Gaussian 09 GINC-KIMIK2024 CBGUSER 000287893 EM64L-G09RevD.01 15-Apr-2018 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 247.61559999999986 0 1 AuxInfo=1/0/N:17,12,13,15,18,7,8,10,14,16,5,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:29ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s5;s5;s1s6;s6;s2s3s5;s7;s8;s9;s10;s4s6;s12s13;s14s15;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29827.inp" -scrdir="/scratch/" chk=000287893.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 000287893 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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 R30 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 18 9 11 4 11 29 16 7 8 11 9 10 16 12 19 13 20 14 15 21 17 22 17 23 18 24 18 25 26 27 28 1.7288 1.2041 1.3671 1.4327 1.0281 1.3066 1.4003 1.4004 1.5014 1.4053 1.4071 1.4746 1.398 1.091 1.3976 1.0904 1.3959 1.3965 1.0944 1.399 1.0895 1.3993 1.0894 1.3978 1.09 1.399 1.0899 1.1003 1.09 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 11 3 7 7 8 9 9 10 5 5 12 5 5 13 1 1 6 6 6 15 2 2 3 7 7 17 8 8 17 9 9 18 10 10 18 4 4 6 12 12 13 14 14 15 3 3 3 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 18 18 18 11 29 29 16 8 11 11 10 16 16 12 19 19 13 20 20 6 14 14 15 21 21 3 5 5 17 22 22 17 23 23 18 24 24 18 25 25 6 26 26 13 27 27 15 28 28 118.5919 121.7222 119.6857 119.331 120.6815 119.0359 120.2421 117.889 120.7635 121.3463 119.4851 120.1759 120.3368 119.4998 120.2933 120.2028 120.0417 117.8858 122.0707 120.5832 119.2412 120.173 123.8975 125.4193 110.6774 120.0756 119.861 120.0625 120.0657 119.8986 120.0352 119.0179 120.3845 120.5974 120.3957 119.6658 119.9383 117.9758 126.1151 115.909 120.1901 119.9109 119.8985 120.0414 119.8124 120.1459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 29 4 4 29 29 3 3 8 8 11 11 7 7 11 11 7 7 8 8 10 10 16 16 9 9 16 16 9 9 10 10 5 5 19 19 5 5 20 20 1 1 6 6 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 11 11 11 11 16 16 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 16 16 2 5 2 5 6 26 12 19 12 19 13 20 13 20 2 3 2 3 1 14 1 14 15 21 15 21 4 26 4 26 17 22 17 22 17 23 17 23 18 24 18 24 18 25 18 25 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 28 177.6653 -2.4962 -3.3903 177.4403 176.7679 -2.4015 179.904 -0.223 0.5558 -178.9087 178.2493 -1.2153 -0.3655 178.9017 -178.0311 1.2361 -68.2521 110.9019 109.4518 -71.3943 -179.0174 0.4919 1.3833 -179.1075 -0.4327 178.9795 179.1642 -1.4236 -153.323 26.7911 27.0917 -152.7943 -0.3415 -179.9857 179.1222 -0.522 -0.0395 179.7045 -179.3074 0.4366 179.343 -0.4669 -0.1763 -179.9863 0.0674 179.9042 -179.3393 0.4975 -0.0583 -179.7966 179.5852 -0.1531 0.2504 179.9888 -179.4932 0.2451 -0.2064 179.9742 179.6032 -0.2162 0.2605 -179.9208 -179.5759 0.2429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7487 LenP2D= 24104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.34D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00797 0.01277 0.01437 0.01722 0.01728 0.01775 0.02014 0.02063 0.02077 0.02086 0.02099 0.02101 0.02104 0.02105 0.02107 0.02109 0.02111 0.02118 0.02121 0.02126 0.02132 0.02239 0.02681 0.04525 0.04657 0.15053 0.15351 0.15910 0.15997 0.15999 0.16000 0.16000 0.16002 0.16023 0.16031 0.16080 0.19600 0.21265 0.21998 0.22002 0.22029 0.22091 0.22712 0.23575 0.23933 0.24723 0.25026 0.25212 0.26732 0.27957 0.29006 0.33614 0.33746 0.34310 0.34705 0.34794 0.34814 0.34826 0.34850 0.34873 0.34881 0.34909 0.35275 0.39058 0.41512 0.41762 0.42098 0.42203 0.43191 0.44975 0.45559 0.45781 0.45869 0.45959 0.46171 0.46675 0.50362 0.52290 0.64877 0.92411 RFO step: Lambda=-9.77272466D-08. 1 2 0.00060742 0.00000016 0.00000027 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.47205 2.37918 2.60293 2.67039 1.94869 2.49063 2.68156 2.68534 2.84711 2.68381 2.69918 2.77333 2.66378 2.06907 2.66872 2.07330 2.65810 2.65570 2.06857 2.67483 2.06977 2.67207 2.07001 2.66957 2.06659 2.67836 2.06897 2.09001 2.07028 2.06919 2.10366 2.10292 2.07412 2.04732 2.08128 2.04427 2.15718 2.04124 2.13296 2.10898 2.10152 2.06323 2.11840 2.09877 2.11013 2.07315 2.09854 2.04335 2.14130 2.11613 2.04593 2.12112 2.14631 2.14517 1.99142 2.09639 2.09202 2.09477 2.09681 2.09141 2.09489 2.07696 2.09528 2.11094 2.09758 2.09099 2.09462 2.09340 2.14510 2.04468 2.09132 2.09710 2.09471 2.09316 2.08575 2.10427 3.08732 0.02232 -0.08548 3.08127 2.98077 -0.13567 3.13956 -0.00293 0.02387 -3.10984 3.13435 0.00064 -0.01963 3.07002 -3.12798 -0.03833 -0.39999 2.71647 2.70901 -0.45771 -3.13991 0.00140 0.00457 -3.13730 -0.00096 -3.14100 3.13778 -0.00225 -3.12512 0.01732 0.01947 -3.12128 -0.00951 3.13500 3.12395 -0.01473 0.00105 3.12966 -3.08968 0.03892 