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tianweidut/drs

Created October 10, 2014 14:55
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cas:50-29-3 smi:Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
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drs
est863@est863:/var/chemistry/code/chemistry/calcore/fordragon/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl$ cat Clc1ccc\(cc1\)C\(c1ccc\(Cl\)cc1\)C\(Cl\)\(Cl\)Cl.drs
No. NAME MW AMW Sv Se Sp Si Mv Me Mp Mi nAT nSK nBT nBO nBM SCBO RBN RBF nDB nTB nAB nH nC nN nO nP nS nF nCL nBR nI nB nHM nHet nX H% C% N% O% X% nCsp3 nCsp2 nCsp nCIC nCIR TRS Rperim Rbrid MCD RFDRCI NRS NNRS nR03 nR04 nR05 nR06 nR07 nR08 nR09 nR10 nR11 nR12 nBnz ARR D/Dtr03 D/Dtr04 D/Dtr05 D/Dtr06 D/Dtr07 D/Dtr08 D/Dtr09 D/Dtr10 D/Dtr11 D/Dtr12 ZM1ZM1V ZM1Kup ZM1Mad ZM1Per ZM1MulPer ZM2 ZM2V ZM2Kup ZM2Mad ZM2Per ZM2MulPer ON0 ON0V ON1 ON1V Qindex BBI DBI SNar HNar GNar Xt Dz RamBLI Pol LPRS MSD SPI PJI2 ECC AECC DECC MDDD UNIP CENT VAR ICR SMTI SMTIV GMTI GMTIV Xu CSI Wap S1K S2K S3K PHI PW2PW3 PW4 PW5 MAXDN MAXDP DELS TIE Psi_i_s Psi_i_A Psi_i_0 Psi_i_1 Psi_i_t Psi_i_0d Psi_i_1d Psi_i_1s Psi_e_A Psi_e_0 Psi_e_1 Psi_e_t Psi_e_0d Psi_e_1d Psi_e_1s BAC LOC MWC01 MWC02 MWC03 MWC04 MWC05 MWC06 MWC07 MWC08 MWC09 MWC10 SRW02 SRW03 SRW04 SRW05 SRW06 SRW07 SRW08 SRW09 SRW10 MPC01 MPC02 MPC03 MPC04 MPC05 MPC06 MPC07 MPC08 MPC09 MPC10 piPC01 piPC02 piPC03 piPC04 piPC05 piPC06 piPC07 piPC08 piPC09 piPC10 TWC TPC piID PCR PCD CID BID X0 X1 X2 X3 X4 X5 X0A X1A X2A X3A X4A X5A X0v X1v X2v X3v X4v X5v X0Av X1Av X2Av X3Av X4Av X5Av X0sol X1sol X2sol X3sol X4sol X5sol XMOD RDCHI RDSQ X1Kup X1Mad X1Per X1MulPer ISIZ IAC AAC IDE IDM IDDE IDDM IDET IDMT IVDE IVDM S0K HVcpx HDcpx Uindex Vindex Xindex Yindex IC0 IC1 IC2 IC3 IC4 IC5 TIC0 TIC1 TIC2 TIC3 TIC4 TIC5 SIC0 SIC1 SIC2 SIC3 SIC4 SIC5 CIC0 CIC1 CIC2 CIC3CIC4 CIC5 BIC0 BIC1 BIC2 BIC3 BIC4 BIC5 J_A SpPos_A SpPosA_A SpPosLog_A SpMax_A SpMaxA_A SpDiam_A SpAD_A SpMAD_A Ho_A EE_A VE1_A VE2_A VE3_A VR1_A VR2_A VR3_A Wi_D WiA_D AVS_D H_D Chi_D ChiA_D J_D HyWi_D SpPos_D SpPosA_D SpPosLog_D SpMax_D SpMaxA_D SpDiam_D SpAD_D SpMAD_D Ho_D EE_DSM2_D SM3_D SM4_D SM5_D SM6_D VE1_D VE2_D VE3_D VR1_D VR2_D VR3_D QW_L TI1_L TI2_L STN_L SpPos_L SpPosA_L SpPosLog_L SpMax_L SpMaxA_L SpDiam_L SpAD_L SpMAD_L Ho_L EE_L SM2_L SM3_L SM4_L SM5_L SM6_L VE1_L VE2_L VE3_L VR1_L VR2_L VR3_L AVS_X H_X Chi_X ChiA_X J_X HyWi_X SpPos_X SpPosA_X SpPosLog_X SpMax_X SpMaxA_X SpDiam_X SpAD_X SpMAD_X Ho_X EE_X SM2_X SM3_X SM4_X SM5_X SM6_X VE1_X VE2_X VE3_X VR1_X VR2_X VR3_X Wi_H2 WiA_H2 AVS_H2 Chi_H2 ChiA_H2 J_H2HyWi_H2 SpPos_H2 SpPosA_H2 SpPosLog_H2 SpMax_H2 SpMaxA_H2 SpDiam_H2 SpAD_H2 SpMAD_H2 Ho_H2 EE_H2 SM2_H2 SM3_H2 SM4_H2 SM5_H2 SM6_H2 VE1_H2 VE2_H2 VE3_H2 VR1_H2 VR2_H2 VR3_H2 Wi_Dt WiA_Dt AVS_Dt H_Dt Chi_Dt ChiA_Dt J_Dt HyWi_Dt SpPos_Dt SpPosA_Dt SpPosLog_Dt SpMax_Dt SpMaxA_Dt SpDiam_Dt SpAD_Dt SpMAD_Dt Ho_Dt EE_Dt SM2_Dt SM3_Dt SM4_Dt SM5_Dt SM6_Dt VE1_Dt VE2_Dt VE3_Dt VR1_Dt VR2_Dt VR3_Dt Wi_D/Dt WiA_D/Dt AVS_D/Dt H_D/Dt Chi_D/Dt ChiA_D/Dt J_D/Dt HyWi_D/Dt SpPos_D/Dt SpPosA_D/Dt SpPosLog_D/Dt SpMax_D/Dt SpMaxA_D/Dt SpDiam_D/Dt SpAD_D/Dt SpMAD_D/Dt Ho_D/Dt EE_D/Dt SM2_D/Dt SM3_D/Dt SM4_D/Dt SM5_D/Dt SM6_D/Dt VE1_D/Dt VE2_D/Dt VE3_D/Dt VR1_D/Dt VR2_D/Dt VR3_D/Dt Wi_Dz(Z) WiA_Dz(Z) AVS_Dz(Z) H_Dz(Z) Chi_Dz(Z) ChiA_Dz(Z) J_Dz(Z) HyWi_Dz(Z) SpAbs_Dz(Z) SpPos_Dz(Z) SpPosA_Dz(Z) SpPosLog_Dz(Z) SpMax_Dz(Z) SpMaxA_Dz(Z) SpDiam_Dz(Z) SpAD_Dz(Z) SpMAD_Dz(Z) Ho_Dz(Z) EE_Dz(Z) SM1_Dz(Z) SM2_Dz(Z) SM3_Dz(Z) SM4_Dz(Z) SM5_Dz(Z) SM6_Dz(Z) VE1_Dz(Z) VE2_Dz(Z) VE3_Dz(Z) VR1_Dz(Z) VR2_Dz(Z) VR3_Dz(Z) Wi_Dz(m) WiA_Dz(m) AVS_Dz(m) H_Dz(m) Chi_Dz(m) ChiA_Dz(m) J_Dz(m) HyWi_Dz(m) SpAbs_Dz(m) SpPos_Dz(m) SpPosA_Dz(m) SpPosLog_Dz(m) SpMax_Dz(m) SpMaxA_Dz(m) SpDiam_Dz(m) SpAD_Dz(m) SpMAD_Dz(m) Ho_Dz(m) EE_Dz(m) SM1_Dz(m) SM2_Dz(m) SM3_Dz(m) SM4_Dz(m) SM5_Dz(m) SM6_Dz(m) VE1_Dz(m) VE2_Dz(m) VE3_Dz(m) VR1_Dz(m) VR2_Dz(m) VR3_Dz(m) Wi_Dz(v) WiA_Dz(v) AVS_Dz(v) H_Dz(v) Chi_Dz(v) ChiA_Dz(v) J_Dz(v) HyWi_Dz(v) SpAbs_Dz(v) SpPos_Dz(v) SpPosA_Dz(v) SpPosLog_Dz(v) SpMax_Dz(v) SpMaxA_Dz(v) SpDiam_Dz(v) SpAD_Dz(v) SpMAD_Dz(v) Ho_Dz(v) EE_Dz(v) SM1_Dz(v) SM2_Dz(v) SM3_Dz(v) SM4_Dz(v) SM5_Dz(v) SM6_Dz(v) VE1_Dz(v) VE2_Dz(v) VE3_Dz(v) VR1_Dz(v) VR2_Dz(v) VR3_Dz(v) Wi_Dz(e) WiA_Dz(e) AVS_Dz(e) H_Dz(e) Chi_Dz(e) ChiA_Dz(e) J_Dz(e) HyWi_Dz(e) SpAbs_Dz(e) SpPos_Dz(e) SpPosA_Dz(e) SpPosLog_Dz(e) SpMax_Dz(e) SpMaxA_Dz(e) SpDiam_Dz(e) SpAD_Dz(e) SpMAD_Dz(e) Ho_Dz(e) EE_Dz(e) SM1_Dz(e) SM2_Dz(e) SM3_Dz(e) SM4_Dz(e) SM5_Dz(e) SM6_Dz(e) VE1_Dz(e) VE2_Dz(e) VE3_Dz(e) VR1_Dz(e) VR2_Dz(e) VR3_Dz(e) Wi_Dz(p) WiA_Dz(p) AVS_Dz(p) H_Dz(p) Chi_Dz(p) ChiA_Dz(p) J_Dz(p) HyWi_Dz(p) SpAbs_Dz(p) SpPos_Dz(p) SpPosA_Dz(p) SpPosLog_Dz(p) SpMax_Dz(p) SpMaxA_Dz(p) SpDiam_Dz(p) SpAD_Dz(p) SpMAD_Dz(p) Ho_Dz(p) EE_Dz(p) SM1_Dz(p) SM2_Dz(p) SM3_Dz(p) SM4_Dz(p) SM5_Dz(p) SM6_Dz(p) VE1_Dz(p) VE2_Dz(p) VE3_Dz(p) VR1_Dz(p) VR2_Dz(p) VR3_Dz(p) Wi_Dz(i) WiA_Dz(i) AVS_Dz(i) H_Dz(i) Chi_Dz(i) ChiA_Dz(i) J_Dz(i) HyWi_Dz(i) SpAbs_Dz(i) SpPos_Dz(i) SpPosA_Dz(i) SpPosLog_Dz(i) SpMax_Dz(i) SpMaxA_Dz(i) SpDiam_Dz(i) SpAD_Dz(i) SpMAD_Dz(i) Ho_Dz(i) EE_Dz(i) SM1_Dz(i) SM2_Dz(i) SM3_Dz(i) SM4_Dz(i) SM5_Dz(i) SM6_Dz(i) VE1_Dz(i) VE2_Dz(i) VE3_Dz(i) VR1_Dz(i) VR2_Dz(i) VR3_Dz(i) Wi_B(m) WiA_B(m) AVS_B(m) Chi_B(m) ChiA_B(m) J_B(m) HyWi_B(m) SpAbs_B(m) SpPos_B(m) SpPosA_B(m) SpPosLog_B(m) SpMax_B(m) SpMaxA_B(m) SpDiam_B(m) SpAD_B(m) SpMAD_B(m) Ho_B(m) EE_B(m) SM1_B(m) SM2_B(m) SM3_B(m) SM4_B(m) SM5_B(m) SM6_B(m) VE1_B(m) VE2_B(m) VE3_B(m) VR1_B(m) VR2_B(m) VR3_B(m) Wi_B(v) WiA_B(v) AVS_B(v) Chi_B(v) ChiA_B(v) J_B(v) HyWi_B(v) SpAbs_B(v) SpPos_B(v) SpPosA_B(v) SpPosLog_B(v) SpMax_B(v) SpMaxA_B(v) SpDiam_B(v) SpAD_B(v) SpMAD_B(v) Ho_B(v) EE_B(v) SM1_B(v) SM2_B(v) SM3_B(v) SM4_B(v) SM5_B(v) SM6_B(v) VE1_B(v) VE2_B(v) VE3_B(v) VR1_B(v) VR2_B(v) VR3_B(v) Wi_B(e) WiA_B(e) AVS_B(e) Chi_B(e) ChiA_B(e) J_B(e) HyWi_B(e) SpAbs_B(e) SpPos_B(e) SpPosA_B(e) SpPosLog_B(e) SpMax_B(e) SpMaxA_B(e) SpDiam_B(e) SpAD_B(e) SpMAD_B(e) Ho_B(e) EE_B(e) SM1_B(e) SM2_B(e) SM3_B(e) SM4_B(e) SM5_B(e) SM6_B(e) VE1_B(e) VE2_B(e) VE3_B(e) VR1_B(e) VR2_B(e) VR3_B(e) Wi_B(p) WiA_B(p) AVS_B(p) Chi_B(p) ChiA_B(p) J_B(p) HyWi_B(p) SpAbs_B(p) SpPos_B(p) SpPosA_B(p) SpPosLog_B(p) SpMax_B(p) SpMaxA_B(p) SpDiam_B(p)SpAD_B(p) SpMAD_B(p) Ho_B(p) EE_B(p) SM1_B(p) SM2_B(p) SM3_B(p) SM4_B(p) SM5_B(p) SM6_B(p) VE1_B(p) VE2_B(p) VE3_B(p) VR1_B(p) VR2_B(p) VR3_B(p) Wi_B(i) WiA_B(i) AVS_B(i) Chi_B(i) ChiA_B(i) J_B(i) HyWi_B(i) SpAbs_B(i) SpPos_B(i) SpPosA_B(i) SpPosLog_B(i) SpMax_B(i) SpMaxA_B(i) SpDiam_B(i) SpAD_B(i) SpMAD_B(i) Ho_B(i) EE_B(i) SM1_B(i) SM2_B(i) SM3_B(i) SM4_B(i) SM5_B(i) SM6_B(i) VE1_B(i) VE2_B(i) VE3_B(i) VR1_B(i) VR2_B(i) VR3_B(i) Wi_B(s) WiA_B(s) AVS_B(s) Chi_B(s) ChiA_B(s) J_B(s) HyWi_B(s) SpAbs_B(s) SpPos_B(s) SpPosA_B(s) SpPosLog_B(s) SpMax_B(s) SpMaxA_B(s) SpDiam_B(s) SpAD_B(s) SpMAD_B(s) Ho_B(s) EE_B(s) SM1_B(s) SM2_B(s) SM3_B(s) SM4_B(s) SM5_B(s) SM6_B(s) VE1_B(s) VE2_B(s) VE3_B(s) VR1_B(s) VR2_B(s) VR3_B(s) ATS1m ATS2m ATS3m ATS4m ATS5m ATS6m ATS7m ATS8m ATS1v ATS2v ATS3v ATS4v ATS5v ATS6v ATS7v ATS8v ATS1e ATS2e ATS3e ATS4e ATS5e ATS6e ATS7e ATS8e ATS1p ATS2p ATS3p ATS4p ATS5p ATS6p ATS7p ATS8p ATS1i ATS2i ATS3i ATS4i ATS5i ATS6i ATS7i ATS8i ATS1s ATS2s ATS3s ATS4s ATS5s ATS6s ATS7s ATS8s ATSC1m ATSC2m ATSC3m ATSC4m ATSC5m ATSC6m ATSC7m ATSC8m ATSC1v ATSC2v ATSC3v ATSC4v ATSC5v ATSC6v ATSC7v ATSC8v ATSC1e ATSC2e ATSC3e ATSC4e ATSC5e ATSC6e ATSC7e ATSC8e ATSC1p ATSC2p ATSC3p ATSC4p ATSC5p ATSC6p ATSC7p ATSC8p ATSC1i ATSC2i ATSC3i ATSC4i ATSC5i ATSC6i ATSC7i ATSC8i ATSC1s ATSC2s ATSC3s ATSC4s ATSC5s ATSC6s ATSC7s ATSC8s MATS1m MATS2m MATS3m MATS4m MATS5m MATS6m MATS7m MATS8m MATS1v MATS2v MATS3v MATS4v MATS5v MATS6v MATS7v MATS8v MATS1e MATS2e MATS3e MATS4e MATS5e MATS6e MATS7e MATS8e MATS1p MATS2p MATS3p MATS4p MATS5p MATS6p MATS7p MATS8p MATS1i MATS2i MATS3i MATS4i MATS5i MATS6i MATS7i MATS8i MATS1s MATS2s MATS3s MATS4s MATS5s MATS6s MATS7s MATS8s GATS1m GATS2m GATS3m GATS4m GATS5m GATS6m GATS7m GATS8m GATS1v GATS2v GATS3v GATS4v GATS5v GATS6v GATS7v GATS8v GATS1e GATS2e GATS3e GATS4e GATS5e GATS6e GATS7e GATS8e GATS1p GATS2p GATS3p GATS4p GATS5p GATS6p GATS7p GATS8p GATS1i GATS2i GATS3i GATS4i GATS5i GATS6i GATS7i GATS8i GATS1s GATS2s GATS3s GATS4s GATS5s GATS6s GATS7s GATS8s GGI1 GGI2 GGI3 GGI4 GGI5 GGI6 GGI7 GGI8 GGI9 GGI10 JGI1 JGI2 JGI3 JGI4 JGI5 JGI6 JGI7 JGI8 JGI9 JGI10 JGT SpMax1_Bh(m)SpMax2_Bh(m) SpMax3_Bh(m) SpMax4_Bh(m) SpMax5_Bh(m) SpMax6_Bh(m) SpMax7_Bh(m) SpMax8_Bh(m) SpMax1_Bh(v) SpMax2_Bh(v) SpMax3_Bh(v) SpMax4_Bh(v) SpMax5_Bh(v) SpMax6_Bh(v)SpMax7_Bh(v) SpMax8_Bh(v) SpMax1_Bh(e) SpMax2_Bh(e) SpMax3_Bh(e) SpMax4_Bh(e) SpMax5_Bh(e) SpMax6_Bh(e) SpMax7_Bh(e) SpMax8_Bh(e) SpMax1_Bh(p) SpMax2_Bh(p) SpMax3_Bh(p)SpMax4_Bh(p) SpMax5_Bh(p) SpMax6_Bh(p) SpMax7_Bh(p) SpMax8_Bh(p) SpMax1_Bh(i) SpMax2_Bh(i) SpMax3_Bh(i) SpMax4_Bh(i) SpMax5_Bh(i) SpMax6_Bh(i) SpMax7_Bh(i) SpMax8_Bh(i)SpMax1_Bh(s) SpMax2_Bh(s) SpMax3_Bh(s) SpMax4_Bh(s) SpMax5_Bh(s) SpMax6_Bh(s) SpMax7_Bh(s) SpMax8_Bh(s) SpMin1_Bh(m) SpMin2_Bh(m) SpMin3_Bh(m) SpMin4_Bh(m) SpMin5_Bh(m)SpMin6_Bh(m) SpMin7_Bh(m) SpMin8_Bh(m) SpMin1_Bh(v) SpMin2_Bh(v) SpMin3_Bh(v) SpMin4_Bh(v) SpMin5_Bh(v) SpMin6_Bh(v) SpMin7_Bh(v) SpMin8_Bh(v) SpMin1_Bh(e) SpMin2_Bh(e)SpMin3_Bh(e) SpMin4_Bh(e) SpMin5_Bh(e) SpMin6_Bh(e) SpMin7_Bh(e) SpMin8_Bh(e) SpMin1_Bh(p) SpMin2_Bh(p) SpMin3_Bh(p) SpMin4_Bh(p) SpMin5_Bh(p) SpMin6_Bh(p) SpMin7_Bh(p)SpMin8_Bh(p) SpMin1_Bh(i) SpMin2_Bh(i) SpMin3_Bh(i) SpMin4_Bh(i) SpMin5_Bh(i) SpMin6_Bh(i) SpMin7_Bh(i) SpMin8_Bh(i) SpMin1_Bh(s) SpMin2_Bh(s) SpMin3_Bh(s) SpMin4_Bh(s)SpMin5_Bh(s) SpMin6_Bh(s) SpMin7_Bh(s) SpMin8_Bh(s) P_VSA_LogP_1 P_VSA_LogP_2 P_VSA_LogP_3 P_VSA_LogP_4 P_VSA_LogP_5 P_VSA_LogP_6 P_VSA_LogP_7 P_VSA_LogP_8 P_VSA_MR_1 P_VSA_MR_2 P_VSA_MR_3 P_VSA_MR_4 P_VSA_MR_5 P_VSA_MR_6 P_VSA_MR_7 P_VSA_MR_8 P_VSA_m_1 P_VSA_m_2 P_VSA_m_3 P_VSA_m_4 P_VSA_m_5 P_VSA_v_1 P_VSA_v_2 P_VSA_v_3 P_VSA_v_4 P_VSA_e_1 P_VSA_e_2 P_VSA_e_3 P_VSA_e_4 P_VSA_e_5 P_VSA_e_6 P_VSA_p_1 P_VSA_p_2 P_VSA_p_3 P_VSA_p_4 P_VSA_i_1 P_VSA_i_2 P_VSA_i_3 P_VSA_i_4 P_VSA_s_1 P_VSA_s_2 P_VSA_s_3 P_VSA_s_4 P_VSA_s_5 P_VSA_s_6 Eta_alpha Eta_alpha_A Eta_epsi Eta_epsi_A Eta_betaS Eta_betaS_A Eta_betaP Eta_betaP_A Eta_beta Eta_beta_A Eta_C Eta_C_A Eta_L Eta_L_A Eta_F Eta_F_A Eta_FL Eta_FL_A Eta_B Eta_B_A