Gaussian 09 GINC-KIMIK2024 CBGUSER 000278049 EM64L-G09RevD.01 25-Mar-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 267.60369999999983 0 1 AuxInfo=1/0/N:18,19,14,16,11,13,8,10,7,17,9,15,12,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s7;s2s5s10;s9;s8;s6s11;s10;s1s13s15;s14;s16s18;s11;s5;s13;s14;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15745.inp" -scrdir="/scratch/" chk=000278049.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 000278049 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 13 13 14 14 15 16 16 18 18 19 17 12 6 6 9 12 21 15 8 9 11 10 14 13 12 16 15 20 17 22 18 23 17 19 24 19 25 26 1.7083 1.2127 1.2244 1.2145 1.3942 1.4411 1.0272 1.4721 1.4651 1.4294 1.3965 1.4118 1.4101 1.4155 1.4712 1.4098 1.4064 1.1032 1.3874 1.092 1.3914 1.0914 1.4124 1.3893 1.0952 1.4048 1.0922 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 3 3 4 8 8 9 7 7 10 5 5 7 8 8 12 7 7 15 2 2 5 9 9 17 8 8 18 6 6 11 10 10 19 1 1 13 14 14 19 16 16 18 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 19 19 19 12 21 21 4 15 15 9 11 11 10 14 14 7 13 13 12 16 16 15 20 20 5 10 10 17 22 22 18 23 23 11 17 17 19 24 24 13 15 15 19 25 25 18 26 26 123.5949 119.5519 116.8531 124.4716 116.1748 119.3536 119.5186 122.2935 118.1878 119.3787 121.9808 118.6404 119.8376 119.7624 120.4 121.669 120.4324 117.8986 121.7602 119.9203 118.3195 116.1928 127.806 116.001 119.8292 120.1792 119.9916 120.4811 119.9564 119.5625 117.2888 123.5945 119.1167 120.125 118.9515 120.9235 117.8116 121.4823 120.7061 120.6215 119.7991 119.5793 119.6995 120.3332 119.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 21 21 9 9 21 21 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 5 5 7 7 8 8 16 16 8 8 12 12 7 7 20 20 9 9 22 22 8 8 23 23 6 6 11 11 10 10 24 24 14 14 25 25 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 9 9 9 9 12 12 12 12 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 7 13 7 13 2 10 2 10 11 17 11 17 10 14 10 14 5 13 5 13 15 20 15 20 12 16 12 16 18 23 18 23 17 22 17 22 2 5 2 5 19 24 19 24 6 17 6 17 1 15 1 15 19 25 19 25 1 13 1 13 18 26 18 26 16 26 16 26 -0.0235 179.9748 179.9813 -0.0204 179.9273 0.0597 -0.0774 -179.945 0.1263 -179.8727 -179.8597 0.1412 0.0127 -179.9766 179.9962 0.007 -0.0147 179.987 -179.9989 0.0028 -179.9825 0.0139 0.0013 179.9977 0.0263 -179.9857 -179.984 0.0039 179.9882 -0.0084 -0.0011 -179.9978 -179.9985 -0.0017 -0.0002 179.9966 -179.9101 -0.0604 0.1017 179.9513 -0.0048 -179.9951 179.9836 -0.0067 179.993 -0.0079 -0.0034 179.9957 179.9912 -0.0066 -0.0057 179.9966 -0.0007 -179.9988 179.9959 -0.0021 0.0119 -179.9904 -179.9871 0.0105 0.0029 -179.9957 179.993 -0.0056 -0.0001 179.9985 179.998 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7699 LenP2D= 25603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.13D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00737 0.01147 0.01287 0.01467 0.01558 0.01585 0.01656 0.01706 0.01744 0.01821 0.01836 0.01980 0.02041 0.02044 0.02053 0.02069 0.02080 0.02089 0.02115 0.02117 0.02126 0.02163 0.09667 0.15491 0.15884 0.16000 0.16000 0.16000 0.16006 0.16040 0.17928 0.22001 0.22601 0.23121 0.23688 0.24308 0.24551 0.24692 0.25000 0.25000 0.25022 0.25688 0.26085 0.28763 0.31682 0.33444 0.34219 0.34562 0.34592 0.34632 0.34845 0.35189 0.35611 0.37926 0.38145 0.39968 0.40624 0.41170 0.41680 0.43236 0.43499 0.43801 0.44707 0.45645 0.45943 0.46109 0.47196 0.48713 0.60864 0.77663 0.95673 0.98493 RFO step: Lambda=-5.29631501D-06. 1 2 0.00131932 0.00000077 0.00000046 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.41237 2.39285 2.45020 2.43136 2.63269 2.66940 1.93742 2.80727 2.78490 2.70977 2.66298 2.70595 2.68973 2.67815 2.80386 2.67900 2.66683 2.06391 2.64961 2.06844 2.65608 2.06724 2.69247 2.65333 2.06881 2.68268 2.06952 2.06836 2.19486 2.08694 2.00139 2.15524 2.04406 2.08389 2.07588 2.16005 2.04726 2.08009 2.14349 2.05960 2.08493 2.09300 2.10526 2.12040 2.10848 2.05430 2.13762 2.12172 2.02385 2.09004 2.18294 2.01020 2.11128 2.09472 2.07719 2.10923 2.09998 2.07397 2.02346 2.17461 2.08511 2.09845 2.05750 2.12723 2.01867 2.18467 2.07984 2.10485 2.08633 2.09201 2.08576 2.10045 2.09698 -0.00001 3.14153 3.14156 -0.00008 3.14157 0.00000 0.00000 -3.14157 0.00279 -3.13883 -3.13813 0.00343 -0.00003 3.14157 3.14154 -0.00005 0.00002 -3.14152 -3.14154 0.00010 -3.14145 0.00009 0.00012 -3.14153 0.00002 3.14158 -3.14158 -0.00002 -3.14158 -0.00002 0.00002 3.14158 3.14146 -0.00018 -0.00018 3.14136 -3.14158 -0.00001 0.00005 -3.14157 0.00002 -3.14158 3.14158 -0.00002 3.14132 -0.00024 -0.00022 3.14140 3.14125 0.00005 -0.00030 -3.14149 -0.00001 3.14157 -3.14158 0.00000 0.00063 -3.14141 -3.14100 0.00016 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00002 -0.00033 -0.00034 0.00013 -0.00043 -0.00007 0.00017 0.00004 -0.00013 -0.00031 -0.00002 -0.00038 0.00002 0.00001 -0.00015 0.00042 0.00020 0.00047 0.00005 0.00021 0.00003 0.00011 0.00015 0.00066 0.00032 -0.00009 0.00022 0.00003 0.00006 -0.00008 0.00001 0.00007 -0.00003 0.00037 -0.00034 0.00008 -0.00033 0.00026 -0.00003 -0.00027 0.00030 0.00013 -0.00005 -0.00008 0.00005 -0.00021 0.00015 0.00014 -0.00018 0.00004 -0.00027 0.00042 -0.00015 0.00005 -0.00003 -0.00001 -0.00008 0.00001 0.00007 0.00031 0.00015 -0.00046 0.00002 -0.00002 -0.00001 -0.00001 -0.00008 0.00009 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 0.00002 0.00002 -0.00013 0.00009 0.00003 0.00082 -0.00013 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00018 0.00009 -0.00015 0.00004 0.00007 0.00006 0.00003 0.00006 0.00019 0.00008 -0.00002 0.00010 0.00002 0.00003 0.00002 0.00006 -0.00008 0.00025 -0.00003 -0.00022 0.00000 -0.00002 0.00002 -0.00005 -0.00002 0.00007 0.00009 -0.00001 -0.00009 0.00011 -0.00008 -0.00002 0.00000 -0.00009 0.00008 -0.00005 0.00022 -0.00017 0.00020 -0.00003 -0.00017 0.00000 -0.00002 0.00002 -0.00019 0.00006 0.00013 0.00005 -0.00004 -0.00001 0.00006 0.00021 -0.00027 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00016 -0.00019 -0.00020 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00131 -0.00044 -0.00014 -0.00066 0.00009 0.00047 0.00003 -0.00162 -0.00060 -0.00023 -0.00085 -0.00005 -0.00005 -0.00032 0.00082 0.00028 0.00125 0.00011 0.00032 -0.00004 0.00013 0.00030 0.00129 0.00050 -0.00022 0.00028 0.00005 0.00011 -0.00039 -0.00012 0.00051 -0.00050 0.00118 -0.00068 0.00022 -0.00096 0.00074 -0.00009 -0.00085 0.00094 0.00034 0.00003 -0.00036 0.00012 -0.00068 0.00056 0.00059 -0.00086 0.00027 -0.00102 0.00121 -0.00019 -0.00012 -0.00014 0.00025 -0.00040 0.00005 0.00035 0.00108 0.00073 -0.00181 0.00008 0.00001 -0.00008 -0.00038 -0.00058 0.00096 -0.00009 -0.00001 0.00010 0.00015 -0.00001 -0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00066 0.00060 0.00030 0.00025 -0.00002 -0.00004 0.00002 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00005 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00007 -0.00001 -0.00006 0.00005 -0.00006 0.00005 0.00001 0.00001 0.00000 0.00000 0.00013 0.00001 0.00007 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00124 -0.00046 -0.00012 -0.00065 -0.00004 0.00057 0.00005 -0.00081 -0.00073 -0.00023 -0.00084 -0.00002 -0.00002 -0.00034 0.00100 0.00037 0.00110 0.00014 0.00039 0.00003 0.00016 0.00036 0.00149 0.00057 -0.00023 0.00038 0.00007 0.00014 -0.00037 -0.00006 0.00043 -0.00025 0.00115 -0.00089 0.00022 -0.00097 0.00075 -0.00015 -0.00087 0.00102 0.00043 0.00002 -0.00045 0.00023 -0.00076 0.00053 0.00059 -0.00094 0.00035 -0.00107 0.00143 -0.00036 0.00008 -0.00017 0.00009 -0.00040 0.00003 0.00037 0.00089 0.00079 -0.00167 0.00012 -0.00003 -0.00009 -0.00032 -0.00038 0.00069 -0.00011 -0.00003 0.00014 0.00013 0.00000 -0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00003 -0.00004 0.00082 0.00076 0.00011 0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00005 -0.00005 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00007 -0.00001 -0.00005 0.00006 -0.00006 0.00005 0.00001 0.00001 0.00000 0.00000 0.00013 0.00001 0.00007 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 3.41113 2.39238 2.45008 2.43072 2.63265 2.66997 1.93748 2.80646 2.78416 2.70954 2.66214 2.70593 2.68971 2.67780 2.80486 2.67937 2.66793 2.06406 2.65000 2.06846 2.65624 2.06760 2.69396 2.65390 2.06858 2.68306 2.06959 2.06850 2.19449 2.08688 2.00182 2.15498 2.04521 2.08299 2.07610 2.15907 2.04801 2.07994 2.14262 2.06062 2.08536 2.09301 2.10481 2.12063 2.10772 2.05484 2.13821 2.12077 2.02420 2.08896 2.18438 2.00984 2.11136 2.09455 2.07728 2.10883 2.10001 2.07434 2.02435 2.17540 2.08344 2.09858 2.05747 2.12714 2.01835 2.18430 2.08054 2.10474 2.08630 2.09215 2.08588 2.10046 2.09685 -0.00001 3.14153 3.14156 -0.00009 -3.14159 -0.00004 0.00003 3.14158 0.00361 -3.13808 -3.13802 0.00348 -0.00005 3.14153 3.14156 -0.00005 0.00005 -3.14148 -3.14156 0.00009 -3.14149 0.00009 0.00012 -3.14149 0.00000 3.14159 -3.14158 0.00001 -3.14158 -0.00001 -0.00001 3.14157 3.14144 -0.00020 -0.00021 3.14133 3.14159 0.00004 0.00000 -3.14155 -0.00001 3.14159 3.14158 -0.00001 3.14129 -0.00022 -0.00029 3.14139 3.14119 0.00011 -0.00035 -3.14143 0.00000 3.14159 -3.14158 0.00001 0.00076 -3.14140 -3.14093 0.00010 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000659 0.000152 0.006344 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.453552e-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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 13 13 14 14 15 16 16 18 18 19 17 12 6 6 9 12 21 15 8 9 11 10 14 13 12 16 15 20 17 22 18 23 17 19 24 19 25 26 1.8057 1.2662 1.2966 1.2866 1.3932 1.4126 1.0252 1.4855 1.4737 1.4339 1.4092 1.4319 1.4233 1.4172 1.4837 1.4177 1.4112 1.0922 1.4021 1.0946 1.4055 1.0939 1.4248 1.4041 1.0948 1.4196 1.0951 1.0945 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 9 9 12 3 3 4 8 8 9 7 7 10 5 5 7 8 8 12 7 7 15 2 2 5 9 9 17 8 8 18 6 6 11 10 10 19 1 1 13 14 14 19 16 16 18 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 19 19 19 12 21 21 4 15 15 9 11 11 10 14 14 7 13 13 12 16 16 15 20 20 5 10 10 17 