3.14056 -0.00108 -0.00076 3.14078 -0.00009 -3.14091 3.13989 -0.00094 -0.00931 -3.13872 3.12937 -0.00004 0.01351 -3.14025 -3.11507 0.01435 -0.00036 3.14111 3.14128 -0.00044 0.00077 -3.14070 -3.14159 0.00013 0.00000 0.00015 0.00001 -0.00009 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00006 -0.00008 -0.00001 -0.00010 0.00012 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00006 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00014 0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00006 -0.00020 -0.00005 -0.00020 -0.00012 -0.00026 -0.00024 -0.00009 0.00003 0.00018 0.00016 0.00015 -0.00012 -0.00013 -0.00020 -0.00005 0.00008 0.00022 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00017 -0.00004 -0.00015 -0.00002 0.00017 0.00012 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00010 0.00003 -0.00005 -0.00006 0.00003 -0.00008 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00019 0.00008 -0.00030 0.00000 0.00008 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00006 0.00002 -0.00001 -0.00004 -0.00005 0.00009 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00012 -0.00012 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00020 0.00022 -0.00001 0.00002 -0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00007 -0.00003 -0.00003 0.00006 0.00001 -0.00004 0.00003 0.00008 -0.00011 0.00000 0.00014 0.00018 0.00032 0.00046 0.00066 0.00033 0.00005 -0.00001 -0.00030 -0.00020 -0.00004 0.00017 0.00033 0.00029 0.00015 -0.00007 -0.00021 0.00001 0.00004 -0.00004 -0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00031 0.00013 0.00026 0.00008 -0.00025 -0.00020 0.00004 0.00010 -0.00001 0.00011 -0.00017 -0.00006 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00004 0.00016 -0.00002 0.00011 0.00009 -0.00003 -0.00002 -0.00015 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00004 0.00023 0.00005 -0.00032 0.00000 0.00009 -0.00006 0.00000 0.00004 -0.00002 0.00004 -0.00011 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00009 0.00008 -0.00009 -0.00006 -0.00016 0.00021 -0.00003 0.00001 0.00003 0.00006 -0.00005 -0.00001 0.00000 0.00018 -0.00018 -0.00006 0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00034 0.00036 0.00000 0.00002 -0.00002 0.00003 -0.00007 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00008 -0.00004 -0.00003 0.00008 0.00001 -0.00004 0.00003 0.00012 -0.00008 -0.00006 -0.00006 0.00013 0.00013 0.00034 0.00039 0.00010 -0.00004 0.00002 -0.00012 -0.00004 0.00011 0.00005 0.00020 0.00009 0.00009 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 0.00014 0.00008 0.00011 0.00006 -0.00009 -0.00008 0.00005 0.00006 -0.00002 0.00011 -0.00018 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00006 0.00002 0.00006 0.00003 -0.00001 -0.00010 -0.00014 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00005 0.00003 3.47209 2.37941 2.60298 2.67007 1.94869 2.49071 2.68150 2.68534 2.84715 2.68379 2.69922 2.77322 2.66378 2.06906 2.66872 2.07329 2.65809 2.65566 2.06858 2.67478 2.06977 2.67207 2.07000 2.66956 2.06658 2.67835 2.06895 2.09002 2.07027 2.06918 2.10369 2.10282 2.07420 2.04723 2.08122 2.04411 2.15740 2.04121 2.13297 2.10901 2.10159 2.06318 2.11839 2.09877 2.11031 2.07297 2.09848 2.04338 2.14133 2.11614 2.04588 2.12116 2.14628 2.14484 1.99178 2.09639 2.09204 2.09475 2.09685 2.09134 2.09493 2.07695 2.09532 2.11091 2.09758 2.09100 2.09461 2.09341 2.14501 2.04476 2.09128 2.09706 2.09478 2.09317 2.08572 2.10430 3.08744 0.02224 -0.08554 3.08121 2.98090 -0.13554 3.13989 -0.00254 0.02396 -3.10988 3.13437 0.00052 -0.01967 3.07013 -3.12793 -0.03813 -0.39990 2.71656 2.70902 -0.45770 -3.13990 0.00145 0.00455 -3.13728 -0.00102 -3.14105 3.13775 -0.00228 -3.12498 0.01740 0.01958 -3.12122 -0.00959 3.13492 3.12401 -0.01467 0.00103 3.12977 -3.08987 0.03887 3.14060 -0.00105 -0.00076 3.14078 -0.00006 -3.14091 3.13990 -0.00095 -0.00929 -3.13866 3.12938 0.00001 0.01354 -3.14026 -3.11517 0.01421 -0.00039 3.14109 3.14125 -0.00045 0.00079 -3.14069 -3.14154 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000021 0.002122 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.807937e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 18 9 11 4 11 29 16 7 8 11 9 10 16 12 19 13 20 14 15 21 17 22 17 23 18 24 18 25 26 27 28 1.8373 1.259 1.3774 1.4131 1.0312 1.318 1.419 1.421 1.5066 1.4202 1.4283 1.4676 1.4096 1.0949 1.4122 1.0971 1.4066 1.4053 1.0946 1.4155 1.0953 1.414 1.0954 1.4127 1.0936 1.4173 1.0948 1.106 1.0955 1.095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 11 3 7 7 8 9 9 10 5 5 12 5 5 13 1 1 6 6 6 15 2 2 3 7 7 17 8 8 17 9 9 18 10 10 18 4 4 6 12 12 13 14 14 15 3 3 3 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 