Eta_sh_p Eta_sh_y Eta_sh_x SpMax_EA SpMaxA_EA SpDiam_EA SpAD_EA SpMAD_EA SpMax_EA(ed) SpMaxA_EA(ed) SpDiam_EA(ed) SpAD_EA(ed) SpMAD_EA(ed) SpMax_EA(bo)SpMaxA_EA(bo) SpDiam_EA(bo) SpAD_EA(bo) SpMAD_EA(bo) SpMax_EA(dm) SpMaxA_EA(dm) SpDiam_EA(dm) SpAD_EA(dm) SpMAD_EA(dm) SpMax_EA(ri) SpMaxA_EA(ri) SpDiam_EA(ri) SpAD_EA(ri)SpMAD_EA(ri) SpMax_AEA(ed) SpMaxA_AEA(ed) SpDiam_AEA(ed) SpAD_AEA(ed) SpMAD_AEA(ed) SpMax_AEA(bo) SpMaxA_AEA(bo) SpDiam_AEA(bo) SpAD_AEA(bo) SpMAD_AEA(bo) SpMax_AEA(dm) SpMaxA_AEA(dm) SpDiam_AEA(dm) SpAD_AEA(dm) SpMAD_AEA(dm) SpMax_AEA(ri) SpMaxA_AEA(ri) SpDiam_AEA(ri) SpAD_AEA(ri) SpMAD_AEA(ri) Chi0_EA Chi1_EA Chi0_EA(ed) Chi1_EA(ed) Chi0_EA(bo) Chi1_EA(bo) Chi0_EA(dm) Chi1_EA(dm) Chi0_EA(ri) Chi1_EA(ri) Chi0_AEA(ed) Chi1_AEA(ed) Chi0_AEA(bo) Chi1_AEA(bo) Chi0_AEA(dm) Chi1_AEA(dm) Chi0_AEA(ri) Chi1_AEA(ri) SM02_EA SM03_EA SM04_EA SM05_EA SM06_EA SM07_EA SM08_EA SM09_EA SM10_EA SM11_EA SM12_EA SM13_EA SM14_EA SM15_EA SM02_EA(ed) SM03_EA(ed) SM04_EA(ed) SM05_EA(ed) SM06_EA(ed) SM07_EA(ed)SM08_EA(ed) SM09_EA(ed) SM10_EA(ed) SM11_EA(ed) SM12_EA(ed) SM13_EA(ed) SM14_EA(ed) SM15_EA(ed) SM02_EA(bo) SM03_EA(bo) SM04_EA(bo) SM05_EA(bo) SM06_EA(bo)SM07_EA(bo) SM08_EA(bo) SM09_EA(bo) SM10_EA(bo) SM11_EA(bo) SM12_EA(bo) SM13_EA(bo) SM14_EA(bo) SM15_EA(bo) SM02_EA(dm) SM03_EA(dm) SM04_EA(dm) SM05_EA(dm)SM06_EA(dm) SM07_EA(dm) SM08_EA(dm) SM09_EA(dm) SM10_EA(dm) SM11_EA(dm) SM12_EA(dm) SM13_EA(dm) SM14_EA(dm) SM15_EA(dm) SM02_EA(ri) SM03_EA(ri) SM04_EA(ri)SM05_EA(ri) SM06_EA(ri) SM07_EA(ri) SM08_EA(ri) SM09_EA(ri) SM10_EA(ri) SM11_EA(ri) SM12_EA(ri) SM13_EA(ri) SM14_EA(ri) SM15_EA(ri) SM02_AEA(ed) SM03_AEA(ed)SM04_AEA(ed) SM05_AEA(ed) SM06_AEA(ed) SM07_AEA(ed) SM08_AEA(ed) SM09_AEA(ed) SM10_AEA(ed) SM11_AEA(ed) SM12_AEA(ed) SM13_AEA(ed) SM14_AEA(ed) SM15_AEA(ed) SM02_AEA(bo)SM03_AEA(bo) SM04_AEA(bo) SM05_AEA(bo) SM06_AEA(bo) SM07_AEA(bo) SM08_AEA(bo) SM09_AEA(bo) SM10_AEA(bo) SM11_AEA(bo) SM12_AEA(bo) SM13_AEA(bo) SM14_AEA(bo) SM15_AEA(bo)SM02_AEA(dm) SM03_AEA(dm) SM04_AEA(dm) SM05_AEA(dm) SM06_AEA(dm) SM07_AEA(dm) SM08_AEA(dm) SM09_AEA(dm) SM10_AEA(dm) SM11_AEA(dm) SM12_AEA(dm) SM13_AEA(dm) SM14_AEA(dm)SM15_AEA(dm) SM02_AEA(ri) SM03_AEA(ri) SM04_AEA(ri) SM05_AEA(ri) SM06_AEA(ri) SM07_AEA(ri) SM08_AEA(ri) SM09_AEA(ri) SM10_AEA(ri) SM11_AEA(ri) SM12_AEA(ri) SM13_AEA(ri)SM14_AEA(ri) SM15_AEA(ri) Eig01_EA Eig02_EA Eig03_EA Eig04_EA Eig05_EA Eig06_EA Eig07_EA Eig08_EA Eig09_EA Eig10_EA Eig11_EA Eig12_EA Eig13_EA Eig14_EA Eig15_EA Eig01_EA(ed) Eig02_EA(ed) Eig03_EA(ed) Eig04_EA(ed) Eig05_EA(ed) Eig06_EA(ed) Eig07_EA(ed) Eig08_EA(ed) Eig09_EA(ed) Eig10_EA(ed) Eig11_EA(ed) Eig12_EA(ed) Eig13_EA(ed) Eig14_EA(ed) Eig15_EA(ed) Eig01_EA(bo) Eig02_EA(bo) Eig03_EA(bo) Eig04_EA(bo) Eig05_EA(bo) Eig06_EA(bo) Eig07_EA(bo)Eig08_EA(bo) Eig09_EA(bo) Eig10_EA(bo) Eig11_EA(bo) Eig12_EA(bo) Eig13_EA(bo) Eig14_EA(bo) Eig15_EA(bo) Eig01_EA(dm) Eig02_EA(dm) Eig03_EA(dm) Eig04_EA(dm) Eig05_EA(dm)Eig06_EA(dm) Eig07_EA(dm) Eig08_EA(dm) Eig09_EA(dm) Eig10_EA(dm) Eig11_EA(dm) Eig12_EA(dm) Eig13_EA(dm) Eig14_EA(dm) Eig15_EA(dm) Eig01_EA(ri) Eig02_EA(ri) Eig03_EA(ri)Eig04_EA(ri) Eig05_EA(ri) Eig06_EA(ri) Eig07_EA(ri) Eig08_EA(ri) Eig09_EA(ri) Eig10_EA(ri) Eig11_EA(ri) Eig12_EA(ri) Eig13_EA(ri) Eig14_EA(ri) Eig15_EA(ri) Eig01_AEA(ed) Eig02_AEA(ed) Eig03_AEA(ed) Eig04_AEA(ed) Eig05_AEA(ed) Eig06_AEA(ed) Eig07_AEA(ed) Eig08_AEA(ed) Eig09_AEA(ed) Eig10_AEA(ed) Eig11_AEA(ed) Eig12_AEA(ed) Eig13_AEA(ed) Eig14_AEA(ed) Eig15_AEA(ed) Eig01_AEA(bo) Eig02_AEA(bo) Eig03_AEA(bo) Eig04_AEA(bo) Eig05_AEA(bo) Eig06_AEA(bo) Eig07_AEA(bo) Eig08_AEA(bo) Eig09_AEA(bo) Eig10_AEA(bo) Eig11_AEA(bo) Eig12_AEA(bo) Eig13_AEA(bo) Eig14_AEA(bo) Eig15_AEA(bo) Eig01_AEA(dm) Eig02_AEA(dm) Eig03_AEA(dm) Eig04_AEA(dm) Eig05_AEA(dm) Eig06_AEA(dm) Eig07_AEA(dm) Eig08_AEA(dm) Eig09_AEA(dm) Eig10_AEA(dm) Eig11_AEA(dm) Eig12_AEA(dm) Eig13_AEA(dm) Eig14_AEA(dm) Eig15_AEA(dm) Eig01_AEA(ri) Eig02_AEA(ri) Eig03_AEA(ri) Eig04_AEA(ri) Eig05_AEA(ri) Eig06_AEA(ri) Eig07_AEA(ri) Eig08_AEA(ri) Eig09_AEA(ri) Eig10_AEA(ri) Eig11_AEA(ri) Eig12_AEA(ri) Eig13_AEA(ri) Eig14_AEA(ri) Eig15_AEA(ri) G1 G2 RGyr SPAN SPAM MEcc SPHASP PJI3 L/Bw HOMA CMBL AROM HOMT DISPm QXXm QYYm QZZm DISPv QXXv QYYv QZZv DISPe QXXe QYYe QZZe DISPp QXXp QYYp QZZp DISPi QXXi QYYiQZZi DISPs QXXs QYYs QZZs Wi_G WiA_G AVS_G H_G Chi_G ChiA_G J_G HyWi_G SpAbs_G SpPos_G SpPosA_G SpPosLog_G SpMax_G SpMaxA_G SpDiam_G SpAD_G SpMAD_G Ho_G EE_G SM2_G SM3_G SM4_G SM5_G SM6_G VE1_G VE2_G VE3_G VR1_G VR2_G VR3_G Wi_RG WiA_RG AVS_RG H_RG Chi_RG ChiA_RG J_RG HyWi_RG SpAbs_RG SpPos_RG SpPosA_RG SpPosLog_RG SpMax_RG SpMaxA_RG SpDiam_RG SpAD_RG SpMAD_RG Ho_RG EE_RG SM2_RG SM3_RG SM4_RG SM5_RG SM6_RG VE1_RG VE2_RG VE3_RG VR1_RG VR2_RG VR3_RG Wi_G/D WiA_G/D AVS_G/D H_G/D Chi_G/D ChiA_G/D J_G/D HyWi_G/D SpAbs_G/D SpPos_G/D SpPosA_G/D SpPosLog_G/D SpMax_G/D SpMaxA_G/D SpDiam_G/D SpAD_G/D SpMAD_G/D Ho_G/D EE_G/D SM2_G/D SM3_G/D SM4_G/D SM5_G/D SM6_G/D VE1_G/D VE2_G/D VE3_G/D VR1_G/D VR2_G/D VR3_G/D TDB01u TDB02u TDB03u TDB04u TDB05u TDB06u TDB07u TDB08u TDB09u TDB10u TDB01m TDB02m TDB03m TDB04m TDB05m TDB06m TDB07m TDB08m TDB09m TDB10m TDB01v TDB02v TDB03v TDB04v TDB05v TDB06v TDB07v TDB08v TDB09v TDB10v TDB01e TDB02e TDB03e TDB04e TDB05e TDB06e TDB07e TDB08e TDB09e TDB10e TDB01p TDB02p TDB03p TDB04p TDB05p TDB06p TDB07p TDB08p TDB09p TDB10p TDB01i TDB02i TDB03i TDB04i TDB05i TDB06i TDB07i TDB08i TDB09i TDB10i TDB01s TDB02s TDB03s TDB04s TDB05s TDB06s TDB07s TDB08s TDB09s TDB10s TDB01r TDB02r TDB03r TDB04r TDB05r TDB06r TDB07r TDB08r TDB09r TDB10r RDF010u RDF015u RDF020u RDF025u RDF030u RDF035u RDF040u RDF045u RDF050u RDF055u RDF060u RDF065u RDF070u RDF075u RDF080u RDF085u RDF090u RDF095u RDF100u RDF105u RDF110u RDF115u RDF120u RDF125u RDF130u RDF135u RDF140u RDF145u RDF150u RDF155u RDF010m RDF015m RDF020m RDF025m RDF030m RDF035m RDF040m RDF045m RDF050m RDF055m RDF060m RDF065m RDF070m RDF075m RDF080m RDF085m RDF090m RDF095m RDF100m RDF105m RDF110m RDF115m RDF120m RDF125m RDF130m RDF135m RDF140m RDF145m RDF150m RDF155m RDF010v RDF015v RDF020v RDF025v RDF030v RDF035v RDF040v RDF045v RDF050v RDF055v RDF060v RDF065v RDF070v RDF075v RDF080v RDF085v RDF090v RDF095v RDF100v RDF105v RDF110v RDF115v RDF120v RDF125v RDF130v RDF135v RDF140v RDF145v RDF150v RDF155v RDF010e RDF015e RDF020e RDF025e RDF030e RDF035e RDF040e RDF045e RDF050e RDF055e RDF060e RDF065e RDF070e RDF075e RDF080e RDF085e RDF090e RDF095e RDF100e RDF105e RDF110e RDF115e RDF120e RDF125e RDF130e RDF135e RDF140e RDF145e RDF150e RDF155e RDF010p RDF015p RDF020p RDF025p RDF030p RDF035p RDF040p RDF045p RDF050p RDF055p RDF060p RDF065p RDF070p RDF075p RDF080p RDF085p RDF090p RDF095p RDF100p RDF105p RDF110p RDF115p RDF120p RDF125p RDF130p RDF135p RDF140p RDF145p RDF150p RDF155p RDF010i RDF015i RDF020i RDF025i RDF030i RDF035i RDF040i RDF045i RDF050i RDF055i RDF060i RDF065i RDF070i RDF075i RDF080i RDF085i RDF090i RDF095i RDF100i RDF105i RDF110i RDF115i RDF120i RDF125i RDF130i RDF135i RDF140i RDF145i RDF150i RDF155i RDF010s RDF015s RDF020s RDF025s RDF030s RDF035s RDF040s RDF045s RDF050s RDF055s RDF060s RDF065s RDF070s RDF075s RDF080s RDF085s RDF090s RDF095s RDF100s RDF105s RDF110s RDF115s RDF120s RDF125s RDF130s RDF135s RDF140s RDF145s RDF150s RDF155s Mor01u Mor02u Mor03u Mor04u Mor05u Mor06u Mor07u Mor08u Mor09u Mor10u Mor11u Mor12u Mor13u Mor14u Mor15u Mor16u Mor17u Mor18u Mor19u Mor20u Mor21u Mor22u Mor23u Mor24u Mor25u Mor26u Mor27u Mor28u Mor29u Mor30u Mor31u Mor32u Mor01m Mor02m Mor03m Mor04m Mor05m Mor06m Mor07m Mor08m Mor09m Mor10m Mor11m Mor12m Mor13m Mor14m Mor15m Mor16m Mor17m Mor18m Mor19m Mor20m Mor21m Mor22m Mor23m Mor24m Mor25m Mor26m Mor27m Mor28m Mor29m Mor30m Mor31m Mor32m Mor01v Mor02v Mor03v Mor04v Mor05v Mor06v Mor07v Mor08v Mor09v Mor10v Mor11v Mor12v Mor13v Mor14v Mor15v Mor16v Mor17v Mor18v Mor19v Mor20v Mor21v Mor22v Mor23v Mor24v Mor25v Mor26v Mor27v Mor28v Mor29v Mor30v Mor31v Mor32v Mor01e Mor02e Mor03e Mor04e Mor05e Mor06e Mor07e Mor08e Mor09e Mor10e Mor11e Mor12e Mor13e Mor14e Mor15e Mor16e Mor17e Mor18e Mor19e Mor20e Mor21e Mor22e Mor23e Mor24e Mor25e Mor26e Mor27e Mor28e Mor29e Mor30e Mor31e Mor32e Mor01p Mor02p Mor03p Mor04p Mor05p Mor06p Mor07p Mor08p Mor09p Mor10p Mor11p Mor12p Mor13p Mor14p Mor15p Mor16p Mor17p Mor18p Mor19p Mor20p Mor21p Mor22p Mor23p Mor24p Mor25p Mor26p Mor27p Mor28p Mor29p Mor30p Mor31p Mor32p Mor01i Mor02i Mor03i Mor04i Mor05i Mor06i Mor07i Mor08i Mor09i Mor10i Mor11i Mor12i Mor13i Mor14i Mor15i Mor16i Mor17i Mor18i Mor19i Mor20i Mor21i Mor22i Mor23i Mor24i Mor25i Mor26i Mor27i Mor28i Mor29i Mor30i Mor31i Mor32i Mor01s Mor02s Mor03s Mor04s Mor05s Mor06s Mor07s Mor08s Mor09s Mor10s Mor11s Mor12s Mor13s Mor14s Mor15s Mor16s Mor17s Mor18s Mor19s Mor20s Mor21s Mor22s Mor23s Mor24s Mor25s Mor26s Mor27s Mor28s Mor29s Mor30s Mor31s Mor32s L1u L2u L3u P1u P2u G1u G2u G3u E1u E2u E3u L1m L2m L3m P1m P2m G1m G2m G3m E1m E2mE3m L1v L2v L3v P1v P2v G1v G2v G3v E1v E2v E3v L1e L2e L3e P1e P2e G1e G2e G3e E1e E2e E3e L1p L2p L3pP1p P2p G1p G2p G3p E1p E2p E3p L1i L2i L3i P1i P2i G1i G2i G3i E1i E2i E3i L1s L2s L3s P1s P2s G1s G2sG3s E1s E2s E3s Tu Tm Tv Te Tp Ti Ts Au Am Av Ae Ap Ai As Gu Gm Ku Km Kv Ke Kp Ki Ks Du Dm Dv De Dp Di Ds Vu Vm Vv Ve Vp Vi Vs ITH ISH HIC HGM H0u H1u H2u H3u H4u H5u H6uH7u H8u HTu HATS0u HATS1u HATS2u HATS3u HATS4u HATS5u HATS6u HATS7u HATS8u HATSu H0m H1m H2m H3m H4m H5m H6m H7m H8m HTm HATS0m HATS1m HATS2m HATS3m HATS4m HATS5m HATS6m HATS7m HATS8m HATSm H0v H1v H2v H3v H4v H5v H6v H7v H8v HTv HATS0v HATS1v HATS2v HATS3v HATS4v HATS5v HATS6v HATS7v HATS8v HATSv H0e H1e H2e H3e H4e H5e H6e H7e H8e HTe HATS0e HATS1e HATS2e HATS3e HATS4e HATS5e HATS6e HATS7e HATS8e HATSe H0p H1p H2pH3p H4p H5p H6p H7p H8p HTp HATS0p HATS1p HATS2p HATS3p HATS4p HATS5p HATS6p HATS7p HATS8p HATSp H0i H1i H2i H3i H4i H5i H6i H7i H8iHTi HATS0i HATS1i HATS2i HATS3i HATS4i HATS5i HATS6i HATS7i HATS8i HATSi H0s H1s H2s H3s H4s H5s H6s H7s H8s HTs HATS0s HATS1s HATS2s HATS3s HATS4s HATS5s HATS6s HATS7s HATS8s HATSs RCON RARS REIG R1u R2u R3u R4u R5u R6u R7u R8u RTu R1u+ R2u+ R3u+ R4u+ R5u+ R6u+ R7u+ R8u+RTu+ R1m R2m R3m R4m R5m R6m R7m R8m RTm R1m+ R2m+ R3m+ R4m+ R5m+ R6m+ R7m+ R8m+ RTm+ R1v R2v R3v R4v R5v R6v R7vR8v RTv R1v+ R2v+ R3v+ R4v+ R5v+ R6v+ R7v+ R8v+ RTv+ R1e R2e R3e R4e R5e R6e R7e R8e RTe R1e+ R2e+ R3e+ R4e+ R5e+ R6e+R7e+ R8e+ RTe+ R1p R2p R3p R4p R5p R6p R7p R8p RTp R1p+ R2p+ R3p+ R4p+ R5p+ R6p+ R7p+ R8p+ RTp+ R1i R2i R3i R4i R5iR6i R7i R8i RTi R1i+ R2i+ R3i+ R4i+ R5i+ R6i+ R7i+ R8i+ RTi+ R1s R2s R3s R4s R5s R6s R7s R8s RTs R1s+ R2s+ R3s+ R4s+R5s+ R6s+ R7s+ R8s+ RTs+ DP01 DP02 DP03 DP04 DP05 DP06 DP07 DP08 DP09 DP10 DP11 DP12 DP13 DP14 DP15 DP16 DP17 DP18 DP19 DP20 SP01SP02 SP03 SP04 SP05 SP06 SP07 SP08 SP09 SP10 SP11 SP12 SP13 SP14 SP15 SP16 SP17 SP18 SP19 SP20 SHP2 nCp nCs nCt nCq nCrs nCrtnCrq nCar nCbH nCb- nCconj nR=Cp nR=Cs nR=Ct n=C= nR#CH/X nR#C- nROCN nArOCN nRNCO nArNCO nRSCN nArSCN nRNCS nArNCS nRCOOH nArCOOH nRCOOR nArCOOR nRCONH2 nArCONH2 nRCONHR nArCONHR nRCONR2 nArCONR2 nROCON nArOCON nRCOX nArCOX nRCSOH nArCSOH nRCSSH nArCSSH nRCOSR nArCOSR nRCSSR nArCSSR nRCHO nArCHO nRCO nArCO nCONN nC=O(O)2 nN=C-N< nC(=N)N2 nRC=N nArC=N nRCNO nArCNO nRNH2 nArNH2 nRNHR nArNHR nRNR2 nArNR2 nN-N nN=N nRCN nArCN nN+ nNq nRNHO nArNHO nRNNOx nArNNOx nRNO nArNO nRNO2 nArNO2 nN(CO)2 nC=N-N< nROH nArOH nOHp nOHs nOHt nROR nArOR nROX nArOX nO(C=O)2 nH2O nSH nC=S nRSR nRSSR nSO nS(=O)2 nSOH nSOOH nSO2OH nSO3OH nSO2 nSO3 nSO4 nSO2N nPO3 nPO4 nPR3 nP(=O)O2R nP(=O)R3/nPR5 nCH2RX nCHR2X nCR3X nR=CHX nR=CRX nR#CX nCHRX2 nCR2X2 nR=CX2 nCRX3 nArX nCXr nCXr= nCconjX nAziridines nOxiranes nThiranes nAzetidines nOxetanes nThioethanes nBeta-Lactams nPyrrolidines nOxolanes ntH-Thiophenes nPyrroles nPyrazoles nImidazoles nFuranes nThiophenes nOxazoles nIsoxazoles nThiazoles nIsothiazoles nTriazoles nPyridines nPyridazines nPyrimidines nPyrazines n135-Triazines n124-Triazines nHDon nHAcc nHBonds C-001 C-002 C-003 C-004 C-005 C-006 C-007 C-008 C-009 C-010 C-011 C-012 C-013 C-014 C-015 C-016 C-017 C-018 C-019 C-020 C-021 C-022 C-023 C-024 C-025 C-026 C-027 C-028 C-029 C-030 C-031 C-032 C-033 C-034 C-035 C-036 C-037 C-038 C-039 C-040 C-041 C-042 C-043 C-044 H-046 H-047 H-048 H-049 H-050 H-051 H-052 H-053 H-054 H-055 O-056 O-057 O-058 O-059 O-060 O-061 O-062 O-063 Se-064 Se-065 N-066 N-067 N-068 N-069 N-070 N-071 N-072 N-073 N-074 N-075 N-076 N-077 N-078 N-079 F-081 F-082 F-083 F-084 F-085 Cl-086 Cl-087 Cl-088 Cl-089 Cl-090 Br-091 Br-092 Br-093 Br-094 Br-095 I-096 I-097 I-098 I-099 I-100 F-101 Cl-102 Br-103 I-104 S-106 S-107 S-108 S-109 S-110 Si-111 B-112 P-115 P-116 P-117 P-118 P-119 P-120 SsCH3 SdCH2 SssCH2 StCH SdsCH SaaCH SsssCH SddC StsC SdssC SaasC SaaaC SssssC SsNH2 SssNH SdNH SsssN SdsN SaaN StN SsNH3+ SssNH2+ SdNH2+ SsssNH+ SssssN+ SddsN SaasN SaaNH SsOH SdO SssOSaaO SsPH2 SssPH SsssP SdsssP SddsP SsssssP SsSH SdS SssS SaaS SdssS SddssS SssssssS SsF SsCl SsBr SsI SsLi SssBe SssssBe- SsBH2 SssBH SsssB SssssB- SsGeH3 SssGeH2 SsssGeH SssssGe SsAsH2 SssAsH SsssAs SsssssAs SdsssAs SddsAs SsSeH SdSe SssSe SaaSe SdssSe SssssssSe SddssSe SsSnH3 SssSnH2 SsssSnH SssssSn SsPbH3 SssPbH2 SsssPbH SssssPb SsSiH3 SssSiH2 SsssSiH SssssSi NsCH3 NdCH2 NssCH2 NtCH NdsCH NaaCH NsssCH NddC NtsC NdssC NaasC NaaaC NssssC NsNH2 NssNH NdNH NsssN NdsNNaaN NtN NsNH3+ NssNH2+ NdNH2+ NsssNH+ NssssN+ NddsN NaasN NaaNH NsOH NdO NssO NaaO NsPH2 NssPH NsssP NdsssP NddsP NsssssP NsSH NdS NssS NaaS NdssS NddssS NssssssS NsF NsCl NsBr NsI NsLi NssBe NssssBe- NsBH2 NssBH NsssB NssssB- NsGeH3 NssGeH2 NsssGeH NssssGe NsAsH2 NssAsH NsssAs NsssssAs NdsssAs NddsAs NsSeH NdSe NssSe NaaSe NdssSe NssssssSe NddssSe NsSnH3 NssSnH2 NsssSnH NssssSn NsPbH3 NssPbH2 NsssPbH NssssPb NsSiH3 NssSiH2 NsssSiH NssssSi CATS2D_00_DD CATS2D_01_DD CATS2D_02_DD CATS2D_03_DD CATS2D_04_DD CATS2D_05_DD CATS2D_06_DD CATS2D_07_DD CATS2D_08_DD CATS2D_09_DD CATS2D_00_DA CATS2D_01_DA CATS2D_02_DA CATS2D_03_DA CATS2D_04_DACATS2D_05_DA CATS2D_06_DA CATS2D_07_DA CATS2D_08_DA CATS2D_09_DA CATS2D_00_DP CATS2D_01_DP CATS2D_02_DP CATS2D_03_DP CATS2D_04_DP CATS2D_05_DP CATS2D_06_DP CATS2D_07_DPCATS2D_08_DP CATS2D_09_DP CATS2D_00_DN CATS2D_01_DN CATS2D_02_DN CATS2D_03_DN CATS2D_04_DN CATS2D_05_DN CATS2D_06_DN CATS2D_07_DN CATS2D_08_DN CATS2D_09_DN CATS2D_00_DLCATS2D_01_DL CATS2D_02_DL CATS2D_03_DL CATS2D_04_DL CATS2D_05_DL CATS2D_06_DL CATS2D_07_DL CATS2D_08_DL CATS2D_09_DL CATS2D_00_AA CATS2D_01_AA CATS2D_02_AA CATS2D_03_AACATS2D_04_AA CATS2D_05_AA CATS2D_06_AA CATS2D_07_AA CATS2D_08_AA CATS2D_09_AA CATS2D_00_AP CATS2D_01_AP CATS2D_02_AP CATS2D_03_AP CATS2D_04_AP CATS2D_05_AP CATS2D_06_APCATS2D_07_AP CATS2D_08_AP CATS2D_09_AP CATS2D_00_AN CATS2D_01_AN CATS2D_02_AN CATS2D_03_AN CATS2D_04_AN CATS2D_05_AN CATS2D_06_AN CATS2D_07_AN CATS2D_08_AN CATS2D_09_ANCATS2D_00_AL CATS2D_01_AL CATS2D_02_AL CATS2D_03_AL CATS2D_04_AL CATS2D_05_AL CATS2D_06_AL CATS2D_07_AL CATS2D_08_AL CATS2D_09_AL CATS2D_00_PP CATS2D_01_PP CATS2D_02_PPCATS2D_03_PP CATS2D_04_PP CATS2D_05_PP CATS2D_06_PP CATS2D_07_PP CATS2D_08_PP CATS2D_09_PP CATS2D_00_PN CATS2D_01_PN CATS2D_02_PN CATS2D_03_PN CATS2D_04_PN CATS2D_05_PNCATS2D_06_PN CATS2D_07_PN CATS2D_08_PN CATS2D_09_PN CATS2D_00_PL CATS2D_01_PL CATS2D_02_PL CATS2D_03_PL CATS2D_04_PL CATS2D_05_PL CATS2D_06_PL CATS2D_07_PL CATS2D_08_PLCATS2D_09_PL CATS2D_00_NN CATS2D_01_NN CATS2D_02_NN CATS2D_03_NN CATS2D_04_NN CATS2D_05_NN CATS2D_06_NN CATS2D_07_NN CATS2D_08_NN CATS2D_09_NN CATS2D_00_NL CATS2D_01_NLCATS2D_02_NL CATS2D_03_NL CATS2D_04_NL CATS2D_05_NL CATS2D_06_NL CATS2D_07_NL CATS2D_08_NL CATS2D_09_NL CATS2D_00_LL CATS2D_01_LL CATS2D_02_LL CATS2D_03_LL CATS2D_04_LLCATS2D_05_LL CATS2D_06_LL CATS2D_07_LL CATS2D_08_LL CATS2D_09_LL T(N..N) T(N..O) T(N..S) T(N..P) T(N..F) T(N..Cl) T(N..Br) T(N..I) T(O..O) T(O..S) T(O..P) T(O..F) T(O..Cl) T(O..Br) T(O..I) T(S..S) T(S..P) T(S..F) T(S..Cl) T(S..Br) T(S..I) T(P..P) T(P..F) T(P..Cl) T(P..Br) T(P..I) T(F..F) T(F..Cl) T(F..Br) T(F..I) T(Cl..Cl) T(Cl..Br) T(Cl..I) T(Br..Br) T(Br..I) T(I..I) B01[C-C] B01[C-N] B01[C-O] B01[C-S] B01[C-P] B01[C-F] B01[C-Cl] B01[C-Br] B01[C-I] B01[C-B] B01[C-Si] B01[C-X] B01[N-N] B01[N-O] B01[N-S] B01[N-P] B01[N-F] B01[N-Cl] B01[N-Br] B01[N-I] B01[N-B] B01[N-Si] B01[N-X] B01[O-O] B01[O-S] B01[O-P] B01[O-F] B01[O-Cl] B01[O-Br] B01[O-I] B01[O-B] B01[O-Si] B01[O-X] B01[S-S] B01[S-P] B01[S-F] B01[S-Cl] B01[S-Br] B01[S-I] B01[S-B] B01[S-Si] B01[S-X] B01[P-P] B01[P-F] B01[P-Cl] B01[P-Br] B01[P-I] B01[P-B] B01[P-Si] B01[P-X] B01[F-F] B01[F-Cl] B01[F-Br] B01[F-I] B01[F-B] B01[F-Si] B01[F-X] B01[Cl-Cl] B01[Cl-Br] B01[Cl-I] B01[Cl-B] B01[Cl-Si] B01[Cl-X] B01[Br-Br] B01[Br-I] B01[Br-B] B01[Br-Si] B01[Br-X] B01[I-I] B01[I-B] B01[I-Si] B01[I-X] B01[B-B] B01[B-Si] B01[B-X] B01[Si-Si] B01[Si-X] B01[X-X] B02[C-C] B02[C-N] B02[C-O] B02[C-S] B02[C-P] B02[C-F] B02[C-Cl] B02[C-Br] B02[C-I] B02[C-B] B02[C-Si] B02[C-X] B02[N-N] B02[N-O] B02[N-S] B02[N-P] B02[N-F] B02[N-Cl] B02[N-Br] B02[N-I] B02[N-B] B02[N-Si] B02[N-X] B02[O-O] B02[O-S] B02[O-P] B02[O-F] B02[O-Cl] B02[O-Br] B02[O-I] B02[O-B] B02[O-Si] B02[O-X] B02[S-S] B02[S-P] B02[S-F] B02[S-Cl] B02[S-Br] B02[S-I] B02[S-B] B02[S-Si] B02[S-X] B02[P-P] B02[P-F] B02[P-Cl] B02[P-Br] B02[P-I] B02[P-B] B02[P-Si] B02[P-X] B02[F-F] B02[F-Cl] B02[F-Br] B02[F-I] B02[F-B] B02[F-Si] B02[F-X] B02[Cl-Cl] B02[Cl-Br] B02[Cl-I] B02[Cl-B] B02[Cl-Si] B02[Cl-X] B02[Br-Br] B02[Br-I] B02[Br-B] B02[Br-Si] B02[Br-X] B02[I-I] B02[I-B] B02[I-Si] B02[I-X] B02[B-B] B02[B-Si] B02[B-X] B02[Si-Si] B02[Si-X] B02[X-X] B03[C-C] B03[C-N] B03[C-O] B03[C-S] B03[C-P] B03[C-F] B03[C-Cl] B03[C-Br] B03[C-I] B03[C-B] B03[C-Si] B03[C-X] B03[N-N] B03[N-O] B03[N-S] B03[N-P] B03[N-F] B03[N-Cl] B03[N-Br] B03[N-I] B03[N-B] B03[N-Si] B03[N-X] B03[O-O] B03[O-S] B03[O-P] B03[O-F] B03[O-Cl] B03[O-Br] B03[O-I] B03[O-B] B03[O-Si] B03[O-X] B03[S-S] B03[S-P] B03[S-F] B03[S-Cl] B03[S-Br] B03[S-I] B03[S-B] B03[S-Si] B03[S-X] B03[P-P] B03[P-F] B03[P-Cl] B03[P-Br] B03[P-I] B03[P-B] B03[P-Si] B03[P-X] B03[F-F] B03[F-Cl] B03[F-Br] B03[F-I] B03[F-B] B03[F-Si] B03[F-X] B03[Cl-Cl] B03[Cl-Br] B03[Cl-I] B03[Cl-B] B03[Cl-Si] B03[Cl-X] B03[Br-Br] B03[Br-I] B03[Br-B] B03[Br-Si] B03[Br-X] B03[I-I] B03[I-B] B03[I-Si] B03[I-X] B03[B-B] B03[B-Si] B03[B-X] B03[Si-Si] B03[Si-X] B03[X-X] B04[C-C] B04[C-N] B04[C-O] B04[C-S] B04[C-P] B04[C-F] B04[C-Cl] B04[C-Br] B04[C-I] B04[C-B] B04[C-Si] B04[C-X] B04[N-N] B04[N-O] B04[N-S] B04[N-P] B04[N-F] B04[N-Cl] B04[N-Br] B04[N-I] B04[N-B] B04[N-Si] B04[N-X] B04[O-O] B04[O-S] B04[O-P] B04[O-F] B04[O-Cl] B04[O-Br] B04[O-I] B04[O-B] B04[O-Si] B04[O-X] B04[S-S] B04[S-P] B04[S-F] B04[S-Cl] B04[S-Br] B04[S-I] B04[S-B] B04[S-Si] B04[S-X] B04[P-P] B04[P-F] B04[P-Cl] B04[P-Br] B04[P-I] B04[P-B] B04[P-Si] B04[P-X] B04[F-F] B04[F-Cl] B04[F-Br] B04[F-I] B04[F-B] B04[F-Si] B04[F-X] B04[Cl-Cl] B04[Cl-Br] B04[Cl-I] B04[Cl-B] B04[Cl-Si] B04[Cl-X] B04[Br-Br] B04[Br-I] B04[Br-B] B04[Br-Si] B04[Br-X] B04[I-I] B04[I-B] B04[I-Si] B04[I-X] B04[B-B] B04[B-Si] B04[B-X] B04[Si-Si] B04[Si-X] B04[X-X] B05[C-C] B05[C-N] B05[C-O] B05[C-S] B05[C-P] B05[C-F] B05[C-Cl] B05[C-Br] B05[C-I] B05[C-B] B05[C-Si] B05[C-X] B05[N-N] B05[N-O] B05[N-S] B05[N-P] B05[N-F] B05[N-Cl] B05[N-Br] B05[N-I] B05[N-B] B05[N-Si] B05[N-X] B05[O-O] B05[O-S] B05[O-P] B05[O-F] B05[O-Cl] B05[O-Br] B05[O-I] B05[O-B] B05[O-Si] B05[O-X] B05[S-S] B05[S-P] B05[S-F] B05[S-Cl] B05[S-Br] B05[S-I] B05[S-B] B05[S-Si] B05[S-X] B05[P-P] B05[P-F] B05[P-Cl] B05[P-Br] B05[P-I] B05[P-B] B05[P-Si] B05[P-X] B05[F-F] B05[F-Cl] B05[F-Br] B05[F-I] B05[F-B] B05[F-Si] B05[F-X] B05[Cl-Cl] B05[Cl-Br] B05[Cl-I] B05[Cl-B] B05[Cl-Si] B05[Cl-X] B05[Br-Br] B05[Br-I] B05[Br-B] B05[Br-Si] B05[Br-X] B05[I-I] B05[I-B] B05[I-Si] B05[I-X] B05[B-B] B05[B-Si] B05[B-X] B05[Si-Si] B05[Si-X] B05[X-X] B06[C-C] B06[C-N] B06[C-O] B06[C-S] B06[C-P] B06[C-F] B06[C-Cl] B06[C-Br] B06[C-I] B06[C-B] B06[C-Si] B06[C-X] B06[N-N] B06[N-O] B06[N-S] B06[N-P] B06[N-F] B06[N-Cl] B06[N-Br] B06[N-I] B06[N-B] B06[N-Si] B06[N-X] B06[O-O] B06[O-S] B06[O-P] B06[O-F] B06[O-Cl] B06[O-Br] B06[O-I] B06[O-B] B06[O-Si] B06[O-X] B06[S-S] B06[S-P] B06[S-F] B06[S-Cl] B06[S-Br] B06[S-I] B06[S-B] B06[S-Si] B06[S-X] B06[P-P] B06[P-F] B06[P-Cl] B06[P-Br] B06[P-I] B06[P-B] B06[P-Si] B06[P-X] B06[F-F] B06[F-Cl] B06[F-Br] B06[F-I] B06[F-B] B06[F-Si] B06[F-X] B06[Cl-Cl] B06[Cl-Br] B06[Cl-I] B06[Cl-B] B06[Cl-Si] B06[Cl-X] B06[Br-Br] B06[Br-I] B06[Br-B] B06[Br-Si] B06[Br-X] B06[I-I] B06[I-B] B06[I-Si] B06[I-X] B06[B-B] B06[B-Si] B06[B-X] B06[Si-Si] B06[Si-X] B06[X-X] B07[C-C] B07[C-N] B07[C-O] B07[C-S] B07[C-P] B07[C-F] B07[C-Cl] B07[C-Br] B07[C-I] B07[C-B] B07[C-Si] B07[C-X] B07[N-N] B07[N-O] B07[N-S] B07[N-P] B07[N-F] B07[N-Cl] B07[N-Br] B07[N-I] B07[N-B] B07[N-Si