Gaussian 09 GINC-KIMIK2035 CBGUSER 000243933 EM64L-G09RevD.01 20-Jan-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 205.55419999999992 0 1 AuxInfo=1/0/N:11,12,9,10,7,6,8,13,14,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s8;s9;s10s11;s2s5;s3s4s13;s7;s7;s9;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12950.inp" -scrdir="/scratch/" chk=000243933.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 000243933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 8 13 14 22 14 7 13 18 7 8 9 15 16 10 11 17 12 19 12 20 21 14 1.7203 1.2105 1.3761 0.9962 1.1978 1.4825 1.3818 1.0188 1.5076 1.4036 1.4017 1.1237 1.1147 1.3964 1.3982 1.0898 1.398 1.0905 1.3991 1.0896 1.09 1.5486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 13 7 7 8 5 5 5 6 6 15 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 2 2 5 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 13 18 18 8 9 9 6 15 16 15 16 16 6 10 10 11 17 17 12 19 19 12 20 20 11 21 21 5 14 14 4 13 13 113.0576 120.6033 117.2395 121.6867 120.7298 120.8794 118.3889 110.5957 109.5149 108.6333 110.0933 111.6305 106.2593 119.0994 119.0467 121.8539 120.3585 119.964 119.6771 118.9158 120.3576 120.7265 120.3384 119.7842 119.8774 120.1439 119.776 120.0801 125.2954 121.1108 113.5846 121.3858 109.0737 129.5393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 18 18 18 7 7 18 18 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 17 17 8 8 19 19 9 9 20 20 2 2 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 4 13 6 15 16 6 15 16 2 14 2 14 5 15 16 5 15 16 1 10 1 10 11 17 11 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 3 4 3 4 3.0166 -177.3447 110.6447 -10.8593 -126.5163 -61.6168 176.8792 61.2222 9.8143 -171.2877 -178.2735 0.6244 -67.6717 53.4902 171.2507 112.834 -126.0041 -8.2436 0.7387 -179.3066 -179.7546 0.2001 179.2217 -0.5715 -0.2843 179.9225 179.9377 -0.1607 -0.017 179.8846 0.1897 -179.7929 179.9835 0.0009 -0.0841 179.8883 -179.9854 -0.0129 -0.0014 -179.9737 179.9812 0.0089 141.8156 -38.5843 -37.1338 142.4663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4977 LenP2D= 16738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.47D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00254 0.00670 0.00912 0.01490 0.01855 0.01998 0.02068 0.02090 0.02101 0.02107 0.02110 0.02116 0.02126 0.02260 0.04108 0.05362 0.05551 0.06399 0.09880 0.13506 0.15312 0.15974 0.15989 0.16000 0.16009 0.16086 0.21500 0.21893 0.22016 0.22402 0.23817 0.24460 0.24885 0.25009 0.25111 0.25829 0.26551 0.29035 0.30232 0.31592 0.32105 0.32471 0.34489 0.34749 0.34821 0.34838 0.34883 0.41731 0.42126 0.44536 0.45580 0.45917 0.46271 0.46752 0.48356 0.48673 0.50308 0.88407 1.03958 RFO step: Lambda=-2.13920854D-08. 1 2 3 0.00117709 0.00000143 0.00000000 0.00000100 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.45018 2.38355 2.66732 1.87949 2.34284 2.78734 2.60232 1.93404 2.87217 2.67741 2.68214 2.08839 2.09281 2.66048 2.66837 2.07252 2.67161 2.06699 2.67020 2.06881 2.06923 2.91729 1.92165 2.12209 2.09221 2.06848 2.14392 2.09663 2.04262 1.95437 1.85476 1.91653 1.95273 1.90834 1.87490 2.08776 2.05694 2.13841 2.12264 2.06853 2.09201 2.07883 2.09438 2.10996 2.09024 2.09464 2.09830 2.09362 2.08579 2.10376 2.18607 2.10765 1.98947 2.14790 1.93956 2.19572 -0.00961 3.13475 2.43072 0.29368 -1.72901 -0.67983 -2.81687 1.44362 0.03560 -3.10445 -3.13662 0.00652 -1.24146 0.83875 2.91358 1.90569 -2.29729 -0.22247 -0.01383 -3.14134 3.12238 -0.00514 3.14028 0.00254 0.00393 -3.13382 -3.12583 0.00890 0.00192 3.13665 0.00043 -3.13887 3.13812 -0.00118 0.00268 3.13925 -3.13199 0.00457 -0.00382 -3.14034 3.13548 -0.00104 3.10840 -0.03033 -0.03466 3.10979 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00005 -0.00001 0.00007 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00007 0.00005 -0.00007 0.00005 -0.00004 -0.00002 0.00014 -0.00006 -0.00002 -0.00001 -0.00010 0.00004 0.00005 -0.00007 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00019 0.00002 -0.00124 -0.00127 -0.00128 -0.00291 -0.00295 -0.00296 -0.00071 -0.00074 0.00095 0.00091 0.00055 0.00057 0.00055 0.00058 0.00059 0.00057 -0.00018 -0.00006 -0.00021 -0.00009 0.00003 -0.00001 0.00006 0.00002 0.00016 0.00015 0.00005 0.00003 0.00001 0.00000 0.00005 0.00004 0.00003 0.00000 