Gaussian 09 GINC-KIMIK2032 CBGUSER 000295186 EM64L-G09RevD.01 16-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 283.06859999999983 0 1 AuxInfo=1/0/N:10,19,18,12,17,13,16,8,7,9,15,6,11,14,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s7;s7;s5;s8;s9s12;s3s4s5;s2s11;s11;s15;s16;s17s18;s4;s8;s10;s10;s10;s12;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31065.inp" -scrdir="/scratch/" chk=000295186.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 000295186 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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 R31 R32 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 9 15 14 6 14 20 11 14 27 7 8 9 10 12 21 13 22 23 24 15 16 13 25 26 17 18 28 19 29 19 30 31 1.7296 1.7269 1.2159 1.4316 1.418 1.0274 1.4264 1.4234 1.0234 1.4219 1.4054 1.401 1.4926 1.3952 1.0974 1.3949 1.1032 1.1031 1.097 1.4139 1.4083 1.3966 1.0909 1.0888 1.3955 1.3941 1.0977 1.396 1.0914 1.3997 1.0913 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 14 11 11 14 4 4 7 6 6 9 6 6 12 1 1 7 7 7 7 22 22 23 5 5 15 8 8 13 9 9 12 3 3 4 2 2 11 11 11 18 15 15 19 16 16 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 20 20 14 27 27 7 8 8 9 10 10 12 21 21 7 13 13 22 23 24 23 24 24 15 16 16 13 25 25 12 26 26 4 5 5 11 17 17 18 28 28 19 29 29 19 30 30 18 31 31 125.1446 115.0037 119.8517 124.4706 116.4487 119.0808 117.7407 121.8939 120.3654 117.0912 123.7558 119.1529 120.2671 120.3197 119.4132 118.6403 118.0963 123.2635 110.8329 110.8347 114.2916 106.6431 106.9227 106.9249 119.0062 122.7741 118.2197 120.647 119.5121 119.841 118.3659 120.6934 120.9408 124.0124 123.6515 112.3361 120.7437 117.8407 121.4156 120.1777 120.1409 119.6814 119.5694 119.9072 120.5233 120.9248 119.2712 119.804 119.6928 120.046 120.2613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 14 14 20 20 6 6 20 20 14 14 27 27 11 11 27 27 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 21 21 1 1 7 7 5 5 16 16 5 5 15 15 8 8 25 25 2 2 11 11 11 11 28 28 15 15 29 29 16 16 30 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 14 14 14 14 11 11 11 11 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 9 10 9 10 12 21 12 21 1 13 1 13 22 23 24 22 23 24 13 25 13 25 12 26 12 26 2 17 2 17 18 28 18 28 9 26 9 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 179.9786 -0.023 0.0015 179.9999 0.0437 -179.9579 -179.9803 0.0181 179.9829 -0.0209 0.0046 -179.9993 0.0194 -179.979 179.9972 -0.0011 -179.9964 0.0061 0.0052 -179.9923 179.996 -0.0039 -0.0056 179.9945 179.9995 -0.0007 -0.0028 179.997 120.8862 -120.9045 -0.007 -59.1112 59.0981 179.9955 0.0013 -179.9993 -179.9988 0.0006 179.9963 -0.0047 -0.0035 179.9955 -0.0063 179.9942 179.9974 -0.0021 -179.9947 0.0052 0.0015 -179.9986 0.0031 -179.9958 -179.9962 0.0048 -179.9985 0.0013 0.0011 -179.9991 0.0002 -179.9998 -179.9997 0.0003 0.0006 -179.999 -179.9992 0.0011 -0.0013 179.9984 179.9987 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 8846 LenP2D= 27923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.80D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00863 0.01271 0.01342 0.01363 0.01365 0.01382 0.01448 0.01454 0.01486 0.01732 0.01761 0.01909 0.01965 0.02027 0.02071 0.02081 0.02095 0.02105 0.02112 0.02115 0.02129 0.02139 0.02139 0.02142 0.02145 0.02148 0.06833 0.07369 0.13842 0.15273 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16016 0.16036 0.16162 0.17364 0.21934 0.22017 0.22406 0.22668 0.23031 0.23825 0.24211 0.24819 0.24998 0.25000 0.25049 0.26509 0.27738 0.32272 0.32934 0.33336 0.33362 0.33850 0.33883 0.34165 0.34630 0.34665 0.34712 0.34933 0.35025 0.37794 0.38543 0.40816 0.41467 0.41553 0.41608 0.42217 0.43176 0.43421 0.43762 0.43931 0.44455 0.45274 0.45836 0.45890 0.46141 0.46361 0.49932 0.58344 0.65157 0.89102 RFO step: Lambda=-3.26962660D-06. 1 2 3 0.00221324 0.00000425 0.00000000 0.00000121 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.47042 3.48667 2.39056 2.69058 2.65573 1.92837 2.67069 2.66032 1.93774 2.71513 2.68739 2.67282 2.87338 2.65874 2.06039 2.65456 2.08755 2.08759 2.08544 2.68955 2.69023 2.66662 2.06883 2.06476 2.64891 2.66369 2.06208 2.67202 2.06659 2.67001 2.06936 2.06776 2.23829 2.00501 2.03988 2.22298 1.98565 2.07456 2.05826 2.11979 2.10514 2.02886 2.16910 2.08523 2.09645 2.07325 2.11349 2.06817 2.04345 2.17156 1.93020 1.92968 2.00178 1.86225 1.86673 1.86651 2.07077 2.16817 2.04425 2.11136 2.08485 2.08698 2.05301 2.10548 2.12470 2.17806 2.16083 1.94429 2.07034 2.06518 2.14766 2.09937 2.06271 2.12110 2.07498 2.09355 2.11465 2.11693 2.07378 2.09247 2.08318 2.08931 2.11069 3.13676 -0.00474 -0.00338 3.13831 0.00032 -3.13934 3.14044 0.00078 -3.13990 0.00116 0.00018 3.14125 -0.00259 3.13709 3.14057 -0.00293 3.14089 -0.00198 -0.00080 3.13952 -3.14101 0.00081 0.00068 -3.14068 -3.14128 0.00033 0.00152 -3.14006 2.11383 -2.11064 0.00126 -1.02907 1.02965 3.14154 -0.00004 3.14124 3.14131 -0.00060 -3.14130 0.00019 0.00028 -3.14142 0.00053 3.14110 -3.14057 0.00000 -3.14105 0.00025 0.00003 3.14132 -0.00043 3.14127 3.14148 -0.00001 3.14064 -0.00079 0.00006 -3.14137 -0.00012 -3.14157 -3.14140 0.00033 -0.00015 3.14151 3.14128 -0.00025 0.00018 -3.14148 -3.14155 -0.00002 -0.00011 -0.00001 -0.00060 -0.00032 0.00017 -0.00008 -0.00006 0.00049 -0.00013 -0.00007 -0.00015 0.00029 -0.00005 0.00013 0.00005 0.00029 0.00006 0.00006 0.00011 0.00003 0.00009 0.00021 0.00003 0.00004 0.00024 0.00016 -0.00007 0.00013 0.00002 0.00021 0.00003 0.00006 -0.00042 0.00011 0.00031 0.00020 -0.00019 -0.00001 0.00001 -0.00024 0.00024 -0.00005 -0.00020 0.00025 -0.00003 0.00002 0.00001 0.00010 0.00005 -0.00014 0.00006 0.00006 -0.00006 -0.00005 0.00000 -0.00001 -0.00023 0.00018 0.00005 -0.00006 0.00001 0.00005 0.00006 0.00000 -0.00005 -0.00034 0.00023 0.00011 0.00002 -0.00002 0.00000 -0.00003 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00005 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00005 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00013 0.00027 -0.00043 0.00006 -0.00006 -0.00008 0.00015 -0.00005 -0.00024 0.00004 0.00018 0.00034 0.00024 0.00000 0.00029 0.00009 0.00009 0.00023 0.00016 -0.00011 -0.00004 0.00004 0.00016 0.00018 0.00021 -0.00005 -0.00003 0.00016 0.00023 0.00005 0.00006 -0.00009 0.00019 -0.00010 0.00078 -0.00031 -0.00047 -0.00009 -0.00005 0.00014 0.00027 -0.00016 -0.00011 -0.00021 0.00006 0.00014 0.00014 0.00033 -0.00047 -0.00008 -0.00007 0.00001 0.00011 0.00002 0.00003 -0.00054 0.00018 0.00036 0.00001 0.00004 -0.00005 0.00025 -0.00022 -0.00003 -0.00030 0.00016 0.00014 -0.00002 0.00052 -0.00050 -0.00004 -0.00012 0.00016 0.00035 -0.00033 -0.00002 -0.00011 -0.00004 0.00015 -0.00007 -0.00009 0.00016 0.00021 0.00027 0.00014 0.00020 0.00025 -0.00019 0.00031 -0.00012 -0.00003 -0.00008 0.00003 -0.00002 -0.00011 0.00032 -0.00017 0.00026 0.00006 0.00002 -0.00001 -0.00005 -0.00005 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00004 0.00004 -0.00006 -0.00003 -0.00004 -0.00010 -0.00007 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00104 -0.00049 -0.00107 0.00005 0.00052 -0.00010 -0.00003 0.00087 -0.00022 0.00008 -0.00033 0.00047 -0.00057 -0.00002 0.00007 0.00026 0.00006 0.00007 0.00000 0.00002 0.00021 0.00044 0.00001 -0.00008 0.00033 0.00003 -0.00009 0.00026 -0.00013 0.00013 0.00002 0.00007 -0.00099 -0.00033 0.00132 -0.00056 -0.00018 0.00074 -0.00025 -0.00020 0.00045 -0.00033 -0.00074 0.00108 0.00003 0.00024 -0.00027 0.00028 -0.00020 -0.00008 0.00051 0.00052 -0.00046 -0.00041 -0.00010 -0.00012 0.00011 0.00001 -0.00012 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0.00051 0.00024 -0.00014 0.00023 0.00003 0.00036 0.00007 0.00013 -0.00108 -0.00014 0.00123 0.00022 -0.00049 0.00027 -0.00034 -0.00025 0.00059 -0.00006 -0.00091 0.00097 -0.00017 0.00030 -0.00013 0.00042 0.00013 -0.00055 0.00043 0.00045 -0.00044 -0.00030 -0.00008 -0.00009 -0.00043 0.00018 0.00024 -0.00018 -0.00006 0.00023 0.00037 -0.00003 -0.00034 -0.00065 0.00049 0.00016 0.00041 -0.00019 -0.00022 -0.00011 0.00053 -0.00042 0.00011 0.00000 -0.00011 0.00010 -0.00002 -0.00008 -0.00012 0.00026 -0.00015 -0.00027 -0.00012 -0.00055 -0.00041 0.00191 -0.00268 0.00220 -0.00239 0.00004 -0.00011 0.00052 0.00037 -0.00203 0.00251 -0.00253 0.00201 0.00012 0.00013 -0.00002 -0.00002 -0.00012 0.00007 0.00003 0.00022 0.00001 0.00000 0.00000 -0.00001 0.00015 0.00033 0.00024 0.00015 0.00033 0.00024 0.00000 0.00003 -0.00020 -0.00017 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00010 0.00012 0.00004 0.00006 0.00009 -0.00008 -0.00006 -0.00002 0.00001 -0.00005 -0.00002 -0.00006 -0.00005 0.00002 0.00003 0.00007 0.00003 0.00004 0.00000 -0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00006 0.00004 -0.00001 3.46957 3.48605 2.38976 2.69020 2.65630 1.92821 2.67058 2.66135 1.93747 2.71497 2.68710 2.67347 2.87315 2.65896 2.06047 2.65511 2.08769 2.08774 2.08567 2.68973 2.69033 2.66702 2.06889 2.06484 2.64942 2.66393 2.06193 2.67225 2.06662 2.67037 2.06943 2.06789 2.23721 2.00487 2.04111 2.22319 1.98516 2.07483 2.05792 2.11954 2.10573 2.02880 2.16819 2.08620 2.09627 2.07355 2.11336 2.06859 2.04359 2.17101 1.93064 1.93014 2.00134 1.86195 1.86665 1.86642 2.07034 2.16835 2.04449 2.11118 2.08479 2.08721 2.05338 2.10545 2.12436 2.17741 2.16132 1.94445 2.07075 2.06499 2.14744 2.09927 2.06324 2.12068 2.07509 2.09355 2.11454 2.11702 2.07376 2.09240 2.08307 2.08957 2.11055 3.13649 -0.00486 -0.00394 3.13790 0.00223 3.14116 -3.14055 -0.00161 -3.13987 0.00105 0.00070 -3.14156 -0.00462 3.13960 3.13804 -0.00092 3.14101 -0.00185 -0.00083 3.13950 -3.14114 0.00088 0.00071 -3.14046 -3.14127 0.00032 0.00152 -3.14007 2.11398 -2.11031 0.00149 -1.02892 1.02998 -3.14140 -0.00004 3.14126 3.14111 -0.00077 -3.14128 0.00017 0.00031 -3.14142 0.00051 3.14101 -3.14045 0.00004 -3.14098 0.00034 -0.00006 3.14126 -0.00045 3.14128 3.14143 -0.00002 3.14058 -0.00084 0.00008 -3.14134 -0.00005 -3.14154 -3.14136 0.00033 -0.00019 3.14152 3.14123 -0.00025 0.00018 -3.14153 -3.14152 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000600 0.000119 0.009295 0.002213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.856904e-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 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 9 15 