18 18 18 11 29 29 16 8 11 11 10 16 16 12 19 19 13 20 20 6 14 14 15 21 21 3 5 5 17 22 22 17 23 23 18 24 24 18 25 25 6 26 26 13 27 27 15 28 28 120.531 120.4882 118.8383 117.3029 119.2485 117.1281 123.5976 116.9542 122.2097 120.8358 120.4085 118.2146 121.3753 120.2505 120.9015 118.7827 120.2374 117.0751 122.6875 121.2453 117.2233 121.5313 122.9743 122.9092 114.0999 120.1146 119.8638 120.0215 120.1386 119.8289 120.0283 119.0013 120.051 120.9477 120.1825 119.8046 120.0129 119.9432 122.905 117.1517 119.8237 120.1548 120.0178 119.9292 119.5049 120.5659 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 29 4 4 29 29 3 3 8 8 11 11 7 7 11 11 7 7 8 8 10 10 16 16 9 9 16 16 9 9 10 10 5 5 19 19 5 5 20 20 1 1 6 6 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 11 11 11 11 16 16 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 16 16 2 5 2 5 6 26 12 19 12 19 13 20 13 20 2 3 2 3 1 14 1 14 15 21 15 21 4 26 4 26 17 22 17 22 17 23 17 23 18 24 18 24 18 25 18 25 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 176.8903 1.2787 -4.8976 176.5435 170.7855 -7.7733 179.8833 -0.1677 1.3676 -178.1809 179.585 0.0365 -1.1247 175.8991 -179.22 -2.1962 -22.9176 155.6423 155.2151 -26.225 -179.9038 0.0804 0.2616 -179.7542 -0.0553 -179.9662 179.7818 -0.1292 -179.0559 0.9922 1.1158 -178.8361 -0.5447 179.6223 178.9893 -0.8438 0.0604 179.3162 -177.0259 2.2299 179.941 -0.0616 -0.0436 179.9537 -0.0049 -179.9611 179.9022 -0.054 -0.5333 -179.8351 179.2995 -0.0024 0.774 -179.9232 -178.4804 0.8225 -0.0204 179.9724 179.9823 -0.0249 0.0441 -179.9487 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 247.61559999999986 AuxInfo=1/0/N:17,12,13,15,18,7,8,10,14,16,5,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:29ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s5;s5;s1s6;s6;s2s3s5;s7;s8;s9;s10;s4s6;s12s13;s14s15;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.973646 0.000000 5.059111 2.329464 0.000000 4.258250 2.766522 1.367137 0.000000 7.321615 2.408184 2.413669 3.692197 0.000000 2.719629 4.980376 3.652359 2.385290 6.050790 0.000000 8.336924 3.139976 3.418510 4.649660 1.400327 6.963242 0.000000 7.456464 3.413707 3.095754 4.362363 1.400398 6.606376 2.433785 0.000000 1.728799 6.292444 4.779001 3.627146 7.180269 1.405349 8.147856 7.570824 0.000000 4.010953 4.927060 4.223830 2.873445 6.474199 1.407135 7.284884 7.210146 2.409365 0.000000 6.426539 1.204057 1.432669 2.407551 1.501396 4.789814 2.501197 2.516591 6.015524 5.062006 0.000000 9.345913 4.450990 4.613180 5.916949 2.417076 8.210636 1.397960 2.803026 9.326656 8.623326 3.785959 0.000000 8.574376 4.646470 4.381100 5.695440 2.417049 7.912343 2.803205 1.397647 8.830101 8.561070 3.795902 2.425691 0.000000 2.682250 7.330557 6.049617 4.806096 8.448988 2.450830 9.401583 8.877956 1.395854 2.805381 7.202020 10.623701 10.166001 0.000000 4.503768 6.185054 5.612050 4.253554 7.849628 2.435132 8.656036 8.566331 2.775328 1.396506 6.416476 10.004979 9.928232 2.422624 0.000000 3.033984 4.070114 2.307909 1.306631 4.719087 1.474648 5.644915 5.245032 2.503924 2.512670 3.604848 6.832977 6.508959 3.796913 3.792278 0.000000 9.451909 5.065721 5.002168 6.356289 2.788291 8.628524 2.423119 2.423044 9.631033 9.189439 4.289214 1.398953 1.399317 10.968911 10.577816 7.205681 0.000000 3.984133 7.278647 6.393859 5.051749 8.738173 2.820290 9.621848 9.317488 2.407344 2.425782 7.368482 10.924554 10.659169 1.397833 1.398989 4.294802 11.394520 0.000000 8.500356 3.079800 3.607960 4.653344 2.164957 6.874210 1.090991 3.421190 8.133908 7.030950 2.702921 2.164536 3.894114 9.318845 8.363720 5.661339 3.413886 9.414739 0.000000 6.898982 3.561245 3.049127 4.132263 2.165746 6.219753 3.421386 1.090360 7.077328 6.895081 2.729953 3.893324 2.162307 8.359719 8.200389 4.933642 3.412424 8.856855 4.320695 0.000000 4.882112 4.126283 3.846330 2.594721 5.889206 2.163851 6.601474 6.764889 3.403243 1.094401 4.432030 7.977239 8.112800 3.899724 2.164317 2.726053 8.644500 3.417659 6.256577 6.561361 0.000000 10.197506 5.218135 5.485757 6.744865 3.405507 8.996895 2.158272 3.892562 10.139931 9.345930 4.657826 1.089545 3.412823 11.419371 10.713468 7.643829 2.161315 11.674471 2.491499 4.982842 8.652365 0.000000 8.912465 5.512738 5.137092 6.397602 3.405600 8.509375 3.892611 2.158295 9.317174 9.244319 4.672436 3.412467 1.089429 10.653978 10.586480 7.124333 2.161255 11.230732 4.983490 2.489221 8.874153 4.311828 0.000000 2.817748 8.328892 6.932822 5.750079 9.326626 3.434531 10.308550 9.662783 2.162306 3.895330 8.138785 11.487118 10.914666 1.089980 3.414344 4.665651 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175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97434 