] B07[N-X] B07[O-O] B07[O-S] B07[O-P] B07[O-F] B07[O-Cl] B07[O-Br] B07[O-I] B07[O-B] B07[O-Si] B07[O-X] B07[S-S] B07[S-P] B07[S-F] B07[S-Cl] B07[S-Br] B07[S-I] B07[S-B] B07[S-Si] B07[S-X] B07[P-P] B07[P-F] B07[P-Cl] B07[P-Br] B07[P-I] B07[P-B] B07[P-Si] B07[P-X] B07[F-F] B07[F-Cl] B07[F-Br] B07[F-I] B07[F-B] B07[F-Si] B07[F-X] B07[Cl-Cl] B07[Cl-Br] B07[Cl-I] B07[Cl-B] B07[Cl-Si] B07[Cl-X] B07[Br-Br] B07[Br-I] B07[Br-B] B07[Br-Si] B07[Br-X] B07[I-I] B07[I-B] B07[I-Si] B07[I-X] B07[B-B] B07[B-Si] B07[B-X] B07[Si-Si] B07[Si-X] B07[X-X] B08[C-C] B08[C-N] B08[C-O] B08[C-S] B08[C-P] B08[C-F] B08[C-Cl] B08[C-Br] B08[C-I] B08[C-B] B08[C-Si] B08[C-X] B08[N-N] B08[N-O] B08[N-S] B08[N-P] B08[N-F] B08[N-Cl] B08[N-Br] B08[N-I] B08[N-B] B08[N-Si] B08[N-X] B08[O-O] B08[O-S] B08[O-P] B08[O-F] B08[O-Cl] B08[O-Br] B08[O-I] B08[O-B] B08[O-Si] B08[O-X] B08[S-S] B08[S-P] B08[S-F] B08[S-Cl] B08[S-Br] B08[S-I] B08[S-B] B08[S-Si] B08[S-X] B08[P-P] B08[P-F] B08[P-Cl] B08[P-Br] B08[P-I] B08[P-B] B08[P-Si] B08[P-X] B08[F-F] B08[F-Cl] B08[F-Br] B08[F-I] B08[F-B] B08[F-Si] B08[F-X] B08[Cl-Cl] B08[Cl-Br] B08[Cl-I] B08[Cl-B] B08[Cl-Si] B08[Cl-X] B08[Br-Br] B08[Br-I] B08[Br-B] B08[Br-Si] B08[Br-X] B08[I-I] B08[I-B] B08[I-Si] B08[I-X] B08[B-B] B08[B-Si] B08[B-X] B08[Si-Si] B08[Si-X] B08[X-X] B09[C-C] B09[C-N] B09[C-O] B09[C-S] B09[C-P] B09[C-F] B09[C-Cl] B09[C-Br] B09[C-I] B09[C-B] B09[C-Si] B09[C-X] B09[N-N] B09[N-O] B09[N-S] B09[N-P] B09[N-F] B09[N-Cl] B09[N-Br] B09[N-I] B09[N-B] B09[N-Si] B09[N-X] B09[O-O] B09[O-S] B09[O-P] B09[O-F] B09[O-Cl] B09[O-Br] B09[O-I] B09[O-B] B09[O-Si] B09[O-X] B09[S-S] B09[S-P] B09[S-F] B09[S-Cl] B09[S-Br] B09[S-I] B09[S-B] B09[S-Si] B09[S-X] B09[P-P] B09[P-F] B09[P-Cl] B09[P-Br] B09[P-I] B09[P-B] B09[P-Si] B09[P-X] B09[F-F] B09[F-Cl] B09[F-Br] B09[F-I] B09[F-B] B09[F-Si] B09[F-X] B09[Cl-Cl] B09[Cl-Br] B09[Cl-I] B09[Cl-B] B09[Cl-Si] B09[Cl-X] B09[Br-Br] B09[Br-I] B09[Br-B] B09[Br-Si] B09[Br-X] B09[I-I] B09[I-B] B09[I-Si] B09[I-X] B09[B-B] B09[B-Si] B09[B-X] B09[Si-Si] B09[Si-X] B09[X-X] B10[C-C] B10[C-N] B10[C-O] B10[C-S] B10[C-P] B10[C-F] B10[C-Cl] B10[C-Br] B10[C-I] B10[C-B] B10[C-Si] B10[C-X] B10[N-N] B10[N-O] B10[N-S] B10[N-P] B10[N-F] B10[N-Cl] B10[N-Br] B10[N-I] B10[N-B] B10[N-Si] B10[N-X] B10[O-O] B10[O-S] B10[O-P] B10[O-F] B10[O-Cl] B10[O-Br] B10[O-I] B10[O-B] B10[O-Si] B10[O-X] B10[S-S] B10[S-P] B10[S-F] B10[S-Cl] B10[S-Br] B10[S-I] B10[S-B] B10[S-Si] B10[S-X] B10[P-P] B10[P-F] B10[P-Cl] B10[P-Br] B10[P-I] B10[P-B] B10[P-Si] B10[P-X] B10[F-F] B10[F-Cl] B10[F-Br] B10[F-I] B10[F-B] B10[F-Si] B10[F-X] B10[Cl-Cl] B10[Cl-Br] B10[Cl-I] B10[Cl-B] B10[Cl-Si] B10[Cl-X] B10[Br-Br] B10[Br-I] B10[Br-B] B10[Br-Si] B10[Br-X] B10[I-I] B10[I-B] B10[I-Si] B10[I-X] B10[B-B] B10[B-Si] B10[B-X] B10[Si-Si] B10[Si-X] B10[X-X] F01[C-C] F01[C-N] F01[C-O] F01[C-S] F01[C-P] F01[C-F] F01[C-Cl] F01[C-Br] F01[C-I] F01[C-B] F01[C-Si] F01[C-X] F01[N-N] F01[N-O] F01[N-S] F01[N-P] F01[N-F] F01[N-Cl] F01[N-Br] F01[N-I] F01[N-B] F01[N-Si] F01[N-X] F01[O-O] F01[O-S] F01[O-P] F01[O-F] F01[O-Cl] F01[O-Br] F01[O-I] F01[O-B] F01[O-Si] F01[O-X] F01[S-S] F01[S-P] F01[S-F] F01[S-Cl] F01[S-Br] F01[S-I] F01[S-B] F01[S-Si] F01[S-X] F01[P-P] F01[P-F] F01[P-Cl] F01[P-Br] F01[P-I] F01[P-B] F01[P-Si] F01[P-X] F01[F-F] F01[F-Cl] F01[F-Br] F01[F-I] F01[F-B] F01[F-Si] F01[F-X] F01[Cl-Cl] F01[Cl-Br] F01[Cl-I] F01[Cl-B] F01[Cl-Si] F01[Cl-X] F01[Br-Br] F01[Br-I] F01[Br-B] F01[Br-Si] F01[Br-X] F01[I-I] F01[I-B] F01[I-Si] F01[I-X] F01[B-B] F01[B-Si] F01[B-X] F01[Si-Si] F01[Si-X] F01[X-X] F02[C-C] F02[C-N] F02[C-O] F02[C-S] F02[C-P] F02[C-F] F02[C-Cl] F02[C-Br] F02[C-I] F02[C-B] F02[C-Si] F02[C-X] F02[N-N] F02[N-O] F02[N-S] F02[N-P] F02[N-F] F02[N-Cl] F02[N-Br] F02[N-I] F02[N-B] F02[N-Si] F02[N-X] F02[O-O] F02[O-S] F02[O-P] F02[O-F] F02[O-Cl] F02[O-Br] F02[O-I] F02[O-B] F02[O-Si] F02[O-X] F02[S-S] F02[S-P] F02[S-F] F02[S-Cl] F02[S-Br] F02[S-I] F02[S-B] F02[S-Si] F02[S-X] F02[P-P] F02[P-F] F02[P-Cl] F02[P-Br] F02[P-I] F02[P-B] F02[P-Si] F02[P-X] F02[F-F] F02[F-Cl] F02[F-Br] F02[F-I] F02[F-B] F02[F-Si] F02[F-X] F02[Cl-Cl] F02[Cl-Br] F02[Cl-I] F02[Cl-B] F02[Cl-Si] F02[Cl-X] F02[Br-Br] F02[Br-I] F02[Br-B] F02[Br-Si] F02[Br-X] F02[I-I] F02[I-B] F02[I-Si] F02[I-X] F02[B-B] F02[B-Si] F02[B-X] F02[Si-Si] F02[Si-X] F02[X-X] F03[C-C] F03[C-N] F03[C-O] F03[C-S] F03[C-P] F03[C-F] F03[C-Cl] F03[C-Br] F03[C-I] F03[C-B] F03[C-Si] F03[C-X] F03[N-N] F03[N-O] F03[N-S] F03[N-P] F03[N-F] F03[N-Cl] F03[N-Br] F03[N-I] F03[N-B] F03[N-Si] F03[N-X] F03[O-O] F03[O-S] F03[O-P] F03[O-F] F03[O-Cl] F03[O-Br] F03[O-I] F03[O-B] F03[O-Si] F03[O-X] F03[S-S] F03[S-P] F03[S-F] F03[S-Cl] F03[S-Br] F03[S-I] F03[S-B] F03[S-Si] F03[S-X] F03[P-P] F03[P-F] F03[P-Cl] F03[P-Br] F03[P-I] F03[P-B] F03[P-Si] F03[P-X] F03[F-F] F03[F-Cl] F03[F-Br] F03[F-I] F03[F-B] F03[F-Si] F03[F-X] F03[Cl-Cl] F03[Cl-Br] F03[Cl-I] F03[Cl-B] F03[Cl-Si] F03[Cl-X] F03[Br-Br] F03[Br-I] F03[Br-B] F03[Br-Si] F03[Br-X] F03[I-I] F03[I-B] F03[I-Si] F03[I-X] F03[B-B] F03[B-Si] F03[B-X] F03[Si-Si] F03[Si-X] F03[X-X] F04[C-C] F04[C-N] F04[C-O] F04[C-S] F04[C-P] F04[C-F] F04[C-Cl] F04[C-Br] F04[C-I] F04[C-B] F04[C-Si] F04[C-X] F04[N-N] F04[N-O] F04[N-S] F04[N-P] F04[N-F] F04[N-Cl] F04[N-Br] F04[N-I] F04[N-B] F04[N-Si] F04[N-X] F04[O-O] F04[O-S] F04[O-P] F04[O-F] F04[O-Cl] F04[O-Br] F04[O-I] F04[O-B] F04[O-Si] F04[O-X] F04[S-S] F04[S-P] F04[S-F] F04[S-Cl] F04[S-Br] F04[S-I] F04[S-B] F04[S-Si] F04[S-X] F04[P-P] F04[P-F] F04[P-Cl] F04[P-Br] F04[P-I] F04[P-B] F04[P-Si] F04[P-X] F04[F-F] F04[F-Cl] F04[F-Br] F04[F-I] F04[F-B] F04[F-Si] F04[F-X] F04[Cl-Cl] F04[Cl-Br] F04[Cl-I] F04[Cl-B] F04[Cl-Si] F04[Cl-X] F04[Br-Br] F04[Br-I] F04[Br-B] F04[Br-Si] F04[Br-X] F04[I-I] F04[I-B] F04[I-Si] F04[I-X] F04[B-B] F04[B-Si] F04[B-X] F04[Si-Si] F04[Si-X] F04[X-X] F05[C-C] F05[C-N] F05[C-O] F05[C-S] F05[C-P] F05[C-F] F05[C-Cl] F05[C-Br] F05[C-I] F05[C-B] F05[C-Si] F05[C-X] F05[N-N] F05[N-O] F05[N-S] F05[N-P] F05[N-F] F05[N-Cl] F05[N-Br] F05[N-I] F05[N-B] F05[N-Si] F05[N-X] F05[O-O] F05[O-S] F05[O-P] F05[O-F] F05[O-Cl] F05[O-Br] F05[O-I] F05[O-B] F05[O-Si] F05[O-X] F05[S-S] F05[S-P] F05[S-F] F05[S-Cl] F05[S-Br] F05[S-I] F05[S-B] F05[S-Si] F05[S-X] F05[P-P] F05[P-F] F05[P-Cl] F05[P-Br] F05[P-I] F05[P-B] F05[P-Si] F05[P-X] F05[F-F] F05[F-Cl] F05[F-Br] F05[F-I] F05[F-B] F05[F-Si] F05[F-X] F05[Cl-Cl] F05[Cl-Br] F05[Cl-I] F05[Cl-B] F05[Cl-Si] F05[Cl-X] F05[Br-Br] F05[Br-I] F05[Br-B] F05[Br-Si] F05[Br-X] F05[I-I] F05[I-B] F05[I-Si] F05[I-X] F05[B-B] F05[B-Si] F05[B-X] F05[Si-Si] F05[Si-X] F05[X-X] F06[C-C] F06[C-N] F06[C-O] F06[C-S] F06[C-P] F06[C-F] F06[C-Cl] F06[C-Br] F06[C-I] F06[C-B] F06[C-Si] F06[C-X] F06[N-N] F06[N-O] F06[N-S] F06[N-P] F06[N-F] F06[N-Cl] F06[N-Br] F06[N-I] F06[N-B] F06[N-Si] F06[N-X] F06[O-O] F06[O-S] F06[O-P] F06[O-F] F06[O-Cl] F06[O-Br] F06[O-I] F06[O-B] F06[O-Si] F06[O-X] F06[S-S] F06[S-P] F06[S-F] F06[S-Cl] F06[S-Br] F06[S-I] F06[S-B] F06[S-Si] F06[S-X] F06[P-P] F06[P-F] F06[P-Cl] F06[P-Br] F06[P-I] F06[P-B] F06[P-Si] F06[P-X] F06[F-F] F06[F-Cl] F06[F-Br] F06[F-I] F06[F-B] F06[F-Si] F06[F-X] F06[Cl-Cl] F06[Cl-Br] F06[Cl-I] F06[Cl-B] F06[Cl-Si] F06[Cl-X] F06[Br-Br] F06[Br-I] F06[Br-B] F06[Br-Si] F06[Br-X] F06[I-I] F06[I-B] F06[I-Si] F06[I-X] F06[B-B] F06[B-Si] F06[B-X] F06[Si-Si] F06[Si-X] F06[X-X] F07[C-C] F07[C-N] F07[C-O] F07[C-S] F07[C-P] F07[C-F] F07[C-Cl] F07[C-Br] F07[C-I] F07[C-B] F07[C-Si] F07[C-X] F07[N-N] F07[N-O] F07[N-S] F07[N-P] F07[N-F] F07[N-Cl] F07[N-Br] F07[N-I] F07[N-B] F07[N-Si] F07[N-X] F07[O-O] F07[O-S] F07[O-P] F07[O-F] F07[O-Cl] F07[O-Br] F07[O-I] F07[O-B] F07[O-Si] F07[O-X] F07[S-S] F07[S-P] F07[S-F] F07[S-Cl] F07[S-Br] F07[S-I] F07[S-B] F07[S-Si] F07[S-X] F07[P-P] F07[P-F] F07[P-Cl] F07[P-Br] F07[P-I] F07[P-B] F07[P-Si] F07[P-X] F07[F-F] F07[F-Cl] F07[F-Br] F07[F-I] F07[F-B] F07[F-Si] F07[F-X] F07[Cl-Cl] F07[Cl-Br] F07[Cl-I] F07[Cl-B] F07[Cl-Si] F07[Cl-X] F07[Br-Br] F07[Br-I] F07[Br-B] F07[Br-Si] F07[Br-X] F07[I-I] F07[I-B] F07[I-Si] F07[I-X] F07[B-B] F07[B-Si] F07[B-X] F07[Si-Si] F07[Si-X] F07[X-X] F08[C-C] F08[C-N] F08[C-O] F08[C-S] F08[C-P] F08[C-F] F08[C-Cl] F08[C-Br] F08[C-I] F08[C-B] F08[C-Si] F08[C-X] F08[N-N] F08[N-O] F08[N-S] F08[N-P] F08[N-F] F08[N-Cl] F08[N-Br] F08[N-I] F08[N-B] F08[N-Si] F08[N-X] F08[O-O] F08[O-S] F08[O-P] F08[O-F] F08[O-Cl] F08[O-Br] F08[O-I] F08[O-B] F08[O-Si] F08[O-X] F08[S-S] F08[S-P] F08[S-F] F08[S-Cl] F08[S-Br] F08[S-I] F08[S-B] F08[S-Si] F08[S-X] F08[P-P] F08[P-F] F08[P-Cl] F08[P-Br] F08[P-I] F08[P-B] F08[P-Si] F08[P-X] F08[F-F] F08[F-Cl] F08[F-Br] F08[F-I] F08[F-B] F08[F-Si] F08[F-X] F08[Cl-Cl] F08[Cl-Br] F08[Cl-I] F08[Cl-B] F08[Cl-Si] F08[Cl-X] F08[Br-Br] F08[Br-I] F08[Br-B] F08[Br-Si] F08[Br-X] F08[I-I] F08[I-B] F08[I-Si] F08[I-X] F08[B-B] F08[B-Si] F08[B-X] F08[Si-Si] F08[Si-X] F08[X-X] F09[C-C] F09[C-N] F09[C-O] F09[C-S] F09[C-P] F09[C-F] F09[C-Cl] F09[C-Br] F09[C-I] F09[C-B] F09[C-Si] F09[C-X] F09[N-N] F09[N-O] F09[N-S] F09[N-P] F09[N-F] F09[N-Cl] F09[N-Br] F09[N-I] F09[N-B] F09[N-Si] F09[N-X] F09[O-O] F09[O-S] F09[O-P] F09[O-F] F09[O-Cl] F09[O-Br] F09[O-I] F09[O-B] F09[O-Si] F09[O-X] F09[S-S] F09[S-P] F09[S-F] F09[S-Cl] F09[S-Br] F09[S-I] F09[S-B] F09[S-Si] F09[S-X] F09[P-P] F09[P-F] F09[P-Cl] F09[P-Br] F09[P-I] F09[P-B] F09[P-Si] F09[P-X] F09[F-F] F09[F-Cl] F09[F-Br] F09[F-I] F09[F-B] F09[F-Si] F09[F-X] F09[Cl-Cl] F09[Cl-Br] F09[Cl-I] F09[Cl-B] F09[Cl-Si] F09[Cl-X] F09[Br-Br] F09[Br-I] F09[Br-B] F09[Br-Si] F09[Br-X] F09[I-I] F09[I-B] F09[I-Si] F09[I-X] F09[B-B] F09[B-Si] F09[B-X] F09[Si-Si] F09[Si-X] F09[X-X] F10[C-C] F10[C-N] F10[C-O] F10[C-S] F10[C-P] F10[C-F] F10[C-Cl] F10[C-Br] F10[C-I] F10[C-B] F10[C-Si] F10[C-X] F10[N-N] F10[N-O] F10[N-S] F10[N-P] F10[N-F] F10[N-Cl] F10[N-Br] F10[N-I] F10[N-B] F10[N-Si] F10[N-X] F10[O-O] F10[O-S] F10[O-P] F10[O-F] F10[O-Cl] F10[O-Br] F10[O-I] F10[O-B] F10[O-Si] F10[O-X] F10[S-S] F10[S-P] F10[S-F] F10[S-Cl] F10[S-Br] F10[S-I] F10[S-B] F10[S-Si] F10[S-X] F10[P-P] F10[P-F] F10[P-Cl] F10[P-Br] F10[P-I] F10[P-B] F10[P-Si] F10[P-X] F10[F-F] F10[F-Cl] F10[F-Br] F10[F-I] F10[F-B] F10[F-Si] F10[F-X] F10[Cl-Cl] F10[Cl-Br] F10[Cl-I] F10[Cl-B] F10[Cl-Si] F10[Cl-X] F10[Br-Br] F10[Br-I] F10[Br-B] F10[Br-Si] F10[Br-X] F10[I-I] F10[I-B] F10[I-Si] F10[I-X] F10[B-B] F10[B-Si] F10[B-X] F10[Si-Si] F10[Si-X] F10[X-X] G(N..N) G(N..O) G(N..S) G(N..P) G(N..F) G(N..Cl) G(N..Br) G(N..I) G(O..O) G(O..S) G(O..P) G(O..F) G(O..Cl) G(O..Br) G(O..I) G(S..S) G(S..P) G(S..F) G(S..Cl) G(S..Br) G(S..I) G(P..P) G(P..F) G(P..Cl) G(P..Br) G(P..I) G(F..F) G(F..Cl) G(F..Br) G(F..I) G(Cl..Cl) G(Cl..Br) G(Cl..I) G(Br..Br) G(Br..I) G(I..I) qpmax qnmax Qpos Qneg Qtot Qmean Q2 RPCG RNCG SPP TE1 TE2 PCWTE1 PCWTE2 LDI Uc Ui Hy AMR TPSA(NO) TPSA(Tot) MLOGP MLOGP2 ALOGP ALOGP2 SAtot SAacc SAdon Vx VvdwMG VvdwZAZ PDI BLTF96 BLTD48 BLTA96 cRo5 DLS_01 DLS_02 DLS_03 DLS_04 DLS_05 DLS_06 DLS_07 DLS_cons LLS_01 LLS_02 CMC-80 CMC-50 Inflammat-80 Inflammat-50 Depressant-80 Depressant-50 Psychotic-80 Psychotic-50 Hypertens-80 Hypertens-50 Hypnotic-80 Hypnotic-50 Neoplastic-80 Neoplastic-50 Infective-80 Infective-50
