Gaussian 09 GINC-KIMIK2031 CBGUSER 000219645 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 137.5233 0 1 AuxInfo=1/0/N:7,6,4,5,9,8,1,3,2/CRV:6.3,9.1/rA:21ClO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s2s3;s1s8;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3925.inp" -scrdir="/scratch/" chk=000219645.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 000219645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 8 5 8 16 5 6 10 11 12 13 7 14 15 17 18 19 9 20 21 1.7728 1.2213 1.4852 1.3844 1.0147 1.5346 1.5342 1.1083 1.109 1.1132 1.1191 1.5267 1.1082 1.1072 1.0962 1.0962 1.0963 1.522 1.109 1.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 5 6 6 10 3 3 3 4 4 12 4 4 4 7 7 14 6 6 6 17 17 18 2 2 3 1 1 1 8 8 20 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 16 16 6 10 11 10 11 11 4 12 13 12 13 13 7 14 15 14 15 15 17 18 19 18 19 19 3 9 9 8 20 21 20 21 21 120.7676 116.5313 122.6224 112.8461 110.0933 108.7014 110.0837 109.6543 105.1669 111.5196 108.6434 108.9052 111.024 109.9611 106.6406 111.5638 109.9008 110.1462 109.6537 109.5472 105.8691 111.7272 111.1927 111.7097 107.3507 107.3139 107.301 122.311 120.5008 117.1755 112.4272 108.9671 108.4451 110.5078 109.0589 107.2813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 16 16 16 5 5 16 16 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 14 14 14 15 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 12 13 4 12 13 2 9 2 9 3 12 13 3 12 13 3 12 13 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 119.6971 -117.6173 -1.8317 -57.1592 65.5264 -178.688 1.2334 -177.477 177.8937 -0.8167 75.5752 -45.736 -163.5106 -47.8534 -169.1646 73.0608 -162.5586 76.1302 -41.6444 178.026 56.1771 -60.0906 -58.5401 179.611 63.3433 56.6986 -65.1503 178.582 59.8276 179.7496 -60.4033 -178.181 -58.2589 61.5882 -62.4011 57.521 177.3681 144.4945 -93.5144 24.1816 -36.7704 85.2207 -157.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3172 LenP2D= 10812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.92D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00184 0.00283 0.00308 0.00408 0.00984 0.01907 0.03358 0.03545 0.03692 0.04296 0.04753 0.04871 0.05318 0.05494 0.05554 0.05745 0.06800 0.08315 0.08561 0.09575 0.11571 0.12293 0.12456 0.13147 0.14586 0.15998 0.16010 0.16018 0.16201 0.18703 0.21304 0.21831 0.22121 0.23458 0.24158 0.25343 0.27625 0.29053 0.29596 0.30062 0.32045 0.32303 0.32409 0.32740 0.32775 0.32788 0.32806 0.32912 0.33870 0.34103 0.34127 0.34318 0.35278 0.45178 0.49337 0.88851 RFO step: Lambda=-4.04084594D-10. 1 2 0.00043647 0.00000011 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.59627 2.40395 2.78693 2.58604 1.93466 2.92297 2.92120 2.09285 2.09591 2.09257 2.08605 2.91795 2.09739 2.09556 2.09019 2.08851 2.09061 2.89326 2.07755 2.07805 2.13303 2.09352 2.05620 1.99041 1.90107 1.88242 1.91824 1.90547 1.86160 1.97701 1.89255 1.86211 1.91909 1.91967 1.89078 1.96354 1.90702 1.91336 1.91135 1.90426 1.86152 1.93584 1.94544 1.93742 1.88199 1.87843 1.88205 2.18124 2.03573 2.06618 2.01273 1.84714 1.84736 1.91479 1.91532 1.92405 1.77938 -2.36849 -0.33529 -1.32952 0.80579 2.83899 0.02068 -3.13139 3.13025 -0.02182 1.11250 -1.00797 -3.08877 -1.03716 3.12555 1.04475 -3.05121 