1.00984 1.08609 0.92715 1.80280 1.78437 1.80193 0.22693 0.22823 0.22758 0.92821 0.69606 0.91098 0.93230 0.55571 0.95538 1.13247 0.85919 0.97915 0.82675 1.31962 1.06263 1.02261 0.41203 0.22137 0.31399 1.15926 0.83103 0.83842 0.72635 0.91288 1.03662 1.12818 0.09927 0.26855 0.40434 1.15985 0.83016 0.90160 0.75429 0.85021 1.08480 0.94803 -0.07876 0.22411 0.24460 1.17430 0.81390 0.75528 0.41762 0.89799 0.87787 0.85422 -0.05410 -0.03304 0.03547 1.17432 0.81391 0.75771 0.37854 0.90217 0.91995 0.80181 -0.16156 -0.27439 0.19013 1.17437 0.81402 0.75460 0.54468 0.90027 0.88352 0.83988 0.06827 0.21411 0.19136 1.17436 0.81403 0.75328 0.53578 0.91630 0.86407 0.84772 0.14182 0.13329 0.21001 1.17436 0.81384 0.74679 0.68367 0.96327 0.79212 0.84476 0.10913 -0.05187 0.26078 1.17438 0.81400 0.75675 0.54680 0.94738 0.92208 0.74899 0.11214 0.10797 0.21055 1.17447 0.81394 0.79229 0.24046 0.90376 0.84280 0.77118 0.11855 0.08023 0.14084 1.17439 0.81413 0.75751 0.50266 0.90837 0.86812 0.84324 0.07685 0.08545 0.18606 1.17439 0.81414 0.75737 0.50051 0.90105 0.87925 0.83941 0.00775 0.18544 0.15430 1.17435 0.81408 0.75408 0.49540 0.91443 0.93803 0.77962 0.04380 0.08910 0.22186 1.17438 0.81413 0.75543 0.50990 0.91842 0.94309 0.76371 -0.03042 0.14300 0.24223 1.17431 0.81413 0.76240 0.50680 0.89614 0.89170 0.83005 0.04383 0.23175 0.21824 1.17440 0.81415 0.75761 0.51603 0.92247 0.86450 0.82999 0.15406 0.08612 0.11041 1.17440 0.81415 0.75842 0.50846 0.94657 0.91373 0.75739 0.13793 -0.02882 0.23447 0.51594 0.22778 0.51710 0.22609 0.51063 0.21152 0.51806 0.24473 0.51818 0.24482 0.51402 0.23017 0.51748 0.24499 0.51162 0.25466 0.51800 0.24504 0.51766 0.24403 0.49184 0.20721 -0.7158 -2.5243 2.2214 3.4379 -84.1918 -110.9149 -113.3149 11.6312 -5.6930 6.1696 18.6154 -8.1077 -10.5077 11.6312 -5.6930 6.1696 -64.8551 66.0754 4.5844 -21.5159 20.4508 12.9655 -39.7238 15.1042 5.3000 -25.4315 -8198.2376 -1232.6426 -314.4150 330.8677 -303.1854 198.1587 66.3653 -88.3864 56.0793 -1726.8620 -1730.1356 -261.6865 88.8333 -39.3920 32.1325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.61559999999986 AuxInfo=1/0/N:17,12,13,15,18,7,8,10,14,16,5,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:29ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s5;s5;s1s6;s6;s2s3s5;s7;s8;s9;s10;s4s6;s12s13;s14s15;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240582 0.000000 5.186372 2.349171 0.000000 4.462300 2.802737 1.377411 0.000000 7.464847 2.432322 2.450612 3.741496 0.000000 2.832116 5.081796 3.663757 2.412840 6.107066 0.000000 8.771839 2.881964 3.699146 4.886436 1.419020 7.281902 0.000000 7.309128 3.694903 2.926150 4.277941 1.421018 6.442972 2.450180 0.000000 1.837331 6.459982 4.830422 3.714975 7.273717 1.420211 8.503665 7.435469 0.000000 4.140060 5.002916 4.236182 2.858919 6.542065 1.428344 7.570959 7.116370 2.428201 0.000000 6.588261 1.259009 1.413111 2.423167 1.506627 4.835483 2.496650 2.580432 6.107604 5.112421 0.000000 9.770043 4.280074 4.874331 6.150371 2.454699 8.520981 1.409613 2.827074 9.678345 8.905290 3.806004 0.000000 8.485740 4.865413 4.320071 5.681837 2.456754 7.819654 2.825962 1.412224 8.758549 8.525029 3.863007 2.448198 0.000000 2.776141 7.519805 6.111016 4.893197 8.561301 2.480578 9.751881 8.791497 1.406608 2.828708 7.315514 10.972522 10.132306 0.000000 4.638465 6.293551 5.641107 4.264009 7.937620 2.469317 8.937537 8.515419 2.801788 1.405337 6.493284 10.286205 9.924489 2.449981 0.000000 3.146756 4.113015 2.302123 1.317983 4.747896 1.467581 5.982383 5.005179 2.528382 2.518514 3.604032 7.159406 6.369115 3.828503 3.811173 0.000000 9.644538 5.103420 5.126315 6.486339 2.838069 8.759001 2.447995 2.449286 9.793923 9.330051 4.343039 1.415457 1.413996 11.146343 10.732815 7.327036 0.000000 4.100925 7.445106 6.448246 5.109748 8.850887 2.858794 9.942959 9.269667 2.429197 2.446749 7.477954 11.245475 10.658118 1.412678 1.417326 4.326354 11.571698 0.000000 9.100370 2.547850 3.984251 4.967250 2.163684 7.337018 1.094905 3.432396 8.632734 7.435415 2.650474 2.189277 3.920483 9.798827 8.747284 6.161281 3.449214 9.847252 0.000000 6.470625 4.032148 2.674259 3.906745 2.196443 5.840338 3.451799 1.097141 6.717600 6.646258 2.835865 3.923002 2.165674 8.084239 8.018780 4.414608 3.434158 8.658850 4.345719 0.000000 4.991990 4.119022 3.809871 2.493793 5.915157 2.160763 6.832146 6.652862 3.410878 1.094639 4.428927 8.204048 8.057711 3.923061 2.186823 2.696639 8.746398 3.449037 6.599325 6.317861 0.000000 10.772728 4.940668 5.826009 7.048757 3.445425 9.431370 2.173517 3.922337 10.622810 9.731189 4.669914 1.095273 3.441198 11.891044 11.090087 8.106093 2.180472 12.101908 2.525128 5.018109 8.973171 0.000000 8.630011 