22 22 18 23 23 11 17 17 19 24 24 13 15 15 19 25 25 18 26 26 125.7563 119.5727 114.671 123.4859 117.1162 119.3979 118.9391 123.7615 117.2994 119.1804 122.8132 118.0064 119.4577 119.9198 120.6225 121.4903 120.8068 117.7029 122.4765 121.5653 115.9582 119.7503 125.0735 115.1762 120.9673 120.0185 119.0142 120.8501 120.3201 118.8297 115.9358 124.5961 119.468 120.2326 117.8862 121.8812 115.6612 125.1725 119.1663 120.5991 119.5378 119.8631 119.505 120.3469 120.1481 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0005|-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 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 12 12 21 21 9 9 21 21 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 5 5 7 7 8 8 16 16 8 8 12 12 7 7 20 20 9 9 22 22 8 8 23 23 6 6 11 11 10 10 24 24 14 14 25 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 9 9 9 9 12 12 12 12 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 7 13 7 13 2 10 2 10 11 17 11 17 10 14 10 14 5 13 5 13 15 20 15 20 12 16 12 16 18 23 18 23 17 22 17 22 2 5 2 5 19 24 19 24 6 17 6 17 1 15 1 15 19 25 19 25 1 13 1 13 18 26 18 26 16 26 16 -0.0005 179.9966 179.9984 -0.0045 -180.0013 0.0002 -0.0002 180.0012 0.16 -179.8418 -179.8017 0.1965 -0.0016 179.999 179.9968 -0.0027 0.0012 -179.9959 -179.9973 0.0056 -179.9917 0.0053 0.0066 -179.9963 0.0012 179.9992 -179.9992 -0.0012 -179.9995 -0.001 0.001 179.9996 179.9924 -0.0105 -0.0105 179.9866 180.001 -0.0006 0.0029 -179.9986 0.0012 180.0007 179.9993 -0.0012 179.9843 -0.014 -0.0129 179.9888 179.9801 0.0031 -0.017 -179.9941 -0.0007 179.9988 -179.9993 0.0002 0.036 -179.9893 -179.9658 0.0089 -0.0009 -180.0006 179.9996 -0.0001 0.0006 -179.9996 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.60369999999983 AuxInfo=1/0/N:18,19,14,16,11,13,8,10,7,17,9,15,12,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s7;s2s5s10;s9;s8;s6s11;s10;s1s13s15;s14;s16s18;s11;s5;s13;s14;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.332793 0.000000 4.350669 8.163750 0.000000 2.704179 8.564813 2.158164 0.000000 5.082771 2.256172 6.274508 6.398342 0.000000 3.127630 7.740657 1.224406 1.214543 5.677531 0.000000 4.537102 4.110089 4.057651 4.763535 2.443405 3.763088 0.000000 6.001538 3.660797 4.982229 6.059370 2.845747 4.962652 1.465119 0.000000 3.980627 3.551185 4.912175 5.024811 1.394196 4.283424 1.429445 2.500729 0.000000 6.777167 2.413037 6.347782 7.246321 2.469873 6.217676 2.483774 1.411775 2.862038 0.000000 4.018145 5.503566 2.661335 3.561706 3.701197 2.458385 1.396523 2.506613 2.424769 3.774085 0.000000 6.428053 1.212738 6.960025 7.445497 1.441095 6.575070 2.903061 2.517669 2.498791 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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 0.74383 1.22401 0.97486 1.00886 1.09876 0.91040 1.78690 1.80023 1.80150 0.22783 0.22688 0.22740 0.73067 0.89947 0.90765 0.57045 0.82026 0.93469 1.13242 0.85924 0.97000 0.84223 1.20235 1.18959 1.02339 0.31759 0.30574 0.35941 1.13259 0.85895 0.98037 0.90589 1.35002 0.94528 1.05874 0.41660 0.18434 0.36219 1.13261 0.85889 0.98384 0.90585 0.97860 1.33146 1.03999 0.19467 0.38413 0.35200 1.15919 0.83102 0.82563 0.77871 0.97383 0.98640 1.14663 0.10086 0.20318 0.46779 1.15947 0.83053 0.89909 0.55476 1.00218 0.99513 0.99308 0.12456 0.12144 0.29587 1.17423 0.81375 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0.92693 0.75185 0.12399 -0.02350 0.23422 0.50381 0.22061 0.48547 0.17720 0.51021 0.22491 0.51911 0.24577 0.50976 0.21399 0.51630 0.24285 0.51686 0.23806 3.5798 0.4865 0.0013 3.6127 -135.7629 -109.5986 -116.0800 -22.9667 -0.0070 0.0120 -15.2824 10.8819 4.4005 -22.9667 -0.0070 0.0120 203.9911 -20.8769 0.0273 32.6181 -33.7899 0.0935 12.2594 -9.0162 -0.0226 0.0019 -5978.8641 -1814.4885 -118.6409 -238.7642 -0.5995 -75.4939 0.1064 -0.1380 0.0134 -1398.6053 -978.8539 -354.9861 0.0864 0.0410 76.3052 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 0 267.60369999999983 AuxInfo=1/0/N:18,19,14,16,11,13,8,10,7,17,9,15,12,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s7;s2s5s10;s9;s8;s6s11;s10;s1s13s15;s14;s16s18;s11;s5;s13;s14;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.447389 0.000000 4.613345 8.290403 0.000000 2.889116 8.730609 2.275381 0.000000 5.146008 2.318172 6.333265 6.489706 0.000000 3.318127 7.839376 1.296589 1.286621 5.700847 0.000000 4.671332 4.189649 4.103022 4.857787 2.441718 3.783283 0.000000 6.142137 3.722000 5.024740 6.166749 2.833210 4.995446 1.473703 0.000000 4.070532 3.622640 4.977211 5.116791 1.393160 4.307920 1.433949 2.504614 0.000000 6.892048 2.442135 6.410948 7.363421 2.445422 6.263245 2.505986 1.431930 2.865720 0.000000 4.158858 5.594207 2.696198 3.631639 3.704729 2.456053 1.409188 2.542801 2.428080 3.820580 0.000000 6.491400 1.266241 7.028023 7.546282 1.412586 6.610371 2.925565 2.543913 2.497239 1.483737 4.332245 0.000000 2.723874 4.747591 4.810872 4.322668 2.432901 3.834140 2.476900 3.811459 1.417214 4.282568 2.802349 3.767948 0.000000 7.072185 4.888496 4.940242 