Gaussian 09 GINC-KIMIK2099 CBGUSER 000115171 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.60829999999987 0 1 AuxInfo=1/0/N:9,10,7,8,16,17,14,15,18,13,5,6,11,12,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NC3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s3s4s6;s4;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20626.inp" -scrdir="/scratch/" chk=000115171.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000115171 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 11 12 11 12 13 6 7 11 8 12 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 29 18 30 1.7209 1.2201 1.2201 1.3846 1.3846 1.4325 1.3315 1.4849 1.4685 1.485 1.4684 1.5378 1.0964 1.0956 1.5378 1.0964 1.0956 1.5354 1.096 1.0978 1.0959 1.0979 1.3973 1.3971 1.3948 1.0858 1.3948 1.0857 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 12 6 6 7 5 5 8 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 2 2 4 3 3 4 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 13 7 11 11 8 12 12 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 5 5 4 6 6 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 110.0763 124.9628 124.9609 124.7929 108.6177 126.5695 124.7862 108.6257 126.5674 111.1072 108.8976 110.6938 109.4807 109.1889 107.3916 111.1119 108.8952 110.6912 109.4811 109.1827 107.3976 112.2103 109.5078 109.3087 109.9465 108.9263 106.7884 112.2056 109.5149 109.3056 109.942 108.927 106.7933 131.5636 122.0677 106.3351 131.5548 122.0763 106.3346 120.1682 120.1733 119.6585 120.1714 121.8402 117.9656 120.1739 121.8375 117.9665 120.0015 119.2122 120.7852 120.0007 119.2202 120.778 120.0077 119.9981 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 13 13 11 11 13 13 11 11 12 12 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 12 12 12 5 5 8 8 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 4 4 15 15 4 4 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 5 2 5 3 6 3 6 14 15 14 15 8 12 8 12 9 19 20 9 19 20 2 4 2 4 10 21 22 10 21 22 3 4 3 4 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 16 -177.5617 0.3077 2.4559 -179.6747 -177.5402 0.3079 2.4422 -179.7097 29.9983 -150.0294 -149.9815 29.9908 -2.0362 179.5245 179.5018 1.0625 -12.6369 108.0257 -134.1325 165.5482 -73.7892 44.0525 177.2453 -0.8735 -1.182 -179.3008 -12.6238 108.0407 -134.1131 165.5347 -73.8008 44.0454 177.226 -0.8737 -1.1781 -179.2778 41.4126 163.7954 -79.5369 -78.9054 43.4774 160.1451 163.7843 -73.8329 42.8348 41.3973 163.7762 -79.5479 -78.921 43.4579 160.1338 163.7646 -73.8564 42.8195 -57.5699 -179.7061 63.5932 -179.7035 58.1603 -58.5404 63.5997 -58.5365 -175.2372 179.9702 1.7417 -0.0022 -178.2307 -179.9682 1.7781 0.0042 -178.2495 0.0107 -179.6169 178.3068 -1.3208 -0.0148 -179.6276 178.3056 -1.3073 -179.9813 -0.0212 -0.3596 179.6005 179.9833 0.0232 -0.4099 179.63 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8116 LenP2D= 26725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00552 0.00579 0.01257 0.01316 