5.822322 4.990300 6.312561 3.447815 8.283835 3.921224 2.175600 9.097666 9.106621 4.751886 3.441507 1.095405 10.485419 10.488622 6.837133 2.179339 11.118872 5.015609 2.485656 8.734098 4.347357 0.000000 2.874417 8.540063 7.001075 5.852300 9.445113 3.463062 10.668716 9.575111 2.171430 3.922217 8.262574 11.847301 10.876882 1.093591 3.447716 4.699058 11.944101 2.186444 10.766017 8.811329 5.016446 12.787580 11.153987 0.000000 5.733257 6.558685 6.275580 4.913516 8.437076 3.457226 9.330744 9.136539 3.896636 2.168687 6.949781 10.713031 10.546793 3.441918 1.094849 4.685854 11.267015 2.181713 9.028778 8.719559 2.522039 11.452990 11.175181 4.354950 0.000000 2.634927 4.744818 2.567668 2.131673 4.839890 2.204181 6.144816 4.810848 2.738017 3.492843 3.978189 7.178602 6.080168 4.142222 4.671211 1.105984 7.153030 4.933518 6.489548 4.092593 3.791085 8.175378 6.404075 4.822320 5.627780 0.000000 10.569228 6.174712 6.197704 7.564125 3.933610 9.810272 3.440844 3.441430 10.808554 10.413344 5.438418 2.182127 2.179341 12.173995 11.817128 8.367224 1.095543 12.635516 4.358233 4.334862 9.840319 2.513782 2.510271 12.945718 12.360372 8.134813 0.000000 4.948056 8.434293 7.530352 6.182440 9.920227 3.953752 10.990095 10.357570 3.421089 3.441143 8.528647 12.306488 11.748343 2.172152 2.187731 5.421316 12.655301 1.094969 10.856495 9.744796 4.360967 13.147324 12.207713 2.514379 2.521792 6.009911 13.722026 0.000000 4.911375 3.248526 1.031204 2.098081 2.573862 3.986664 3.907286 2.569765 4.933857 4.832775 2.113291 4.871824 3.886052 6.299838 6.213255 2.521139 4.865335 6.843528 4.413214 2.111345 4.589156 5.888474 4.400819 7.081330 6.958532 2.317067 5.878426 7.938249 0.000000 0.9324377 0.1339311 0.1181313 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7433 LenP2D= 23909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.66D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1183.46946774031 -1183.34604481932 0.123422920990 -1183.69367889685 -0.347634077528 -1183.72655007447 -0.032871177623 -1183.79285288358 -0.066302809113 -1183.79739721930 -0.004544335715 -1183.79820185445 -0.000804635154 -1183.79827993701 -0.000078082557 -1183.79831516584 -0.000035228834 -1183.79841383862 -0.000098672772 -1183.79841319940 0.000000639220 -1183.79841413281 -0.000000933409 -1183.79841413799 -0.000000005184 -1183.79841419084 -0.000000052846 -1183.79841419287 -0.000000002037 -1183.79841419296 -0.000000000090 -1183.79841419296 0.000000000001 -1183.79841419297 -0.000000000011 -1183.79841419 18 1.179816638015e+03 -5.228490156468e+03 1.639870148534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81621523e-01 -9.93137249e-01 8.73960031e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009019367 -0.046326512 0.005927015 0.013656965 0.064968004 -0.031480768 -0.005166133 0.005931130 -0.004750646 0.000349337 0.003754225 -0.000826781 0.009503674 0.005528569 -0.001220542 -0.012154670 -0.003426694 0.002838288 -0.000668160 0.007778665 0.004492709 0.005029672 -0.005990058 -0.003978985 0.009234422 0.026080694 -0.001312101 -0.004676521 0.011090246 -0.002528796 -0.005945469 -0.066352050 0.034104941 -0.006037767 0.005441323 0.007158716 -0.004006015 -0.008679307 -0.005483167 0.007023673 -0.003247320 -0.000066391 -0.000763923 0.011427111 -0.001963085 0.010798988 0.002944501 -0.001173513 -0.010579224 -0.004980957 0.001193767 0.010904743 0.001859089 -0.001309281 0.001370077 0.002407906 0.000978348 0.002504624 -0.001398527 -0.002455937 -0.001671058 -0.001976678 0.000578664 -0.002512018 0.001567054 0.002703934 -0.001413296 -0.003200060 -0.002198928 0.001432028 -0.002511194 0.000035241 0.000804617 0.003418922 -0.000257656 -0.005627941 -0.003410390 -0.000554476 -0.003534165 -0.001445242 0.000508243 0.003860396 0.000581432 -0.000367136 -0.002697489 -0.001833882 0.001408323 0.066352050 0.013442427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1183.81740382296 -1183.81742801447 -0.000024191510 -1183.81742798009 0.000000034380 -1183.81742806901 -0.000000088914 -1183.81742810853 -0.000000039521 -1183.81742811190 -0.000000003375 -1183.81742811198 -0.000000000075 -1183.81742811200 -0.000000000021 -1183.81742811203 -0.000000000035 -1183.81742811 9 1.178945275213e+03 -5.194922943746e+03 1.623562252072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97464 1.01026 1.08666 0.93277 1.80251 1.78276 1.80227 0.22730 0.22895 0.22789 0.92016 0.66779 0.91132 0.95548 0.59435 0.97754 1.13254 0.85915 0.97830 0.85522 1.32434 1.03811 1.00708 0.44659 0.21402 0.36515 1.15922 0.83104 0.83416 0.73673 0.91727 0.98930 1.17704 0.11928 0.18669 0.46589 1.15989 0.83012 0.90152 0.77437 0.83960 1.16957 0.85700 -0.06499 0.21071 0.25911 1.17436 0.81395 