6.537550 4.255773 5.272463 2.543830 1.423342 3.826883 2.447531 3.028253 3.824579 5.018371 0.000000 2.873129 6.388302 2.375675 2.395550 4.218987 1.485542 2.472453 3.840763 2.825857 4.977281 1.411225 5.178049 2.437854 4.439380 0.000000 8.303274 2.878738 7.459931 8.629935 3.734548 7.472364 3.813896 2.477802 4.282958 1.417666 5.017619 2.483341 5.699416 2.826608 6.272888 0.000000 1.805748 6.029392 3.706848 2.926552 3.719669 2.576903 2.869269 4.342176 2.453433 5.164858 2.449466 4.948477 1.402114 5.277673 1.424795 6.561834 0.000000 8.440429 5.110111 6.233874 7.926777 5.093363 6.654047 3.826045 2.460324 4.963979 2.817073 4.432928 4.300019 6.257470 1.405538 5.843741 2.439284 6.638119 0.000000 8.992467 4.282339 7.390570 8.880757 4.891789 7.644553 4.331175 2.858042 5.155438 2.446574 5.268426 3.782254 6.551121 2.454015 6.640456 1.404082 7.197015 1.419614 0.000000 5.001515 6.292749 2.242513 3.847567 4.619771 2.563560 2.188604 2.815356 3.438505 4.231096 1.092176 5.030309 3.892975 2.748264 2.129251 5.222026 3.412983 4.104653 5.177494 0.000000 5.164637 2.474552 7.052045 6.922027 1.025240 6.283393 3.370937 3.858132 2.098058 3.358938 4.522902 2.062892 2.627688 5.280262 4.804151 4.536283 4.024254 6.083921 5.782354 5.505226 0.000000 2.796542 4.837026 5.796980 5.008896 2.672348 4.727144 3.467588 4.684823 2.181441 4.906851 3.896918 4.084925 1.094570 5.975850 3.427686 6.294045 2.157025 7.144888 7.288126 4.987395 2.425463 0.000000 6.883020 5.862785 4.094503 5.919502 4.921798 4.633185 2.789759 2.189677 4.209499 3.448118 2.724184 4.725734 5.190328 1.093936 4.077468 3.920265 5.153374 2.157565 3.436014 2.077882 5.937845 6.231606 0.000000 8.944714 2.515799 8.474184 9.520624 4.040665 8.406026 4.664222 3.452684 4.874523 2.158727 5.953547 2.642232 6.260285 3.920832 7.135963 1.094769 7.267489 3.446443 2.189449 6.248590 4.655439 6.703309 5.014655 0.000000 9.204370 6.183588 6.499380 8.392084 6.162846 7.105597 4.707330 3.447745 5.941300 3.912213 5.087198 5.395104 7.177246 2.166237 6.484737 3.431176 7.421766 1.095143 2.182403 4.549912 7.162090 8.111727 2.472952 4.356603 0.000000 10.085633 4.944212 8.374757 9.939492 5.864167 8.691867 5.425696 3.952545 6.221215 3.440923 6.341673 4.655680 7.624939 3.443492 7.722806 2.173093 8.291146 2.184960 1.094527 6.190847 6.702554 8.331896 4.333570 2.535334 2.514631 0.000000 0.6526742 0.2111461 0.1595351 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= 204 204 204 204 205 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7669 LenP2D= 25416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1293.20640685902 -1292.53765670402 0.668750154994 -1291.07698745595 1.460669248070 -1293.40064396189 -2.323656505934 -1293.56674460914 -0.166100647255 -1293.56000786823 0.006736740911 -1293.57226676048 -0.012258892245 -1293.62425516964 -0.051988409159 -1293.62470398249 -0.000448812852 -1293.62484154995 -0.000137567462 -1293.62485128086 -0.000009730914 -1293.62498576469 -0.000134483828 -1293.62498231702 0.000003447670 -1293.62498654298 -0.000004225958 -1293.62498641257 0.000000130411 -1293.62498667468 -0.000000262112 -1293.62498671716 -0.000000042476 -1293.62498672008 -0.000000002919 -1293.62498672019 -0.000000000112 -1293.62498672016 0.000000000024 -1293.62498672021 -0.000000000049 -1293.62498672 21 1.289722288594e+03 -5.925863935315e+03 1.898823359418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40840856e+00 1.91404965e-01 5.10561067e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.041323607 0.032468284 0.000015609 0.063411812 0.045012343 0.000050670 0.023566487 -0.093774132 0.000208202 -0.094236177 0.031878692 -0.000245704 -0.001863089 -0.019375905 0.000086877 0.057921053 0.038288543 0.000025369 0.004596824 0.002885497 -0.000006856 -0.009940475 0.001630821 0.000003306 0.000442117 0.008738684 0.000019726 0.004664787 0.003932164 0.000101958 -0.004898304 -0.011395950 0.000001576 -0.061853527 -0.019308256 -0.000255172 0.012861249 0.001064745 0.000006845 -0.006146012 -0.004951877 -0.000008371 0.017125862 0.002263284 0.000013639 0.007280201 0.010238206 0.000019075 0.016985191 -0.015707441 -0.000028759 0.000735447 -0.012373236 -0.000001843 0.010112419 -0.004129256 -0.000010411 -0.005019849 0.008026512 0.000002316 0.004028866 -0.002665181 0.000002646 -0.000874443 0.001459437 0.000003815 0.000584854 -0.002073947 -0.000000314 -0.001303035 0.001121369 -0.000003572 -0.000070888 -0.002177602 0.000002111 0.003212237 -0.001075798 -0.000002739 0.094236177 0.022499228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.65090939635 -1293.65093795329 -0.000028556936 -1293.65083736069 0.000100592597 -1293.65095191646 -0.000114555774 -1293.65097667050 -0.000024754035 -1293.65097732958 -0.000000659079 -1293.65097736137 -0.000000031794 -1293.65097738524 -0.000000023873 -1293.65097738706 -0.000000001815 -1293.65097738708 -0.000000000022 -1293.65097738711 -0.000000000032 -1293.65097739 11 1.288558252331e+03 -5.878402705469e+03 1.875794429556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732645 -18.806731 -18.803664 -18.764875 -14.220219 -14.082367 -10.036198 -10.015770 -10.009227 -9.998248 -9.967711 -9.962574 -9.959539 -9.957929 -9.951605 -9.941263 -9.939997 -9.937219 -9.936060 -9.211446 -7.037931 -7.023675 -7.022138 -1.116606 -0.983030 -0.960012 -0.911565 -0.851169 -0.821214 -0.797923 -0.760019 -0.744559 -0.722072 -0.693420 -0.667637 -0.630503 -0.611227 -0.592986 -0.563941 -0.540243 -0.530986 -0.505028 -0.495486 -0.477020 -0.475906 -0.450480 -0.443377 -0.436174 -0.432637 -0.432131 -0.419340 -0.411792 -0.409587 -0.383447 -0.381313 -0.372377 -0.361476 -0.341377 -0.338685 -0.332856 -0.308418 -0.299416 -0.282603 -0.272153 -0.261186 -0.259197 -0.249728 -0.238411 -0.237428 -0.230948 -0.144609 -0.110654 -0.096615 -0.067647 -0.049548 -0.041027 -0.006297 0.032589 0.050126 0.056651 0.072035 0.093986 0.105101 0.111112 0.115969 0.119209 0.126577 0.141309 0.146613 0.156430 0.165885 0.172113 0.183095 0.192130 0.200175 0.217091 0.217567 0.229301 0.232422 0.249921 0.250981 0.253782 0.257982 0.261848 0.279608 0.287297 0.292497 0.301330 0.303134 0.304912 0.315110 0.338496 0.340426 0.343816 0.348249 0.348931 0.360019 0.361767 0.364583 0.369247 0.377196 0.387240 0.394974 0.404428 0.417629 0.421131 0.436988 0.438640 0.447680 0.467164 0.487840 0.494742 0.502538 0.503293 0.513982 0.528532 0.535459 0.544490 0.559048 0.579565 0.581362 0.593912 0.614527 0.616231 0.622611 0.634815 0.668446 0.668974 0.674349 0.685517 0.692802 0.706518 0.723032 0.730649 0.749729 0.776438 0.794490 0.820882 0.827998 0.838542 0.848320 0.872009 0.893548 0.919723 0.934186 0.946501 0.956773 0.977433 0.991656 1.010774 1.040769 1.052203 1.064099 1.107503 1.119135 1.136940 1.149935 1.155830 1.220384 1.232462 1.249263 1.327077 1.331816 1.406239 1.452093 1.472279 1.557836 1.694235 1.754717 5.850678 5.887482 5.911982 8.830118 22.200306 22.412028 22.469139 22.534286 22.544518 22.564161 22.589527 22.637087 22.655352 22.680897 22.712318 22.739640 22.772037 31.334267 31.470272 41.446885 41.544720 41.556469 217.736992 137.016811 29.116523 29.116742 29.117298 22.047042 22.043565 15.955814 15.956043 15.954105 15.953809 15.952317 15.953390 15.953134 15.952241 15.952319 15.955259 15.954081 15.955314 15.954084 21.398418 20.478483 20.497586 20.499037 2.493265 2.381078 2.812522 2.095597 1.903576 1.612455 2.249876 1.916012 1.770934 1.684528 1.874558 2.071930 1.492712 1.703377 1.839021 1.649683 1.513814 1.594298 1.806168 2.092003 1.673120 1.518774 1.799449 1.766810 1.514846 1.159140 1.899983 1.514691 1.751913 1.537275 1.279390 2.084833 1.678004 1.089768 1.554539 1.608124 1.519516 1.467297 2.371603 1.650568 2.464551 2.426289 1.290123 1.624858 2.554067 2.518011 1.670761 2.487528 1.611281 1.602071 1.773043 2.752335 1.705983 1.970308 1.408242 1.868439 3.031129 1.504152 1.761996 1.304808 1.270521 2.085792 1.569562 2.019203 2.088375 2.106299 2.124611 1.546791 1.740500 1.216462 1.522588 1.351327 1.230294 1.643033 1.751325 2.088846 1.295799 1.861196 1.900974 1.609666 1.308435 2.254154 1.349344 1.568892 1.998006 1.425688 1.834040 1.811146 1.838836 1.467023 1.767039 1.476061 2.424250 2.148550 1.486999 1.878417 2.139593 2.258516 2.481362 2.186372 1.510628 2.035144 1.627361 1.564651 2.266146 2.554834 2.635035 2.443241 1.644639 2.529888 1.631870 2.426155 2.685087 2.550016 2.030021 2.948266 2.077438 2.170222 2.804844 3.182758 2.750389 2.156299 2.886976 2.636114 2.363941 2.592460 2.545649 2.963030 2.583662 2.714683 2.327250 2.532227 2.573176 2.610802 2.282151 2.473234 2.577638 2.559383 2.535893 2.732365 2.865631 2.936248 2.917649 2.892240 2.861235 2.848424 2.761093 2.866094 2.927821 2.980235 3.053966 2.732147 3.414361 2.813018 3.086731 2.994697 3.025786 2.725710 3.353898 3.552436 2.978118 3.926693 2.969407 4.834933 5.203263 5.352432 16.516033 16.576399 16.506088 34.885023 57.411734 57.406292 57.409875 57.405489 57.404137 57.409094 57.403795 57.402501 57.398308 57.401261 57.397500 57.387461 57.380661 80.066795 80.072057 105.851571 105.842492 105.838416 561.982831 1.288558252331D+03 PT1699.800S 2018-03-25T20:46:21.000+02:00 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 Cl O O O N N C C C C C C C C C C C C C H H H H H H H 0.105333 -0.201962 -0.194973 -0.162036 -0.473246 0.023877 0.336060 0.319546 0.324736 0.109565 -0.569079 0.019105 -0.417892 -0.358369 0.550038 -0.349277 -0.459886 -0.242115 -0.234524 0.275584 0.337329 0.264879 0.235121 0.276250 0.240855 0.245083 0.00000 -14.08237 -10.03620 -10.01577 -10.00923 -9.99825 -9.96771 -9.96257 -9.95954 -9.95793 -9.95160 -9.94126 -9.94000 -9.93722 -9.93606 -9.21145 -7.03793 -7.02368 -7.02214 -1.11661 -0.98303 -0.96001 -0.91156 -0.85117 -0.82121 -0.79792 -0.76002 -0.74456 -0.72207 -0.69342 -0.66764 -0.63050 -0.61123 -0.59299 -0.56394 -0.54024 -0.53099 -0.50503 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0.89355 0.91972 0.93419 0.94650 0.95677 0.97743 0.99166 1.01077 1.04077 1.05220 1.06410 1.10750 1.11913 1.13694 1.14993 1.15583 1.22038 1.23246 1.24926 