1 /var/chemistry/code/chemistry/calcore/formopac/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl.out 354.480 12.660 21.825 28.804 23.619 30.626 0.779 1.029 0.844 1.094 28 19 29 20 12 26.000 2 0.069 0 0 12 9 14 0 0 0 0 0 5 0 0 0 5 55 32.1 50.0 0.0 0.0 17.9 2 12 0 2 2 12 12 0 0.632 0.000 1.000 2 1.000 0 0 0 2 0 0 0 00 0 2 0.600 0.000 0.000 0.000 131.488 0.000 0.000 0.000 0.000 0.000 0.000 98 406 297.017 210.162 546.120 443.346 112 308 272.314 166.648 494.280 328.366 10.917 4.964 4.056 1.540 14 29 3.317 12.425 1.740 1.923 0.284 39.667 7 1.102 28 80.690 4.460 11.327 1.000 142.000 7.474 1.075 11.573 47 46355 2.332 2832 6424 2712 13650 18.576 290 2296 15.263 6.102 3.923 4.902 0.598 0.319 0.168 0.098 2.707 2.002 19.089 35.362 45.806 2.411 12.982 10.585 NaN0.000 0.000 0.000 7.911 6.970 2.976 NaN 0.000 0.000 0.000 27 0.954 3.045 4.595 5.416 6.312 7.159 8.057 8.916 9.815 10.681 11.578 3.714 0.000 5.056 0.000 6.586 0.000 8.201 0.000 9.862 3.045 3.401 3.555 3.807 3.970 3.892 4.043 3.714 3.219 3.219 3.296 3.892 4.350 4.896 5.426 5.440 5.784 5.942 5.901 6.196 12.108 6.019 8.026 1.334 2.008 3.658 3.011 14.044 8.876 8.932 6.137 5.089 4.087 0.739 0.444 0.308 0.180 0.116 0.079 13.366 7.343 7.320 3.893 2.889 1.950 0.703 0.367 0.252 0.114 0.066 0.038 16.544 10.203 12.056 7.214 6.130 5.016 67.857 2.959 137.213 5.603 7.609 4.313 5.295 134.606 41.164 1.470 2.969 7.220 2.840 4.218 507.738 4895.124 1.763 4.128 53.956 2.842 1.610 33.353 0.343 0.509 1.035 1.470 2.709 2.995 3.280 3.280 3.280 41.164 75.851 83.851 91.851 91.851 91.851 0.306 0.564 0.623 0.682 0.682 0.682 3.337 2.098 1.813 1.527 1.527 1.527 0.287 0.528 0.584 0.640 0.640 0.640 59.1735 11.564 0.609 2.020 2.424 0.128 4.848 23.128 1.217 8.796 3.863 3.867 0.204 1.116 19.436 1.023 2.448 678 3.965 71.368 61.981 0.305 0.015 2.0365 7.621 74.072 3.899 3.552 74.072 3.899 105.010 148.144 7.797 23.223 74.072 8.825 12.827 17.252 21.512 25.836 3.541 0.186 1.043 19.557 1.029 2.453 540.667 24.088 2.444 3.584 40.000 2.105 3.044 5.437 0.286 5.351 28.500 1.500 18.532 6.416 4.934 6.333 7.812 9.336 10.890 4.359 0.229 1.215 19.494 1.026 2.451 0.934 46.524 19.948 0.997 132.9889 2.010 5.303 0.279 1.377 1.000 0.053 2.000 10.606 0.558 3.127 3.191 2.209 0.000 1.933 0.000 1.789 4.265 0.224 1.197 19.443 1.023 2.449 34.050 0.199 3.584 5.281 0.264 35.2071 3.374 11.769 0.619 2.034 3.882 0.204 5.760 23.538 1.239 8.982 4.440 3.821 4.148 5.795 6.874 8.262 3.644 0.192 1.067 19.446 1.023 2.449 1062.000 6.211 111.789 38.764 0.194 0.010 1.2965 8.409 115.658 6.087 3.920 115.658 6.087 157.049 231.317 12.175 31.984 115.658 9.670 14.197 19.020 23.747 28.506 3.591 0.189 1.055 19.587 1.031 2.455 116.826 0.683 12.298 311.162 1.685 0.084 11.2328 4.658 14.788 0.778 2.223 12.830 0.675 14.767 29.577 1.557 10.525 12.830 5.220 7.645 10.208 12.759 15.311 3.045 0.160 0.919 19.629 1.033 2.456 503.000 2.647 52.777 98.439 0.403 0.020 2.6852 7.078 105.001 54.118 2.848 3.293 54.118 2.848 78.702 107.896 5.679 16.958 54.118 1.443 8.224 11.860 16.009 19.936 23.956 3.621 0.191 1.062 19.541 1.028 2.453 501.798 2.641 52.647 99.452 0.404 0.020 2.6903 7.074 104.646 53.976 2.841 3.291 53.976 2.841 78.550 107.604 5.663 16.801 53.976 1.460 8.220 11.851 15.999 19.922 23.940 3.621 0.191 1.062 19.541 1.028 2.453 550.919 2.900 57.970 79.150 0.375 0.019 2.4990 7.239 119.540 59.978 3.157 3.378 59.978 3.157 84.982 119.913 6.311 20.983 59.978 0.348 8.404 12.193 16.408 20.457 24.569 3.606 0.190 1.058 19.549 1.029 2.453 540.167 2.843 56.804 81.844 0.381 0.019 2.5380 7.202 116.220 58.634 3.086 3.359 58.634 3.086 83.540 117.158 6.166 20.312 58.634 0.717 8.363 12.120 16.320 20.342 24.434 3.610 0.190 1.059 19.547 1.029 2.453 541.621 2.851 56.962 81.453 0.380 0.019 2.5326 7.207 116.667 58.815 3.096 3.362 58.815 3.096 83.734 117.529 6.186 20.407 58.815 0.675 8.369 12.130 16.332 20.358 24.452 3.610 0.190 1.059 19.548 1.029 2.453 546.806 2.878 57.524 80.130 0.377 0.019 2.5138 7.225 118.266 59.462 3.130 3.371 59.462 3.130 84.428 118.855 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2.545 1.724 2.094 0.929 0.352 0.243 0.104 0.037 0.010 13.534 0.393 0.201 0.376 0.256 0.298 0.486 0.491 0.525 0.177 6.369 3.852 2.298 2.844 2.403 0.713 0.720 0.450 0.302 0.096 23.503 0.568 0.259 0.462 0.624 0.624 0.936 1.030 0.779 0.451 11.489 20.811 7.482 14.597 6.235 2.282 1.869 0.727 0.240 0.067 87.812 3.720 0.897 2.969 1.606 1.745 3.137 3.196 4.895 1.172 46.062 18.152 0.679 0.714 1.668 1.501 1.544 1.277 1.345 1.055 0.656 0.317 19.001 0.128 0.068 0.069 0.040 0.049 0.037 0.030 0.026 0.128 1.760 2.932 0.903 1.086 1.191 0.787 1.631 0.231 21.627 0.243 0.591 0.078 0.085 0.085 0.075 0.261 0.052 0.591 1.165 1.054 0.707 0.654 0.691 0.500 0.370 0.131 10.711 0.090 0.081 0.029 0.032 0.032 0.028 0.036 0.019 0.090 1.729 1.652 1.606 1.322 1.466 1.155 0.734 0.335 20.350 0.120 0.109 0.083 0.038 0.059 0.044 0.048 0.027 0.120 1.308 1.243 0.879 0.791 0.861 0.640 0.471 0.170 12.948 0.102 0.104 0.033 0.036 0.036 0.032 0.046 0.022 0.104 1.879 1.750 1.922 1.574 1.698 1.341 0.842 0.414 23.207 0.154 0.090 0.096 0.059 0.069 0.052 0.040 0.038 0.154 5.589 7.786 4.830 4.356 5.342 3.875 3.909 1.102 75.407 0.564 1.147 0.285 0.238 0.238 0.175 0.506 0.145 1.147 4.377 5.333 6.017 6.508 6.845 7.053 7.151 7.151 7.063 6.896 6.656 6.348 5.977 5.546 5.061 4.524 3.941 3.317 2.665 2.006 4.085 5.115 5.858 6.398 6.779 7.028 7.164 7.198 7.142 7.004 6.790 6.506 6.157 5.747 5.279 4.758 4.188 3.575 2.927 2.262 0.393 1 0 1 0 0 0 012 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 00 0 0 0 0 0 0 0 8 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00 0 0 8 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.000 0.000 0.000 0.000 0.000 14.499 -0.382 0.000 0.000 0.000 3.046 0.000 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0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 55.225 0.000 0.000 0.000 0.000 0.000 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN3.700 2.807 -0.724 85.316 0.000 0.000 6.166 38.020 6.331 40.083 390.865 0.000 0.000 368.439 154.376 264.450 0.943 -6.63 -7.18 -7.40 1 0.75 0.67 0.83 0.40 0.000.83 1.00 0.64 0.67 0.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
est863@est863:/var/chemistry/code/chemistry/calcore/fordragon/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl$
Raw
mol
est863@est863:/var/chemistry/code/chemistry/calcore/fordragon/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl$ cat Clc1ccc\(cc1\)C\(c1ccc\(Cl\)cc1\)C\(Cl\)\(Cl\)Cl.mol
/var/chemistry/code/chemistry/calcore/formopac/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl.out
OpenBabel10101422413D
28 29 0 0 0 0 0 0 0 0999 V2000
1.0219 -0.6232 1.5798 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 -0.6503 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -1.5593 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -1.5857 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 -0.6997 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 0.2161 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 0.2380 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8509 -0.7129 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8135 -0.6364 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1575 0.6331 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0167 0.7666 2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5364 -0.3689 3.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5897 -0.2098 4.6474 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.2009 -1.6329 2.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3440 -1.7666 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1701 -1.7535 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 -3.4559 -0.8514 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2503 -1.3434 -2.7676 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 -1.6990 -1.7210 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 -2.2527 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 -2.3103 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 0.9224 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 0.9482 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0068 0.2598 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7556 1.5382 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2714 1.7563 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5999 -2.5221 3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1046 -2.7758 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 7 2 0 0 0 0
3 2 1 0 0 0 0
3 20 1 0 0 0 0
4 3 2 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
8 5 1 0 0 0 0
8 16 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 9 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 13 1 0 0 0 0
14 27 1 0 0 0 0
15 14 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
17 16 1 0 0 0 0
19 16 1 0 0 0 0
M END
Raw
mop
est863@est863:/var/chemistry/code/chemistry/calcore/formopac/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl$ cat Clc1ccc\(cc1\)C\(c1ccc\(Cl\)cc1\)C\(Cl\)\(Cl\)Cl.mop
EF GNORM=0.01 MMOK GEO-OK PM6 MULLIK POLAR
/var/chemistry/code/chemistry/calcore/formopac/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
Cl 1.42010 1 -1.57782 1 2.43039 1
C 3.01974 1 -1.41578 1 1.82024 1
C 3.31426 1 -0.40984 1 0.90526 1
C 4.61473 1 -0.27741 1 0.41063 1
C 5.63624 1 -1.15448 1 0.81971 1
C 5.31542 1 -2.16164 1 1.74574 1
C 4.01487 1 -2.28999 1 2.24391 1
C 7.05485 1 -0.99379 1 0.24671 1
C 8.11077 1 -0.93736 1 1.36795 1
C 8.37666 1 0.30482 1 1.97968 1
C 9.31419 1 0.41941 1 3.00953 1
C 9.99291 1 -0.70978 1 3.45282 1
Cl 11.14457 1 -0.57549 1 4.72309 1
C 9.73839 1 -1.94966 1 2.87608 1
C 8.80301 1 -2.06353 1 1.84265 1
C 7.35444 1 -1.89634 1 -1.00762 1