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 -0.00142 -0.00120 -0.00138 -0.00117 0.00007 0.00005 0.00006 -0.00002 0.00002 -0.00009 -0.00001 0.00002 -0.00004 -0.00005 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00006 0.00001 -0.00007 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00009 0.00003 -0.00010 -0.00001 -0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00007 -0.00002 -0.00005 0.00006 -0.00002 -0.00003 -0.00004 0.00008 0.00014 0.00010 0.00007 0.00012 0.00008 0.00005 0.00012 0.00017 0.00015 0.00020 0.00033 0.00035 0.00029 0.00029 0.00031 0.00025 -0.00005 0.00004 -0.00001 0.00008 -0.00002 0.00001 -0.00005 -0.00003 0.00006 0.00008 -0.00003 -0.00001 -0.00002 0.00007 -0.00004 0.00005 -0.00004 0.00006 -0.00006 0.00003 0.00006 -0.00004 -0.00003 -0.00013 -0.00013 -0.00001 -0.00017 -0.00005 0.00005 0.00004 0.00006 -0.00003 0.00003 -0.00020 0.00004 0.00001 0.00003 -0.00005 0.00003 0.00000 0.00003 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00005 0.00013 0.00006 -0.00014 0.00001 -0.00001 0.00000 0.00014 -0.00006 0.00007 0.00002 -0.00020 0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00004 0.00009 -0.00001 -0.00009 0.00005 -0.00004 0.00000 -0.00023 0.00010 -0.00110 -0.00117 -0.00121 -0.00280 -0.00287 -0.00291 -0.00058 -0.00057 0.00110 0.00111 0.00088 0.00092 0.00084 0.00087 0.00091 0.00083 -0.00023 -0.00002 -0.00022 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00022 0.00023 0.00001 0.00003 -0.00001 0.00007 0.00001 0.00009 -0.00001 0.00006 -0.00002 0.00005 0.00001 -0.00007 -0.00007 -0.00014 -0.00155 -0.00121 -0.00156 -0.00122 3.45023 2.38359 2.66739 1.87946 2.34286 2.78715 2.60236 1.93405 2.87219 2.67736 2.68216 2.08839 2.09284 2.66052 2.66838 2.07252 2.67165 2.06698 2.67020 2.06883 2.06923 2.91723 1.92160 2.12222 2.09227 2.06833 2.14393 2.09663 2.04262 1.95451 1.85470 1.91661 1.95275 1.90814 1.87493 2.08778 2.05692 2.13840 2.12266 2.06854 2.09198 2.07885 2.09433 2.10999 2.09023 2.09467 2.09828 2.09361 2.08585 2.10372 2.18617 2.10764 1.98938 2.14795 1.93952 2.19571 -0.00984 3.13485 2.42963 0.29251 -1.73022 -0.68263 -2.81975 1.44071 0.03501 -3.10502 -3.13553 0.00763 -1.24058 0.83967 2.91441 1.90656 -2.29638 -0.22164 -0.01406 -3.14136 3.12216 -0.00515 3.14030 0.00254 0.00393 -3.13383 -3.12562 0.00913 0.00193 3.13668 0.00043 -3.13880 3.13814 -0.00109 0.00267 3.13931 -3.13202 0.00462 -0.00381 -3.14041 3.13541 -0.00118 3.10686 -0.03154 -0.03622 3.10857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.003780 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.053246e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 8 13 14 22 14 7 13 18 7 8 9 15 16 10 11 17 12 19 12 20 21 14 1.8258 1.2613 1.4115 0.9946 1.2398 1.475 1.3771 1.0235 1.5199 1.4168 1.4193 1.1051 1.1075 1.4079 1.412 1.0967 1.4138 1.0938 1.413 1.0948 1.095 1.5438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 14 7 7 13 7 7 8 5 5 5 6 6 15 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 2 2 5 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 13 18 18 8 9 9 6 15 16 15 16 16 6 10 10 11 17 17 12 19 19 12 20 20 11 21 21 5 14 14 4 13 13 110.1024 121.587 119.8748 118.515 122.8377 120.1283 117.0333 111.9771 106.2698 109.8093 111.883 109.3401 107.4237 119.6196 117.8539 122.5218 121.6183 118.5181 119.8633 119.108 119.9989 120.8919 119.7619 120.014 120.224 119.9558 119.507 120.5365 125.2527 120.7593 113.9879 123.0656 111.1288 125.8054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 13 13 13 18 18 18 7 7 18 18 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 17 17 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.55419999999992 AuxInfo=1/0/N:11,12,9,10,7,6,8,13,14,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s8;s9;s10s11;s2s5;s3s4s13;s7;s7;s9;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.898418 0.000000 4.977789 3.430537 0.000000 4.283154 3.008995 2.246161 0.000000 3.135818 2.303831 2.679059 3.537573 0.000000 2.697738 3.868282 4.986933 5.486007 2.458304 0.000000 3.017728 2.857027 4.147700 4.857314 1.482540 1.507601 0.000000 1.720259 3.931222 5.363186 5.306414 3.106714 1.403573 2.530893 0.000000 3.991912 5.200459 5.869248 6.661550 3.496158 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-0.00987 0.20775 0.02910 -0.09100 