1.11150 -0.96929 3.10745 0.98070 -1.05353 -1.03542 3.12101 1.08679 1.00079 -1.12596 3.12300 1.04548 -3.14042 -1.04199 -3.11341 -1.01612 1.08231 -1.08189 1.01539 3.11383 -3.12160 -1.03857 1.07787 0.02959 2.11262 -2.05412 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00064 -0.00063 -0.00061 -0.00061 -0.00060 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 -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 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00004 0.00002 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00013 0.00013 0.00013 0.00011 0.00010 0.00011 0.00011 0.00011 0.00012 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00009 -0.00011 -0.00008 -0.00010 -0.00011 -0.00008 0.00002 -0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00063 -0.00064 -0.00062 -0.00057 -0.00059 -0.00056 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00018 0.00018 0.00019 0.00015 0.00014 0.00015 0.00015 0.00015 0.00016 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00012 -0.00014 -0.00010 -0.00012 -0.00014 -0.00010 3.59629 2.40394 2.78693 2.58604 1.93466 2.92297 2.92119 2.09285 2.09591 2.09256 2.08606 2.91795 2.09739 2.09557 2.09019 2.08851 2.09061 2.89327 2.07755 2.07805 2.13301 2.09355 2.05619 1.99041 1.90104 1.88243 1.91824 1.90548 1.86160 1.97701 1.89253 1.86214 1.91909 1.91964 1.89079 1.96354 1.90701 1.91336 1.91136 1.90427 1.86152 1.93584 1.94545 1.93743 1.88199 1.87842 1.88205 2.18123 2.03574 2.06617 2.01273 1.84713 1.84734 1.91479 1.91534 1.92407 1.77876 -2.36913 -0.33591 -1.33010 0.80520 2.83842 0.02072 -3.13135 3.13024 -0.02183 1.11247 -1.00798 -3.08877 -1.03717 3.12556 1.04477 -3.05121 1.11152 -0.96927 3.10764 0.98088 -1.05334 -1.03527 3.12115 1.08694 1.00094 -1.12582 3.12316 1.04551 -3.14039 -1.04196 -3.11339 -1.01610 1.08234 -1.08187 1.01542 3.11385 -3.12172 -1.03871 1.07777 0.02947 2.11248 -2.05422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001469 0.000436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767779e-09 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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 8 5 8 16 5 6 10 11 12 13 7 14 15 17 18 19 9 20 21 1.9031 1.2721 1.4748 1.3685 1.0238 1.5468 1.5458 1.1075 1.1091 1.1073 1.1039 1.5441 1.1099 1.1089 1.1061 1.1052 1.1063 1.531 1.0994 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 5 5 5 6 6 10 3 3 3 4 4 12 4 4 4 7 7 14 6 6 6 17 17 18 2 2 3 1 1 1 8 8 20 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 16 16 6 10 11 10 11 11 4 12 13 12 13 13 7 14 15 14 15 15 17 18 19 18 19 19 3 9 9 8 20 21 20 21 21 122.2136 119.9496 117.8114 114.0422 108.9232 107.8546 109.9068 109.1752 106.6621 113.2742 108.4349 106.691 109.9559 109.9888 108.3338 112.5027 109.264 109.6272 109.5121 109.1062 106.6574 110.9156 111.4658 111.006 107.8299 107.6261 107.8333 124.9756 116.6387 118.3832 115.3212 105.8333 105.8462 109.7096 109.7398 110.2399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 16 16 16 5 5 16 16 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 14 14 14 15 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 4 12 13 4 12 13 2 9 2 9 3 12 13 3 12 13 3 12 13 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 1 20 21 1 20 101.9512 -135.7045 -19.2108 -76.1761 46.1682 162.6619 1.1847 -179.4155 179.3502 -1.25 63.7417 -57.7525 -176.9733 -59.4252 179.0806 59.8599 -174.8214 63.6844 -55.5364 178.044 56.1899 -60.3626 -59.325 178.8208 62.2684 57.3412 -64.513 178.9346 59.9016 -179.9328 -59.7015 -178.3851 -58.2195 62.0117 -61.9878 58.1778 178.409 -178.8546 -59.5059 61.7574 1.6955 121.