Gaussian 09 GINC-KIMIK2024 CBGUSER 000224424 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 229.6201999999999 0 1 AuxInfo=1/0/N:17,14,15,11,12,8,9,13,16,5,6,3,4,10,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s2s4;s3;s7s8;s1s4;s6;s6;s10;s11;s12;s2s13;s14s15;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30972.inp" -scrdir="/scratch/" chk=000224424.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224424 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 10 7 16 5 6 8 5 7 10 18 11 12 9 9 19 20 13 14 21 15 22 16 23 17 24 17 25 26 27 1.7213 1.3925 1.3287 1.3773 1.4818 1.4314 1.4256 1.4275 1.4299 1.0918 1.4027 1.4026 1.4332 1.37 1.0914 1.0923 1.3713 1.3975 1.0889 1.3975 1.0889 1.4341 1.0883 1.3988 1.089 1.3987 1.089 1.0983 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 5 5 7 3 3 4 3 3 11 2 2 4 3 3 9 7 7 8 1 1 4 6 6 14 6 6 15 10 10 16 11 11 17 12 12 17 2 2 13 14 14 15 2 3 3 3 4 4 4 5 5 5 6 6 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 16 6 8 8 7 10 10 4 18 18 11 12 12 4 9 9 9 19 19 8 20 20 4 13 13 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 118.5703 120.7701 120.6 118.6299 119.1895 124.341 116.4695 120.1233 120.3407 119.536 119.9556 119.963 120.0811 122.2353 118.199 119.5657 120.6011 118.4566 120.9424 119.9203 118.099 121.9807 119.1655 119.4282 121.4063 119.7935 119.958 120.2485 119.7937 119.9601 120.2462 117.9799 122.2376 119.7825 120.179 119.8398 119.9811 120.179 119.838 119.983 123.3388 117.2277 119.4336 119.9736 120.0125 120.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 16 16 7 7 6 6 8 8 5 5 8 8 5 5 6 6 7 7 10 10 5 5 10 10 5 5 7 7 3 3 12 12 3 3 11 11 2 2 4 4 3 3 19 19 1 1 4 4 6 6 21 21 6 6 22 22 10 10 23 23 11 11 24 24 12 12 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 16 16 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 9 13 26 4 18 4 18 11 12 11 12 9 19 9 19 3 18 3 18 2 9 2 9 1 13 1 13 14 21 14 21 15 22 15 22 8 20 8 20 7 20 7 20 16 23 16 23 17 24 17 24 17 25 17 25 2 26 2 26 15 27 15 27 14 27 14 27 -0.0019 179.9998 0.0001 -179.9969 -179.9971 0.0022 0.0018 -179.9989 90.2466 -89.922 -89.7524 90.079 -0.0009 -179.9999 179.9981 -0.0009 0.0 -179.9993 179.9974 -0.0019 179.999 -0.0027 0.0014 179.9996 0.0046 -179.9965 -179.9979 0.001 179.8367 -0.223 0.0055 179.9458 -179.8354 0.2213 -0.0042 -179.9475 -179.998 0.0012 0.0037 -179.9971 -0.0019 179.9989 179.9971 -0.0021 179.9962 -0.0035 -0.0027 179.9975 -0.0102 179.9673 -179.9503 0.0272 0.0076 -179.9698 179.9507 -0.0267 0.0022 179.9992 -179.998 -0.0011 0.0136 179.9885 -179.9639 0.011 -0.0123 -179.9872 179.9651 -0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 153 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7117 LenP2D= 23692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00789 0.01684 0.01686 0.01704 0.01721 0.01736 0.01891 0.01911 0.01935 0.01998 0.02021 0.02041 0.02082 0.02084 0.02098 0.02103 0.02107 0.02113 0.02115 0.02122 0.02137 0.02170 0.02223 0.02290 0.13629 0.15208 0.15501 0.15983 0.15995 0.16000 0.16001 0.16009 0.16096 0.16176 0.16909 0.20847 0.21913 0.22001 0.22565 0.22691 0.23532 0.23654 0.24802 0.24996 0.25090 0.25300 0.27227 0.33879 0.34507 0.34616 0.34654 0.34917 0.34931 0.34941 0.34962 0.35011 0.35164 0.35985 0.36277 0.39122 0.39294 0.40150 0.40685 0.41337 0.41627 0.42548 0.44687 0.45301 0.45762 0.45988 0.47092 0.47976 0.49515 0.49767 0.56032 RFO step: Lambda=-1.21024122D-06. 1 2 0.00089761 0.00000053 0.00000042 0.00000035 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 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 D67 D68 3.45122 2.62349 2.54339 2.65472 2.81894 2.72158 2.69569 2.75167 2.70750 2.06797 2.68867 2.68859 2.70369 2.63122 2.06933 2.06739 2.62800 2.66618 2.07084 2.66555 2.07069 2.70917 2.06468 2.67210 2.07044 2.67255 2.07042 2.07133 2.07024 2.04949 2.11493 2.06794 2.10032 2.08687 2.17962 2.01667 2.11904 2.09694 2.06670 2.10968 2.11143 2.06207 2.15504 2.06502 2.06312 2.11917 2.07842 2.08517 2.11022 2.04631 2.12658 2.08896 2.07415 2.12008 2.11093 2.08913 2.08261 2.11107 2.08675 2.08489 2.05900 2.12348 2.10070 2.09895 2.08951 2.09469 2.09901 2.08928 2.09484 2.16609 2.03432 2.08277 2.08435 2.09932 2.09951 -0.00373 3.13982 0.00035 -3.14150 3.13767 -0.03820 -0.00256 3.10475 2.57057 -0.56735 -0.57241 2.57286 -0.00153 3.10827 3.14141 -0.03198 0.00555 -3.10234 3.13896 0.03107 3.13911 -0.00444 0.00495 -3.13860 0.00707 -3.13661 3.14078 -0.00290 -3.13535 -0.02878 0.00267 3.10924 3.13546 -0.03934 -0.00256 3.10582 3.14023 0.01189 0.00049 -3.12784 0.00253 3.13024 -3.10715 0.02057 3.13946 -0.00124 -0.00007 -3.14076 -0.00146 3.13061 -3.10816 0.02391 0.00123 3.13177 -3.10719 0.02335 0.00152 -3.13981 -3.14096 0.00089 0.00006 -3.13977 -3.13198 0.01138 0.00006 3.13989 -3.13045 0.00938 -0.00019 -0.00014 -0.00025 -0.00018 -0.00054 -0.00006 0.00008 0.00003 0.00007 0.00010 -0.00010 -0.00004 0.00016 0.00000 0.00010 -0.00002 0.00001 0.00011 0.00009 0.00002 0.00008 0.00000 -0.00001 0.00010 0.00002 0.00018 0.00002 0.00000 -0.00001 0.00008 -0.00005 0.00009 -0.00004 0.00003 -0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00010 0.00009 0.00000 0.00006 -0.00006 0.00001 -0.00003 0.00002 -0.00003 0.00008 -0.00005 0.00006 0.00003 -0.00009 -0.00003 0.00008 -0.00005 -0.00001 0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00002 -0.00007 0.00005 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00009 0.00006 -0.00002 -0.00009 -0.00006 -0.00009 0.00004 -0.00002 -0.00002 0.00001 -0.00005 -0.00009 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00012 0.00023 -0.00011 -0.00005 0.00001 0.00003 -0.00010 -0.00010 0.00020 -0.00012 -0.00012 0.00024 -0.00006 -0.00001 0.00007 -0.00015 -0.00006 0.00021 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00009 0.00022 -0.00013 -0.00010 0.00024 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00005 -0.00004 0.00009 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 -0.00018 0.00017 -0.00004 0.00031 -0.00161 -0.00179 -0.00176 -0.00194 0.00012 0.00031 0.00026 0.00045 -0.00008 -0.00042 0.00000 -0.00035 0.00011 0.00013 0.00004 0.00006 -0.00012 -0.00012 -0.00005 -0.00005 -0.00017 -0.00005 0.00000 0.00013 0.00027 0.00061 0.00009 0.00043 -0.00004 -0.00001 -0.00006 -0.00003 -0.00007 -0.00010 -0.00025 -0.00028 0.00003 0.00002 0.00003 0.00002 -0.00013 -0.00012 -0.00025 -0.00024 -0.00006 -0.00010 -0.00040 -0.00043 0.00001 0.00001 0.00002 0.00001 0.00016 0.00010 0.00015 0.00009 -0.00006 0.00000 -0.00003 0.00003 -0.00084 -0.00040 -0.00051 -0.00031 -0.00136 -0.00003 0.00022 0.00001 0.00032 0.00025 -0.00019 -0.00002 0.00037 -0.00005 0.00023 -0.00006 0.00005 0.00024 0.00021 0.00000 0.00021 0.00003 -0.00001 0.00017 0.00007 0.00042 0.00005 -0.00003 -0.00002 0.00025 0.00006 0.00002 -0.00008 0.00014 -0.00019 0.00006 -0.00006 0.00038 -0.00030 0.00022 -0.00023 0.00001 -0.00001 0.00018 -0.00016 0.00017 -0.00015 -0.00002 -0.00011 0.00042 -0.00031 0.00022 0.00019 -0.00042 0.00000 0.00057 -0.00056 0.00007 0.00034 -0.00041 0.00028 -0.00004 -0.00024 0.00016 -0.00042 0.00026 0.00011 -0.00022 0.00011 -0.00016 -0.00003 0.00019 -0.00035 0.00024 0.00011 0.00037 0.00045 0.00001 -0.00007 -0.00008 0.00072 0.00006 0.00086 0.00001 0.00086 -0.00014 0.00071 -0.00048 -0.00060 -0.00034 -0.00046 0.00040 -0.00040 0.00051 -0.00028 -0.00038 -0.00046 -0.00048 -0.00056 0.00042 0.00011 0.00054 0.00022 0.00082 0.00104 -0.00001 0.00021 -0.00103 -0.00111 -0.00020 -0.00028 -0.00002 -0.00014 0.00005 -0.00006 0.00042 0.00054 0.00054 0.00067 -0.00019 -0.00015 0.00012 0.00017 0.00023 0.00069 -0.00002 0.00045 0.00019 0.00065 0.00026 0.00071 -0.00026 -0.00017 -0.00030 -0.00022 -0.00023 -0.00055 -0.00069 -0.00101 0.00002 0.00034 -0.00043 -0.00011 -0.00093 -0.00033 -0.00053 -0.00040 -0.00142 -0.00011 0.00026 -0.00001 0.00030 0.00025 -0.00024 -0.00011 0.00041 -0.00003 0.00025 -0.00007 0.00003 0.00024 0.00023 0.00004 0.00022 0.00001 -0.00001 0.00020 0.00006 0.00040 0.00005 -0.00002 -0.00003 0.00029 -0.00006 0.00025 -0.00020 0.00009 -0.00018 0.00009 -0.00016 0.00028 -0.00009 0.00010 -0.00035 0.00025 -0.00008 0.00017 -0.00009 0.00002 -0.00020 0.00018 -0.00011 0.00042 -0.00030 0.00023 0.00019 -0.00041 -0.00013 0.00048 -0.00034 -0.00007 0.00024 -0.00017 0.00028 -0.00003 -0.00025 0.00013 -0.00041 0.00028 0.00008 -0.00021 0.00014 -0.00017 0.00002 0.00015 -0.00026 0.00019 0.00006 0.00036 0.00042 -0.00001 -0.00008 -0.00026 0.00089 0.00002 0.00117 -0.00161 -0.00093 -0.00190 -0.00122 -0.00036 -0.00029 -0.00008 -0.00001 0.00032 -0.00082 0.00051 -0.00063 -0.00026 -0.00032 -0.00044 -0.00050 0.00030 -0.00002 0.00048 0.00017 0.00064 0.00099 -0.00001 0.00034 -0.00076 -0.00049 -0.00010 0.00016 -0.00006 -0.00015 0.00000 -0.00009 0.00035 0.00045 0.00029 0.00039 -0.00017 -0.00012 0.00015 0.00019 0.00010 0.00057 -0.00027 0.00021 0.00013 0.00055 -0.00014 0.00028 -0.00024 -0.00016 -0.00029 -0.00021 -0.00007 -0.00045 -0.00054 -0.00092 -0.00004 0.00034 -0.00046 -0.00008 3.45028 2.62316 2.54286 2.65433 2.81752 2.72147 2.69594 2.75166 2.70780 2.06822 2.68843 2.68848 2.70410 