0.09461 0.40652 -0.16355 -0.16257 0.03870 0.60294 -0.07703 0.03417 -0.07833 -0.08574 0.10131 -0.46632 0.55057 -0.27857 0.15541 -0.24093 0.05655 0.09584 -0.17947 -0.49302 0.23563 -0.22143 0.07565 -0.13083 0.15393 -0.01271 -0.02507 -0.49492 0.33408 -0.24006 0.00275 0.00079 -0.00719 -0.00667 -0.00170 -0.00685 0.00652 0.00403 0.00103 -0.00391 -0.00013 0.00034 0.00021 0.00376 -0.02354 0.01030 -0.01025 -0.00128 0.00000 0.00048 -0.00010 -0.00005 0.00028 -0.00090 0.00159 0.00034 0.00025 0.00025 -0.00001 0.00022 0.00012 0.00017 0.00012 0.00001 0.00011 0.00016 0.00875 -0.00275 -0.00664 -0.00310 -0.00205 0.00104 0.00745 0.01242 -0.03566 -0.05742 -0.01658 -0.05294 0.01235 -0.07657 0.01015 -0.00167 -0.00825 0.00721 0.00652 -0.03946 0.00089 0.00365 0.00772 0.01366 0.01933 0.08150 -0.02335 0.01081 0.00568 0.00198 0.00184 -0.01822 -0.01495 0.00510 -0.01531 -0.04861 -0.06884 0.03830 0.01341 0.00596 0.56602 0.21057 1.15388 -0.46144 -0.23403 -0.28351 -0.07509 0.00892 0.09425 -0.45856 -0.03636 -0.00226 -0.13307 -0.50958 0.01522 0.01682 0.01337 -0.67849 -0.11573 0.04346 -0.02383 0.05349 -0.42003 0.03284 0.17786 -0.17916 -0.31600 -0.21894 0.17007 0.05690 -0.14793 -0.13536 -0.28228 0.15789 0.11748 0.12540 -0.30882 -0.04922 -0.23884 -0.14795 0.11421 0.01616 0.08582 -0.00424 0.16995 0.06472 -0.09142 0.00913 0.10254 0.03836 -0.03610 0.05804 -0.00478 -0.00003 -0.00255 -0.26968 -0.06123 0.21526 -0.11083 -0.81132 0.45337 0.45027 -0.39187 -1.30105 0.44995 -0.27838 0.36401 -0.22487 0.04117 1.13936 -0.43886 -0.28523 0.00254 0.12508 -0.49189 0.36791 -0.10637 -0.32092 0.20982 -0.13736 0.04500 -0.26079 0.25907 -0.00527 -0.05264 0.26828 -0.21645 0.10786 -0.01417 0.00522 0.01879 -0.00651 -0.02061 -0.00525 -0.05443 -0.06675 -0.00793 -0.00287 -0.01192 -0.00701 -0.00315 -0.01542 -0.01197 0.00666 0.00281 -0.00158 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97485 1.00893 1.09104 0.93082 1.79497 1.79175 1.80210 0.22722 0.22785 0.22699 0.83200 0.78759 0.91941 0.75426 0.71226 0.91814 1.13245 0.85919 0.97488 0.84067 1.20299 1.08128 1.12410 0.38878 0.21766 0.35638 1.13231 0.85946 0.94946 0.87239 1.15294 1.09098 1.22379 0.39777 0.29942 0.45740 1.13248 0.85918 0.98011 0.82763 1.11460 1.22637 1.06351 0.33802 0.36674 0.24654 1.15919 0.83114 0.82868 0.69678 1.01037 0.99805 1.09589 0.21547 0.13259 0.36038 1.17434 0.81394 0.75595 0.31959 0.88480 0.87040 0.85426 -0.05357 -0.13337 -0.11180 1.17426 0.81421 0.72265 0.72726 0.79712 0.97954 0.87516 0.03624 0.29223 0.14520 1.17434 0.81380 0.74634 0.69190 0.87259 0.82541 0.90838 0.09704 0.07418 0.16336 1.17437 0.81404 0.75414 0.53578 0.88878 0.86983 0.86881 0.09622 0.18940 0.23139 1.17436 0.81405 0.75413 0.50298 0.87490 0.88451 0.87054 0.02013 0.15306 0.17709 1.17438 0.81414 0.75542 0.50720 0.89403 0.87791 0.85269 0.11438 0.15971 0.08052 1.17439 0.81414 0.75698 0.52121 0.90039 0.85887 0.85939 0.15544 0.05834 0.12621 1.17444 0.81420 0.79387 0.22616 0.84416 0.86307 0.82214 0.11219 0.05011 0.11792 1.17461 0.81388 0.81363 0.24903 0.83174 0.78672 0.84739 0.16344 0.09770 0.14122 0.49470 0.22795 0.51015 0.24873 0.51840 0.23709 0.48933 0.18102 0.51349 0.22764 0.51805 0.24597 0.51731 0.24342 0.46816 0.14491 -2.5562 5.4449 -0.3393 6.0246 -79.5428 -89.9678 -86.0064 10.5065 -1.4501 -0.3492 5.6295 -4.7955 -0.8341 10.5065 -1.4501 -0.3492 6.8958 75.2965 -33.7778 -9.2394 75.9587 14.2756 -11.2402 26.3610 -7.5252 21.1402 -2744.5536 -747.6039 -521.6970 272.3993 -87.9388 179.0673 74.7529 -67.1406 87.9261 -612.2259 -612.0061 -203.9049 80.3378 14.7559 87.2073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:11,12,9,10,7,6,8,13,14,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s8;s9;s10s11;s2s5;s3s4s13;s7;s7;s9;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.920828 0.000000 4.940837 3.610812 0.000000 5.430253 2.915382 2.332136 0.000000 3.364299 2.343581 2.613439 3.622913 0.000000 2.810295 4.198644 4.754622 5.982399 2.482662 0.000000 3.158685 2.886875 4.077029 4.944707 1.474997 1.519885 0.000000 1.825758 4.630091 5.131316 6.237743 3.209575 1.416824 2.579313 0.000000 4.113015 5.410977 5.577919 7.085954 3.497699 1.419326 2.547569 2.418646 0.000000 2.778019 6.028309 6.177263 7.464502 4.502185 2.476744 3.880626 1.407867 2.819880 0.000000 4.629510 6.654179 6.557537 8.195836 