14 6 14 20 11 14 27 7 8 9 10 12 21 13 22 23 24 15 16 13 25 26 17 18 28 19 29 19 30 31 1.8365 1.8451 1.265 1.4238 1.4054 1.0204 1.4133 1.4078 1.0254 1.4368 1.4221 1.4144 1.5205 1.4069 1.0903 1.4047 1.1047 1.1047 1.1036 1.4232 1.4236 1.4111 1.0948 1.0926 1.4017 1.4096 1.0912 1.414 1.0936 1.4129 1.0951 1.0942 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 14 11 11 14 4 4 7 6 6 9 6 6 12 1 1 7 7 7 7 22 22 23 5 5 15 8 8 13 9 9 12 3 3 4 2 2 11 11 11 18 15 15 19 16 16 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 20 20 14 27 27 7 8 8 9 10 10 12 21 21 7 13 13 22 23 24 23 24 24 15 16 16 13 25 25 12 26 26 4 5 5 11 17 17 18 28 28 19 29 29 19 30 30 18 31 31 128.2446 114.8788 116.8766 127.3672 113.7694 118.8633 117.9298 121.4547 120.6155 116.245 124.2801 119.4748 120.1176 118.7884 121.094 118.4973 117.0813 124.4214 110.5926 110.5627 114.6936 106.6991 106.9557 106.9434 118.6463 124.227 117.1266 120.9717 119.4532 119.5751 117.6287 120.6349 121.7364 124.7936 123.8065 111.3998 118.6219 118.3261 123.052 120.2851 118.1847 121.5302 118.8878 119.9517 121.1605 121.291 118.8191 119.89 119.3575 119.7087 120.9338 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 20 20 6 6 20 20 14 14 27 27 11 11 27 27 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 21 21 1 1 7 7 5 5 16 16 5 5 15 15 8 8 25 25 2 2 11 11 11 11 28 28 15 15 29 29 16 16 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 14 14 14 14 11 11 11 11 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 9 10 9 10 12 21 12 21 1 13 1 13 22 23 24 22 23 24 13 25 13 25 12 26 12 26 2 17 2 17 18 28 18 28 9 26 9 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 179.723 -0.2714 -0.1938 179.8118 0.0183 180.1291 -180.0663 0.0445 -179.9032 0.0666 0.0106 -180.0196 -0.1484 179.7421 179.9417 -0.1678 179.9596 -0.1132 -0.0459 179.8813 -179.9668 0.0466 0.039 -179.9476 -179.982 0.0187 0.0871 -179.9122 121.1134 -120.9306 0.0719 -58.9616 58.9944 -180.0031 -0.0023 179.9795 179.984 -0.0342 -179.9832 0.0108 0.0161 -179.9899 0.0302 179.9719 -179.9417 0.0 -179.9687 0.0143 0.0015 179.9844 -0.0246 179.9815 179.9936 -0.0003 179.9454 -0.0452 0.0036 -179.987 -0.0067 -179.9987 -179.9891 0.0189 -0.0085 179.995 179.9819 -0.0145 0.0102 -179.9934 -179.9978 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,12,17,13,16,8,7,9,15,6,11,14,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s7;s7;s5;s8;s9s12;s3s4s5;s2s11;s11;s15;s16;s17s18;s4;s8;s10;s10;s10;s12;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.621069 0.000000 6.913018 5.276819 0.000000 5.138990 4.977866 2.327656 0.000000 7.467214 2.997723 2.328651 2.360298 0.000000 4.003841 6.407202 2.926760 1.431605 3.732528 0.000000 2.697660 7.123564 4.332354 2.442631 4.784431 1.421930 0.000000 4.500123 7.299929 2.785312 2.480026 4.392294 1.405363 2.453016 0.000000 1.729628 8.512482 5.249731 3.708753 6.068636 2.408147 1.401006 2.770607 0.000000 2.964925 6.736579 5.176181 2.917810 4.950934 2.570707 1.492640 3.846036 2.495639 0.000000 8.858302 2.734534 2.909145 3.722779 1.426435 5.021988 6.164606 5.461475 7.405767 6.377240 0.000000 3.980259 8.662330 4.114123 3.750553 5.781297 2.428599 2.827463 1.395175 2.397354 4.318810 6.852628 0.000000 2.685152 9.217334 5.198231 4.246768 6.514583 2.815436 2.460188 2.425549 1.394940 3.804142 7.730361 1.396552 0.000000 6.471934 4.406473 1.215886 1.418005 1.423418 2.529302 3.783293 2.990578 4.934766 4.328914 2.521745 4.385005 5.209097 0.000000 9.839252 1.726931 4.312075 4.794221 2.447379 6.179799 7.185633 6.771186 8.500124 7.157129 1.413874 8.166357 8.956884 3.784299 0.000000 9.456072 4.025353 2.776270 4.391611 2.488567 5.472752 6.775134 5.557595 7.875267 7.249474 1.408310 6.888326 7.956594 2.994443 2.421867 0.000000 11.189903 2.679705 5.275360 6.097702 3.737898 7.445416 8.518140 7.906900 9.804610 8.544144 2.450203 9.295115 10.177551 4.968643 1.395535 2.807653 0.000000 10.849946 4.504430 4.107429 5.778647 3.752803 6.863652 8.169064 6.890908 9.263327 8.615358 2.429149 8.190927 9.305289 4.387419 2.777959 1.394112 2.417331 0.000000 11.650554 3.983916 5.192825 6.512743 4.247099 7.741000 8.952945 7.959182 10.146641 9.196067 2.821398 9.306535 10.334033 5.212052 2.412256 2.430671 1.395974 1.399657 0.000000 5.109932 4.574746 3.227333 1.027401 2.506738 2.085287 2.548844 3.363977 3.940978 2.445898 3.932401 4.513307 4.759471 2.125233 4.753699 4.866764 6.127978 6.207991 6.750260 0.000000 5.597393 7.079545 2.050422 2.728952 4.085935 2.176342 3.449575 1.097402 3.867955 4.742621 4.927375 2.157460 3.414068 2.674621 6.307724 4.784729 7.322270 6.054434 7.214449 3.738534 0.000000 2.854253 7.267936 5.899515 3.683615 5.639418 3.296673 2.148517 4.479291 2.802972 1.103151 7.049780 4.806421 4.133487 5.063063 7.776401 7.943958 9.160838 9.297439 9.847819 3.188569 5.404493 0.000000 2.854034 7.267491 5.899668 3.683743 5.639159 3.296791 2.148537 4.479446 2.802909 1.103147 7.049577 4.806516 4.133476 5.063070 7.776098 7.943877 9.160556 9.297348 9.847633 3.188641 5.404702 1.769452 0.000000 4.061896 5.685928 4.832241 2.506141 4.161688 2.740112 2.186026 4.138132 3.441190 1.097034 5.570284 