2.63119 2.06958 2.06732 2.62804 2.66642 2.07106 2.66559 2.07091 2.70918 2.06467 2.67230 2.07051 2.67295 2.07046 2.07132 2.07021 2.04977 2.11487 2.06819 2.10012 2.08696 2.17944 2.01676 2.11889 2.09723 2.06661 2.10978 2.11108 2.06231 2.15496 2.06519 2.06303 2.11918 2.07822 2.08535 2.11010 2.04673 2.12628 2.08918 2.07434 2.11967 2.11079 2.08961 2.08227 2.11100 2.08700 2.08472 2.05928 2.12345 2.10045 2.09908 2.08910 2.09496 2.09908 2.08907 2.09498 2.16592 2.03435 2.08292 2.08409 2.09952 2.09958 -0.00337 3.14025 0.00034 -3.14159 3.13741 -0.03732 -0.00254 3.10592 2.56897 -0.56828 -0.57431 2.57163 -0.00189 3.10797 3.14133 -0.03199 0.00586 -3.10316 3.13947 0.03045 3.13884 -0.00477 0.00451 -3.13910 0.00737 -3.13663 3.14126 -0.00273 -3.13470 -0.02779 0.00267 3.10958 3.13470 -0.03984 -0.00266 3.10598 3.14016 0.01175 0.00048 -3.12793 0.00288 3.13069 -3.10686 0.02095 3.13929 -0.00136 0.00008 -3.14057 -0.00136 3.13118 -3.10842 0.02412 0.00136 3.13232 -3.10733 0.02363 0.00128 -3.13997 -3.14125 0.00069 -0.00001 -3.14022 -3.13252 0.01045 0.00002 3.14022 -3.13091 0.00930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000544 0.000070 0.003343 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165005e-06 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 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 10 7 16 5 6 8 5 7 10 18 11 12 9 9 19 20 13 14 21 15 22 16 23 17 24 17 25 26 27 1.8263 1.3883 1.3459 1.4048 1.4917 1.4402 1.4265 1.4561 1.4327 1.0943 1.4228 1.4227 1.4307 1.3924 1.095 1.094 1.3907 1.4109 1.0958 1.4105 1.0958 1.4336 1.0926 1.414 1.0956 1.4143 1.0956 1.0961 1.0955 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 5 5 6 5 5 7 3 3 4 3 3 11 2 2 4 3 3 9 7 7 8 1 1 4 6 6 14 6 6 15 10 10 16 11 11 17 12 12 17 2 2 13 14 14 15 2 3 3 3 4 4 4 5 5 5 6 6 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 16 6 8 8 7 10 10 4 18 18 11 12 12 4 9 9 9 19 19 8 20 20 4 13 13 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 117.4269 121.1765 118.4841 120.3393 119.569 124.883 115.5465 121.4123 120.146 118.4134 120.8759 120.976 118.1477 123.4747 118.3171 118.2081 121.4192 119.0847 119.4713 120.9065 117.2451 121.8439 119.6884 118.8401 121.4715 120.9472 119.6983 119.3245 120.9552 119.5622 119.4554 117.9722 121.6665 120.3612 120.2612 119.7199 120.0166 120.2642 119.707 120.0258 124.1077 116.5582 119.3341 119.4243 120.2824 120.2932 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 16 16 7 7 6 6 8 8 5 5 8 8 5 5 6 6 7 7 10 10 5 5 10 10 5 5 7 7 3 3 12 12 3 3 11 11 2 2 4 4 3 3 19 19 1 1 4 4 6 6 21 21 6 6 22 22 10 10 23 23 11 11 24 24 12 12 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 16 16 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 9 13 26 4 18 4 18 11 12 11 12 9 19 9 19 3 18 3 18 2 9 2 9 1 13 1 13 14 21 14 21 15 22 15 22 8 20 8 20 7 20 7 20 16 23 16 23 17 24 17 24 17 25 17 25 2 26 2 26 15 27 15 27 14 27 14 -0.2136 179.8986 0.0199 -179.9948 179.7753 -2.189 -0.1467 177.8891 147.2829 -32.5067 -32.7966 147.4138 -0.0877 178.0905 179.9897 -1.8321 0.3179 -177.7509 179.8492 1.7804 179.8576 -0.2545 0.2838 -179.8284 0.4051 -179.7143 179.9533 -0.1662 -179.6422 -1.649 0.1532 178.1464 179.6486 -2.2543 -0.1466 177.9505 179.9217 0.6815 0.028 -179.2122 0.145 179.3498 -178.0263 1.1785 179.8776 -0.0708 -0.0039 -179.9523 -0.0837 179.3705 -178.0843 1.3699 0.0703 179.4371 -178.0288 1.3381 0.0871 -179.8979 -179.9638 0.0512 0.0032 -179.8957 -179.4494 0.6518 0.0035 179.9023 -179.3614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.6201999999999 AuxInfo=1/0/N:17,14,15,11,12,8,9,13,16,5,6,3,4,10,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s2s4;s3;s7s8;s1s4;s6;s6;s10;s11;s12;s2s13;s14s15;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530705 0.000000 4.466999 4.205499 0.000000 2.721453 2.469313 2.429002 0.000000 3.090157 3.752232 1.377332 1.425561 0.000000 5.354285 5.686316 1.481782 3.795844 2.486151 0.000000 4.021547 1.392481 2.813544 1.427549 2.460714 4.294865 0.000000 5.362400 3.678080 1.431412 2.821417 2.439911 2.505436 2.426841 0.000000 5.193450 2.424663 2.433598 2.472012 2.829948 3.769397 1.433163 1.370000 0.000000 1.721280 2.809487 3.764660 1.429896 2.525198 5.011076 2.429435 4.248766 3.750688 0.000000 5.986100 6.500837 2.497769 4.631145 3.350157 1.402677 5.140736 3.356775 4.595263 5.771532 0.000000 5.981699 6.501210 2.497826 4.629535 3.347795 1.402634 5.141012 3.359436 4.597340 