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 137.5233 AuxInfo=1/0/N:7,6,4,5,9,8,1,3,2/CRV:6.3,9.1/rA:21ClO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s2s3;s1s8;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.813397 0.000000 2.996826 2.283762 0.000000 5.353945 3.919563 2.496543 0.000000 4.434714 2.807674 1.485163 1.534591 0.000000 5.558720 5.113266 3.176551 1.534195 2.556741 0.000000 6.833087 6.325921 4.543303 2.531072 3.907898 1.526705 0.000000 2.741855 1.221276 1.384412 3.568320 2.495176 4.480094 5.752788 0.000000 1.772767 2.386357 2.481453 4.786388 3.869808 5.444012 6.651546 1.521965 0.000000 5.331302 3.801337 2.667328 1.108340 2.179918 2.179448 2.772537 3.466540 4.539371 0.000000 6.370891 4.455030 3.422053 1.108971 2.162433 2.174412 2.751535 4.361399 5.697798 1.761076 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0.00004 -0.00013 -0.00034 -0.00082 -0.00140 -0.01530 -0.00339 -0.01702 -0.00269 -0.00525 -0.01086 0.00905 -0.02770 -0.01543 -0.02538 0.02505 0.03668 -0.02688 -0.06025 0.09319 -0.03385 -0.05705 0.02689 0.01262 0.01047 -0.01370 -0.00261 0.01879 -0.03180 -0.16893 -0.06048 0.03873 -0.16320 0.03194 0.44748 0.30107 -0.55025 -0.54988 -0.93970 -0.27147 0.32301 -0.78185 -0.95167 0.40472 -0.40664 1.11398 -0.04557 -0.21754 0.00298 0.06709 -0.01224 -0.14817 0.06446 0.42586 -0.47544 0.38594 -0.69268 0.31397 0.71541 0.13514 -0.66708 0.22446 -0.29944 -0.15710 -0.06878 -0.05537 -0.06606 0.43222 -0.25765 0.25539 -0.43869 -0.12258 0.10416 -0.30528 -0.60540 -0.81261 0.20111 0.05968 -0.43682 -0.52500 -0.16656 -1.08065 0.66297 -1.12191 -0.33123 -0.11210 -0.51592 -0.43308 -1.36721 0.12503 1.47566 -0.56430 -0.76859 -0.31850 0.46345 0.52329 -0.04806 -0.21826 0.05451 -0.10600 -0.22309 0.15003 0.04347 0.03837 0.00659 -0.10600 -0.01784 -0.13144 0.04150 0.00987 0.00021 -0.00568 -0.03083 0.00215 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74381 1.22407 0.97362 1.01223 1.08188 0.91987 1.80283 1.79820 1.78775 0.22756 0.22765 0.22833 0.92140 0.86601 0.73541 0.97899 0.86131 0.61988 1.13244 0.85926 0.97128 0.83671 1.27384 1.08480 1.05285 0.42747 0.25090 0.34590 1.15917 0.83121 0.82569 0.69227 0.97911 0.99955 1.13140 0.14777 0.20017 0.39205 1.17429 0.81424 0.72697 0.60275 0.87747 0.89855 0.88746 0.07002 0.15021 0.14290 1.17432 0.81427 0.72944 0.64874 0.82825 0.85906 0.94114 0.06108 0.12635 0.19073 1.17429 0.81430 0.72642 0.59135 0.87602 0.89620 0.88945 0.08771 0.13830 0.15273 1.17422 0.81435 0.72616 0.67610 0.88792 0.92087 0.91179 0.15724 0.22053 0.20667 1.17449 0.81424 0.79482 0.18384 0.85984 0.87199 0.78089 0.05439 0.03145 0.13819 1.17432 0.81406 0.72859 0.83459 0.95874 0.89160 0.80993 0.24031 0.17963 0.09836 0.51092 0.27771 0.51202 0.28812 0.51164 0.27823 0.50166 0.24035 0.51402 0.28378 0.51673 0.29971 0.49482 0.19681 0.51436 0.27026 0.51482 0.26402 0.51409 0.27072 0.50370 0.21735 