4.903291 4.641214 3.812306 6.222304 6.574383 7.617149 7.900297 8.362688 1.717371 4.852704 1.767754 1.767776 0.000000 4.842884 9.413021 4.521311 4.630049 6.457944 3.413738 3.918352 2.153154 3.390578 5.409645 7.390218 1.090901 2.157914 5.035337 8.757214 7.227792 9.793529 8.450335 9.657685 5.474432 2.471509 5.874998 5.875114 5.978153 0.000000 2.827436 10.304363 6.201303 5.335454 7.598079 3.904221 3.440412 3.416226 2.163782 4.659393 8.797779 2.167838 1.088821 6.279162 10.037822 8.973384 11.247070 10.304770 11.368381 5.827673 4.315953 4.865782 4.865708 5.582684 2.499228 0.000000 7.314140 2.483192 3.219708 2.494850 1.023355 3.925054 4.719325 4.851458 6.086396 4.572456 2.093396 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1.19139 0.16632 0.16423 0.49785 1.15909 0.83119 0.81509 0.75806 0.94941 0.98277 1.19247 0.16224 0.16708 0.50148 1.17437 0.81395 0.76286 0.33026 0.81691 0.94177 0.81847 -0.06019 -0.12894 0.20370 1.17427 0.81392 0.74825 0.34778 0.90411 0.89985 0.81974 -0.14145 -0.05896 0.21285 1.17430 0.81406 0.75023 0.53978 0.96085 0.91181 0.77453 0.05638 0.10967 0.23684 1.17435 0.81384 0.74801 0.65664 0.84807 0.90351 0.85236 -0.04350 0.05187 0.26057 1.17415 0.81429 0.72139 0.72185 0.92434 0.88319 0.94144 0.22351 0.13405 0.24906 1.17435 0.81403 0.76485 0.25916 0.81643 0.94106 0.82747 -0.13458 -0.24719 0.18729 1.17438 0.81409 0.75411 0.53551 0.92140 0.94508 0.75649 -0.05285 0.13702 0.24316 1.17433 0.81408 0.75077 0.50272 0.95055 0.90021 0.78936 0.17066 -0.02229 0.23278 1.17442 0.81432 0.79041 0.12148 0.85257 0.86708 0.79549 0.11682 0.04021 0.14039 1.17429 0.81390 0.73894 0.69986 0.95936 0.77447 0.88382 0.15647 -0.05188 0.27360 1.17432 0.81407 0.75265 0.53863 0.96036 0.91208 0.76852 0.04432 0.09550 0.23306 1.17436 0.81407 0.75433 0.49835 0.91196 0.94141 0.77655 0.03699 0.07839 0.22749 1.17438 0.81409 0.75464 0.52906 0.92113 0.94578 0.75534 -0.03189 0.13708 0.24280 1.17436 0.81416 0.75437 0.51288 0.94506 0.91128 0.77178 0.13867 -0.02370 0.24342 0.49464 0.23155 0.50217 0.18814 0.50554 0.23086 0.50554 0.23087 0.52287 0.28330 0.51719 0.24786 0.51468 0.22974 0.49131 0.21427 0.50110 0.18574 0.51375 0.23400 0.51728 0.24890 0.51808 0.24520 -1.1947 1.7261 -0.1084 2.1020 -121.4973 -115.3791 -129.9988 0.6423 0.1394 -0.7749 0.7945 6.9127 -7.7071 0.6423 0.1394 -0.7749 -173.5580 -96.9346 12.3166 -0.0456 -77.3240 4.1219 -8.3637 -23.7021 5.2334 -1.3409 -10457.2730 -1654.4074 -153.0465 -133.7762 -66.6537 12.3782 36.9647 -96.9070 44.4487 -1978.3160 -1960.9601 -327.6882 0.4141 -28.4357 1.5330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,12,17,13,16,8,7,9,15,6,11,14,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s7;s7;s5;s8;s9s12;s3s4s5;s2s11;s11;s15;s16;s17s18;s4;s8;s10;s10;s10;s12;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.370539 0.000000 7.117494 5.345221 0.000000 5.252145 4.837115 2.367324 0.000000 7.521015 3.008617 2.358788 2.323921 0.000000 4.121469 6.240150 3.009605 1.423792 3.706991 0.000000 2.802093 6.850957 4.425692 2.451098 4.740602 1.436784 0.000000 4.623011 7.237827 2.884966 2.482486 4.413630 1.422107 2.483524 0.000000 1.836466 8.261756 5.351104 3.719080 6.042246 2.421190 1.414394 2.786844 0.000000 3.052595 6.359785 5.277819 2.960096 4.894444 2.614831 1.520529 3.905989 2.535530 0.000000 8.922798 2.818822 2.970248 3.692146 1.413267 5.023705 6.132725 5.538260 7.403957 6.300035 0.000000 4.087442 8.583043 4.228093 3.762378 5.810005 2.451495 2.859863 1.406947 2.408943 4.378771 6.944612 0.000000 2.773942 9.059838 5.322846 4.270448 6.529811 2.846781 2.493995 2.452376 1.404731 3.860618 7.793395 1.411116 0.000000 6.594623 4.379256 1.265029 1.405350 1.407781 2.545470 3.799103 3.037797 4.962347 4.350097 2.528676 4.443049 5.267203 0.000000 9.815098 1.845068 4.378528 4.735511 2.439576 6.138952 7.087178 6.820353 8.433133 6.988236 1.423249 8.224594 8.968739 3.782766 0.000000 9.663510 4.131782 2.893839 4.441874 2.507451 5.587974 6.867232 5.757595 8.008690 7.288510 1.423609 7.119659 8.163066 3.068975 2.428988 0.000000 11.201414 2.797054 5.385992 6.069519 3.747392 7.450391 8.456564 8.021467 9.783971 8.389742 2.483282 9.427883 10.253770 5.002993 1.401741 2.838360 0.000000 11.068840 4.628869 4.250133 5.836152 3.777945 6.997533 8.270346 7.131804 9.418209 8.640901 2.457126 8.474635 9.553053 4.474818 2.783839 1.409563 2.440187 0.000000 11.780812 4.117686 5.333050 6.538103 4.272919 7.825649 8.986072 8.158289 10.230864 9.138453 2.861420 9.540354 10.519149 5.284547 2.424708 2.460075 1.413972 1.412907 0.000000 5.217342 4.316710 3.240270 1.020450 2.413786 2.071468 2.549344 3.363005 3.951418 2.480773 3.821460 4.522106 4.781093 2.076763 4.599687 4.834251 5.991255 6.168416 6.668672 0.000000 5.713304 7.082359 2.131221 2.702586 4.111501 2.169004 3.461441 1.090313 3.877059 4.780132 5.029055 2.180079 3.444488 2.708964 6.396052 5.011684 7.487274 6.334501 7.460928 3.706607 0.000000 2.920014 6.872275 6.003142 3.726602 5.586094 3.337193 2.171152 4.535024 2.838755 1.104682 6.971593 4.860783 4.182760 5.086580 7.600385 7.982425 8.994267 9.319741 9.781534 3.228608 5.440466 0.000000 2.921659 