Cl 9.04139 1 -1.64475 1 -1.60804 1
Cl 7.11788 1 -3.65805 1 -0.73701 1
Cl 6.27216 1 -1.43720 1 -2.39334 1
H 2.53728 1 0.27314 1 0.57093 1
H 4.81587 1 0.51875 1 -0.30460 1
H 6.06743 1 -2.86232 1 2.10067 1
H 3.78875 1 -3.07494 1 2.96166 1
H 7.08529 1 0.02929 1 -0.16498 1
H 7.85016 1 1.20414 1 1.65845 1
H 9.50523 1 1.38955 1 3.46122 1
H 10.26217 1 -2.83499 1 3.22677 1
H 8.63223 1 -3.05606 1 1.43688 1
Raw
out
est863@est863:/var/chemistry/code/chemistry/calcore/formopac/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl$ cat Clc1ccc\(cc1\)C\(c1ccc\(Cl\)cc1\)C\(Cl\)\(Cl\)Cl.out
*******************************************************************************
** Site#: 16912 For non-commercial use only Version 13.326L **
*******************************************************************************
** Cite this work as: **
** **
** (a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, **
** Version 13.326L web: HTTP://OpenMOPAC.net Days remaining: 43 **
** **
** AND **
** **
** (b) Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. **
** DOI: 10.1021/ct3004645. **
*******************************************************************************
** **
** MOPAC2012 **
** **
*******************************************************************************
PM6 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Oct 10 22:40:43 2014 *
* PM6 - The PM6 Hamiltonian to be used
* GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK
* MMOK - APPLY MM CORRECTION TO CONH BARRIER
* POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER POLARIZABILITIES
* EF - USE EF ROUTINE FOR MINIMUM SEARCH
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
* GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 0.100E-01
* MULLIK - THE MULLIKEN ANALYSIS TO BE PERFORMED
*******************************************************************************
EF GNORM=0.01 MMOK GEO-OK PM6 MULLIK POLAR
/var/chemistry/code/chemistry/calcore/formopac/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(l)Cl
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 Cl 1.42010000 * -1.57782000 * 2.43039000 *
2 C 3.01974000 * -1.41578000 * 1.82024000 *
3 C 3.31426000 * -0.40984000 * 0.90526000 *
4 C 4.61473000 * -0.27741000 * 0.41063000 *
5 C 5.63624000 * -1.15448000 * 0.81971000 *
6 C 5.31542000 * -2.16164000 * 1.74574000 *
7 C 4.01487000 * -2.28999000 * 2.24391000 *
8 C 7.05485000 * -0.99379000 * 0.24671000 *
9 C 8.11077000 * -0.93736000 * 1.36795000 *
10 C 8.37666000 * 0.30482000 * 1.97968000 *
11 C 9.31419000 * 0.41941000 * 3.00953000 *
12 C 9.99291000 * -0.70978000 * 3.45282000 *
13 Cl 11.14457000 * -0.57549000 * 4.72309000 *
14 C 9.73839000 * -1.94966000 * 2.87608000 *
15 C 8.80301000 * -2.06353000 * 1.84265000 *
16 C 7.35444000 * -1.89634000 * -1.00762000 *
17 Cl 9.04139000 * -1.64475000 * -1.60804000 *
18 Cl 7.11788000 * -3.65805000 * -0.73701000 *
19 Cl 6.27216000 * -1.43720000 * -2.39334000 *
20 H 2.53728000 * 0.27314000 * 0.57093000 *
21 H 4.81587000 * 0.51875000 * -0.30460000 *
22 H 6.06743000 * -2.86232000 * 2.10067000 *
23 H 3.78875000 * -3.07494000 * 2.96166000 *
24 H 7.08529000 * 0.02929000 * -0.16498000 *
25 H 7.85016000 * 1.20414000 * 1.65845000 *
26 H 9.50523000 * 1.38955000 * 3.46122000 *
27 H 10.26217000 * -2.83499000 * 3.22677000 *
28 H 8.63223000 * -3.05606000 * 1.43688000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 Cl 1.4201 -1.5778 2.4304
2 C 3.0197 -1.4158 1.8202
3 C 3.3143 -0.4098 0.9053
4 C 4.6147 -0.2774 0.4106
5 C 5.6362 -1.1545 0.8197
6 C 5.3154 -2.1616 1.7457
7 C 4.0149 -2.2900 2.2439
8 C 7.0549 -0.9938 0.2467
9 C 8.1108 -0.9374 1.3679
10 C 8.3767 0.3048 1.9797
11 C 9.3142 0.4194 3.0095
12 C 9.9929 -0.7098 3.4528
13 Cl 11.1446 -0.5755 4.7231
14 C 9.7384 -1.9497 2.8761
15 C 8.8030 -2.0635 1.8427
16 C 7.3544 -1.8963 -1.0076
17 Cl 9.0414 -1.6448 -1.6080
18 Cl 7.1179 -3.6581 -0.7370
19 Cl 6.2722 -1.4372 -2.3933
20 H 2.5373 0.2731 0.5709
21 H 4.8159 0.5188 -0.3046
22 H 6.0674 -2.8623 2.1007
23 H 3.7888 -3.0749 2.9617
24 H 7.0853 0.0293 -0.1650
25 H 7.8502 1.2041 1.6585
26 H 9.5052 1.3896 3.4612
27 H 10.2622 -2.8350 3.2268
28 H 8.6322 -3.0561 1.4369
===================== shared-memory parallel CPU Section ======================
** **
** MOPAC calculations will run in shared-memory parallel CPUs **
** **
** Number of Threads = 4 **
** **
** For information on this work, see: **
** **
** Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. **
** DOI: 10.1021/ct3004645. **
** **
===================== shared-memory parallel CPU Section ======================
General Reference for PM6:
"Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations
and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007)
URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf
Empirical Formula: C14 H9 Cl5 = 28 atoms
MOLECULAR POINT GROUP : C1
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 50
Geometry optimization using EF
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: 0.141 TIME LEFT: 2.00D GRAD.: 68.175 HEAT: 9.943729
CYCLE: 2 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 86.269 HEAT: 8.408670
CYCLE: 3 TIME: 0.125 TIME LEFT: 2.00D GRAD.: 43.635 HEAT: 5.959672
CYCLE: 4 TIME: 0.125 TIME LEFT: 2.00D GRAD.: 24.443 HEAT: 5.220271
CYCLE: 5 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 50.037 HEAT: 5.135550
CYCLE: 6 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 42.826 HEAT: 4.610484
CYCLE: 7 TIME: 0.117 TIME LEFT: 2.00D GRAD.: 29.314 HEAT: 4.246935
CYCLE: 8 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 22.644 HEAT: 4.061957
CYCLE: 9 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 17.405 HEAT: 3.852597
CYCLE: 10 TIME: 0.117 TIME LEFT: 2.00D GRAD.: 16.185 HEAT: 3.772177
CYCLE: 11 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 19.102 HEAT: 3.701078
CYCLE: 12 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 16.118 HEAT: 3.633106
CYCLE: 13 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 14.528 HEAT: 3.555493
CYCLE: 14 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 14.600 HEAT: 3.501961
CYCLE: 15 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 17.672 HEAT: 3.481214
CYCLE: 16 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 19.474 HEAT: 3.476579
CYCLE: 17 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 16.280 HEAT: 3.424846
CYCLE: 18 TIME: 0.117 TIME LEFT: 2.00D GRAD.: 9.758 HEAT: 3.355604
CYCLE: 19 TIME: 0.125 TIME LEFT: 2.00D GRAD.: 6.436 HEAT: 3.328320
CYCLE: 20 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 8.052 HEAT: 3.306086
CYCLE: 21 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 10.752 HEAT: 3.291293
CYCLE: 22 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 7.141 HEAT: 3.236432
CYCLE: 23 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 14.396 HEAT: 3.221034
CYCLE: 24 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 11.604 HEAT: 3.144435
CYCLE: 25 TIME: 0.125 TIME LEFT: 2.00D GRAD.: 14.139 HEAT: 3.144232
CYCLE: 26 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 13.005 HEAT: 3.093370
CYCLE: 27 TIME: 0.125 TIME LEFT: 2.00D GRAD.: 14.693 HEAT: 3.093202
CYCLE: 28 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 5.639 HEAT: 3.015827
CYCLE: 29 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 5.654 HEAT: 2.986639
CYCLE: 30 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 5.392 HEAT: 2.952667
CYCLE: 31 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 4.976 HEAT: 2.903650
CYCLE: 32 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 5.557 HEAT: 2.873457
CYCLE: 33 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 5.529 HEAT: 2.834926
CYCLE: 34 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 6.553 HEAT: 2.786650
CYCLE: 35 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 7.735 HEAT: 2.727276
CYCLE: 36 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 4.758 HEAT: 2.686271
CYCLE: 37 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 4.961 HEAT: 2.652979
CYCLE: 38 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 4.433 HEAT: 2.630055
CYCLE: 39 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 2.807 HEAT: 2.608701
CYCLE: 40 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 2.386 HEAT: 2.597829
CYCLE: 41 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 2.155 HEAT: 2.590580
CYCLE: 42 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 1.787 HEAT: 2.584004
CYCLE: 43 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.722 HEAT: 2.575946
CYCLE: 44 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.788 HEAT: 2.571203
CYCLE: 45 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 1.517 HEAT: 2.566442
CYCLE: 46 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.483 HEAT: 2.561602
CYCLE: 47 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.601 HEAT: 2.556623
CYCLE: 48 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.503 HEAT: 2.550483
CYCLE: 49 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.354 HEAT: 2.545544
CYCLE: 50 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 1.204 HEAT: 2.541710
CYCLE: 51 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.414 HEAT: 2.538009
CYCLE: 52 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.591 HEAT: 2.533401
CYCLE: 53 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.701 HEAT: 2.527397
CYCLE: 54 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.841 HEAT: 2.519914
CYCLE: 55 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.972 HEAT: 2.512192
CYCLE: 56 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 1.872 HEAT: 2.503351
CYCLE: 57 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.575 HEAT: 2.494711
CYCLE: 58 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.406 HEAT: 2.489135
CYCLE: 59 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.179 HEAT: 2.485341
CYCLE: 60 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.110 HEAT: 2.481894
CYCLE: 61 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.022 HEAT: 2.478346
CYCLE: 62 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.049 HEAT: 2.474843
CYCLE: 63 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 1.141 HEAT: 2.471507
CYCLE: 64 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.242 HEAT: 2.467460
CYCLE: 65 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.294 HEAT: 2.462761