0.49964 0.20474 -2.4654 -1.6924 0.1772 2.9956 -62.2986 -66.0659 -64.1318 -4.1155 -2.2065 4.3996 1.8668 -1.9004 0.0336 -4.1155 -2.2065 4.3996 -11.0527 56.7756 -47.5459 -18.6952 15.9675 -21.6524 -10.4632 16.2525 -15.7631 11.7301 -2235.4500 -542.9692 -286.2779 85.2366 -113.7658 95.6474 108.5128 -87.2234 103.5017 -494.7044 -441.3932 -135.1997 57.2507 -32.4675 29.6544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:7,6,4,5,9,8,1,3,2/CRV:6.3,9.1/rA:21ClO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s2s3;s1s8;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.081989 0.000000 3.039959 2.342392 0.000000 5.224086 3.778213 2.523918 0.000000 4.486505 2.891256 1.474778 1.546768 0.000000 5.162423 4.908512 3.122453 1.545832 2.594292 0.000000 6.397478 6.057359 4.549672 2.569238 3.964144 1.544115 0.000000 2.908277 1.272113 1.368473 3.459429 2.489859 4.258766 5.540064 0.000000 1.903063 2.389333 2.491747 4.751657 3.878290 5.239452 6.476860 1.531049 0.000000 5.247416 3.444210 2.771726 1.107488 2.174877 2.186770 2.814846 3.314902 4.546984 0.000000 6.284456 4.448039 3.449251 1.109108 2.162079 2.178531 2.788384 4.339899 5.729940 1.777930 0.000000 4.847716 3.775813 2.105710 2.188111 1.107338 2.834371 4.259562 3.272687 4.526416 3.094750 2.520460 0.000000 5.063339 2.448346 2.080553 2.185959 1.103893 3.537870 4.751250 2.550203 4.065421 2.509117 2.465295 1.792703 0.000000 5.459859 5.471273 3.451262 2.180264 2.812243 1.109892 2.181970 4.748748 5.722583 3.098981 2.536167 2.598915 3.807264 0.000000 4.258427 4.719209 2.811109 2.184242 2.849894 1.108924 2.175994 3.867270 4.570469 2.536133 3.096238 3.189065 3.860939 1.779657 0.000000 2.449312 3.229011 1.023779 2.991364 2.175004 3.076484 4.531207 2.056250 2.611636 3.351116 3.975916 2.461078 2.999862 3.264575 2.506701 0.000000 6.445194 5.903581 4.732134 2.833922 4.290438 2.197073 1.106080 5.495400 6.367870 2.628121 3.147481 4.825528 4.954913 3.107651 2.539194 4.809418 0.000000 6.670765 6.914937 5.216084 3.533803 4.789292 2.203350 1.105194 6.260153 7.034866 3.829744 3.806239 4.956038 5.677227 2.529412 2.522392 4.997649 1.787027 0.000000 7.302785 6.527813 5.145176 2.833832 4.270855 2.198386 1.106303 6.155330 7.247589 3.178130 2.598457 4.462161 4.918592 2.547458 3.104028 5.251261 1.785603 1.787247 0.000000 2.443766 2.698423 3.212542 5.117076 4.508494 5.592562 6.645390 2.165208 1.099394 4.684514 6.110690 5.303347 4.653946 6.238856 4.876201 3.373866 6.355857 7.202997 7.460795 0.000000 2.444125 2.713904 3.193241 5.575775 4.498918 6.161438 7.466940 2.165790 1.099656 5.432958 6.480367 5.030793 4.522302 6.547905 5.548907 3.352632 7.403176 8.042978 8.187311 1.803993 0.000000 1.7522935 0.6299059 0.5043084 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= 120 120 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3180 LenP2D= 10832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.86D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -825.072102821040 -824.937416265472 0.134686555568 -825.199887153277 -0.262470887805 -825.197596021833 0.002291131444 -825.280808423340 -0.083212401508 -825.314487712278 -0.033679288937 -825.315506999937 -0.001019287660 -825.315564615614 -0.000057615677 -825.315565308586 -0.000000692972 -825.315576341599 -0.000011033013 -825.315576108743 0.000000232856 -825.315576472264 -0.000000363521 -825.315576534821 -0.000000062557 -825.315576542316 -0.000000007495 -825.315576542443 -0.000000000128 -825.315576542468 -0.000000000025 -825.315576542460 0.000000000008 -825.315576542 17 8.225842188547e+02 -2.986125156142e+03 8.175410497799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194142. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.69977569e-01 -6.65827837e-01 6.97288961e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000876202 -0.027430730 0.036636889 0.018283292 0.056684064 -0.033886956 -0.005513274 0.011578615 -0.004718943 -0.002284819 0.004155153 -0.001140966 0.008350563 0.007469255 -0.002295349 -0.000315463 0.000228376 0.001299525 -0.004342245 -0.004767913 0.001769498 -0.020140791 -0.043759769 0.027867083 0.013047403 0.014256933 -0.034948473 0.001940607 -0.000116591 0.000942290 -0.001286586 0.000071781 0.002318034 -0.001663757 -0.001224244 -0.002628578 0.001985091 -0.011009178 0.004306644 0.000408291 0.001365281 -0.000068757 0.001003142 -0.001988765 0.000007461 0.004606788 -0.005885320 0.003758138 0.002319587 -0.002752549 -0.005499782 -0.003778889 -0.004165465 0.003187658 -0.002873307 0.005766950 -0.001024782 -0.001136387 0.001919789 0.002942111 -0.009485446 -0.000395672 0.001177256 0.056684064 0.013999614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.329342704413 -825.329391577806 -0.000048873394 -825.329390058653 0.000001519153 -825.329391944137 -0.000001885484 -825.329391964034 -0.000000019896 -825.329391975025 -0.000000010991 -825.329391975307 -0.000000000283 -825.329391975336 -0.000000000029 -825.329391975333 0.000000000003 -825.329391975 9 8.221874963158e+02 -2.979289419397e+03 8.143508777325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29195187. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 O O O O O O O O O O O O O O O O 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 -100.705141 -18.744278 -14.036919 -10.015303 -9.971494 -9.939294 -9.900518 -9.900173 -9.887285 -9.183754 -7.009227 -6.996442 -6.995462 -0.956839 -0.856237 -0.780384 -0.723876 -0.673829 -0.644922 -0.585424 -0.548192 -0.520841 -0.474653 -0.438876 -0.428401 -0.410080 -0.392549 -0.383334 -0.376278 -0.355729 -0.345908 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-0.01081 -0.05852 -0.15043 0.04456 0.01015 -0.06107 -0.33079 0.31183 0.36724 -0.45282 -0.97928 0.55856 0.18270 0.59686 0.11724 0.77666 -0.14097 0.31987 1.30312 0.85980 -0.05062 0.12140 0.14374 0.01346 0.15088 -0.82070 -0.38163 0.26629 0.42778 0.31789 -0.11296 0.39352 -0.33761 -0.27504 0.07316 -0.23937 -0.22475 -0.34629 0.01004 0.02074 0.30645 0.36888 -0.23000 -0.57274 -0.04949 -0.05079 0.37595 -0.15884 0.40667 -0.15754 0.21421 -0.21652 -0.61866 0.11731 0.74643 -0.73127 1.12892 -0.42251 0.34603 -0.27335 0.04631 0.19746 0.45050 -2.12987 0.33099 -0.46691 -0.09845 -0.90909 0.18314 -0.67457 0.37457 0.08986 -0.19734 0.14934 0.16396 0.04829 0.05332 -0.00854 -0.14416 -0.00790 -0.11900 0.00686 0.01279 0.00621 -0.01169 0.00994 -0.00022 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74383 1.22403 0.97411 1.01204 1.08237 0.92762 1.80163 1.79404 1.79162 0.22788 