4.713321 2.471784 3.856962 2.804194 1.412039 2.447506 0.000000 4.100390 6.913977 6.819332 8.360885 5.121129 2.857602 4.377294 2.432545 2.443623 1.413758 1.413008 0.000000 3.718336 1.261320 2.438527 2.481870 1.377087 3.676169 2.489948 4.165348 4.815579 5.514759 6.026774 6.318517 0.000000 4.631513 2.442507 1.411486 1.239777 2.451147 4.831780 3.850098 5.182319 5.879915 6.406656 6.990132 7.216653 1.543765 0.000000 2.916109 2.427797 4.598513 4.964791 2.076122 2.187102 1.105127 2.850826 3.350042 4.207560 4.562814 4.905131 2.529583 4.043592 0.000000 4.239310 3.395218 4.566397 5.469803 2.123503 2.156714 1.107468 3.461405 2.617575 4.626497 4.024624 4.845797 3.075721 4.390032 1.783463 0.000000 4.978057 5.551044 5.717837 7.237089 3.661539 2.168794 2.728490 3.412573 1.096728 3.916598 2.176898 3.437394 4.967421 6.030248 3.602701 2.340381 0.000000 3.774713 3.232555 2.128005 3.784682 1.023450 2.710980 2.174152 3.389828 3.475035 4.493369 4.557506 4.981693 2.071102 2.545143 2.993628 2.684900 3.637150 0.000000 2.885927 6.570262 6.713806 7.870757 5.250410 3.459330 4.750811 2.172182 3.913557 1.093803 3.444584 2.187006 6.111099 6.905637 4.936374 5.589321 5.010250 5.248819 0.000000 5.724232 7.576997 7.332493 9.079783 5.577143 3.458495 4.724061 3.898939 2.176898 3.441160 1.094769 2.180021 6.925234 7.854540 5.476959 4.696782 2.505753 5.351944 4.353798 0.000000 4.951040 7.979238 7.744826 9.342147 6.183720 3.952568 5.472280 3.424077 3.440144 2.173161 2.183538 1.094987 7.372615 8.209770 5.980164 5.919548 4.347752 5.986849 2.514697 2.520445 0.000000 5.727430 4.393997 0.994582 2.432030 3.607236 5.701475 5.071154 5.999895 6.485620 6.969803 7.397491 7.612778 3.312227 1.986575 5.572968 5.543776 6.622560 3.082229 7.435651 8.142199 8.486809 0.000000 1.1365802 0.3237591 0.2981451 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4916 LenP2D= 16459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.21D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.03483498073 -1086.84013843385 0.194696546886 -1087.22765685097 -0.387518417120 -1087.18936031283 0.038296538140 -1087.33420848014 -0.144848167317 -1087.36988840667 -0.035679926528 -1087.37064204161 -0.000753634934 -1087.37101664954 -0.000374607928 -1087.37107201166 -0.000055362129 -1087.37107481387 -0.000002802205 -1087.37100233114 0.000072482730 -1087.37100252241 -0.000000191273 -1087.37100248812 0.000000034293 -1087.37100258942 -0.000000101302 -1087.37100260222 -0.000000012801 -1087.37100260297 -0.000000000749 -1087.37100260302 -0.000000000052 -1087.37100260306 -0.000000000032 -1087.37100260307 -0.000000000016 -1087.37100260 19 1.084017294386e+03 -4.501130874203e+03 1.359427357988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00568198e+00 2.14217046e+00 -1.33487686e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.020995010 -0.037541301 0.014694582 0.003139036 -0.066228479 -0.027036384 0.004436891 0.030583959 -0.012131400 0.024002615 -0.049282229 0.050972693 -0.007532309 -0.007152071 -0.005316701 0.002841885 0.002713575 -0.008736980 0.007048608 -0.002736871 -0.012602627 -0.019697642 0.019920870 -0.002902914 -0.000957330 0.003852971 -0.003048303 -0.003040830 -0.003624583 0.005592215 -0.008338579 0.009570163 -0.002213606 -0.009165681 0.001428291 0.005340996 0.012066443 0.060767433 0.021606930 -0.027866338 0.029151642 -0.039330181 0.005340220 0.009893760 0.007375303 -0.002494411 -0.001949803 0.005365804 0.001791424 0.002049495 -0.003792198 0.004420090 0.001069323 0.001997519 0.000166609 -0.001965740 0.001643450 -0.002647270 0.002781899 -0.000640006 -0.002892467 0.000122285 0.002050121 -0.001615973 -0.003424590 0.001111688 0.066228479 0.018784768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.39426107950 -1087.39440516102 -0.000144081519 -1087.39440527912 -0.000000118100 -1087.39440555377 -0.000000274649 -1087.39429197689 0.000113576878 -1087.39429164820 0.000000328690 -1087.39429210370 -0.000000455498 -1087.39429225218 -0.000000148480 -1087.39429232372 -0.000000071538 -1087.39429232533 -0.000000001614 -1087.39429232538 -0.000000000053 -1087.39429232541 -0.000000000030 -1087.39429232541 0.000000000005 -1087.39429233 13 1.083196670721e+03 -4.430256421199e+03 1.324358298881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 