0.01404 0.01493 0.01525 0.01579 0.01795 0.01861 0.02130 0.02144 0.02150 0.02157 0.02157 0.02157 0.02162 0.02198 0.02519 0.02938 0.03822 0.04187 0.04383 0.04841 0.05241 0.05788 0.05926 0.07550 0.08160 0.08161 0.09062 0.09176 0.09194 0.11217 0.12203 0.14130 0.15997 0.16000 0.16005 0.16870 0.18608 0.19683 0.22000 0.23387 0.24350 0.24476 0.24999 0.25000 0.25000 0.25000 0.25000 0.25294 0.27314 0.27932 0.28077 0.28120 0.33078 0.33505 0.33921 0.33934 0.33982 0.33997 0.34083 0.34114 0.34134 0.34167 0.34176 0.35104 0.35159 0.35306 0.35325 0.36276 0.40606 0.42220 0.42582 0.43357 0.46146 0.46163 0.46483 0.47049 0.47569 0.54018 0.91556 0.95352 RFO step: Lambda=-6.02606019D-06. 1 2 3 0.00159446 0.00000302 0.00000000 0.00000292 0.00000172 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.44923 2.37244 2.37244 2.72652 2.72653 2.71317 2.57977 2.83694 2.83425 2.83693 2.83426 2.93522 2.09681 2.09120 2.93521 2.09681 2.09120 2.93236 2.08861 2.09371 2.08861 2.09371 2.68196 2.68196 2.66519 2.06237 2.66519 2.06237 2.65914 2.06654 2.65914 2.06654 1.89572 2.19373 2.19373 2.18084 1.90307 2.19920 2.18085 1.90307 2.19920 1.91457 1.90913 1.92397 1.92962 1.94452 1.84077 1.91457 1.90913 1.92398 1.92961 1.94453 1.84077 1.95341 1.91391 1.90439 1.91965 1.90315 1.86722 1.95341 1.91391 1.90439 1.91965 1.90315 1.86722 2.19998 2.22175 1.86146 2.19998 2.22175 1.86146 2.09641 2.09641 2.09036 2.09678 2.09949 2.08674 2.09678 2.09949 2.08674 2.08023 2.09892 2.10402 2.08023 2.09891 2.10402 2.08063 2.08064 2.12192 -3.14102 0.00033 0.00059 -3.14125 -3.14106 0.00047 0.00051 -3.14114 0.52826 -2.61336 -2.61332 0.52825 -0.02291 3.13082 3.13085 0.00138 -0.24035 1.87891 -2.38784 2.88703 -1.27689 0.73955 3.14026 -0.00109 0.01098 -3.13036 -0.24036 1.87889 -2.38786 2.88706 -1.27688 0.73956 3.14036 -0.00117 0.01105 -3.13048 0.76286 2.89821 -1.34508 -1.34404 0.79131 2.83120 2.89816 -1.24967 0.79022 0.76287 2.89823 -1.34507 -1.34402 0.79133 2.83122 2.89819 -1.24964 0.79025 -1.07235 3.07876 1.03631 3.07877 0.94669 -1.09576 1.03631 -1.09576 -3.13821 -3.13632 -0.01492 0.00529 3.12669 -3.13629 -0.01492 0.00528 3.12665 -0.01045 3.13689 -3.13200 0.01534 -0.01047 3.13687 -3.13199 0.01535 -3.13635 0.00521 -0.00052 3.14104 -3.13637 0.00526 -0.00053 3.14110 -0.00035 -0.00066 -0.00066 -0.00056 -0.00056 0.00006 -0.00006 -0.00005 0.00011 -0.00005 0.00011 -0.00003 -0.00005 -0.00007 -0.00003 -0.00005 -0.00007 0.00006 -0.00001 0.00004 -0.00001 0.00004 -0.00013 -0.00014 0.00001 0.00002 0.00002 0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00017 -0.00008 -0.00008 -0.00001 -0.00012 0.00014 -0.00002 -0.00012 0.00014 0.00005 -0.00003 0.00002 -0.00008 -0.00003 0.00006 0.00005 -0.00003 0.00002 -0.00008 -0.00003 0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00012 -0.00016 0.00004 0.00012 -0.00016 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00007 -0.00010 0.00002 0.00007 -0.00010 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00003 