CYCLE: 66 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.202 HEAT: 2.458688
CYCLE: 67 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.894 HEAT: 2.455797
CYCLE: 68 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 0.597 HEAT: 2.454473
CYCLE: 69 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.512 HEAT: 2.453609
CYCLE: 70 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.513 HEAT: 2.452692
CYCLE: 71 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 0.514 HEAT: 2.451759
CYCLE: 72 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.466 HEAT: 2.450942
CYCLE: 73 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.415 HEAT: 2.450374
CYCLE: 74 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.387 HEAT: 2.449934
CYCLE: 75 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.367 HEAT: 2.449614
CYCLE: 76 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.344 HEAT: 2.449333
CYCLE: 77 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.337 HEAT: 2.449055
CYCLE: 78 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.374 HEAT: 2.448706
CYCLE: 79 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.433 HEAT: 2.448192
CYCLE: 80 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.434 HEAT: 2.447667
CYCLE: 81 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 0.450 HEAT: 2.446906
CYCLE: 82 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.405 HEAT: 2.446599
CYCLE: 83 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.525 HEAT: 2.446086
CYCLE: 84 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.394 HEAT: 2.445693
CYCLE: 85 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.388 HEAT: 2.444931
CYCLE: 86 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.377 HEAT: 2.444629
CYCLE: 87 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.412 HEAT: 2.444077
CYCLE: 88 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.295 HEAT: 2.443790
CYCLE: 89 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.166 HEAT: 2.443473
CYCLE: 90 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.174 HEAT: 2.443375
CYCLE: 91 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.190 HEAT: 2.443235
CYCLE: 92 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.179 HEAT: 2.443164
CYCLE: 93 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.250 HEAT: 2.442993
CYCLE: 94 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.226 HEAT: 2.442936
CYCLE: 95 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.263 HEAT: 2.442786
CYCLE: 96 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.238 HEAT: 2.442557
CYCLE: 97 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.322 HEAT: 2.441984
CYCLE: 98 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.257 HEAT: 2.441837
CYCLE: 99 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.242 HEAT: 2.441792
CYCLE: 100 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.271 HEAT: 2.441545
CYCLE: 101 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.309 HEAT: 2.441215
CYCLE: 102 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 0.470 HEAT: 2.440466
CYCLE: 103 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 0.449 HEAT: 2.440057
CYCLE: 104 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 0.604 HEAT: 2.438447
CYCLE: 105 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.508 HEAT: 2.437998
CYCLE: 106 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.404 HEAT: 2.436459
CYCLE: 107 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.368 HEAT: 2.435982
CYCLE: 108 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.255 HEAT: 2.435103
CYCLE: 109 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.211 HEAT: 2.435093
CYCLE: 110 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.150 HEAT: 2.435095
CYCLE: 111 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.123 HEAT: 2.435014
CYCLE: 112 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.112 HEAT: 2.434956
CYCLE: 113 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.110 HEAT: 2.434920
CYCLE: 114 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.127 HEAT: 2.434883
CYCLE: 115 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.124 HEAT: 2.434836
CYCLE: 116 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.179 HEAT: 2.434698
CYCLE: 117 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.143 HEAT: 2.434688
CYCLE: 118 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.127 HEAT: 2.434714
CYCLE: 119 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 0.114 HEAT: 2.434609
CYCLE: 120 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 0.157 HEAT: 2.434348
CYCLE: 121 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.115 HEAT: 2.434377
CYCLE: 122 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.103 HEAT: 2.434383
CYCLE: 123 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 0.107 HEAT: 2.434413
CYCLE: 124 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.121 HEAT: 2.434324
CYCLE: 125 TIME: 0.070 TIME LEFT: 2.00D GRAD.: 0.238 HEAT: 2.434027
CYCLE: 126 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.146 HEAT: 2.433932
CYCLE: 127 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.094 HEAT: 2.433858
CYCLE: 128 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.096 HEAT: 2.433777
CYCLE: 129 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.123 HEAT: 2.433577
CYCLE: 130 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.108 HEAT: 2.433567
CYCLE: 131 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.096 HEAT: 2.433554
CYCLE: 132 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 0.090 HEAT: 2.433526
CYCLE: 133 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.059 HEAT: 2.433467
CYCLE: 134 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.041 HEAT: 2.433457
CYCLE: 135 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.097 HEAT: 2.433560
CYCLE: 136 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.022 HEAT: 2.433472
CYCLE: 137 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.021 HEAT: 2.433468
CYCLE: 138 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.016 HEAT: 2.433467
CYCLE: 139 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.030 HEAT: 2.433476
CYCLE: 140 TIME: 0.055 TIME LEFT: 2.00D GRAD.: 0.030 HEAT: 2.433474
CYCLE: 141 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.059 HEAT: 2.433461
CYCLE: 142 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.019 HEAT: 2.433468
CYCLE: 143 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.036 HEAT: 2.433471
CYCLE: 144 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.018 HEAT: 2.433467
HEAT OF FORMATION IS ESSENTIALLY STATIONARY
-------------------------------------------------------------------------------
EF GNORM=0.01 MMOK GEO-OK PM6 MULLIK POLAR
/var/chemistry/code/chemistry/calcore/formopac/Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(l)Cl
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM6 CALCULATION
MOPAC2012 (Version: 13.326L)
Fri Oct 10 22:40:52 2014
No. of days left = 43
FINAL HEAT OF FORMATION = 2.43347 KCAL/MOL = 10.18163 KJ/MOL
TOTAL ENERGY = -3108.85292 EV
ELECTRONIC ENERGY = -20768.12099 EV POINT GROUP: C1
CORE-CORE REPULSION = 17659.26807 EV
COSMO AREA = 301.66 SQUARE ANGSTROMS
COSMO VOLUME = 353.42 CUBIC ANGSTROMS
GRADIENT NORM = 0.01822
IONIZATION POTENTIAL = 9.628551 EV
HOMO LUMO ENERGIES (EV) = -9.629 -0.743
NO. OF FILLED LEVELS = 50
MOLECULAR WEIGHT = 354.490
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
Cl 13 Cl 19 8.50576
Cl 1 Cl 17 8.32504
H 25 Cl 18 4.46603
SCF CALCULATIONS = 153
WALL-CLOCK TIME = 9.633 SECONDS
COMPUTATION TIME = 36.182 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 Cl 1.49438323 * -1.68735016 * 2.36994283 *
2 C 3.09285312 * -1.45888677 * 1.76309461 *
3 C 3.30696596 * -0.51115793 * 0.75957363 *
4 C 4.60388795 * -0.32860074 * 0.27468714 *
5 C 5.66686216 * -1.08531218 * 0.79301718 *
6 C 5.42619576 * -2.03680968 * 1.79552319 *
7 C 4.13336412 * -2.22804049 * 2.28867899 *
8 C 7.06162998 * -0.86894368 * 0.24068215 *
9 C 8.10867440 * -0.88522289 * 1.33774137 *
10 C 8.29805404 * 0.31400209 * 2.05137759 *
11 C 9.23394779 * 0.39000572 * 3.08248093 *
12 C 9.98202277 * -0.74869849 * 3.39433687 *
13 Cl 11.14512882 * -0.66498460 * 4.66440361 *
14 C 9.81071027 * -1.94951486 * 2.70630196 *
15 C 8.86550592 * -2.01417931 * 1.67653710 *
16 C 7.30450938 * -1.85291629 * -0.91468659 *
17 Cl 8.99479437 * -1.85629146 * -1.40631246 *
18 Cl 6.83497215 * -3.50618922 * -0.53271349 *
19 Cl 6.34846323 * -1.36599624 * -2.32476308 *
20 H 2.47697191 * 0.07188876 * 0.36014615 *
21 H 4.78133208 * 0.39871241 * -0.51871566 *
22 H 6.24850783 * -2.63348485 * 2.19530238 *
23 H 3.94003964 * -2.96565753 * 3.06794720 *
24 H 7.11058428 * 0.16572753 * -0.22160728 *
25 H 7.70614653 * 1.19652786 * 1.80501507 *
26 H 9.38022097 * 1.31870652 * 3.63476021 *
27 H 10.40438814 * -2.82727863 * 2.96475105 *
28 H 8.74382066 * -2.96237561 * 1.15274435 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 Cl 1.494383233 -1.687350156 2.369942829
2 C 3.092853123 -1.458886774 1.763094608
3 C 3.306965962 -0.511157927 0.759573633
4 C 4.603887949 -0.328600744 0.274687135
5 C 5.666862158 -1.085312177 0.793017183
6 C 5.426195762 -2.036809683 1.795523193
7 C 4.133364120 -2.228040492 2.288678989
8 C 7.061629980 -0.868943681 0.240682149
9 C 8.108674397 -0.885222892 1.337741373
10 C 8.298054039 0.314002093 2.051377587
11 C 9.233947789 0.390005723 3.082480930
12 C 9.982022766 -0.748698487 3.394336875
13 Cl 11.145128822 -0.664984599 4.664403607
14 C 9.810710274 -1.949514856 2.706301961
15 C 8.865505924 -2.014179305 1.676537099
16 C 7.304509378 -1.852916290 -0.914686595
17 Cl 8.994794374 -1.856291459 -1.406312457
18 Cl 6.834972148 -3.506189216 -0.532713490
19 Cl 6.348463229 -1.365996242 -2.324763076
20 H 2.476971906 0.071888755 0.360146153
21 H 4.781332080 0.398712410 -0.518715660
22 H 6.248507832 -2.633484848 2.195302378
23 H 3.940039635 -2.965657528 3.067947205
24 H 7.110584277 0.165727535 -0.221607277
25 H 7.706146527 1.196527861 1.805015068
26 H 9.380220966 1.318706525 3.634760211
27 H 10.404388141 -2.827278626 2.964751049
28 H 8.743820658 -2.962375608 1.152744352
Empirical Formula: C14 H9 Cl5 = 28 atoms
MOLECULAR POINT GROUP : C1
EIGENVALUES
-31.11548 -30.61274 -30.00640 -28.14983 -27.47473 -26.94389 -26.72325 -26.66915