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 -100.712423 -18.834616 -18.791578 -18.753414 -14.045996 -10.058661 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0.642499 0.667083 0.673912 0.710548 0.725628 0.736853 0.745132 0.761093 0.766546 0.791122 0.808718 0.827855 0.832183 0.849382 0.878043 0.898023 0.907257 0.922587 0.935737 0.970663 1.010218 1.030982 1.054483 1.099672 1.132099 1.141113 1.179488 1.188415 1.251203 1.283594 1.420950 1.466107 1.567580 1.654061 1.702852 5.877536 5.904816 5.944327 8.843722 22.256562 22.308414 22.499652 22.507632 22.547019 22.599548 22.641134 22.647560 22.754273 31.466433 41.428370 41.505795 41.539058 217.750364 137.016841 29.116373 29.116687 29.117415 22.045279 15.957016 15.957694 15.955427 15.957421 15.954929 15.954663 15.955035 15.956099 15.955864 21.398231 20.479263 20.497426 20.497677 2.509002 2.624471 2.748572 2.086921 1.887010 2.303535 1.613851 1.894916 1.814497 1.815363 1.477218 1.579110 1.823878 1.667739 1.285359 1.503538 1.598116 1.581949 1.603609 1.962926 1.459677 1.481401 1.638230 2.078668 2.079269 1.523427 1.638285 1.510096 1.593266 1.804453 2.318451 2.383412 2.431747 1.341441 1.800276 1.925730 2.319589 2.280328 1.525444 1.477128 2.676606 1.636077 2.413315 1.811732 1.429367 1.345500 1.488240 1.553458 1.821521 1.561563 1.806474 1.273698 1.676595 1.391033 1.516947 1.309471 1.816293 1.734358 1.272023 1.242266 1.555360 1.321479 1.320204 1.495390 2.225009 1.611855 1.416625 1.910340 2.043389 1.981495 1.623479 1.954724 1.607231 1.910407 1.943551 1.716477 1.649106 1.787549 2.032581 2.229621 2.155308 2.065402 2.671189 1.998190 2.645784 2.738315 2.686173 2.348036 2.126841 2.851032 2.837029 1.930702 2.493510 2.705390 2.802532 2.601394 2.850819 2.592451 2.885141 2.674848 2.900240 2.523699 2.735474 2.544207 2.609946 2.824044 2.720036 2.954236 2.938114 2.967025 2.923159 2.788491 2.998597 3.056140 3.020099 2.982086 2.699066 2.695747 3.108019 2.890616 2.955074 2.965047 2.866456 3.077629 3.479193 4.899487 5.158219 5.140159 16.516921 16.577583 16.509965 34.882852 57.411621 57.414523 57.396821 57.392035 57.406247 57.400701 57.396546 57.388783 57.382852 80.074309 105.853444 105.842677 105.844840 561.975423 1.083196670721D+03 PT1633.300S 2018-01-20T03:32:34.000+01:00 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 Cl O O O N C C C C C C C C C H H H H H H H H 0.031969 -0.178381 -0.435916 -0.155172 -0.328526 0.625459 -0.563872 -0.367357 -0.422749 -0.225753 -0.230375 -0.225367 0.181731 0.080639 0.277346 0.241124 0.244509 0.329647 0.258870 0.235976 0.239267 0.386928 0.00000 -10.05866 -10.02359 -9.98150 -9.95722 -9.94715 -9.93425 -9.93349 -9.93297 -9.92974 -9.19138 -7.01711 -7.00355 -7.00296 -1.03932 -0.96699 -0.95969 -0.86649 -0.82266 -0.77270 -0.72839 -0.68680 -0.67012 -0.61867 -0.57159 -0.55310 -0.55093 -0.51451 -0.47995 -0.45685 -0.44485 -0.43027 -0.42502 -0.41936 -0.39933 -0.39817 -0.38744 -0.36740 -0.36498 -0.35886 -0.34360 -0.33519 -0.32949 -0.30211 -0.29987 -0.27689 -0.25910 -0.25381 -0.23634 -0.23355 -0.22096 -0.10672 -0.06566 -0.06228 -0.02466 0.01599 0.01749 0.06450 0.08192 0.09504 0.09874 0.11465 0.11641 0.11989 0.13249 0.13957 0.14960 0.16294 0.17990 0.19936 0.21094 0.21907 0.23297 0.24893 0.25325 0.25893 0.26669 0.28337 0.30834 0.31487 0.31879 0.32467 0.33013 0.34237 0.34644 0.35298 0.36440 0.37763 0.38188 0.38559 0.39456 0.41039 0.41448 0.42747 0.44606 0.45577 0.46620 0.48637 0.49820 0.52204 0.52633 0.53671 0.57208 0.58261 0.59077 0.59401 0.60398 0.64250 0.66708 0.67391 0.71055 0.72563 0.73685 0.74513 0.76109 0.76655 0.79112 0.80872 0.82786 0.83218 0.84938 0.87804 0.89802 0.90726 0.92259 0.93574 0.97066 1.01022 1.03098 1.05448 1.09967 1.13210 1.14111 1.17949 1.18842 1.25120 1.28359 1.42095 1.46611 1.56758 1.65406 1.70285 5.87754 5.90482 5.94433 8.84372 22.25656 22.30841 22.49965 22.50763 22.54702 22.59955 22.64113 22.64756 22.75427 31.46643 41.42837 41.50580 41.53906 217.75036 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 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 -100.71242 -18.83462 -18.79158 -18.75341 -14.04600 -10.05866 -10.02359 -9.98150 -9.95722 -9.94715 -9.93425 -9.93349 -9.93297 -9.92974 -9.19138 -7.01711 -7.00355 -7.00296 -1.03932 -0.96699 -0.95969 -0.86649 -0.82266 -0.77270 -0.72839 -0.68680 -0.67012 -0.61867 -0.57159 -0.55310 -0.55093 -0.51451 -0.47995 -0.45685 -0.44485 -0.43027 -0.42502 -0.41936 -0.39933 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-0.05035 -0.07002 -0.00002 -0.01121 -0.00569 -0.00253 -0.00460 -0.02824 -0.00720 0.00062 0.00392 -0.00618 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97487 1.00978 1.09073 0.92937 1.79663 1.78961 1.80110 0.22770 0.22846 0.22751 0.84594 0.75470 0.90151 0.84080 0.71713 0.93052 1.13255 0.85913 0.97947 0.85801 1.26465 1.03304 1.06815 0.42942 0.26373 0.33128 1.13235 0.85943 0.95035 0.88551 1.18983 1.11039 1.14916 0.43298 0.35134 0.39406 1.13258 0.85908 0.98509 0.84969 1.06630 1.16762 1.12905 0.23215 0.37169 0.38101 1.15918 0.83113 0.82927 0.69971 0.97597 1.04381 1.08514 0.13707 0.24689 0.34129 1.17437 0.81397 0.75372 0.37145 0.88033 0.86236 0.84803 -0.04223 -0.10770 -0.11334 1.17425 0.81420 0.72693 0.70541 0.79523 0.98484 0.88030 0.02474 0.24674 0.13522 1.17450 0.81380 0.74311 0.74287 0.86019 0.78292 0.88732 0.11023 0.07243 0.13379 1.17441 0.81406 0.75481 0.54774 0.88126 0.85820 0.86764 0.09769 0.17035 0.22810 1.17439 0.81408 0.75545 0.51363 0.86505 0.87720 0.87264 0.02522 0.13688 0.18184 1.17441 0.81416 0.75546 0.51957 0.88368 0.87432 0.84984 0.10333 0.16826 0.08630 1.17443 0.81416 0.75728 0.53422 0.89482 0.85056 0.85528 0.16301 0.06731 0.11376 1.17450 0.81426 0.79440 0.23109 0.85425 0.83177 0.81820 0.09269 0.08733 0.11856 1.17471 0.81390 0.81486 0.26741 0.87469 0.76331 0.78306 0.12592 0.10585 0.15763 0.50154 0.22075 0.51299 0.24665 0.51477 0.24538 0.48300 0.15942 0.51099 0.22973 0.51477 0.24880 0.51435 0.24634 0.46830 0.13628 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 Cl O O O N C C C C C C C C C H H H H H H H H -0.034205 -0.219447 -0.455398 -0.174251 -0.349461 0.559039 -0.487859 -0.321163 -0.394261 -0.216381 -0.229326 -0.224844 0.182956 0.118656 0.277710 0.240365 0.239850 0.357579 0.259280 0.236432 0.239307 0.395421 0.00000 -1.67558202e+00 2.18330517e+00 5.64544705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2589 5.5494 1.4349 7.1410 -90.2777 -89.9415 -83.0982 11.0654 5.1590 -3.1518 -2.5053 -2.1690 4.6743 11.0654 5.1590 -3.1518 -91.8357 71.1578 -9.9038 -11.2327 92.1278 39.3969 1.6676 28.5766 -0.6964 9.1374 -3627.6044 -770.2848 -511.8184 321.5397 45.1930 167.9797 46.0974 82.8813 54.2394 -691.3572 -610.7221 -207.9703 32.9540 66.6689 90.8508 0 -1087.3942923 4.923E-9 1.64E-5 -1.8626011,-1.6126288,3.4752299,8.226871,3.8355817,-2.3432574 C01 [X(C9H8Cl1N1O3)] -1.675582 2.1833052 0.5645447 @ 0.000007261 -0.000013996 0.000004257 0.000012537 -0.000030457 -0.000021393 -0.000004902 0.000031852 0.000002501 0.000013589 -0.000010965 -0.000010685 -0.000063108 -0.000040504 0.000001797 -0.000001992 -0.000011029 0.000002050 0.000047165 0.000011615 0.000041537 0.000016616 0.000025370 -0.000013410 -0.000001408 -0.000003076 -0.000005930 -0.000002743 -0.000004325 0.000007646 -0.000001014 0.000010222 0.000003911 -0.000011502 0.000005332 -0.000001940 0.000000699 0.000025480 0.000017282 -0.000009573 -0.000022741 0.000009182 0.000003323 -0.000001129 -0.000005137 -0.000015891 0.000003926 -0.000005456 -0.000000392 0.000000402 -0.000001392 0.000018187 0.000012121 -0.000012994 0.000004598 0.000005498 0.000002160 -0.000005049 0.000002252 -0.000002389 -0.000000155 0.000012122 0.000000345 -0.000006246 -0.000007969 -0.000011943 205.55419999999992 AuxInfo=1/0/N:11,12,9,10,7,6,8,13,14,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s8;s9;s10s11;s2s5;s3s4s13;s7;s7;s9;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000243933 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:11,12,9,10,7,6,8,13,14,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s8;s9;s10s11;s2s5;s3s4s13;s7;s7;s9;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13638.inp" -scrdir="/scratch/" chk=000243933-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 000243933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000162 0.000050 0.092134 0.034566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.3071556389 164 380 164 55 55 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 22 22 22 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 0 205.55419999999992 