1.32708 1.33182 1.40624 1.45209 1.47228 1.55784 1.69423 1.75472 5.85068 5.88748 5.91198 8.83012 22.20031 22.41203 22.46914 22.53429 22.54452 22.56416 22.58953 22.63709 22.65535 22.68090 22.71232 22.73964 22.77204 31.33427 31.47027 41.44688 41.54472 41.55647 217.73699 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 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|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73265 -18.80673 -18.80366 -18.76488 -14.22022 -14.08237 -10.03620 -10.01577 -10.00923 -9.99825 -9.96771 -9.96257 -9.95954 -9.95793 -9.95160 -9.94126 -9.94000 -9.93722 -9.93606 -9.21145 -7.03793 -7.02368 -7.02214 -1.11661 -0.98303 -0.96001 -0.91156 -0.85117 -0.82121 -0.79792 -0.76002 -0.74456 -0.72207 -0.69342 -0.66764 -0.63050 -0.61123 -0.59299 -0.56394 -0.54024 -0.53099 -0.50503 -0.49549 -0.47702 -0.47591 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74386 1.22398 0.97518 1.00927 1.10091 0.91419 1.78703 1.79792 1.80197 0.22829 0.22735 0.22762 0.72600 0.86617 0.91059 0.63248 0.81759 0.95260 1.13253 0.85916 0.97401 0.86496 1.16018 1.18683 1.02536 0.32476 0.33498 0.37605 1.13276 0.85883 0.99035 0.92900 1.33956 0.89488 1.05381 0.43455 0.20266 0.37941 1.13278 0.85878 0.99426 0.93008 0.92905 1.32113 1.03078 0.20925 0.40946 0.36556 1.15916 0.83105 0.82622 0.76534 0.97811 0.99705 1.14513 0.07689 0.20125 0.45926 1.15966 0.83048 0.89294 0.64641 0.97366 0.96619 0.96947 0.11808 0.11605 0.31420 1.17426 0.81376 0.74633 0.47364 0.92436 0.89911 0.81015 -0.15112 -0.24814 0.22841 1.17434 0.81376 0.75174 0.45934 0.90307 0.93024 0.77209 -0.18110 -0.14774 0.21253 1.17436 0.81383 0.76447 0.34675 0.87955 0.91283 0.78691 -0.04943 -0.12498 0.18319 1.17430 0.81381 0.74873 0.49489 0.93355 0.89018 0.79877 -0.16361 -0.04558 0.23926 1.17432 0.81388 0.74888 0.62540 0.90606 0.97887 0.74251 0.17835 0.18812 0.21158 1.17450 0.81389 0.78921 0.23287 0.82639 0.92366 0.74751 0.14385 0.18233 0.17143 1.17428 0.81405 0.74353 0.54405 0.89120 0.94235 0.81299 0.05967 0.17194 0.24142 1.17435 0.81400 0.75097 0.55731 0.94087 0.91953 0.76060 0.11429 0.09363 0.23573 1.17431 0.81389 0.75412 0.38696 0.85112 0.86286 0.87522 -0.16012 -0.34092 0.21717 1.17439 0.81398 0.75552 0.57831 0.93632 0.94433 0.72854 0.12876 0.06952 0.21235 1.17445 0.81388 0.73618 0.77259 0.82341 0.90381 0.81277 0.05886 0.05284 0.23920 1.17443 0.81408 0.75776 0.54020 0.91626 0.94868 0.73323 -0.02403 0.13849 0.23325 1.17441 0.81413 0.75597 0.54336 0.94195 0.91949 0.74472 0.12132 -0.01812 0.23667 0.50565 0.20756 0.48616 0.17088 0.50842 0.22396 0.51707 0.24564 0.50860 0.21067 0.51453 0.24624 0.51434 0.24286 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 Cl O O O N N C C C C C C C C C C C C C H H H H H H H 0.057011 -0.238822 -0.215803 -0.181131 -0.439445 0.012864 0.329232 0.311728 0.312521 0.115701 -0.567968 -0.005650 -0.395490 -0.361269 0.565387 -0.342014 -0.388002 -0.232340 -0.233918 0.286790 0.342958 0.267613 0.237288 0.280731 0.239231 0.242796 0.00000 1.48411776e+00 1.73935176e-01 5.38932179e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7723 0.4421 0.0014 3.7981 -138.8962 -110.1806 -116.8310 -24.4667 -0.0155 0.0098 -16.9269 11.7886 5.1383 -24.4667 -0.0155 0.0098 217.0344 -26.8069 0.0235 33.8854 -37.1062 0.1177 13.9379 -10.2316 -0.0189 -0.0150 -6194.6071 -1893.2715 -119.9484 -254.2689 -0.6764 -71.3270 0.0654 -0.0189 -0.0327 -1448.3953 -1013.2808 -369.0345 0.0179 0.0759 83.3913 0 -1293.6509774 8.064E-9 2.442E-4 -12.5847547,8.7645669,3.8201878,-18.1903878,-0.0115265,0.0072948 C01[X(C13H7Cl1N2O3)] 1.4841178 0.1739352 0.0005389 @ 0.000276506 -0.000178903 0.000002599 -0.000448197 -0.000011934 0.000001360 -0.000126794 -0.000163230 0.000022524 0.000443379 -0.000027860 0.000017108 -0.000215920 0.000167606 0.000000905 -0.000089640 0.000123747 -0.000056979 -0.000204001 -0.000187350 -0.000002743 0.000040940 -0.000067353 -0.000002000 0.000143323 0.000042381 0.000000581 -0.000372284 -0.000046957 0.000004483 0.000823790 0.000297633 -0.000002738 0.000691913 0.000302782 -0.000003653 0.000265955 0.000009743 0.000001260 -0.000216511 0.000017500 0.000001553 -0.001003987 -0.000745384 0.000018539 0.000142476 0.000164944 -0.000001721 -0.000217550 0.000727057 -0.000002514 -0.000012493 -0.000124713 -0.000000114 0.000158678 -0.000114899 0.000000289 0.000110622 -0.000049889 0.000001303 -0.000036460 0.000033665 -0.000000001 0.000005768 0.000027918 0.000000284 -0.000134489 -0.000078680 -0.000000103 -0.000070454 -0.000054270 -0.000000002 -0.000012102 -0.000033253 -0.000000550 0.000057534 -0.000030301 0.000000332 267.60369999999983 AuxInfo=1/0/N:18,19,14,16,11,13,8,10,7,17,9,15,12,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s7;s2s5s10;s9;s8;s6s11;s10;s1s13s15;s14;s16s18;s11;s5;s13;s14;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000278049 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H7ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60369999999983 0 1 