6.871116 5.998199 3.725772 5.583489 3.335865 2.170791 4.532943 2.838519 1.104704 6.966736 4.858850 4.181681 5.083541 7.596058 7.975456 8.988473 9.311679 9.774028 3.230462 5.437955 1.772573 0.000000 4.156105 5.286396 4.931843 2.570920 4.102844 2.796911 2.220787 4.211055 3.487075 1.103566 5.472025 4.975312 4.708341 3.836919 6.027578 6.579576 7.426955 7.880740 8.261383 1.779303 4.901063 1.774607 1.774484 0.000000 4.945281 9.389803 4.637777 4.645233 6.508104 3.440452 3.954633 2.166289 3.405948 5.473450 7.520464 1.094779 2.171350 5.105138 8.863860 7.503277 9.988864 8.796151 9.959156 5.485854 2.508425 5.933245 5.931110 6.054893 0.000000 2.882589 10.143601 6.335190 5.362779 7.619645 3.939239 3.473052 3.450254 2.175155 4.710284 8.872841 2.192510 1.092623 6.344629 10.058982 9.200832 11.338271 10.580873 11.577906 5.851909 4.360298 4.908711 4.907918 5.644651 2.526295 0.000000 7.308537 2.398640 3.254797 2.450167 1.025408 3.866848 4.628734 4.841602 6.012300 4.461680 2.053530 6.184816 6.706113 2.104038 2.528027 3.373135 3.928802 4.510445 4.744493 2.094950 4.746888 5.106701 5.106533 3.526092 6.998353 7.796052 0.000000 9.223381 4.982890 2.161701 4.161069 2.741728 5.102147 6.472548 5.032104 7.488335 7.110279 2.164444 6.336373 7.478902 2.760554 3.415219 1.091203 3.929486 2.187763 3.454695 4.764158 4.173629 7.820905 7.813594 6.543402 6.614082 8.477179 3.742358 0.000000 11.904618 2.903150 6.416265 6.894367 4.605533 8.302647 9.214049 8.970314 10.576772 9.000063 3.464346 10.376535 11.134605 5.933945 2.165992 3.931769 1.093594 3.440852 2.189864 6.692771 8.493321 9.562698 9.557392 7.982531 10.983039 12.224951 4.597982 5.022801 0.000000 11.700764 5.723916 4.669650 6.542551 4.663895 7.585848 8.926178 7.530158 9.986302 9.432234 3.441160 8.807339 9.980598 5.143443 3.878871 2.161976 3.433998 1.095056 2.176584 6.990563 6.630161 10.121116 10.112063 8.740995 9.000023 10.966666 5.480996 2.508244 4.351505 0.000000 12.874182 4.971930 6.346571 7.629564 5.366928 8.907341 10.078492 9.198752 11.316650 10.227111 3.955631 10.569796 11.579171 6.363313 3.417212 3.453026 2.174893 2.187021 1.094212 7.760112 8.462793 10.862973 10.854831 9.339317 10.946597 12.630963 5.816406 4.363763 2.522162 2.521113 0.000000 0.7490341 0.1173618 0.1015290 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 8826 LenP2D= 27755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1644.00124324025 -1643.88516231581 0.116080924440 -1644.29710960531 -0.411947289492 -1644.31116527551 -0.014055670203 -1644.41692846569 -0.105763190185 -1644.43348443748 -0.016555971788 -1644.43535719337 -0.001872755890 -1644.43551105368 -0.000153860312 -1644.43552562669 -0.000014573006 -1644.43560807835 -0.000082451656 -1644.43560736512 0.000000713228 -1644.43560855745 -0.000001192333 -1644.43560863575 -0.000000078302 -1644.43560869418 -0.000000058424 -1644.43560869573 -0.000000001552 -1644.43560869593 -0.000000000201 -1644.43560869595 -0.000000000017 -1644.43560870 17 1.639143032921e+03 -6.913197291432e+03 2.109416242109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70034410e-01 6.79090880e-01 -4.26381129e-02 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.037664233 0.027280044 -0.000760578 0.012312979 0.047708326 -0.002233786 -0.001910233 -0.063982095 0.003246588 -0.001288812 -0.001626682 0.000033678 0.002927785 -0.006439019 0.000391319 -0.012337646 0.008974995 -0.000692448 -0.004540941 -0.003551992 0.000077667 -0.011752683 -0.016325742 0.000636213 -0.021040826 -0.019281279 0.000621202 0.000024881 0.012388664 -0.000646013 0.016959491 0.007562029 -0.000091885 0.002071920 -0.006568394 0.000387334 0.007910704 -0.006465330 0.000471562 0.001632177 0.071033821 -0.003590654 -0.007725850 -0.033101979 0.001584428 0.008387883 -0.014962140 0.000895437 -0.006102501 0.004595276 -0.000330476 -0.004684688 -0.007946522 0.000315044 -0.010380893 -0.005807627 0.000114478 -0.003387671 -0.007312653 0.000361412 0.003749370 0.005575757 -0.000246351 0.000375007 0.001554386 0.000775406 0.000431249 0.001441336 -0.000911017 -0.002786662 0.002948637 -0.000154081 0.000336602 -0.002515686 0.000130263 0.003406781 -0.000182704 0.000061465 -0.001734005 -0.000154092 -0.000018629 -0.003144414 0.006278449 -0.000390737 -0.000840626 0.002031903 -0.000116132 -0.000123025 -0.002533171 0.000128669 -0.004409589 -0.000616514 -0.000049380 0.071033821 0.013885090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1644.45257795618 -1644.45266094040 -0.000082984221 -1644.45265193594 0.000009004454 -1644.45266351620 -0.000011580261 -1644.45274340042 -0.000079884219 -1644.45274331996 0.000000080462 -1644.45274350962 -0.000000189656 -1644.45274374558 -0.000000235962 -1644.45274377967 -0.000000034088 -1644.45274377993 -0.000000000268 -1644.45274378008 -0.000000000144 -1644.45274378005 0.000000000026 -1644.45274378 12 1.638263651854e+03 -6.877331705673e+03 2.091914079071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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0.04876 -0.00282 -0.03863 0.00137 -0.04734 0.00902 -0.03267 0.02399 0.00568 -0.01611 -0.01889 