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AuxInfo=1/0/N:17,14,15,11,12,8,9,13,16,5,6,3,4,10,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s2s4;s3;s7s8;s1s4;s6;s6;s10;s11;s12;s2s13;s14s15;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.668878 0.000000 4.582872 4.265389 0.000000 2.824908 2.505523 2.469275 0.000000 3.180490 3.783404 1.404819 1.426497 0.000000 5.451957 5.756471 1.491717 3.840315 2.523572 0.000000 4.147831 1.388292 2.878033 1.456119 2.491025 4.369565 0.000000 5.471173 3.702167 1.440197 2.835566 2.444890 2.543571 2.456051 0.000000 5.302130 2.420481 2.470549 2.477244 2.836402 3.827864 1.430731 1.392383 0.000000 1.826306 2.842918 3.808662 1.432747 2.534833 5.058338 2.443852 4.265439 3.752890 0.000000 6.737665 6.578238 2.535324 4.958210 3.755369 1.422782 5.233249 3.030336 4.398237 6.247432 0.000000 5.368492 6.624260 2.536542 4.429418 3.028101 1.422741 5.256143 3.781405 4.957301 5.406479 2.440977 0.000000 2.778419 2.455756 4.931051 2.463170 3.794780 6.287986 2.789651 5.078536 4.220381 1.390679 7.406117 6.736113 0.000000 7.731972 7.972905 3.833046 6.238526 4.940951 2.465659 6.615971 4.416618 5.796242 7.460433 1.410881 2.819851 8.683127 0.000000 6.572423 8.010636 3.833593 5.826607 4.413027 2.465433 6.633810 4.962110 6.231038 6.771196 2.819835 1.410550 8.118621 2.442217 0.000000 4.108661 1.345906 5.059488 2.811462 4.235272 6.528071 2.336696 4.792136 3.638998 2.420656 7.492257 7.211638 1.433632 8.853439 8.616842 0.000000 7.667103 8.611069 4.346835 6.610856 5.213281 2.855129 7.224579 5.225566 6.590824 7.692924 2.449647 2.449601 9.003482 1.414016 1.414253 9.358768 0.000000 2.720508 4.669667 2.171442 2.172101 1.094323 2.746834 3.474584 3.445034 3.930242 2.774970 4.054361 2.765985 4.156921 5.026172 4.058199 4.893484 5.034755 0.000000 6.533846 4.572878 2.192380 3.930232 3.432934 2.746182 3.444219 1.095043 2.153633 5.359942 2.747245 4.056221 6.142237 4.038033 5.021291 5.754657 5.021020 4.347788 0.000000 6.261959 2.602130 3.472583 3.457178 3.930150 4.719881 2.162634 2.177841 1.094015 4.604760 5.086307 5.910799 4.819996 6.458059 7.125591 3.942509 7.366764 5.023934 2.508529 0.000000 7.110045 6.293103 2.751075 5.031461 4.044151 2.184049 5.034499 2.753806 4.025592 6.382821 1.095839 3.438013 7.412420 2.169302 3.915287 7.316504 3.437064 4.552844 2.257368 4.545379 0.000000 4.613273 6.375453 2.750825 4.066285 2.763062 2.182474 5.074094 4.073842 5.041284 4.839684 3.436997 1.095761 6.180179 3.915224 2.170358 6.798427 3.437881 2.283588 4.559899 6.052770 4.349424 0.000000 2.922999 3.426754 5.923678 3.462230 4.702295 7.223281 3.881284 6.155255 5.311903 2.173258 8.380928 7.555345 1.092582 9.619916 8.909241 2.198288 9.861781 4.891299 7.225508 5.884239 8.430513 6.915618 0.000000 8.719474 8.684974 4.707333 7.116668 5.880503 3.453898 7.366877 5.077984 6.429834 8.375031 2.173405 3.915442 9.553074 1.095631 3.437088 9.634885 2.179419 6.029124 4.529422 6.969664 2.490852 5.010851 10.512336 0.000000 6.826424 8.746356 4.708107 6.467529 5.081199 3.453573 7.395280 5.904481 7.114846 7.262056 3.915402 2.172958 8.627459 3.437094 1.095618 9.246476 2.179720 4.555226 6.026478 8.041378 5.010901 2.492437 9.335182 4.345769 0.000000 4.968301 2.081368 6.120463 3.907538 5.330889 7.598504 3.320218 5.746377 4.500196 3.412986 8.524920 8.300996 2.190071 9.899868 9.707311 1.096103 10.437832 5.978285 6.650202 4.600747 8.292179 7.878824 2.522892 10.653753 10.334592 0.000000 8.617878 9.706465 5.442358 7.690458 6.284310 3.950652 8.320077 6.295102 7.668834 8.740832 3.443042 3.443015 10.066097 2.182179 2.182509 10.448504 1.095523 6.042406 6.026261 8.418440 4.340965 4.342166 10.903369 2.514563 2.515116 11.529413 0.000000 0.8518772 0.2376205 0.1890740 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7099 LenP2D= 23558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.64D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1091.22689771032 -1091.28993866447 -0.063040954147 -1091.39643346564 -0.106494801172 -1090.94346912536 0.452964340277 -1091.40961761165 -0.466148486290 -1091.46226023688 -0.052642625229 -1091.46270740349 -0.000447166607 -1091.46277347575 -0.000066072265 -1091.46278769097 -0.000014215217 -1091.46278986148 -0.000002170513 -1091.46265197883 0.000137882654 -1091.46265233351 -0.000000354679 -1091.46265228415 0.000000049359 -1091.46265235296 -0.000000068813 -1091.46265235645 -0.000000003487 -1091.46265235677 -0.000000000323 -1091.46265235687 -0.000000000101 -1091.46265235687 0.000000000006 -1091.46265236 18 1.087671234592e+03 -4.847800369799e+03 1.524624393625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05029985e-01 -2.56364031e-01 -4.07916761e-04 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 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010949710 -0.045798260 -0.000100613 -0.007345286 0.016004976 0.000035682 -0.008648943 0.009356892 0.000019752 -0.003402878 -0.006265184 -0.000011840 0.010157694 -0.010306735 -0.000046712 0.007771600 0.000403200 0.000020831 0.010518166 0.012762394 0.000020672 -0.015477629 -0.001850897 0.000021740 0.019964253 0.003772200 0.000005857 -0.003829846 0.026798632 0.000063335 0.001703462 0.000618872 0.005885264 0.001689740 0.000568491 -0.005910711 0.017278166 0.009933205 0.000017879 -0.005801755 -0.001069532 0.009178340 -0.005773389 -0.001077887 -0.009192408 0.007067561 -0.009147749 -0.000016359 -0.010532105 -0.002022172 0.000011337 -0.000882607 -0.001277484 0.000000630 -0.001656738 0.002039866 0.000001781 0.001960705 0.000407779 -0.000000583 0.002733987 0.000474897 0.003573972 0.002736443 0.000474004 -0.003567789 0.001664904 -0.002866887 -0.000008079 -0.002407234 -0.000517299 0.004028480 -0.002407503 -0.000519005 -0.004027672 -0.001196300 0.000081613 -0.000001790 -0.004934759 -0.000977929 -0.000000997 0.045798260 0.008439530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.47298501185 -1091.47675580312 -0.003770791274 -1091.47675285682 0.000002946298 -1091.47676668150 -0.000013824679 -1091.47677326962 -0.000006588121 -1091.47696465986 -0.000191390235 -1091.47696490610 -0.000000246242 -1091.47696470718 0.000000198916 -1091.47696498159 -0.000000274407 -1091.47696498775 -0.000000006156 -1091.47696498845 -0.000000000698 -1091.47696498852 -0.000000000075 -1091.47696498852 -0.000000000004 -1091.47696499 13 1.086929105152e+03 -4.819020332061e+03 1.510612050868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.06015 -0.61435 0.39961 -0.11018 0.29030 0.02249 -0.36174 0.28575 0.38539 -0.67565 0.16240 1.37904 2.00557 -0.56305 -0.68772 0.04286 -0.82047 0.37157 -0.41540 0.40747 -0.05118 -0.16737 -0.42524 0.12052 -0.65895 -0.02727 0.57575 -0.07876 0.20769 -0.07373 -0.32395 -0.15856 0.03604 -0.11444 0.19834 0.27004 -0.55125 -0.40805 1.92673 3.18311 -0.26044 -0.79481 0.16943 -0.35750 -0.36547 -0.00403 -0.08267 -0.04990 0.42672 -0.26136 -0.18317 -0.00902 -0.08844 -0.18823 0.06912 0.01703 -0.07461 -0.63130 0.38980 -0.95267 0.03863 0.00893 0.13744 -0.35038 -0.25376 0.00701 -0.19300 -0.15778 -2.37899 1.32728 -0.55374 0.47267 -0.31026 0.25677 -0.27162 3.22712 0.05022 0.05103 -0.05821 0.15854 -0.23806 -2.27719 -0.00374 0.00045 -0.00517 0.00099 -0.04865 -0.07645 -0.05088 0.03038 -0.00557 -0.08829 0.02491 -0.02979 0.01794 0.00511 0.07266 -0.05697 0.01959 -0.03011 -0.00265 -0.00513 0.00026 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97488 1.00970 1.09085 0.92725 1.80225 1.78511 1.80002 0.22720 0.22875 0.22789 0.91828 0.69795 0.88445 0.94379 0.63456 0.92777 1.15979 0.83026 0.89099 0.75852 0.93559 1.11539 0.86251 -0.07243 0.25105 0.27718 1.17437 0.81383 0.75515 0.46283 0.91536 0.90204 0.77820 -0.13108 -0.25141 0.19444 1.17432 0.81377 0.75331 0.40519 0.92850 0.88664 0.80367 -0.18634 -0.19898 0.16060 1.17432 0.81388 0.74519 0.60723 0.90697 0.93493 0.78499 0.10432 0.20616 0.24187 1.17436 0.81386 0.75351 0.45923 0.90087 0.83284 0.86610 -0.11730 0.08868 -0.09257 1.17439 0.81382 0.76441 0.41871 0.87827 0.89933 0.79827 0.03303 0.09975 0.20582 1.17439 0.81398 0.75189 0.57391 0.93934 0.90428 0.76745 0.12469 0.10678 0.23276 1.17439 0.81398 0.75496 0.55264 0.92456 0.92078 0.76567 0.01791 0.16946 0.21996 1.17452 0.81381 0.74846 0.69951 0.95560 0.76589 0.80347 0.03784 -0.00851 0.21976 1.17438 0.81401 0.75136 0.56035 0.91745 0.82466 0.86968 0.05765 0.22870 0.18820 1.17438 0.81400 0.75167 0.56229 0.92705 0.81510 0.86921 0.09354 0.20181 0.17901 1.17436 0.81406 0.75314 0.51816 0.92053 0.91115 0.79331 0.00704 0.07542 0.21585 1.17442 0.81413 0.75486 0.52890 0.92085 0.81835 0.86508 0.05496 0.16230 0.14201 1.17442 0.81412 0.75488 0.52924 0.91425 0.82299 0.86691 0.00086 0.20593 0.15368 1.17443 0.81415 0.77096 0.50217 0.94469 0.87032 0.76399 0.14747 0.16129 0.21431 1.17442 0.81416 0.75625 0.53294 0.93661 0.81434 0.84940 0.14519 0.14719 0.06744 0.51200 0.22383 0.51569 0.23809 0.51119 0.22525 0.51673 0.24573 0.51648 0.24177 0.50931 0.23555 0.51588 0.25579 0.51578 0.25537 0.51516 0.23915 0.51557 0.25213 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 Cl N C C C C C C C C C C C C C C C H H H H H H H H H H -0.048516 -0.008852 0.386267 0.459316 -0.519866 0.320407 -0.085797 -0.389463 -0.314319 -0.210351 -0.386445 -0.388086 -0.183008 -0.235854 -0.237263 -0.363777 -0.237937 0.264168 0.246216 0.263563 0.237539 0.241758 0.255135 0.228333 0.228851 0.245688 0.232293 0.00000 -5.76434405e-01 -1.14995569e-01 -3.45185175e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4651 -0.2923 -0.0877 1.4966 -89.1295 -106.4396 -105.5164 -4.1582 -2.7196 4.9583 11.2323 -6.0778 -5.1546 -4.1582 -2.7196 4.9583 -43.0586 69.5378 31.3116 -29.8832 -13.1272 4.9159 -27.4687 19.7754 13.6011 -19.6199 -4808.2192 -1318.4178 -434.8689 67.4224 35.5948 121.2338 -242.3779 122.1666 -258.2491 -1225.1514 -1020.3356 -285.9616 -27.4154 44.8727 44.1746 0 -1091.476965 8.231E-9 1.078E-4 8.3509561,-4.5186696,-3.8322865,-3.0915518,-2.021949,3.6863535 C01 [X(C15H10Cl1N1)] -0.5764344 -0.1149956 -0.0345185 @ 0.000053368 0.000173912 0.000047499 0.000019587 -0.000285594 -0.000088905 -0.000291667 -0.000177258 -0.000046317 0.000021706 0.000107410 0.000032863 -0.000245619 0.000098284 0.000119842 0.000306377 0.000149922 0.000072917 0.000279381 0.000000639 -0.000022377 0.000021194 -0.000078654 -0.000047829 -0.000036289 0.000101649 0.000028062 -0.000040009 -0.000325747 -0.000106591 0.000249910 -0.000063308 -0.000071483 0.000082981 0.000067151 0.000047390 -0.000056227 0.000064754 0.000022827 -0.000061775 -0.000053029 0.000018015 0.000095470 -0.000028367 -0.000088888 -0.000080469 0.000164375 0.000056703 -0.000220727 0.000037251 0.000043135 -0.000008664 -0.000079891 -0.000077658 -0.000078846 0.000055446 0.000014610 -0.000068917 -0.000006821 0.000019883 -0.000026770 0.000069918 0.000076931 0.000029496 -0.000041783 -0.000069846 -0.000002100 0.000015906 -0.000004211 0.000027655 0.000054212 0.000027261 0.000024887 -0.000021591 -0.000017161 -0.000010083 0.000018150 0.000010476 0.000016149 -0.000016935 0.000002853 229.6201999999999 AuxInfo=1/0/N:17,14,15,11,12,8,9,13,16,5,6,3,4,10,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s2s4;s3;s7s8;s1s4;s6;s6;s10;s11;s12;s2s13;s14s15;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000224424 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.6201999999999 0 1 AuxInfo=1/0/N:17,14,15,11,12,8,9,13,16,5,6,3,4,10,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s2s4;s3;s7s8;s1s4;s6;s6;s10;s11;s12;s2s13;s14s15;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18686.inp" -scrdir="/scratch/" chk=000224424-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224424 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000103 0.012169 0.004272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.864950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.0022112656 198 460 198 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.6201999999999 AuxInfo=1/0/N:17,14,15,11,12,8,9,13,16,5,6,3,4,10,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s2s4;s3;s7s8;s1s4;s6;s6;s10;s11;s12;s2s13;s14s15;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.668879 0.000000 4.582872 4.265389 0.000000 2.824908 2.505524 2.469275 0.000000 3.180490 3.783405 1.404819 1.426497 0.000000 5.451957 5.756471 1.491717 3.840315 2.523571 0.000000 4.147831 1.388292 2.878032 1.456119 2.491024 4.369564 0.000000 5.471174 3.702167 1.440196 2.835566 2.444890 2.543570 2.456051 0.000000 5.302130 2.420481 2.470549 2.477244 2.836402 3.827863 1.430731 1.392383 0.000000 1.826306 2.842919 3.808662 1.432747 2.534833 5.058338 2.443852 4.265439 3.752890 0.000000 6.737665 6.578238 2.535324 4.958210 3.755369 1.422782 5.233248 3.030335 4.398236 6.247432 0.000000 5.368492 6.624260 2.536543 4.429417 3.028100 1.422741 5.256142 3.781405 4.957301 5.406478 2.440977 0.000000 2.778420 2.455756 4.931051 2.463170 3.794780 6.287986 2.789651 5.078536 4.220381 1.390679 7.406117 6.736113 0.000000 7.731972 7.972905 3.833046 6.238525 4.940951 2.465659 6.615971 4.416617 5.796241 7.460433 1.410881 2.819851 8.683126 0.000000 6.572423 8.010637 3.833593 5.826607 4.413027 2.465433 6.633810 4.962110 6.231038 6.771196 2.819834 1.410549 8.118621 2.442216 0.000000 4.108661 1.345906 5.059488 2.811462 4.235272 6.528071 2.336696 4.792136 3.638998 2.420656 7.492257 7.211638 1.433632 8.853438 8.616842 0.000000 7.667102 8.611069 4.346835 6.610856 5.213280 2.855129 7.224578 5.225565 6.590823 7.692924 2.449647 2.449601 9.003482 1.414016 1.414253 9.358767 0.000000 2.720508 4.669668 2.171443 2.172101 1.094322 2.746834 3.474584 3.445034 3.930242 2.774970 4.054361 2.765985 4.156922 5.026171 4.058199 4.893484 5.034754 0.000000 6.533847 4.572878 2.192379 3.930233 3.432935 2.746182 