AuxInfo=1/0/N:18,19,14,16,11,13,8,10,7,17,9,15,12,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s7;s2s5s10;s9;s8;s6s11;s10;s1s13s15;s14;s16s18;s11;s5;s13;s14;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16257.inp" -scrdir="/scratch/" chk=000278049-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 000278049 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000937 0.000261 0.008763 0.001870 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.400243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.3990705194 212 496 212 70 70 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 26 26 26 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 0 267.60369999999983 AuxInfo=1/0/N:18,19,14,16,11,13,8,10,7,17,9,15,12,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s7;s2s5s10;s9;s8;s6s11;s10;s1s13s15;s14;s16s18;s11;s5;s13;s14;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.447390 0.000000 4.613345 8.290403 0.000000 2.889116 8.730609 2.275380 0.000000 5.146007 2.318173 6.333265 6.489705 0.000000 3.318127 7.839376 1.296588 1.286621 5.700847 0.000000 4.671332 4.189649 4.103022 4.857788 2.441718 3.783284 0.000000 6.142138 3.722000 5.024740 6.166749 2.833210 4.995447 1.473703 0.000000 4.070532 3.622640 4.977211 5.116791 1.393160 4.307920 1.433948 2.504614 0.000000 6.892048 2.442135 6.410948 7.363421 2.445422 6.263246 2.505986 1.431929 2.865720 0.000000 4.158859 5.594208 2.696198 3.631639 3.704729 2.456054 1.409188 2.542801 2.428080 3.820580 0.000000 6.491400 1.266241 7.028024 7.546282 1.412586 6.610371 2.925565 2.543913 2.497239 1.483738 4.332246 0.000000 2.723874 4.747591 4.810872 4.322668 2.432901 3.834140 2.476900 3.811459 1.417214 4.282569 2.802349 3.767948 0.000000 7.072185 4.888496 4.940242 6.537551 4.255773 5.272463 2.543831 1.423342 3.826883 2.447531 3.028254 3.824580 5.018372 0.000000 2.873128 6.388302 2.375675 2.395550 4.218987 1.485542 2.472453 3.840763 2.825856 4.977281 1.411225 5.178050 2.437854 4.439381 0.000000 8.303273 2.878737 7.459931 8.629934 3.734547 7.472364 3.813895 2.477802 4.282957 1.417665 5.017619 2.483340 5.699415 2.826608 6.272888 0.000000 1.805749 6.029393 3.706847 2.926552 3.719668 2.576903 2.869269 4.342176 2.453433 5.164858 2.449466 4.948478 1.402114 5.277674 1.424795 6.561833 0.000000 8.440429 5.110111 6.233874 7.926777 5.093363 6.654047 3.826045 2.460323 4.963979 2.817073 4.432927 4.300019 6.257470 1.405537 5.843741 2.439284 6.638119 0.000000 8.992467 4.282339 7.390570 8.880757 4.891788 7.644553 4.331175 2.858042 5.155437 2.446573 5.268426 3.782255 6.551121 2.454014 6.640456 1.404083 7.197015 1.419614 0.000000 5.001516 6.292749 2.242513 3.847567 4.619771 2.563561 2.188604 2.815357 3.438505 4.231096 1.092176 5.030310 3.892975 2.748264 2.129252 5.222025 3.412983 4.104653 5.177493 0.000000 5.164637 2.474553 7.052045 6.922027 1.025240 6.283394 3.370937 3.858132 2.098059 3.358939 4.522903 2.062892 2.627688 5.280263 4.804151 4.536282 4.024254 6.083921 5.782354 5.505227 0.000000 2.796542 4.837026 5.796980 5.008896 2.672348 4.727144 3.467587 4.684823 2.181441 4.906851 3.896918 4.084924 1.094570 5.975850 3.427686 6.294044 2.157025 7.144888 7.288125 4.987395 2.425463 0.000000 6.883020 5.862784 4.094504 5.919503 4.921797 4.633186 2.789759 2.189677 4.209498 3.448117 2.724184 4.725734 5.190328 1.093935 4.077469 3.920264 5.153374 2.157565 3.436013 2.077882 5.937845 6.231605 0.000000 8.944714 2.515798 8.474184 9.520625 4.040665 8.406026 4.664222 3.452684 4.874523 2.158727 5.953547 2.642232 6.260284 3.920832 7.135964 1.094770 7.267489 3.446444 2.189450 6.248591 4.655439 6.703308 5.014655 0.000000 9.204370 6.183588 6.499381 8.392085 6.162846 7.105598 4.707330 3.447745 5.941300 3.912214 5.087198 5.395105 7.177247 2.166237 6.484738 3.431177 7.421766 1.095143 2.182403 4.549912 7.162091 8.111727 2.472952 4.356604 0.000000 10.085633 4.944211 8.374757 9.939492 5.864167 8.691868 5.425696 3.952545 6.221215 3.440923 6.341673 4.655681 7.624940 3.443492 7.722807 2.173094 8.291146 2.184960 1.094528 6.190847 6.702555 8.331896 4.333570 2.535334 2.514632 0.000000 C13H7ClN2O3 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 0 267.60369999999983 AuxInfo=1/0/N:18,19,14,16,11,13,8,10,7,17,9,15,12,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s7;s5s7;s8;s7;s2s5s10;s9;s8;s6s11;s10;s1s13s15;s14;s16s18;s11;s5;s13;s14;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6526742 0.2111461 0.1595351 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= 8778 NPrTT= 45569 LenC2= 7669 LenP2D= 25416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 204 204 204 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1293.21225722853 -1292.42731172431 0.784945504218 -1290.97341735237 1.453894371935 -1293.34648601542 -2.373068663052 -1293.43183526037 -0.085349244950 -1293.51519969032 -0.083364429946 -1293.62241676097 -0.107217070648 -1293.64777960610 -0.025362845137 -1293.65010201877 -0.002322412670 -1293.65089839146 -0.000796372683 -1293.65096216629 -0.000063774835 -1293.65098463059 -0.000022464302 -1293.65100657654 -0.000021945945 -1293.65101251770 -0.000005941165 -1293.65102318579 -0.000010668085 -1293.65102012287 0.000003062917 -1293.65102344162 -0.000003318745 -1293.65102346773 -0.000000026115 -1293.65102370341 -0.000000235678 -1293.65102373595 -0.000000032541 -1293.65102373905 -0.000000003096 -1293.65102373927 -0.000000000221 -1293.65102373928 -0.000000000009 -1293.65102373930 -0.000000000018 -1293.65102374 24 1.288557946550e+03 -5.878402073286e+03 1.875794032478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734015. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.23D-14 1.23D-09 XBig12= 1.18D+03 1.85D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.23D-14 1.23D-09 XBig12= 7.34D+02 1.05D+01. 78 vectors produced by pass 2 Test12= 1.23D-14 1.23D-09 XBig12= 2.41D+00 2.35D-01. 78 vectors produced by pass 3 Test12= 1.23D-14 1.23D-09 XBig12= 4.31D-03 8.01D-03. 75 vectors produced by pass 4 Test12= 1.23D-14 1.23D-09 XBig12= 1.87D-06 1.45D-04. 25 vectors produced by pass 5 Test12= 1.23D-14 1.23D-09 XBig12= 1.45D-10 1.44D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.23D-09 XBig12= 4.07D-14 3.33D-08. 1 vectors produced by pass 7 Test12= 1.23D-14 1.23D-09 XBig12= 1.91D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 415 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.379 -0.270 209.857 -0.028 -0.016 63.808 702.615 -34.592 529.223 -0.213 -0.172 95.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1791.100S 2018-03-25T20:53:58.000+02:00 -100.73264 -18.80673 -18.80367 -18.76488 -14.22022 -14.08238 -10.03620 -10.01577 -10.00924 -9.99825 -9.96772 -9.96258 -9.95954 -9.95793 -9.95161 -9.94128 -9.94001 -9.93724 -9.93608 -9.21144 -7.03793 -7.02367 -7.02213 -1.11661 -0.98303 -0.96001 -0.91157 -0.85117 -0.82122 -0.79792 -0.76002 -0.74456 -0.72208 -0.69342 -0.66764 -0.63051 -0.61123 -0.59299 -0.56395 -0.54025 -0.53099 -0.50503 -0.49549 -0.47702 -0.47591 -0.45048 -0.44338 -0.43618 -0.43265 -0.43213 -0.41934 -0.41180 -0.40959 -0.38345 -0.38132 -0.37238 -0.36149 -0.34138 -0.33869 -0.33286 -0.30842 -0.29942 -0.28260 -0.27215 -0.26119 -0.25920 -0.24973 -0.23841 -0.23743 -0.23095 -0.14461 -0.11065 -0.09662 -0.06765 -0.04955 -0.04103 -0.00630 0.03258 0.05012 0.05665 0.07200 0.09395 0.10508 0.11110 0.11596 0.11919 0.12656 0.14130 0.14661 0.15642 0.16585 0.17210 0.18307 0.19210 0.20017 0.21697 0.21754 0.22929 0.23241 0.24983 0.25096 0.25376 0.25790 0.26179 0.27959 0.28727 0.29248 0.30130 0.30313 0.30490 0.31511 0.33848 0.34038 0.34380 0.34823 0.34891 0.36000 0.36178 0.36448 0.36924 0.37717 0.38720 0.39494 0.40443 0.41762 0.42112 0.43701 0.43862 0.44765 0.46716 0.48784 0.49474 0.50254 0.50329 0.51399 0.52852 0.53545 0.54448 0.55905 0.57958 0.58138 0.59391 0.61452 0.61624 0.62261 0.63481 0.66845 0.66899 0.67434 0.68554 0.69281 0.70653 0.72300 0.73064 0.74972 0.77643 0.79450 0.82093 0.82800 0.83854 0.84831 0.87201 0.89355 0.91972 0.93416 0.94649 0.95675 0.97739 0.99165 1.01074 1.04075 1.05221 1.06404 1.10752 1.11911 1.13697 1.14991 1.15581 1.22033 1.23245 1.24924 1.32707 1.33182 1.40624 1.45211 1.47228 1.55783 1.69426 1.75471 5.85070 5.88746 5.91194 8.83013 22.20030 22.41202 22.46913 22.53428 22.54451 22.56416 22.58952 22.63708 22.65534 22.68089 22.71231 22.73963 22.77203 31.33427 31.47026 41.44688 41.54472 41.55647 217.73699 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 Cl O O O N N C C C C C C C C C C C C C H H H H H H H 0.057048 -0.238814 -0.215802 -0.181143 -0.439382 0.012862 0.329379 0.311727 0.312385 0.115706 -0.568060 -0.005734 -0.395577 -0.361309 0.565565 -0.342068 -0.388070 -0.232295 -0.233910 0.286830 0.342954 0.267609 0.237299 0.280760 0.239230 0.242811 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 O O O N N C C C C C C C C C C C C C 0.057048 -0.238814 -0.215802 -0.181143 -0.096428 0.012862 0.329379 0.311727 0.312385 0.115706 -0.281230 -0.005734 -0.127968 -0.124010 0.565565 -0.061308 -0.388070 0.006934 0.008901 0.00000 1.46994792e+00 -2.68289448e-01 -5.38964896e-04 3.21378965e+02 -2.69773893e-01 2.09856649e+02 -2.80673787e-02 -1.58790361e-02 6.38080953e+01 -24.8703 -2.8188 -2.3775 0.0015 0.0018 0.0020 8.6235 42.6114 69.1718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.8188 42.6011 69.1705 124.3704 134.8731 146.2554 199.2399 210.1567 255.8880 264.6686 294.6904 315.2601 351.1620 360.9619 426.6260 447.3745 461.1980 478.0962 521.2297 524.2879 576.0835 598.9442 622.5740 650.3585 651.0058 690.3225 702.5616 723.3528 732.0397 743.4002 752.5680 789.1398 797.9427 836.2156 868.8280 898.9867 930.0422 944.8081 984.4420 1011.8494 1017.5159 1041.7525 1087.8051 1114.8858 1134.4442 1181.2528 1188.4653 1231.0285 1245.2953 1283.0177 1290.6155 1301.1098 1343.1676 1377.6260 1393.3846 1409.5210 1440.6166 1452.0481 1480.9833 1498.4332 1555.3525 1582.6008 1610.5555 1622.7548 1632.9678 3139.7766 3151.8492 3155.6778 3162.3777 3175.1538 3184.6400 3510.3922 16.3833 10.5126 6.7672 5.9598 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