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97461 1.01026 1.08705 0.92984 1.79061 1.79472 1.80225 0.22826 0.22787 0.22798 0.76886 0.82145 0.91004 0.73293 0.80854 0.98474 0.74383 1.22402 0.97473 1.01006 1.08555 0.93734 1.80093 1.78376 1.80280 0.22739 0.22888 0.22789 0.90008 0.68022 0.91781 0.93243 0.61764 0.98679 1.13249 0.85921 0.97013 0.86250 1.30882 1.01485 1.06699 0.44120 0.21877 0.40784 1.15908 0.83119 0.81684 0.74965 0.95990 0.98362 1.18965 0.15560 0.15933 0.49074 1.15907 0.83119 0.81672 0.74784 0.95630 0.99019 1.18951 0.15128 0.16309 0.49204 1.17439 0.81399 0.76211 0.34590 0.80806 0.94087 0.81668 -0.06313 -0.13283 0.20654 1.17432 0.81397 0.74695 0.39152 0.89316 0.89146 0.81392 -0.14548 -0.05905 0.21839 1.17433 0.81408 0.75137 0.54808 0.95386 0.90869 0.77064 0.06244 0.12131 0.23728 1.17450 0.81384 0.74607 0.69094 0.82464 0.86471 0.84155 -0.04692 0.03130 0.25756 1.17418 0.81431 0.72113 0.72993 0.92027 0.86974 0.94253 0.22107 0.13844 0.24892 1.17436 0.81407 0.76552 0.27029 0.81858 0.93829 0.82302 -0.12079 -0.26523 0.19014 1.17440 0.81411 0.75454 0.54292 0.91402 0.93995 0.75410 -0.04788 0.12981 0.24557 1.17436 0.81411 0.75175 0.51889 0.94926 0.89171 0.78504 0.16682 -0.02172 0.23578 1.17445 0.81436 0.78982 0.12961 0.84519 0.86015 0.79198 0.14092 0.03363 0.14862 1.17445 0.81389 0.73758 0.73838 0.94109 0.72353 0.87681 0.12102 -0.04063 0.27186 1.17435 0.81408 0.75375 0.54470 0.94840 0.90884 0.76800 0.04763 0.11484 0.23493 1.17438 0.81410 0.75545 0.51463 0.90595 0.93928 0.77201 0.03140 0.08511 0.22974 1.17441 0.81412 0.75550 0.53395 0.91318 0.94209 0.75042 -0.02676 0.12160 0.24361 1.17440 0.81419 0.75421 0.52710 0.94140 0.89825 0.77040 0.14032 -0.02331 0.24761 0.49908 0.22395 0.50467 0.18357 0.50469 0.23011 0.50468 0.23009 0.51908 0.28780 0.51470 0.25106 0.51159 0.23008 0.48982 0.21462 0.50383 0.18232 0.51133 0.23323 0.51477 0.25245 0.51450 0.24904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.067865 -0.082148 -0.282800 -0.495593 -0.497238 0.327417 0.260855 -0.342079 -0.198188 -0.780518 0.591740 -0.221555 -0.266014 0.271270 -0.357964 -0.309528 -0.222046 -0.222120 -0.244565 0.276966 0.311763 0.265195 0.265236 0.193117 0.234233 0.258336 0.295563 0.313843 0.255440 0.232776 0.236469 0.00000 -7.10946148e-01 5.48225435e-01 -3.95440230e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8070 1.3934 -0.1005 2.2841 -120.1758 -118.0963 -130.6782 -0.6867 0.3190 -0.6572 2.8076 4.8872 -7.6948 -0.6867 0.3190 -0.6572 -217.5415 -101.2276 12.0399 -4.0110 -92.1154 3.8634 -12.6531 -25.0564 5.1759 -1.6568 -10421.9752 -1762.1242 -154.1735 -260.0313 -52.1733 -38.4750 38.8311 -92.2458 45.5430 -2000.9136 -1980.5306 -344.3322 -0.1888 -26.2150 -16.0999 0 -1644.4527438 7.507E-9 1.743E-4 2.0873957,3.6334949,-5.7208905,-0.5105775,0.2371632,-0.4886248 C01 [X(C14H12Cl2N2O1)] -0.7109461 0.5482254 -0.039544 @ -0.000073003 -0.000079371 0.000006458 -0.000012423 -0.000005859 0.000005984 0.000261308 0.000593700 0.000056293 0.000307871 0.000240226 0.000043802 -0.000368242 0.000371151 0.000020329 -0.000035928 -0.000059849 0.000015547 -0.000235083 0.000165627 -0.000015417 -0.000309760 0.000189188 -0.000003048 0.000363197 0.000251607 -0.000007601 -0.000041066 -0.000203448 0.000018459 0.000033950 -0.000014023 0.000020942 0.000030801 -0.000216720 0.000002785 0.000048540 -0.000064165 -0.000000184 0.000071722 -0.001038616 -0.000171861 0.000304879 0.000150057 0.000001615 0.000212894 -0.000061909 0.000000353 -0.000147421 0.000054855 -0.000004619 0.000020469 -0.000120880 0.000003589 -0.000188940 0.000050628 -0.000005525 0.000114365 -0.000070502 0.000016173 -0.000036045 -0.000042153 -0.000014539 0.000026639 0.000065908 0.000030331 0.000021794 0.000070930 -0.000027638 -0.000111777 0.000004994 0.000005954 -0.000015695 -0.000031407 -0.000006612 0.000031940 -0.000033353 -0.000002656 -0.000107774 -0.000114792 0.000021868 -0.000091944 0.000006113 -0.000008090 -0.000016690 0.000013377 0.000003936 -0.000008934 -0.000033501 -0.000005013 -0.000049644 -0.000037810 -0.000001614 283.06859999999983 AuxInfo=1/0/N:10,19,18,12,17,13,16,8,7,9,15,6,11,14,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s7;s7;s5;s8;s9s12;s3s4s5;s2s11;s11;s15;s16;s17s18;s4;s8;s10;s10;s10;s12;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000295186 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.06859999999983 0 1 AuxInfo=1/0/N:10,19,18,12,17,13,16,8,7,9,15,6,11,14,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s7;s7;s5;s8;s9s12;s3s4s5;s2s11;s11;s15;s16;s17s18;s4;s8;s10;s10;s10;s12;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31574.inp" -scrdir="/scratch/" chk=000295186-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 000295186 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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| 0.001027 0.000173 0.024296 0.007850 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.392081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.7012642081 230 528 230 76 76 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 31 31 31 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 0 