3.444219 1.095043 2.153632 5.359942 2.747245 4.056221 6.142237 4.038033 5.021291 5.754657 5.021020 4.347789 0.000000 6.261959 2.602130 3.472583 3.457178 3.930150 4.719880 2.162634 2.177841 1.094014 4.604760 5.086307 5.910798 4.819996 6.458058 7.125590 3.942509 7.366763 5.023934 2.508529 0.000000 7.110045 6.293103 2.751075 5.031462 4.044152 2.184049 5.034499 2.753806 4.025592 6.382821 1.095839 3.438012 7.412420 2.169302 3.915286 7.316504 3.437063 4.552844 2.257369 4.545379 0.000000 4.613272 6.375453 2.750825 4.066285 2.763061 2.182474 5.074093 4.073842 5.041284 4.839684 3.436997 1.095761 6.180180 3.915224 2.170358 6.798426 3.437881 2.283588 4.559900 6.052769 4.349424 0.000000 2.922999 3.426754 5.923678 3.462230 4.702295 7.223281 3.881283 6.155255 5.311903 2.173257 8.380928 7.555345 1.092582 9.619915 8.909241 2.198288 9.861781 4.891299 7.225508 5.884238 8.430513 6.915618 0.000000 8.719474 8.684975 4.707334 7.116669 5.880503 3.453898 7.366877 5.077984 6.429834 8.375031 2.173405 3.915442 9.553075 1.095631 3.437088 9.634885 2.179419 6.029124 4.529423 6.969664 2.490852 5.010851 10.512336 0.000000 6.826424 8.746357 4.708108 6.467529 5.081199 3.453573 7.395280 5.904481 7.114846 7.262056 3.915403 2.172958 8.627459 3.437094 1.095619 9.246476 2.179720 4.555226 6.026478 8.041377 5.010901 2.492437 9.335182 4.345770 0.000000 4.968301 2.081368 6.120463 3.907538 5.330890 7.598503 3.320219 5.746377 4.500196 3.412987 8.524920 8.300995 2.190071 9.899868 9.707311 1.096103 10.437832 5.978286 6.650202 4.600747 8.292179 7.878825 2.522893 10.653753 10.334593 0.000000 8.617877 9.706465 5.442358 7.690458 6.284310 3.950652 8.320076 6.295101 7.668833 8.740831 3.443042 3.443015 10.066096 2.182179 2.182508 10.448503 1.095523 6.042405 6.026261 8.418439 4.340965 4.342166 10.903368 2.514563 2.515116 11.529413 0.000000 C15H10ClN 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 0 229.6201999999999 AuxInfo=1/0/N:17,14,15,11,12,8,9,13,16,5,6,3,4,10,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s2s4;s3;s7s8;s1s4;s6;s6;s10;s11;s12;s2s13;s14s15;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8518771 0.2376205 0.1890740 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7099 LenP2D= 23558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.64D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1091.26093264400 -1091.28063607948 -0.019703435481 -1091.36461867948 -0.083982600006 -1091.16241593267 0.202202746817 -1091.46456896678 -0.302153034115 -1091.47461892114 -0.010049954362 -1091.47666513740 -0.002046216251 -1091.47684608107 -0.000180943674 -1091.47685558046 -0.000009499392 -1091.47685762909 -0.000002048632 -1091.47692735764 -0.000069728542 -1091.47692751941 -0.000000161775 -1091.47692738016 0.000000139254 -1091.47692762980 -0.000000249640 -1091.47692763868 -0.000000008881 -1091.47692763898 -0.000000000300 -1091.47692763906 -0.000000000085 -1091.47692763908 -0.000000000020 -1091.47692764 18 1.086929376970e+03 -4.819020811956e+03 1.510612296082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022950. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 8.66D+02 1.66D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 1.36D+02 2.45D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 9.15D-01 1.38D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 4.11D-04 2.06D-03. 70 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 9.52D-08 2.83D-05. 16 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 1.24D-11 3.44D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 2.49D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.190 -6.890 185.154 4.169 8.062 76.237 590.114 -8.341 419.054 12.017 22.885 124.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1574.200S Sat Dec 2 11:25:36 2017 -100.71825 -14.00938 -9.98827 -9.95693 -9.95180 -9.94440 -9.93501 -9.93378 -9.92786 -9.92249 -9.92179 -9.91862 -9.91543 -9.91521 -9.91497 -9.91487 -9.91442 -9.19721 -7.02285 -7.00942 -7.00885 -0.88051 -0.81147 -0.79772 -0.77622 -0.72476 -0.71720 -0.69253 -0.68266 -0.66710 -0.59804 -0.59199 -0.55733 -0.54760 -0.53868 -0.48983 -0.48637 -0.46581 -0.45803 -0.42245 -0.41748 -0.40741 -0.39901 -0.39466 -0.38724 -0.38490 -0.37911 -0.37696 -0.34494 -0.34107 -0.32755 -0.32525 -0.31452 -0.31180 -0.30449 -0.28289 -0.26502 -0.25783 -0.23533 -0.23031 -0.21606 -0.21016 -0.09972 -0.07381 -0.04699 -0.04026 -0.02919 -0.02269 0.02902 0.08718 0.08986 0.09856 0.11428 0.11801 0.12488 0.12612 0.13468 0.13526 0.14191 0.15552 0.16752 0.17291 0.18582 