AuxInfo=1/0/N:11,12,9,10,7,6,8,13,14,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s8;s9;s10s11;s2s5;s3s4s13;s7;s7;s9;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.920828 0.000000 4.940837 3.610812 0.000000 5.430254 2.915382 2.332137 0.000000 3.364299 2.343581 2.613439 3.622914 0.000000 2.810295 4.198644 4.754622 5.982399 2.482662 0.000000 3.158686 2.886875 4.077028 4.944707 1.474997 1.519885 0.000000 1.825758 4.630091 5.131316 6.237743 3.209575 1.416823 2.579314 0.000000 4.113014 5.410977 5.577919 7.085954 3.497699 1.419326 2.547569 2.418646 0.000000 2.778018 6.028310 6.177263 7.464502 4.502186 2.476745 3.880627 1.407868 2.819880 0.000000 4.629510 6.654179 6.557536 8.195837 4.713321 2.471784 3.856963 2.804194 1.412039 2.447506 0.000000 4.100390 6.913977 6.819332 8.360885 5.121130 2.857602 4.377294 2.432545 2.443623 1.413758 1.413008 0.000000 3.718337 1.261320 2.438527 2.481870 1.377087 3.676169 2.489949 4.165348 4.815579 5.514760 6.026774 6.318517 0.000000 4.631513 2.442506 1.411486 1.239777 2.451147 4.831780 3.850098 5.182319 5.879915 6.406656 6.990132 7.216652 1.543764 0.000000 2.916109 2.427797 4.598513 4.964792 2.076121 2.187101 1.105127 2.850825 3.350042 4.207559 4.562813 4.905131 2.529583 4.043592 0.000000 4.239310 3.395218 4.566397 5.469803 2.123503 2.156714 1.107467 3.461405 2.617576 4.626498 4.024625 4.845797 3.075721 4.390031 1.783463 0.000000 4.978056 5.551044 5.717836 7.237089 3.661539 2.168794 2.728489 3.412572 1.096728 3.916599 2.176898 3.437394 4.967421 6.030248 3.602700 2.340381 0.000000 3.774713 3.232554 2.128005 3.784683 1.023450 2.710980 2.174151 3.389827 3.475034 4.493370 4.557506 4.981693 2.071102 2.545143 2.993628 2.684900 3.637149 0.000000 2.885927 6.570263 6.713806 7.870757 5.250411 3.459331 4.750812 2.172182 3.913557 1.093803 3.444584 2.187006 6.111100 6.905638 4.936373 5.589322 5.010251 5.248819 0.000000 5.724231 7.576997 7.332493 9.079783 5.577143 3.458496 4.724061 3.898939 2.176898 3.441161 1.094770 2.180021 6.925235 7.854540 5.476958 4.696782 2.505753 5.351943 4.353799 0.000000 4.951039 7.979238 7.744825 9.342147 6.183720 3.952568 5.472280 3.424077 3.440143 2.173160 2.183538 1.094987 7.372615 8.209770 5.980163 5.919549 4.347752 5.986849 2.514697 2.520446 0.000000 5.727430 4.393996 0.994582 2.432029 3.607236 5.701475 5.071154 5.999895 6.485620 6.969804 7.397491 7.612778 3.312226 1.986575 5.572968 5.543776 6.622560 3.082229 7.435652 8.142199 8.486809 0.000000 C9H8ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:11,12,9,10,7,6,8,13,14,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s8;s9;s10s11;s2s5;s3s4s13;s7;s7;s9;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1365803 0.3237591 0.2981451 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= 5460 NPrTT= 27812 LenC2= 4916 LenP2D= 16459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.21D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.06410109883 -1086.72919000852 0.334911090314 -1087.24250346006 -0.513313451539 -1087.31489840832 -0.072394948266 -1087.38017387077 -0.065275462449 -1087.39228590956 -0.012112038792 -1087.39398447691 -0.001698567344 -1087.39419758397 -0.000213107068 -1087.39424676360 -0.000049179628 -1087.39424975455 -0.000002990943 -1087.39426089646 -0.000011141912 -1087.39426077970 0.000000116758 -1087.39426106764 -0.000000287941 -1087.39426113801 -0.000000070372 -1087.39426121876 -0.000000080745 -1087.39426122080 -0.000000002043 -1087.39426122099 -0.000000000193 -1087.39426122103 -0.000000000037 -1087.39426122101 0.000000000017 -1087.39426122 19 1.083196881885e+03 -4.430256634120e+03 1.324358335374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789927. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 2.95D+02 6.60D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 9.01D+01 2.29D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 4.85D-01 9.67D-02. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 8.81D-04 2.92D-03. 56 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 2.73D-07 4.60D-05. 10 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 2.17D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 3.57D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.197 24.915 112.391 15.370 -2.707 86.963 282.735 74.957 235.253 55.934 2.048 160.