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,12,17,13,16,8,7,9,15,6,11,14,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s7;s7;s5;s8;s9s12;s3s4s5;s2s11;s11;s15;s16;s17s18;s4;s8;s10;s10;s10;s12;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.370539 0.000000 7.117493 5.345222 0.000000 5.252145 4.837115 2.367324 0.000000 7.521015 3.008618 2.358788 2.323921 0.000000 4.121469 6.240150 3.009605 1.423792 3.706991 0.000000 2.802093 6.850957 4.425693 2.451098 4.740603 1.436784 0.000000 4.623011 7.237827 2.884965 2.482486 4.413630 1.422107 2.483525 0.000000 1.836466 8.261756 5.351104 3.719080 6.042246 2.421190 1.414394 2.786845 0.000000 3.052594 6.359786 5.277819 2.960096 4.894444 2.614831 1.520529 3.905989 2.535530 0.000000 8.922798 2.818821 2.970249 3.692146 1.413267 5.023705 6.132726 5.538261 7.403957 6.300035 0.000000 4.087442 8.583043 4.228093 3.762378 5.810006 2.451496 2.859864 1.406948 2.408943 4.378771 6.944613 0.000000 2.773942 9.059838 5.322846 4.270448 6.529811 2.846781 2.493995 2.452376 1.404731 3.860617 7.793395 1.411116 0.000000 6.594622 4.379256 1.265030 1.405350 1.407781 2.545469 3.799103 3.037797 4.962347 4.350096 2.528676 4.443050 5.267203 0.000000 9.815097 1.845068 4.378528 4.735511 2.439575 6.138951 7.087178 6.820352 8.433132 6.988235 1.423249 8.224594 8.968739 3.782766 0.000000 9.663510 4.131782 2.893839 4.441874 2.507451 5.587974 6.867232 5.757595 8.008690 7.288510 1.423609 7.119660 8.163066 3.068975 2.428988 0.000000 11.201414 2.797053 5.385993 6.069519 3.747391 7.450391 8.456564 8.021467 9.783970 8.389742 2.483282 9.427883 10.253770 5.002993 1.401741 2.838360 0.000000 11.068840 4.628868 4.250134 5.836151 3.777945 6.997533 8.270346 7.131803 9.418209 8.640901 2.457126 8.474636 9.553053 4.474818 2.783840 1.409563 2.440187 0.000000 11.780812 4.117685 5.333050 6.538102 4.272919 7.825649 8.986071 8.158289 10.230864 9.138453 2.861419 9.540354 10.519149 5.284546 2.424708 2.460074 1.413973 1.412907 0.000000 5.217341 4.316710 3.240270 1.020450 2.413786 2.071468 2.549344 3.363005 3.951418 2.480772 3.821460 4.522107 4.781093 2.076763 4.599687 4.834251 5.991255 6.168416 6.668672 0.000000 5.713304 7.082359 2.131220 2.702586 4.111501 2.169004 3.461441 1.090312 3.877059 4.780131 5.029055 2.180079 3.444488 2.708963 6.396052 5.011684 7.487274 6.334501 7.460927 3.706606 0.000000 2.920013 6.872275 6.003142 3.726602 5.586094 3.337193 2.171151 4.535024 2.838754 1.104682 6.971593 4.860782 4.182759 5.086580 7.600384 7.982425 8.994267 9.319741 9.781534 3.228608 5.440466 0.000000 2.921659 6.871116 5.998198 3.725772 5.583489 3.335865 2.170791 4.532943 2.838518 1.104704 6.966735 4.858850 4.181680 5.083540 7.596058 7.975456 8.988472 9.311679 9.774027 3.230462 5.437954 1.772573 0.000000 4.156105 5.286396 4.931843 2.570920 4.102844 2.796911 2.220787 4.211056 3.487075 1.103567 5.472025 4.975312 4.708341 3.836918 6.027577 6.579576 7.426954 7.880739 8.261382 1.779303 4.901063 1.774608 1.774484 0.000000 4.945281 9.389804 4.637777 4.645234 6.508104 3.440452 3.954633 2.166288 3.405948 5.473450 7.520465 1.094778 2.171350 5.105138 8.863860 7.503278 9.988864 8.796151 9.959155 5.485854 2.508425 5.933245 5.931110 6.054893 0.000000 2.882589 10.143601 6.335190 5.362779 7.619645 3.939239 3.473052 3.450254 2.175155 4.710283 8.872842 2.192510 1.092623 6.344629 10.058981 9.200832 11.338271 10.580873 11.577905 5.851908 4.360298 4.908710 4.907918 5.644650 2.526294 0.000000 7.308536 2.398640 3.254797 2.450167 1.025409 3.866848 4.628734 4.841602 6.012300 4.461680 2.053530 6.184816 6.706113 2.104038 2.528027 3.373135 3.928802 4.510445 4.744492 2.094950 4.746887 5.106701 5.106533 3.526091 6.998353 7.796052 0.000000 9.223381 4.982890 2.161702 4.161069 2.741728 5.102146 6.472548 5.032104 7.488335 7.110279 2.164445 6.336373 7.478902 2.760554 3.415219 1.091204 3.929487 2.187763 3.454695 4.764158 4.173629 7.820905 7.813594 6.543402 6.614083 8.477179 3.742359 0.000000 11.904618 2.903150 6.416266 6.894367 4.605533 8.302647 9.214049 8.970314 10.576772 9.000063 3.464345 10.376535 11.134605 5.933945 2.165992 3.931769 1.093594 3.440851 2.189864 6.692771 8.493321 9.562699 9.557392 7.982531 10.983039 12.224951 4.597982 5.022801 0.000000 11.700764 5.723916 4.669650 6.542551 4.663895 7.585848 8.926179 7.530158 9.986302 9.432234 3.441160 8.807339 9.980598 5.143444 3.878872 2.161976 3.433999 1.095056 2.176584 6.990564 6.630161 10.121116 10.112063 8.740995 9.000024 10.966666 5.480996 2.508244 4.351505 0.000000 12.874182 4.971929 6.346571 7.629563 5.366927 8.907341 10.078492 9.198752 11.316650 10.227111 3.955631 10.569796 11.579170 6.363313 3.417212 3.453025 2.174893 2.187021 1.094212 7.760112 8.462793 10.862972 10.854831 9.339317 10.946598 12.630963 5.816406 4.363763 2.522162 2.521113 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,12,17,13,16,8,7,9,15,6,11,14,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s1s7;s7;s5;s8;s9s12;s3s4s5;s2s11;s11;s15;s16;s17s18;s4;s8;s10;s10;s10;s12;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7490342 0.1173618 0.1015290 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= 