0.18914 0.19810 0.20876 0.21167 0.22398 0.22986 0.23689 0.24696 0.26114 0.26365 0.27238 0.27949 0.28966 0.30013 0.30536 0.31131 0.32221 0.32570 0.32761 0.33570 0.34175 0.34505 0.35077 0.35810 0.36359 0.36929 0.37685 0.37841 0.38258 0.38512 0.38865 0.39365 0.40237 0.41124 0.41674 0.42402 0.42948 0.43602 0.45299 0.45838 0.47010 0.47740 0.48191 0.50050 0.51332 0.53293 0.53999 0.54268 0.56138 0.58407 0.60447 0.61177 0.61982 0.62346 0.63619 0.64158 0.65550 0.66104 0.66928 0.68663 0.69521 0.71973 0.73568 0.76558 0.78241 0.81370 0.85737 0.87123 0.88866 0.91820 0.92422 0.93207 0.93959 0.95873 0.96604 0.98830 1.00279 1.03608 1.06776 1.09208 1.11755 1.12748 1.13932 1.16794 1.17806 1.20472 1.20824 1.25229 1.30831 1.33581 1.35853 1.43090 1.47107 1.47664 5.86542 5.89799 5.91972 8.84397 22.24473 22.40372 22.47823 22.51565 22.54742 22.54869 22.59671 22.61286 22.63805 22.67042 22.68340 22.72085 22.73248 22.76219 22.78390 31.53435 217.75293 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 Cl N C C C C C C C C C C C C C C C H H H H H H H H H H -0.048558 -0.008816 0.386230 0.459296 -0.519782 0.320758 -0.085903 -0.389556 -0.314227 -0.210305 -0.386488 -0.388318 -0.183057 -0.235932 -0.237213 -0.363716 -0.237948 0.264149 0.246244 0.263540 0.237528 0.241778 0.255140 0.228368 0.228816 0.245683 0.232289 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 Cl N C C C C C C C C C C C C C C C -0.048558 -0.008816 0.386230 0.459296 -0.255633 0.320758 -0.085903 -0.143312 -0.050687 -0.210305 -0.148960 -0.146540 0.072083 -0.007563 -0.008397 -0.118033 -0.005659 0.00000 -5.63621651e-01 1.70238179e-01 -4.82668774e-03 3.09189769e+02 -6.89006798e+00 1.85154074e+02 4.16879513e+00 8.06153920e+00 7.62368599e+01 -9.3449 -0.0021 -0.0013 0.0017 2.7961 7.6440 43.4235 55.6771 80.4478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2426 55.6553 80.4450 126.1375 171.9910 184.4758 214.8827 261.9509 302.6403 368.2463 375.5763 404.2595 418.0313 451.3842 501.6104 525.9138 547.8019 568.1725 570.4610 615.6316 661.2051 670.8227 696.1347 700.9553 768.4810 786.4967 795.6550 830.3984 849.6573 852.7405 858.1035 904.6391 924.7388 945.4626 949.3712 974.6235 984.0349 989.5669 995.8713 1015.1426 1040.1535 1057.3164 1086.9063 1138.6762 1173.1469 1175.3216 1195.9922 1227.9935 1262.1241 1283.1250 1303.0653 1327.3726 1351.0816 1374.6345 1379.0873 1421.0763 1422.9538 1445.2016 1477.3177 1502.3442 1535.8217 1574.4840 1586.3096 1612.6806 1627.9689 3125.1463 3129.1866 3133.9543 3141.1836 3144.8798 3150.9145 3154.9050 3166.8780 3171.8015 3181.6782 4.2733 5.2529 6.5239 5.2333 5.3456 6.1108 6.1886 7.5374 4.8091 6.4810 7.9350 2.8356 3.3680 3.9364 4.4425 5.9998 3.2201 6.0874 5.8342 6.4229 7.6802 3.5427 6.1208 1.7103 1.8911 3.2064 6.3844 1.2928 1.2575 1.7503 4.4252 1.5050 1.5066 1.4257 5.5191 1.4295 1.4799 3.9194 1.3213 3.3671 1.9724 2.1027 1.6094 1.6781 1.7221 1.1542 1.1376 1.7502 1.7532 2.4704 2.0505 1.8329 2.2421 3.6080 5.0944 3.0080 2.9169 2.7739 2.7548 3.2016 6.8639 7.1757 6.2756 6.0055 6.9446 1.0846 1.0875 1.0905 1.0915 1.0887 1.0959 1.0910 1.1016 1.0970 1.0956 0.0047 0.0096 0.0249 0.0491 0.0932 0.1225 0.1684 0.3047 0.2595 0.5178 0.6595 0.2730 0.3468 0.4725 0.6586 0.9777 0.5693 1.1578 1.1186 1.4342 1.9783 0.9393 1.7476 0.4951 0.6580 1.1686 2.3813 0.5252 0.5349 0.7499 1.9198 0.7257 0.7591 0.7509 2.9308 0.8001 0.8443 2.2613 0.7721 2.0444 1.2573 1.3850 1.1202 1.2819 1.3964 0.9394 0.9587 1.5550 1.6455 2.3964 2.0513 1.9027 2.4114 4.0169 5.7085 3.5790 3.4798 3.4135 3.5423 4.2575 9.5390 10.4807 9.3042 9.2023 10.8440 6.2414 6.2741 6.3105 6.3456 6.3438 6.4103 6.3983 6.5094 6.5020 6.5345 0.0115 0.4356 0.1127 0.0206 0.7374 2.5189 2.2362 0.5405 0.4369 1.5015 5.6686 0.4429 7.5164 4.2902 9.2212 1.0084 1.2891 4.0727 3.3701 0.3494 35.4252 1.5719 2.8502 49.5081 68.6725 0.7432 21.6001 11.6884 1.1838 53.7651 4.8536 17.8312 1.5858 0.3208 18.4564 0.8290 0.6308 0.7507 0.0315 2.0846 5.5187 5.8043 6.8046 0.5664 23.7698 5.6552 2.7379 3.1408 2.3951 6.6238 3.7138 0.7083 41.5656 3.6832 2.0582 22.5911 2.0296 20.8032 86.3124 9.5917 20.9218 35.2945 4.9598 0.3277 9.7628 6.6703 0.2633 21.1004 18.1024 1.1104 33.4908 4.1656 27.3504 9.9698 3.6804 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.13 0.01 -0.01 -0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.04 0.00 0.00 0.02 -0.04 -0.10 0.20 0.03 0.10 -0.22 0.00 0.00 -0.01 -0.04 -0.10 0.20 0.03 0.11 -0.23 0.00 0.00 -0.07 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.08 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