0.22853 0.22867 0.90331 0.80632 0.77639 0.97280 0.82804 0.76532 1.13254 0.85918 0.97488 0.86269 1.22848 1.09086 1.05025 0.43287 0.33230 0.30263 1.15917 0.83118 0.82828 0.68611 1.00713 1.04719 1.05629 0.19549 0.27644 0.25926 1.17431 0.81426 0.72718 0.60578 0.87022 0.88989 0.89396 0.07097 0.12480 0.15962 1.17432 0.81426 0.73195 0.64288 0.82981 0.85470 0.94927 0.06277 0.12628 0.20535 1.17431 0.81432 0.72507 0.60191 0.87536 0.88834 0.88778 0.10153 0.12955 0.15416 1.17426 0.81437 0.72499 0.68703 0.87921 0.91405 0.90726 0.15614 0.21736 0.20945 1.17454 0.81427 0.79492 0.19939 0.84442 0.83245 0.81019 0.09456 0.06461 0.08918 1.17449 0.81401 0.73844 0.81925 0.94507 0.82614 0.81946 0.21048 0.13932 0.16570 0.51161 0.27081 0.51180 0.29042 0.51352 0.27390 0.50829 0.23399 0.51373 0.29399 0.51445 0.28500 0.48644 0.19158 0.51042 0.27537 0.51101 0.27076 0.51045 0.27998 0.50484 0.20112 0.50468 0.20016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C H H H H H H H H H H H H -0.088554 -0.266668 -0.346530 -0.330994 -0.391588 -0.352324 -0.684120 0.281469 -0.652363 0.217579 0.197780 0.212584 0.257720 0.192278 0.200541 0.321982 0.214213 0.218225 0.209566 0.294041 0.295163 0.00000 -7.33654142e-01 -1.80035213e-01 5.86096052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8648 -0.4576 1.4897 2.4302 -60.2575 -66.3432 -65.7821 -2.4917 -0.0376 5.6276 3.8701 -2.2156 -1.6545 -2.4917 -0.0376 5.6276 14.8142 80.5154 -31.5295 -11.3226 23.8558 -13.0485 -8.0042 19.4233 -13.9615 12.5914 -1981.7491 -657.9760 -317.2621 105.2066 -63.7397 127.9019 124.4827 -48.2923 124.9743 -464.8337 -412.1040 -160.5730 64.5204 -27.5588 33.1778 0 -825.329392 6.575E-9 7.936E-6 2.8773294,-1.647215,-1.2301144,-1.8525196,-0.0279886,4.1839493 C01 [X(C6H12Cl1N1O1)] -0.7336541 -0.1800352 0.5860961 @ 0.000007693 -0.000003175 -0.000016953 -0.000005774 0.000010109 0.000009341 -0.000003964 -0.000001183 0.000004933 -0.000004401 0.000001875 0.000009681 0.000001886 -0.000002992 0.000009118 0.000000382 -0.000007744 0.000000588 0.000002324 -0.000006371 0.000001404 -0.000003025 0.000014668 -0.000013463 0.000006320 0.000010936 -0.000017084 -0.000003398 0.000007956 0.000005250 -0.000005429 -0.000000684 0.000015053 -0.000002521 -0.000009741 0.000010421 -0.000006676 0.000004717 0.000013057 0.000003968 -0.000014420 0.000003744 0.000004268 -0.000007974 -0.000004835 0.000005944 -0.000005842 -0.000006444 0.000000401 0.000002294 -0.000002706 0.000004670 -0.000010210 -0.000003654 -0.000001125 -0.000006536 0.000007252 -0.000001955 0.000016147 -0.000015783 0.000000410 0.000008170 -0.000008920 137.5233 AuxInfo=1/0/N:7,6,4,5,9,8,1,3,2/CRV:6.3,9.1/rA:21ClO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s2s3;s1s8;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000219645 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5233 0 1 AuxInfo=1/0/N:7,6,4,5,9,8,1,3,2/CRV:6.3,9.1/rA:21ClO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s2s3;s1s8;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16577.inp" -scrdir="/scratch/" chk=000219645-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 000219645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000169 0.000045 0.038694 