.60967 4.60986 4.63652 4.66163 4.67723 4.67970 4.69091 4.71328 4.71858 4.73527 4.74576 4.79113 4.82506 4.88451 4.89790 4.91094 4.92216 4.95789 4.96973 4.98373 4.99423 5.03083 5.03954 5.08691 5.15365 5.19434 5.19766 5.21428 5.22371 5.27154 5.27566 5.27987 5.28632 5.28892 5.32985 5.37008 5.45723 5.45750 5.50168 5.50888 5.52888 5.72671 5.74357 5.82384 5.85394 5.87810 5.89020 5.89272 5.91470 5.92857 5.93264 5.94499 5.97323 6.00142 6.06978 6.19488 6.19618 6.33728 6.58311 6.58399 6.63658 7.06555 7.07030 7.08808 7.08914 7.12240 7.13320 7.13859 7.14091 7.14449 7.17340 7.18216 7.22711 7.23544 7.27422 7.27688 7.28348 7.28397 7.30186 7.30299 7.33750 7.34291 7.36428 7.38201 7.39513 7.40718 7.40996 7.41612 7.43045 7.43313 7.44470 7.44943 7.46753 7.53878 7.54277 7.56844 7.57086 7.61274 7.62105 7.65498 7.67458 7.68698 7.84178 7.84181 7.84664 7.85125 7.87921 7.90451 7.93247 7.94229 7.94437 7.94779 7.96558 7.97102 7.97475 7.98004 8.01948 8.19740 8.25151 8.25168 8.28831 8.29188 8.31834 8.33545 8.41269 8.42927 8.45748 8.46735 8.60287 8.66175 9.35910 9.36014 10.05070 10.07672 10.14652 10.15870 10.23013 10.23376 10.40069 10.40707 10.43267 10.46300 10.54795 10.57718 10.71753 10.85375 10.85607 10.91717 11.04513 11.10264 11.28678 11.39725 11.51424 12.19085 23.94100 23.97035 24.89199 24.89231 24.92237 24.95302 25.04803 25.14196 25.33297 25.34173 25.38706 25.38706 25.76513 25.76858 26.13061 26.15809 27.16164 27.16182 28.32480 28.37136 36.06423 36.07504 36.23253 36.38620 216.07257 216.11194 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H -0.306604 -0.306579 -0.356835 -0.586704 -0.586786 -0.356955 0.737795 0.737780 0.414624 0.414568 0.798417 0.798430 -0.167551 -0.167566 -0.700700 -0.700712 -0.273250 -0.273234 -0.135195 -0.135178 0.153053 0.153056 0.145129 0.145129 0.138328 0.138328 0.139606 0.139606 -0.00000 -0.0001 -0.0005 -1.2255 1.2255 -91.8243 -134.6112 -126.8473 -9.8580 0.0006 -0.0002 25.9366 -16.8503 -9.0864 -9.8580 0.0006 -0.0002 -0.0056 -0.0019 7.9357 0.0036 -0.0066 -7.7618 -0.0026 0.0012 -0.0359 27.0851 -7656.9177 -1155.4386 -852.0780 -149.3052 0.0226 13.3084 0.0070 0.0043 -0.0052 -1709.9323 -1702.5707 -302.5851 -0.0093 -0.0054 -20.4359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-23T00:00:00.000 0 Single Point Clofentezine CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.9562937 RMSD=7.897e-09 Dipole=-0.0001867,-0.3103443,-0.3690038 Quadrupole=19.9556157,-10.5309585,-9.4246572,-4.3275068,3.6261546,3.174493 PG=C01 [X(C14H8Cl2N4)] 0 -2.7473682927 -0.1709114738 2.678944076 0 2.7487087598 2.667394206 0.2911056329 0 -0.6955211952 -1.0385220222 0.5731394107 0 0.6161250374 -1.0588081314 0.6096351399 0 -0.6163997103 0.7832821889 -0.9378256951 0 0.6953177291 0.74327639 -0.924790791 0 -2.7560886514 0.0824626365 -0.0746077769 0 2.7559879702 -0.0887038191 0.0669197951 0 -1.2845332797 -0.0440854336 -0.1150730919 0 1.284368443 -0.1060978582 -0.0640664416 0 -3.5101711738 -0.0098283836 1.1060399391 0 3.5106843868 1.0898563936 0.1788380529 0 -3.4381926809 0.3126111071 -1.2792371183 0 3.4375207045 -1.3152922651 0.0860599091 0 -4.8987882167 0.0932657204 1.0749915275 0 4.8993189319 1.0408632215 0.2744713097 0 -4.8226138668 0.4090577041 -1.3163681263 0 4.8219533301 -1.3691271365 0.1740924257 0 -5.5542661273 0.2926105248 -0.1358113207 0 5.5542079284 -0.186492795 0.2622219199 0 -2.8572801368 0.4066904863 -2.1879593729 0 2.8561527394 -2.2263742678 0.0226152916 0 -5.4542996712 0.0266365236 2.00143369 0 5.4553116764 1.9646862248 0.3680161333 0 -5.327377232 0.5742635341 -2.2604880066 0 5.3262571251 -2.3278341316 0.1741564809 0 -6.6354474296 0.3664129468 -0.1506703119 0 6.6354051942 -0.2143443056 0.3319168888