0.75449 0.46255 0.89867 0.89635 0.80987 -0.06435 -0.15513 0.14842 1.17435 0.81393 0.75759 0.40456 0.90124 0.91283 0.79710 -0.16073 -0.32657 0.20499 1.17441 0.81403 0.75616 0.56521 0.90824 0.92711 0.76854 0.03526 0.18665 0.21310 1.17439 0.81405 0.75132 0.55744 0.92700 0.88886 0.79485 0.14436 0.08593 0.21914 1.17451 0.81384 0.74381 0.72751 0.95161 0.74125 0.83258 0.08316 -0.04377 0.26077 1.17439 0.81401 0.75629 0.56605 0.95031 0.91383 0.74154 0.10370 0.11462 0.21652 1.17452 0.81403 0.79151 0.22978 0.88933 0.85721 0.74506 0.10476 0.04638 0.17304 1.17442 0.81415 0.75697 0.52388 0.92803 0.89703 0.77950 0.08335 0.04102 0.21845 1.17442 0.81415 0.75621 0.52115 0.90600 0.91253 0.78582 -0.01990 0.16497 0.21642 1.17438 0.81410 0.75509 0.51166 0.91247 0.93262 0.77281 0.04402 0.07871 0.22991 1.17440 0.81415 0.75504 0.52512 0.91321 0.94075 0.75516 -0.03068 0.13761 0.24328 1.17433 0.81412 0.76358 0.51450 0.89717 0.92039 0.79174 0.04030 0.21747 0.23717 1.17444 0.81416 0.75926 0.52504 0.93361 0.89228 0.76948 0.13270 0.03198 0.19114 1.17443 0.81417 0.75868 0.52262 0.94364 0.90457 0.74973 0.13481 -0.02269 0.23903 0.50995 0.21614 0.51663 0.25969 0.50898 0.19912 0.51500 0.24976 0.51533 0.25221 0.51132 0.23127 0.51452 0.24856 0.50964 0.26043 0.51510 0.24976 0.51446 0.24801 0.49316 0.21352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.070488 -0.220497 -0.416623 0.063111 0.260831 0.520709 -0.348704 -0.357337 -0.285273 -0.351282 0.174377 -0.216792 -0.231769 -0.225775 -0.228054 -0.370771 -0.224093 -0.218982 0.273905 0.223681 0.291893 0.235246 0.232458 0.257406 0.236914 0.229925 0.235137 0.237528 0.293319 0.00000 -2.49229577e-01 -1.17199314e+00 4.51878913e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6335 -2.9789 0.1149 3.0477 -78.9647 -112.1994 -115.6175 13.1539 -2.5524 2.7128 23.2958 -9.9389 -13.3570 13.1539 -2.5524 2.7128 -82.0966 57.1559 -8.3923 -29.0929 38.4481 6.8362 -32.0782 22.0919 -6.8164 -17.3847 -8160.3009 -1412.7585 -182.1504 354.4470 -103.3767 295.8711 6.8493 26.7217 -4.5068 -1783.0310 -1832.1731 -269.2399 60.1994 7.0542 43.1868 0 -1183.8174281 5.936E-9 3.595E-5 17.3198922,-7.3893132,-9.930579,9.7796336,-1.8976397,2.0169326 C01 [X(C14H11Cl1N2O1)] -0.2492296 -1.1719931 0.0451879 @ -0.000007712 0.000002503 -0.000008053 -0.000002289 0.000149097 0.000008804 -0.000076437 0.000069199 0.000020445 -0.000004052 0.000037884 -0.000015381 -0.000028201 0.000022532 0.000011690 -0.000029364 -0.000022530 0.000010579 0.000027434 -0.000010030 -0.000016971 -0.000011670 0.000022151 -0.000007653 0.000006052 0.000019004 -0.000008006 0.000025566 0.000010593 0.000003769 0.000081579 -0.000243059 -0.000000021 -0.000006622 -0.000015679 -0.000000417 0.000004963 0.000007340 -0.000010043 -0.000000732 -0.000010266 -0.000002179 -0.000008763 -0.000009348 0.000007946 0.000043962 -0.000031909 -0.000001599 -0.000002169 0.000009735 0.000006758 -0.000006426 0.000004369 0.000002444 0.000002147 -0.000006978 0.000007224 -0.000020186 -0.000012379 -0.000007568 -0.000002721 -0.000000032 0.000005205 -0.000000827 -0.000003693 0.000003277 0.000005894 0.000006617 -0.000004400 0.000000338 0.000003097 -0.000005107 0.000002178 -0.000004963 0.000007345 -0.000006268 -0.000002906 -0.000006635 -0.000001048 0.000010683 -0.000003640 -0.000001488 -0.000005256 0.000004067 0.000016864 0.000004221 -0.000001882 247.61559999999986 AuxInfo=1/0/N:17,12,13,15,18,7,8,10,14,16,5,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:29ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s5;s5;s1s6;s6;s2s3s5;s7;s8;s9;s10;s4s6;s12s13;s14s15;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000287893 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61559999999986 0 1 AuxInfo=1/0/N:17,12,13,15,18,7,8,10,14,16,5,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:29ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s5;s5;s1s6;s6;s2s3s5;s7;s8;s9;s10;s4s6;s12s13;s14s15;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30435.inp" -scrdir="/scratch/" chk=000287893-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 000287893 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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| 0.000226 0.000040 0.032399 0.010211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.5980444468 210 488 210 67 67 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 29 29 29 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 0 0 247.61559999999986 AuxInfo=1/0/N:17,12,13,15,18,7,8,10,14,16,5,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:29ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s5;s5;s1s6;s6;s2s3s5;s7;s8;s9;s10;s4s6;s12s13;s14s15;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240582 