10731 NPrTT= 53734 LenC2= 8826 LenP2D= 27755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1644.04399014382 -1643.37717681213 0.666813331691 -1644.05352861342 -0.676351801294 -1644.40629119295 -0.352762579530 -1644.42724587010 -0.020954677153 -1644.45065870906 -0.023412838956 -1644.45251968129 -0.001860972226 -1644.45264992053 -0.000130239248 -1644.45267325363 -0.000023333092 -1644.45267450389 -0.000001250263 -1644.45275229124 -0.000077787347 -1644.45275229424 -0.000000002999 -1644.45275238846 -0.000000094224 -1644.45275262079 -0.000000232332 -1644.45275264055 -0.000000019754 -1644.45275264265 -0.000000002108 -1644.45275264283 -0.000000000173 -1644.45275264280 0.000000000026 -1644.45275264 18 1.638263613640e+03 -6.877331690452e+03 2.091914059962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035430. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 6.58D+02 1.89D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.21D+02 3.09D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 6.29D-01 1.08D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 5.50D-04 2.22D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.56D-07 3.56D-05. 17 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.08D-11 2.49D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 1.98D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.37D-15 Solved reduced A of dimension 472 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.815 -11.337 208.559 0.133 -0.043 75.036 526.236 -26.359 443.776 0.254 -0.186 111.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2062.300S 2018-04-16T17:14:14.000+02:00 -100.72519 -100.70475 -18.75263 -14.05891 -14.05777 -10.05400 -9.97984 -9.97857 -9.97168 -9.96869 -9.94002 -9.92937 -9.91970 -9.91906 -9.91770 -9.91617 -9.91583 -9.91515 -9.90608 -9.20413 -9.18382 -7.02943 -7.01658 -7.01590 -7.00937 -6.99602 -6.99558 -0.98408 -0.89398 -0.87625 -0.81559 -0.80798 -0.77209 -0.75854 -0.72015 -0.69976 -0.68163 -0.66970 -0.64010 -0.61492 -0.57997 -0.56182 -0.55405 -0.53464 -0.51519 -0.50524 -0.47966 -0.45081 -0.44024 -0.42898 -0.42050 -0.42032 -0.40578 -0.39655 -0.39442 -0.39385 -0.38400 -0.37417 -0.37013 -0.36852 -0.34321 -0.34110 -0.33250 -0.32710 -0.32179 -0.31378 -0.30249 -0.29456 -0.28711 -0.27123 -0.27079 -0.23534 -0.23080 -0.22285 -0.21654 -0.19829 -0.06405 -0.05243 -0.04663 -0.03926 -0.03617 -0.02063 0.00484 0.01114 0.07985 0.08842 0.09207 0.09891 0.10993 0.11852 0.11865 0.12583 0.12903 0.13626 0.14057 0.14895 0.16025 0.16734 0.17260 0.18139 0.19678 0.20365 0.21094 0.22714 0.22867 0.23565 0.24084 0.24695 0.26009 0.26849 0.27161 0.27430 0.28503 0.28521 0.29237 0.29671 0.31603 0.32547 0.32958 0.33211 0.34071 0.34875 0.35226 0.35369 0.36097 0.36319 0.36689 0.36830 0.37614 0.38204 0.38555 0.39766 0.39976 0.40650 0.41159 0.41446 0.41842 0.41930 0.42265 0.43453 0.44610 0.48153 0.48598 0.49587 0.51595 0.51614 0.52334 0.53590 0.54629 0.54735 0.57551 0.58908 0.60137 0.60580 0.60846 0.61125 0.63376 0.66116 0.67335 0.67574 0.68578 0.69434 0.70193 0.71084 0.72084 0.73877 0.77381 0.79549 0.80330 0.81953 0.83440 0.87306 0.89164 0.90336 0.91526 0.91931 0.92573 0.94883 0.96966 0.98383 1.00740 1.01826 1.02423 1.03551 1.05504 1.06868 1.08744 1.11428 1.13003 1.13729 1.17804 1.18332 1.19220 1.23337 1.24600 1.27713 1.30116 1.36482 1.37931 1.43321 1.48181 1.50814 1.73211 5.85644 5.87660 5.89286 5.91209 5.91319 5.93499 8.81707 8.83445 22.25000 22.30034 22.39534 22.52484 22.54422 22.56266 22.57517 22.60666 22.63091 22.64522 22.65630 22.69322 22.75858 22.77896 31.45728 31.51528 41.54366 217.71981 217.73909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.067861 -0.082141 -0.282797 -0.495597 -0.497248 0.327441 0.260824 -0.342063 -0.198216 -0.780508 0.591743 -0.221570 -0.266011 0.271257 -0.357962 -0.309517 -0.222050 -0.222138 -0.244566 0.276975 0.311771 0.265194 0.265251 0.193121 0.234243 0.258336 0.295564 0.313840 0.255434 0.232779 0.236470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N C C C C C C C C C C C C C C -0.067861 -0.082141 -0.282797 -0.218621 -0.201684 0.327441 0.260824 -0.030291 -0.198216 -0.056942 0.591743 0.012674 -0.007675 0.271257 -0.357962 0.004323 0.033384 0.010641 -0.008095 0.00000 7.03649268e-01 5.58967025e-01 1.82238817e-04 3.26815305e+02 -1.13366805e+01 2.08558990e+02 1.33327140e-01 -4.27541087e-02 7.50358380e+01 -140.6812 -0.0016 -0.0013 0.0014 3.2431 4.8067 10.4675 17.5185 31.3004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -140.6789 17.4364 31.2100 56.5128 64.1429 80.6408 122.1315 148.2690 154.5052 172.2985 205.2579 251.8347 263.6352 283.3387 285.1851 332.6162 367.7747 374.3492 423.4388 433.7878 475.1041 478.5745 502.7925 510.6918 543.9155 573.9277 575.1998 644.4721 657.5905 682.6731 702.7452 715.1689 719.2645 759.3170 767.3039 789.1654 789.3068 818.9496 871.6836 885.1374 910.7092 947.9690 986.0655 989.3648 995.4989 1001.6508 1016.6207 1031.5990 1041.9212 1074.4267 1127.0080 1141.4540 1172.0099 1184.4022 1199.3471 1215.5598 1245.1921 1293.3565 1315.1617 1357.7723 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