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT887.500S 2018-01-20T03:36:24.000+01:00 -100.71242 -18.83461 -18.79158 -18.75342 -14.04599 -10.05866 -10.02359 -9.98150 -9.95722 -9.94715 -9.93425 -9.93349 -9.93297 -9.92974 -9.19138 -7.01711 -7.00354 -7.00296 -1.03932 -0.96699 -0.95969 -0.86649 -0.82265 -0.77270 -0.72840 -0.68681 -0.67013 -0.61867 -0.57159 -0.55310 -0.55092 -0.51450 -0.47993 -0.45685 -0.44485 -0.43027 -0.42502 -0.41936 -0.39934 -0.39818 -0.38744 -0.36740 -0.36498 -0.35886 -0.34360 -0.33519 -0.32949 -0.30211 -0.29987 -0.27690 -0.25910 -0.25381 -0.23635 -0.23355 -0.22096 -0.10672 -0.06566 -0.06228 -0.02466 0.01599 0.01749 0.06450 0.08192 0.09505 0.09875 0.11466 0.11642 0.11989 0.13248 0.13956 0.14960 0.16294 0.17990 0.19935 0.21096 0.21910 0.23298 0.24893 0.25324 0.25892 0.26672 0.28337 0.30833 0.31488 0.31878 0.32467 0.33012 0.34238 0.34643 0.35302 0.36439 0.37764 0.38189 0.38560 0.39456 0.41039 0.41451 0.42750 0.44602 0.45578 0.46618 0.48635 0.49820 0.52204 0.52633 0.53671 0.57210 0.58261 0.59077 0.59399 0.60397 0.64250 0.66708 0.67387 0.71052 0.72564 0.73684 0.74511 0.76107 0.76656 0.79113 0.80874 0.82785 0.83219 0.84938 0.87803 0.89801 0.90727 0.92259 0.93574 0.97067 1.01016 1.03099 1.05451 1.09968 1.13210 1.14115 1.17949 1.18842 1.25120 1.28359 1.42094 1.46610 1.56757 1.65405 1.70287 5.87749 5.90482 5.94435 8.84372 22.25656 22.30841 22.49965 22.50763 22.54702 22.59955 22.64114 22.64756 22.75427 31.46644 41.42838 41.50579 41.53905 217.75037 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 Cl O O O N C C C C C C C C C H H H H H H H H -0.034198 -0.219441 -0.455389 -0.174255 -0.349549 0.559009 -0.487900 -0.321011 -0.394297 -0.216402 -0.229353 -0.224799 0.183051 0.118647 0.277709 0.240366 0.239842 0.357582 0.259270 0.236424 0.239284 0.395411 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 Cl O O O N C C C C C C C C C -0.034198 -0.219441 -0.059977 -0.174255 0.008032 0.559009 0.030174 -0.321011 -0.154454 0.042867 0.007071 0.014485 0.183051 0.118647 0.00000 -1.90075523e+00 -1.61177018e+00 -1.29709103e+00 1.61197201e+02 2.49152009e+01 1.12391095e+02 1.53699164e+01 -2.70707784e+00 8.69634852e+01 -12.9896 -4.3797 0.0018 0.0020 0.0029 5.6935 24.9249 29.0965 50.5630 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 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 24.9067 28.9367 50.5432 57.3538 132.5920 163.4441 192.6500 234.4666 248.8885 317.4922 353.0279 398.0472 423.9991 444.6753 448.8245 488.5797 540.1624 584.4240 617.0113 630.4449 655.7418 666.8805 728.6591 761.0665 765.5790 790.4273 860.4251 875.8772 947.9598 969.3203 988.7846 1019.9493 1022.5631 1039.5377 1052.5609 1128.8691 1173.0314 1174.9085 1214.4283 1221.7721 1277.6036 1288.4286 1348.3348 1378.1386 1427.7579 1462.3969 1474.3457 1482.7075 1578.3570 1605.4743 1632.7352 1686.1399 2987.0195 3055.0086 3126.7128 3144.2433 3161.8482 3176.3903 3525.5640 3533.9329 9.6679 9.0142 6.1976 12.7871 4.9398 7.1739 6.4762 4.4319 4.8180 6.8639 4.2477 7.6480 4.0146 3.4016 4.2273 4.4685 5.0613 3.6403 1.5300 4.4594 1.4910 2.7607 4.1688 1.2480 11.1587 5.0199 2.1991 1.8719 1.4140 2.2232 1.3397 3.0626 7.3907 2.3236 4.3107 1.5945 1.3962 1.3855 2.0728 1.2631 1.3382 2.0863 1.4965 6.4214 2.1568 2.0981 1.4178 1.4507 6.1437 7.1761 9.9112 10.2989 1.0635 1.0979 1.0883 1.0889 1.0946 1.0998 1.0652 1.0779 0.0035 0.0044 0.0093 0.0248 0.0512 0.1129 0.1416 0.1436 0.1758 0.4077 0.3119 0.7140 0.4252 0.3963 0.5017 0.6285 0.8701 0.7326 0.3432 1.0443 0.3777 0.7234 1.3041 0.4259 3.8534 1.8479 0.9592 0.8461 0.7486 1.2307 0.7717 1.8771 4.5532 1.4794 2.8138 1.1972 1.1320 1.1269 1.8011 1.1109 1.2870 2.0406 1.6029 7.1857 2.5905 2.6437 1.8157 1.8791 9.0176 10.8980 15.5672 17.2515 5.5909 6.0375 6.2689 6.3428 6.4477 6.5379 7.8008 7.9315 5.5177 0.8530 0.7308 1.9334 0.7724 1.2918 1.9049 5.9550 1.0983 5.9096 4.1529 7.8643 3.1548 4.0085 20.0546 0.8355 9.1356 8.5165 205.5709 25.4217 45.5612 65.7608 2.2129 87.0008 1.7152 5.9359 9.7212 6.9325 5.4078 16.0690 0.0645 202.5059 36.2855 32.5938 6.1520 0.2719 19.2319 9.4904 7.4060 18.0842 9.7849 9.9824 2.8147 1.2984 27.6860 59.2169 79.7711 133.1617 7.6003 0.5107 225.0096 214.4054 30.0028 8.2041 5.9386 7.4489 13.9006 12.1258 35.5149 37.7680 17 8 8 8 7 6 6 6 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