0.015672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.629646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.4216674859 122 276 122 40 40 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 21 21 21 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 0 137.5233 AuxInfo=1/0/N:7,6,4,5,9,8,1,3,2/CRV:6.3,9.1/rA:21ClO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s2s3;s1s8;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.081989 0.000000 3.039959 2.342391 0.000000 5.224086 3.778213 2.523918 0.000000 4.486504 2.891255 1.474777 1.546768 0.000000 5.162422 4.908512 3.122453 1.545832 2.594293 0.000000 6.397478 6.057358 4.549672 2.569238 3.964145 1.544115 0.000000 2.908277 1.272113 1.368474 3.459429 2.489859 4.258766 5.540065 0.000000 1.903063 2.389332 2.491747 4.751657 3.878289 5.239451 6.476860 1.531048 0.000000 5.247416 3.444210 2.771726 1.107487 2.174877 2.186770 2.814847 3.314903 4.546984 0.000000 6.284455 4.448038 3.449251 1.109107 2.162079 2.178531 2.788384 4.339899 5.729939 1.777929 0.000000 4.847716 3.775813 2.105709 2.188111 1.107338 2.834371 4.259562 3.272687 4.526416 3.094750 2.520460 0.000000 5.063339 2.448346 2.080553 2.185959 1.103892 3.537870 4.751250 2.550203 4.065420 2.509117 2.465295 1.792703 0.000000 5.459859 5.471272 3.451262 2.180264 2.812244 1.109892 2.181970 4.748748 5.722583 3.098981 2.536168 2.598916 3.807264 0.000000 4.258426 4.719209 2.811109 2.184242 2.849895 1.108925 2.175995 3.867270 4.570468 2.536133 3.096239 3.189065 3.860939 1.779658 0.000000 2.449311 3.229011 1.023779 2.991365 2.175004 3.076484 4.531208 2.056250 2.611635 3.351117 3.975916 2.461079 2.999862 3.264576 2.506701 0.000000 6.445194 5.903580 4.732133 2.833922 4.290437 2.197072 1.106080 5.495400 6.367869 2.628121 3.147481 4.825527 4.954912 3.107650 2.539194 4.809418 0.000000 6.670764 6.914937 5.216084 3.533804 4.789293 2.203349 1.105194 6.260154 7.034865 3.829744 3.806240 4.956038 5.677227 2.529412 2.522392 4.997649 1.787026 0.000000 7.302785 6.527813 5.145175 2.833832 4.270856 2.198386 1.106304 6.155331 7.247589 3.178130 2.598457 4.462161 4.918592 2.547458 3.104029 5.251261 1.785603 1.787247 0.000000 2.443767 2.698423 3.212543 5.117076 4.508494 5.592563 6.645390 2.165208 1.099394 4.684514 6.110690 5.303347 4.653946 6.238857 4.876201 3.373866 6.355857 7.202997 7.460796 0.000000 2.444125 2.713904 3.193242 5.575775 4.498918 6.161438 7.466940 2.165789 1.099657 5.432959 6.480367 5.030793 4.522301 6.547905 5.548906 3.352632 7.403176 8.042978 8.187311 1.803993 0.000000 C6H12ClNO 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 0 137.5233 AuxInfo=1/0/N:7,6,4,5,9,8,1,3,2/CRV:6.3,9.1/rA:21ClO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s2s3;s1s8;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7522935 0.6299060 0.5043084 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= 3403 NPrTT= 16514 LenC2= 3180 LenP2D= 10832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.86D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -825.083189102578 -824.703520575148 0.379668527430 -825.132074855009 -0.428554279861 -825.319579089240 -0.187504234231 -825.326227547669 -0.006648458429 -825.328666867448 -0.002439319779 -825.329153444334 -0.000486576886 -825.329235635608 -0.000082191274 -825.329269416363 -0.000033780756 -825.329272292049 -0.000002875685 -825.329369693307 -0.000097401258 -825.329369792909 -0.000000099602 -825.329369775695 0.000000017214 -825.329369797612 -0.000000021917 -825.329369803372 -0.000000005760 -825.329369803432 -0.000000000060 -825.329369803428 0.000000000004 -825.329369803426 0.000000000002 -825.329369803 18 8.221875413909e+02 -2.979289323567e+03 8.143507448870e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29195391. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29188946. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.97D-15 1.52D-09 XBig12= 1.37D+02 5.66D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.97D-15 1.52D-09 XBig12= 5.87D+01 1.58D+00. 63 vectors produced by pass 2 Test12= 4.97D-15 1.52D-09 XBig12= 4.40D-01 6.73D-02. 63 vectors produced by pass 3 Test12= 4.97D-15 1.52D-09 XBig12= 2.89D-04 2.16D-03. 30 vectors produced by pass 4 Test12= 4.97D-15 1.52D-09 XBig12= 1.63D-08 1.43D-05. 3 vectors produced by pass 5 Test12= 4.97D-15 1.52D-09 XBig12= 1.07D-12 1.21D-07. 1 vectors produced by pass 6 Test12= 4.97D-15 1.52D-09 XBig12= 2.44D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.108 -0.253 91.279 -6.154 -6.429 65.896 126.409 0.228 177.162 -15.844 -29.966 111.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.900S 2017-11-27T20:48:47.000+01:00 -100.70515 -18.74428 -14.03693 -10.01531 -9.97150 -9.93929 -9.90051 -9.90017 -9.88728 -9.18376 -7.00923 -6.99645 -6.99547 -0.95684 -0.85624 -0.78039 -0.72387 -0.67383 -0.64492 -0.58543 -0.54819 -0.52084 -0.47466 -0.43888 -0.42840 -0.41008 -0.39254 -0.38333 -0.37628 -0.35573 -0.34591 -0.33423 -0.32531 -0.30456 -0.29161 -0.28990 -0.27981 -0.26854 -0.22535 -0.21595 -0.04498 -0.03101 0.05926 0.08028 0.08815 0.10251 0.11676 0.12500 0.13590 0.14551 0.14707 0.15537 0.16644 0.17606 0.17826 0.18859 0.19753 0.21033 0.21765 0.23671 0.25445 0.25898 0.26658 0.27645 0.28574 0.29727 0.30485 0.31361 0.34057 0.35015 0.37274 0.39116 0.39680 0.42171 0.46570 0.46623 0.48775 0.49988 0.51467 0.58082 0.59813 0.63898 0.64119 0.68586 0.70094 0.76036 0.78567 0.82631 0.83336 0.85552 0.86804 0.91881 0.94101 0.94718 0.99646 1.01077 1.03777 1.04821 1.06889 1.08451 1.10360 1.11934 1.17575 1.19788 1.21900 1.23402 1.36537 1.42152 1.65573 5.88388 5.90177 5.91682 8.67183 22.36984 22.48341 22.55897 22.57942 22.63485 22.65407 31.46389 41.53598 217.54823 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 Cl O N C C C C C C H H H H H H H H H H H H -0.088570 -0.266664 -0.346578 -0.330982 -0.391326 -0.352390 -0.683977 0.281410 -0.652307 0.217542 0.197757 0.212518 0.257680 0.192261 0.200535 0.321976 0.214179 0.218215 0.209537 0.294038 0.295147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O N C C C C C C -0.088570 -0.266664 -0.024602 0.084317 0.078872 0.040406 -0.042047 0.281410 -0.063122 0.00000 -6.40910776e-01 -5.73912139e-01 4.16954540e-01 9.51083872e+01 -2.53188624e-01 9.12794685e+01 -6.15369412e+00 -6.42905524e+00 6.58956732e+01 -2.6017 -0.0025 -0.0013 0.0019 5.5930 9.9363 20.3431 45.2836 69.8953 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 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 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