0.000000 5.186372 2.349171 0.000000 4.462300 2.802736 1.377411 0.000000 7.464847 2.432322 2.450611 3.741495 0.000000 2.832115 5.081796 3.663757 2.412841 6.107066 0.000000 8.771839 2.881964 3.699146 4.886435 1.419020 7.281902 0.000000 7.309128 3.694903 2.926150 4.277941 1.421018 6.442972 2.450180 0.000000 1.837331 6.459982 4.830422 3.714976 7.273716 1.420210 8.503665 7.435469 0.000000 4.140060 5.002916 4.236182 2.858920 6.542065 1.428344 7.570959 7.116370 2.428200 0.000000 6.588261 1.259009 1.413110 2.423166 1.506627 4.835482 2.496650 2.580432 6.107604 5.112421 0.000000 9.770043 4.280073 4.874330 6.150370 2.454698 8.520981 1.409612 2.827074 9.678345 8.905290 3.806004 0.000000 8.485741 4.865414 4.320071 5.681837 2.456754 7.819654 2.825961 1.412224 8.758550 8.525029 3.863008 2.448198 0.000000 2.776140 7.519805 6.111016 4.893197 8.561300 2.480577 9.751881 8.791496 1.406608 2.828707 7.315513 10.972521 10.132306 0.000000 4.638465 6.293551 5.641107 4.264009 7.937620 2.469317 8.937538 8.515419 2.801787 1.405337 6.493283 10.286205 9.924489 2.449980 0.000000 3.146757 4.113015 2.302123 1.317983 4.747895 1.467582 5.982383 5.005179 2.528382 2.518514 3.604032 7.159405 6.369115 3.828503 3.811173 0.000000 9.644538 5.103420 5.126314 6.486339 2.838069 8.759001 2.447995 2.449286 9.793923 9.330051 4.343040 1.415458 1.413995 11.146342 10.732815 7.327035 0.000000 4.100924 7.445106 6.448246 5.109748 8.850886 2.858794 9.942959 9.269667 2.429197 2.446749 7.477953 11.245474 10.658118 1.412677 1.417326 4.326354 11.571698 0.000000 9.100371 2.547851 3.984251 4.967250 2.163685 7.337019 1.094905 3.432396 8.632734 7.435415 2.650475 2.189276 3.920482 9.798828 8.747284 6.161281 3.449214 9.847253 0.000000 6.470626 4.032148 2.674259 3.906745 2.196442 5.840338 3.451799 1.097141 6.717600 6.646258 2.835865 3.923002 2.165674 8.084239 8.018780 4.414608 3.434157 8.658850 4.345719 0.000000 4.991989 4.119021 3.809871 2.493794 5.915156 2.160763 6.832146 6.652861 3.410877 1.094639 4.428926 8.204047 8.057711 3.923060 2.186823 2.696639 8.746398 3.449037 6.599325 6.317861 0.000000 10.772728 4.940668 5.826009 7.048756 3.445425 9.431370 2.173517 3.922337 10.622810 9.731189 4.669914 1.095273 3.441198 11.891044 11.090087 8.106093 2.180473 12.101908 2.525127 5.018109 8.973171 0.000000 8.630011 5.822322 4.990299 6.312560 3.447815 8.283834 3.921224 2.175600 9.097666 9.106621 4.751886 3.441507 1.095405 10.485419 10.488622 6.837133 2.179339 11.118872 5.015608 2.485656 8.734098 4.347357 0.000000 2.874416 8.540062 7.001075 5.852300 9.445113 3.463061 10.668716 9.575110 2.171430 3.922216 8.262574 11.847300 10.876882 1.093591 3.447715 4.699058 11.944100 2.186443 10.766017 8.811329 5.016445 12.787579 11.153987 0.000000 5.733256 6.558685 6.275580 4.913517 8.437076 3.457226 9.330745 9.136539 3.896635 2.168687 6.949781 10.713031 10.546794 3.441918 1.094850 4.685854 11.267015 2.181713 9.028779 8.719559 2.522040 11.452990 11.175181 4.354950 0.000000 2.634927 4.744818 2.567669 2.131673 4.839890 2.204181 6.144817 4.810848 2.738017 3.492843 3.978189 7.178602 6.080169 4.142222 4.671211 1.105984 7.153030 4.933518 6.489549 4.092594 3.791085 8.175379 6.404074 4.822320 5.627781 0.000000 10.569228 6.174712 6.197704 7.564125 3.933610 9.810272 3.440844 3.441430 10.808554 10.413344 5.438418 2.182127 2.179340 12.173995 11.817128 8.367224 1.095543 12.635515 4.358232 4.334862 9.840318 2.513782 2.510271 12.945718 12.360372 8.134813 0.000000 4.948055 8.434293 7.530352 6.182440 9.920227 3.953751 10.990095 10.357570 3.421089 3.441143 8.528647 12.306488 11.748343 2.172152 2.187731 5.421317 12.655301 1.094969 10.856496 9.744796 4.360967 13.147323 12.207713 2.514379 2.521792 6.009911 13.722025 0.000000 4.911376 3.248526 1.031204 2.098081 2.573861 3.986665 3.907286 2.569765 4.933857 4.832775 2.113291 4.871824 3.886052 6.299838 6.213255 2.521139 4.865335 6.843528 4.413215 2.111345 4.589156 5.888474 4.400819 7.081330 6.958533 2.317067 5.878426 7.938249 0.000000 C14H11ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.61559999999986 AuxInfo=1/0/N:17,12,13,15,18,7,8,10,14,16,5,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:29ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s5;s5;s1s6;s6;s2s3s5;s7;s8;s9;s10;s4s6;s12s13;s14s15;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9324379 0.1339311 0.1181313 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= 9045 NPrTT= 46163 LenC2= 7433 LenP2D= 23909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.66D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1183.50079378990 -1183.18293236115 0.317861428757 -1183.68483905126 -0.501906690109 -1183.75037819932 -0.065539148060 -1183.80385035777 -0.053472158456 -1183.81511907029 -0.011268712520 -1183.81714804361 -0.002028973320 -1183.81732850452 -0.000180460902 -1183.81738262417 -0.000054119653 -1183.81740641144 -0.000023787266 -1183.81740548219 0.000000929243 -1183.81740680447 -0.000001322274 -1183.81740676533 0.000000039139 -1183.81740683305 -0.000000067719 -1183.81740683659 -0.000000003547 -1183.81740683680 -0.000000000207 -1183.81740683682 -0.000000000022 -1183.81740683683 -0.000000000005 -1183.81740684 18 1.178945396383e+03 -5.194923269201e+03 1.623562421534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138790. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 9.97D+02 2.49D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 2.35D+02 4.10D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.19D+00 1.13D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 7.27D-04 2.64D-03. 77 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 1.28D-07 2.66D-05. 18 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 1.25D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 1.70D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.190 -10.391 190.001 7.570 6.324 74.243 612.006 8.900 426.779 17.369 18.320 116.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1558.800S 2018-04-15T01:17:06.000+02:00 -100.71291 -18.74538 -14.07456 -14.05437 -10.01453 -9.97795 -9.95478 -9.94234 -9.93513 -9.93055 -9.92791 -9.92590 -9.92554 -9.92523 -9.92223 -9.92048 -9.92016 -9.91951 -9.19193 -7.01749 -7.00399 -7.00382 -0.97459 -0.92962 -0.82289 -0.80025 -0.78471 -0.76607 -0.71289 -0.69460 -0.69190 -0.67770 -0.61927 -0.58330 -0.56618 -0.55662 -0.55483 -0.53546 -0.50291 -0.48274 -0.46868 -0.44447 -0.42634 -0.41985 -0.41459 -0.40752 -0.39837 -0.39227 -0.39058 -0.38995 -0.36724 -0.36366 -0.34608 -0.33397 -0.32843 -0.32394 -0.32113 -0.31581 -0.29756 -0.28142 -0.26436 -0.24790 -0.24297 -0.24147 -0.23265 -0.21227 -0.20643 -0.10275 -0.07316 -0.05545 -0.05186 -0.02721 -0.01426 0.00427 0.03896 0.08139 0.09181 0.09409 0.09563 0.11125 0.11835 0.12706 0.12841 0.13300 0.13695 0.14749 0.15334 0.16195 0.17066 0.19244 0.19643 0.20085 0.20372 0.22272 0.23889 0.24629 0.25156 0.25430 0.25847 0.26154 0.27709 0.28112 0.28337 0.29434 0.29647 0.32179 0.32375 0.32447 0.33270 0.34810 0.34996 0.35151 0.35805 0.36159 0.36846 0.37108 0.37861 0.37911 0.38241 0.38659 0.38905 0.39421 0.40185 0.40422 0.41319 0.41494 0.42311 0.42589 0.43611 0.44948 0.45748 0.46689 0.47193 0.49494 0.50194 0.52113 0.52869 0.54937 0.55392 0.57964 0.58768 0.60370 0.60796 0.61229 0.61372 0.62760 0.64287 0.65093 0.67034 0.67755 0.68988 0.69733 0.71270 0.72789 0.75733 0.78047 0.79723 0.82363 0.85035 0.86144 0.88521 0.90333 0.91428 0.91889 0.93739 0.95467 0.97269 0.98700 0.99680 1.01069 1.02907 1.06712 1.07052 1.10522 1.12224 1.12727 1.15584 1.17065 1.20526 1.22812 1.24426 1.28293 1.29833 1.34439 1.45598 1.46991 1.52460 1.68147 5.86920 5.90374 5.92163 8.81493 22.25477 22.26444 22.48138 22.50587 22.53762 22.55453 22.56719 22.58167 22.63944 22.64942 22.66045 22.67270 22.75679 22.76087 31.41612 31.52745 41.54819 217.71766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.070494 -0.220481 -0.416632 0.063106 0.260947 0.520730 -0.348735 -0.357366 -0.285289 -0.351234 0.174295 -0.216786 -0.231786 -0.225776 -0.228074 -0.370794 -0.224086 -0.218973 0.273912 0.223681 0.291894 0.235239 0.232461 0.257398 0.236919 0.229943 0.235131 0.237525 0.293323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N C C C C C C C C C C C C C C -0.070494 -0.220481 -0.123309 0.063106 0.260947 0.520730 -0.074823 -0.133685 -0.285289 -0.059340 0.174295 0.018453 0.000675 0.031622 0.008845 -0.140851 0.011045 0.018552 0.00000 -1.93363828e-01 1.18213206e+00 -5.48195355e-02 3.57190493e+02 -1.03908874e+01 1.90001358e+02 7.56960201e+00 6.32374232e+00 7.42426001e+01 -6.8516 -3.7751 -0.0028 -0.0015 -0.0014 4.9529 23.3064 32.3381 39.3965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2533 32.2492 39.3664 65.8888 114.9823 120.5534 160.7658 166.8171 187.3184 228.7640 259.7920 321.5598 328.1369 353.7154 395.3788 403.4498 426.7321 456.0098 483.5193 512.0865 532.3152 613.3231 621.1647 638.7478 670.8345 683.8382 687.6119 703.3803 726.2610 766.7887 791.1197 823.5126 856.0673 879.1760 899.5269 935.4969 942.3638 963.9468 984.6726 989.3224 1002.8151 1006.1878 1010.5079 1018.0365 1036.9594 1038.6150 1086.2482 1117.3931 1135.4595 1171.4354 1174.9653 1190.8328 1226.3821 1237.2246 1286.1206 1315.7751 1329.9219 1380.0556 1384.7922 1425.7415 1433.8127 1458.6275 1478.2308 1506.9643 1556.0789 1579.4672 1583.2685 1605.0858 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