-26.63558 -26.58825 -25.24270 -24.29821 -22.65775 -22.27856 -21.80433 -21.46011
-20.33075 -18.32438 -17.97161 -17.26671 -16.80685 -16.64934 -16.17594 -15.98113
-15.95944 -15.42667 -15.02533 -14.92137 -14.69563 -14.24636 -14.17752 -13.92866
-13.24612 -12.88708 -12.84812 -12.60477 -12.13100 -12.10282 -11.97309 -11.87946
-11.53685 -11.42680 -11.38454 -11.33958 -11.21871 -11.20718 -10.40788 -10.35058
-9.82494 -9.62855 -0.74280 -0.49852 -0.44761 -0.37610 -0.31461 -0.31053
-0.22516 0.67359 0.69616 1.64970 1.88234 2.15092 2.69386 2.97502
3.63843 3.69224 3.98433 4.02149 4.11194 4.20526 4.24366 4.30314
4.46311 4.53247 4.61728 5.02095 5.11134 5.18405 5.22975 5.46122
5.50586 5.60640 5.65534 5.66392 5.70373 85.91656 85.98642 86.56417
86.69732 87.23828 87.27719 87.28925 87.75482 87.86488 87.88266 87.89210
87.89847 87.91213 87.92673 87.93091 88.23864 88.29589 88.36778 88.37288
88.41184 88.41689 88.51192 88.69201 88.83067 89.10406
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop d-Pop
1 Cl -0.089781 7.0898 1.98917 5.09382 0.00680
2 C 0.068430 3.9316 1.10463 2.82694
3 C -0.178734 4.1787 1.10736 3.07138
4 C -0.129054 4.1291 1.10922 3.01983
5 C -0.018463 4.0185 1.08968 2.92878
6 C -0.106736 4.1067 1.10916 2.99758
7 C -0.183092 4.1831 1.10829 3.07480
8 C -0.160577 4.1606 1.10012 3.06045
9 C 0.009557 3.9904 1.09004 2.90040
10 C -0.145110 4.1451 1.10887 3.03624
11 C -0.165290 4.1653 1.10749 3.05780
12 C 0.053312 3.9467 1.10388 2.84281
13 Cl -0.087801 7.0878 1.98911 5.09189 0.00680
14 C -0.167513 4.1675 1.10828 3.05923
15 C -0.141408 4.1414 1.10846 3.03295
16 C 0.190554 3.8094 1.16534 2.64411
17 Cl -0.086423 7.0864 1.99186 5.08630 0.00827
18 Cl -0.085378 7.0854 1.99161 5.08518 0.00859
19 Cl -0.102624 7.1026 1.99205 5.10258 0.00800
20 H 0.172765 0.8272 0.82723
21 H 0.158588 0.8414 0.84141
22 H 0.165337 0.8347 0.83466
23 H 0.173776 0.8262 0.82622
24 H 0.184793 0.8152 0.81521
25 H 0.157907 0.8421 0.84209
26 H 0.171966 0.8280 0.82803
27 H 0.172620 0.8274 0.82738
28 H 0.168378 0.8316 0.83162
DIPOLE X Y Z TOTAL
POINT-CHG. 0.082 1.503 0.200 1.519
HYBRID -0.030 -0.230 -0.130 0.265
SUM 0.052 1.274 0.070 1.277
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz x^2-y^2 xz z^2 yz xy
1 Cl 1.98917 1.26514 1.95913 1.86955 0.00238 0.00193 0.00084 0.00039 0.00126
2 C 1.10463 0.86316 0.98889 0.97489
3 C 1.10736 1.03865 1.02556 1.00716
4 C 1.10922 0.97031 1.02371 1.02582
5 C 1.08968 0.92795 1.00155 0.99929
6 C 1.10916 1.02437 0.99522 0.97799
7 C 1.10829 0.97461 1.04578 1.05441
8 C 1.10012 1.00422 1.07226 0.98397
9 C 1.09004 0.96308 0.97257 0.96474
10 C 1.10887 1.01076 1.03688 0.98859
11 C 1.10749 0.99255 1.04651 1.01873
12 C 1.10388 0.93711 0.98215 0.92355
13 Cl 1.98911 1.58986 1.98474 1.51728 0.00085 0.00304 0.00111 0.00099 0.00081
14 C 1.10828 1.02681 1.03758 0.99484
15 C 1.10846 0.98152 1.04904 1.00239
16 C 1.16534 0.84918 0.88884 0.90609
17 Cl 1.99186 1.20181 1.97531 1.90918 0.00276 0.00214 0.00146 0.00047 0.00144
18 Cl 1.99161 1.91126 1.23480 1.93913 0.00267 0.00074 0.00120 0.00205 0.00192
19 Cl 1.99205 1.73577 1.91569 1.45113 0.00088 0.00264 0.00211 0.00162 0.00075
20 H 0.82723
21 H 0.84141
22 H 0.83466
23 H 0.82622
24 H 0.81521
25 H 0.84209
26 H 0.82803
27 H 0.82738
28 H 0.83162
MULLIKEN POPULATION ANALYSIS
MULLIKEN POPULATIONS AND CHARGES
NO. ATOM POPULATION CHARGE
1 Cl 7.060180 -0.060180
2 C 3.968226 0.031774
3 C 4.228551 -0.228551
4 C 4.174476 -0.174476
5 C 4.024973 -0.024973
6 C 4.151235 -0.151235
7 C 4.234615 -0.234615
8 C 4.222328 -0.222328
9 C 3.993280 0.006720
10 C 4.190744 -0.190744
11 C 4.213991 -0.213991
12 C 3.984462 0.015538
13 Cl 7.057918 -0.057918
14 C 4.216733 -0.216733
15 C 4.189565 -0.189565
16 C 3.910066 0.089934
17 Cl 7.045418 -0.045418
18 Cl 7.041718 -0.041718
19 Cl 7.064159 -0.064159
20 H 0.775269 0.224731
21 H 0.793487 0.206513
22 H 0.785236 0.214764
23 H 0.774004 0.225996
24 H 0.769866 0.230134
25 H 0.792816 0.207184
26 H 0.776313 0.223687
27 H 0.775519 0.224481
28 H 0.784850 0.215150
******************** TDHF POLARIZABILITIES ********************
MOLECULAR WEIGHT = 354.49
ROTATIONAL CONSTANTS IN CM(-1)
A = 0.00967519 B = 0.00526075 C = 0.00385389
PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2
A = 2893.2536 B = 5321.0653 C = 7263.5147
ROTATION MATRIX FOR ORIENTATION OF MOLECULE:
0.958308 -0.283116 0.038610
0.094397 0.186148 -0.977977
0.269694 0.940848 0.205112
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 Cl -4.8151 2.7306 0.2989
2 C -3.4254 1.7497 0.0127
3 C -3.4014 0.9213 -1.1117
4 C -2.2721 0.1319 -1.3396
5 C -1.1851 0.1778 -0.4522
6 C -1.2351 1.0120 0.6747
7 C -2.3591 1.8064 0.9129
8 C 0.0230 -0.6965 -0.7233
9 C 1.3208 0.0362 -0.4419
10 C 1.8079 0.8772 -1.4610
11 C 2.9900 1.5965 -1.2877
12 C 3.6835 1.4662 -0.0812
13 Cl 5.1486 2.3474 0.1423
14 C 3.2205 0.6438 0.9454
15 C 2.0308 -0.0695 0.7609
16 C -0.1487 -2.0355 0.0114
17 Cl 1.3382 -2.9772 -0.0208
18 Cl -0.6517 -1.8509 1.6885
19 Cl -1.3992 -3.0008 -0.7909
20 H -4.2495 0.8890 -1.7959
21 H -2.2473 -0.5294 -2.2068
22 H -0.3956 1.0442 1.3719
23 H -2.4038 2.4570 1.7867
24 H 0.0429 -0.9527 -1.8281
25 H 1.2575 0.9773 -2.3975
26 H 3.3668 2.2476 -2.0770
27 H 3.7762 0.5555 1.8798
28 H 1.6834 -0.7043 1.5761
ENERGY OF "REORIENTED" SYSTEM WITHOUT FIELD: 2.4334674642
NFREQ= 3 IWFLB= 0 IBET= 1 IGAM= 1
ATOL= 0.10000D-02 BTOL= 0.10000D-02 MAXITU= 500 MAXITA= 150
*****************************************************************
CALCULATION OF STATIC FIELD QUANTITIES
*****************************************************************
+++++ ALPHA AT 0.00000 EV.
COMPONENTS OF ALPHA
*X *Y *Z
*=X: 283.3451 0.7711 18.4559
*=Y: 0.7710 202.8016 15.9423
*=Z: 18.4565 15.9391 208.8181
ISOTROPIC AVERAGE ALPHA = 231.65494 A.U. = 34.32772 ANG.**3
+++++ BETA (SECOND HARMONIC GENERATION) AT 0.00000 EV.
COMPONENTS OF BETA
*XX *XY *YY *XZ *YZ *ZZ
*=X 39.50920 407.80906 -73.64777 76.56184 -16.89123 -19.35412
*=Y 407.83779 -73.66923 176.56122 -16.89788 12.19736 0.33580
*=Z 76.50232 -16.85779 12.15426 -19.34882 0.34622 45.28627
AVERAGE BETAX(SHG) VALUE AT 0.00000 EV = -32.1021 a.u. = -0.277343E-30 ESU
AVERAGE BETAY(SHG) VALUE AT 0.00000 EV = 350.8336 a.u. = 0.303100E-29 ESU
AVERAGE BETAZ(SHG) VALUE AT 0.00000 EV = 80.4068 a.u. = 0.694668E-30 ESU
AVERAGE BETA (SHG) VALUE AT 0.00000 EV = 361.3585 a.u. = 0.312193E-29 ESU
(1 a.u. = 8.639418X10-33 esu)
+++++ ALPHA AT 0.00000 EV.
COMPONENTS OF ALPHA
*X *Y *Z
*=X: 283.3451 0.7711 18.4559
*=Y: 0.7710 202.8016 15.9423
*=Z: 18.4565 15.9391 208.8181
ISOTROPIC AVERAGE ALPHA = 231.65494 A.U. = 34.32772 ANG.**3
GAMMA (THIRD HARMONIC GENERATION) AT 0.00000 EV.
GAMMA(X,X,X,X) = 81688.82047
GAMMA(Y,Y,Y,Y) = 28175.47390
GAMMA(Z,Z,Z,Z) = 4727.31396
GAMMA(X,X,Y,Y) = 25113.13109
GAMMA(X,X,Z,Z) = 1103.10681
GAMMA(Y,Y,X,X) = 25113.18664
GAMMA(Y,Y,Z,Z) = 1892.38016
GAMMA(Z,Z,X,X) = 1103.06282
GAMMA(Z,Z,Y,Y) = 1892.36431
AVERAGE GAMMA VALUE AT 0.00000 = 34161.76803 a.u. = 17206.26652 ESU (X10-39)
**********************************************************************
CALCULATION FOR A FREQUENCY OF 0.25000 EV = 0.00919 A.U.
WAVELENGTH OF 4959.37 NM = 2016.38525 CM(-1)
**********************************************************************
+++++ ALPHA AT 0.25000 EV.
COMPONENTS OF ALPHA
*X *Y *Z
*=X: 283.6845 0.7668 18.4824
*=Y: 0.7667 202.9535 15.9640
*=Z: 18.4830 15.9616 208.9506
ISOTROPIC AVERAGE ALPHA = 231.86287 A.U. = 34.35853 ANG.**3
+++++ BETA (SECOND HARMONIC GENERATION) AT 0.25000 EV.
COMPONENTS OF BETA
*XX *XY *YY *XZ *YZ *ZZ
*=X 39.79487 415.77553 -74.87902 78.11205 -16.69795 -19.09246
*=Y 415.77112 -75.17271 180.05072 -17.17217 12.64045 0.55437
*=Z 77.54255 -16.85822 12.38192 -19.13566 0.39956 45.39849
AVERAGE BETAX(SHG) VALUE AT 0.25000 EV = -32.6407 a.u. = -0.281997E-30 ESU
AVERAGE BETAY(SHG) VALUE AT 0.25000 EV = 357.7656 a.u. = 0.309089E-29 ESU
AVERAGE BETAZ(SHG) VALUE AT 0.25000 EV = 81.5250 a.u. = 0.704328E-30 ESU
AVERAGE BETA (SHG) VALUE AT 0.25000 EV = 368.3856 a.u. = 0.318264E-29 ESU
(1 a.u. = 8.639418X10-33 esu)
+++++ ALPHA AT 0.75000 EV.
COMPONENTS OF ALPHA
*X *Y *Z
*=X: 286.4669 0.7311 18.6986
*=Y: 0.7309 204.1930 16.1465
*=Z: 18.6992 16.1450 210.0270
ISOTROPIC AVERAGE ALPHA = 233.56229 A.U. = 34.61036 ANG.**3
GAMMA (THIRD HARMONIC GENERATION) AT 0.25000 EV.
GAMMA(X,X,X,X) = 85442.69763
GAMMA(Y,Y,Y,Y) = 29135.97348
GAMMA(Z,Z,Z,Z) = 4898.82959
GAMMA(X,X,Y,Y) = 26300.53743
GAMMA(X,X,Z,Z) = 1021.05878
GAMMA(Y,Y,X,X) = 26207.12460
GAMMA(Y,Y,Z,Z) = 1910.27310
GAMMA(Z,Z,X,X) = 1177.03788
GAMMA(Z,Z,Y,Y) = 1969.17432
AVERAGE GAMMA VALUE AT 0.25000 = 35612.54136 a.u. = 17936.97790 ESU (X10-39)
**********************************************************************
CALCULATION FOR A FREQUENCY OF 0.50000 EV = 0.01837 A.U.
WAVELENGTH OF 2479.68 NM = 4032.77050 CM(-1)
**********************************************************************
+++++ ALPHA AT 0.50000 EV.
COMPONENTS OF ALPHA
*X *Y *Z
*=X: 284.7126 0.7539 18.5625
*=Y: 0.7538 203.4126 16.0317
*=Z: 18.5632 16.0297 209.3501
ISOTROPIC AVERAGE ALPHA = 232.49175 A.U. = 34.45172 ANG.**3
+++++ BETA (SECOND HARMONIC GENERATION) AT 0.50000 EV.
COMPONENTS OF BETA
*XX *XY *YY *XZ *YZ *ZZ
*=X 40.70525 441.44021 -78.79739 83.12977 -16.06690 -18.24291
*=Y 441.19367 -80.02208 191.19949 -18.08840 14.08967 1.23519
*=Z 80.82788 -16.85074 13.10222 -18.45536 0.58801 45.76499
AVERAGE BETAX(SHG) VALUE AT 0.50000 EV = -34.3759 a.u. = -0.296988E-30 ESU
AVERAGE BETAY(SHG) VALUE AT 0.50000 EV = 380.0168 a.u. = 0.328312E-29 ESU
AVERAGE BETAZ(SHG) VALUE AT 0.50000 EV = 85.1328 a.u. = 0.735498E-30 ESU
AVERAGE BETA (SHG) VALUE AT 0.50000 EV = 390.9502 a.u. = 0.337758E-29 ESU
(1 a.u. = 8.639418X10-33 esu)
+++++ ALPHA AT 1.50000 EV.
COMPONENTS OF ALPHA
*X *Y *Z
*=X: 296.9569 0.5691 19.4896
*=Y: 0.5688 208.7823 16.8099
*=Z: 19.4908 16.8081 213.9323
ISOTROPIC AVERAGE ALPHA = 239.89052 A.U. = 35.54811 ANG.**3
GAMMA (THIRD HARMONIC GENERATION) AT 0.50000 EV.
GAMMA(X,X,X,X) = 98861.75985
GAMMA(Y,Y,Y,Y) = 32425.03456
GAMMA(Z,Z,Z,Z) = 5469.02090
GAMMA(X,X,Y,Y) = 30549.33218
GAMMA(X,X,Z,Z) = 605.04545
GAMMA(Y,Y,X,X) = 30094.10245
GAMMA(Y,Y,Z,Z) = 1926.32197
GAMMA(Z,Z,X,X) = 1441.11720
GAMMA(Z,Z,Y,Y) = 2227.58784
AVERAGE GAMMA VALUE AT 0.50000 = 40719.86448 a.u. = 20509.38465 ESU (X10-39)
TOTAL JOB TIME: 15.31 SECONDS
== MOPAC DONE ==
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