0.00003 -0.00006 0.00023 -0.00005 0.00023 -0.00005 0.00023 -0.00006 0.00023 -0.00006 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00013 -0.00013 -0.00019 0.00003 -0.00005 0.00002 0.00010 0.00002 0.00009 -0.00013 0.00015 -0.00019 0.00009 0.00003 -0.00005 0.00002 0.00010 0.00002 0.00009 -0.00013 0.00016 -0.00019 0.00010 0.00000 -0.00003 -0.00003 0.00005 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00315 0.00028 0.00028 -0.00068 -0.00068 0.00104 0.00017 -0.00009 0.00133 -0.00009 0.00132 0.00051 0.00005 0.00013 0.00051 0.00005 0.00013 -0.00001 0.00024 0.00008 0.00024 0.00008 0.00006 0.00006 -0.00004 -0.00006 -0.00004 -0.00006 0.00051 0.00027 0.00051 0.00027 0.00037 -0.00018 -0.00018 0.00022 -0.00030 0.00010 0.00022 -0.00030 0.00009 -0.00016 0.00011 0.00025 0.00000 -0.00011 -0.00008 -0.00016 0.00011 0.00024 0.00000 -0.00011 -0.00008 0.00029 -0.00018 -0.00010 -0.00042 0.00033 0.00008 0.00029 -0.00019 -0.00010 -0.00042 0.00033 0.00008 -0.00003 -0.00012 0.00010 -0.00003 -0.00012 0.00010 0.00017 0.00017 -0.00034 0.00000 0.00043 -0.00044 0.00001 0.00043 -0.00044 0.00097 -0.00057 -0.00039 0.00097 -0.00057 -0.00039 0.00081 0.00080 -0.00161 0.00472 -0.00111 0.00472 -0.00110 0.00475 -0.00118 0.00474 -0.00119 -0.00082 -0.00080 -0.00081 -0.00080 -0.00013 -0.00205 -0.00206 -0.00398 0.00032 0.00029 0.00040 0.00257 0.00254 0.00265 -0.00269 0.00323 -0.00464 0.00128 0.00032 0.00029 0.00040 0.00257 0.00254 0.00265 -0.00275 0.00328 -0.00470 0.00133 -0.00056 -0.00103 -0.00110 -0.00059 -0.00106 -0.00113 -0.00043 -0.00090 -0.00097 -0.00056 -0.00103 -0.00110 -0.00060 -0.00106 -0.00113 -0.00044 -0.00090 -0.00097 0.00064 0.00097 0.00093 0.00097 0.00130 0.00125 0.00092 0.00126 0.00121 -0.00001 -0.00046 -0.00002 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0.00087 0.00091 0.00084 0.00088 0.00081 0.00089 0.00084 0.00093 -0.00168 -0.00100 -0.00174 -0.00106 -0.00165 -0.00097 -0.00175 -0.00107 0.00082 0.00086 0.00014 0.00018 0.00085 0.00080 0.00016 0.00012 3.44659 2.37173 2.37173 2.72478 2.72479 2.71330 2.57965 2.83661 2.83480 2.83661 2.83480 2.93527 2.09664 2.09096 2.93527 2.09664 2.09096 2.93246 2.08856 2.09379 2.08856 2.09379 2.68148 2.68148 2.66511 2.06246 2.66511 2.06246 2.65942 2.06657 2.65942 2.06657 1.89651 2.19334 2.19334 2.18086 1.90273 2.19954 2.18086 1.90273 2.19954 1.91512 1.90872 1.92433 1.92895 1.94396 1.84148 1.91512 1.90872 1.92434 1.92895 1.94396 1.84148 1.95388 1.91332 1.90495 1.91919 1.90339 1.86699 1.95388 1.91332 1.90496 1.91918 1.90339 1.86698 2.20066 2.22109 1.86140 2.20066 2.22109 1.86140 2.09636 2.09635 2.09047 2.09674 2.10017 2.08610 2.09674 2.10017 2.08610 2.08060 2.09844 2.10414 2.08060 2.09843 2.10414 2.08103 2.08103 2.12112 -3.13438 -0.00069 0.00721 3.14090 -3.13436 -0.00075 0.00723 3.14084 0.52815 -2.61344 -2.61344 0.52816 -0.02317 3.12875 3.12876 -0.00251 -0.23969 1.87882 -2.38709 2.88981 -1.27485 0.74242 3.13561 0.00203 0.00449 -3.12908 -0.23970 1.87882 -2.38710 2.88982 -1.27484 0.74243 3.13555 0.00207 0.00443 -3.12906 0.76134 2.89600 -1.34759 -1.34499 0.78968 2.82927 2.89711 -1.25141 0.78818 0.76134 2.89600 -1.34758 -1.34498 0.78968 2.82928 2.89712 -1.25141 0.78819 -1.07005 3.08182 1.03979 3.08183 0.95051 -1.09153 1.03978 -1.09153 -3.13357 -3.13546 -0.01401 0.00613 3.12757 -3.13547 -0.01402 0.00613 3.12758 -0.01213 3.13589 -3.13373 0.01428 -0.01212 3.13589 -3.13373 0.01428 -3.13553 0.00607 -0.00038 3.14122 -3.13552 0.00606 -0.00037 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000658 0.000120 0.007064 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058754e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 11 12 11 12 13 6 7 11 8 12 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 29 18 30 1.8253 1.2554 1.2554 1.4428 1.4428 1.4357 1.3652 1.5012 1.4998 1.5012 1.4998 1.5533 1.1096 1.1066 1.5532 1.1096 1.1066 1.5517 1.1052 1.1079 1.1052 1.1079 1.4192 1.4192 1.4104 1.0914 1.4104 1.0914 1.4072 1.0936 1.4072 1.0936 -DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 12 6 6 7 5 5 8 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 2 2 4 3 3 4 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 13 7 11 11 8 12 12 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 5 5 4 6 6 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 108.6169 125.6916 125.6915 124.9532 109.038 126.0048 124.9532 109.0378 126.005 109.6969 109.3853 110.2353 110.5589 111.413 105.4684 109.6968 109.385 110.2359 110.5587 111.4131 105.4681 111.9222 109.6588 109.1136 109.9877 109.0424 106.9839 111.9222 109.659 109.1136 109.9879 109.0423 106.9837 126.0495 127.2967 106.6538 126.0495 127.2969 106.6536 120.1156 120.1157 119.7687 120.1367 120.2918 119.5615 120.1366 120.2919 119.5615 119.1885 120.2593 120.5514 119.1885 120.259 120.5517 119.2114 119.2117 121.5769 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 13 13 11 11 13 13 11 11 12 12 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 12 12 12 5 5 8 8 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 4 4 15 15 4 4 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 5 2 5 3 6 3 6 14 15 14 15 8 12 8 12 9 19 20 9 19 20 2 4 2 4 10 21 22 10 21 22 3 4 3 4 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 -179.9672 0.0188 0.0337 180.0198 -179.9697 0.0267 0.0294 180.0258 30.267 -149.7344 -149.7319 30.2667 -1.3124 179.3826 179.3843 0.0792 -13.7712 107.6534 -136.8129 165.4148 -73.1607 42.373 179.9235 -0.0623 0.6293 -179.3565 -13.7718 107.6523 -136.8141 165.4161 -73.1597 42.3739 179.9292 -0.0671 0.6333 -179.3631 43.7086 166.0552 -77.0675 -77.0081 45.3385 162.2158 166.0524 -71.601 45.2763 43.7093 166.0561 -77.0667 -77.0069 45.3399 162.217 166.0539 -71.5993 45.2779 -61.441 176.4001 59.3763 176.4003 54.2414 -62.7823 59.3764 -62.7825 -179.8062 -179.6982 -0.855 0.3032 179.1463 -179.696 -0.8547 0.3026 179.1439 -0.5986 179.7306 -179.4502 0.879 -0.5997 179.7292 -179.4496 0.8794 -179.6996 0.2984 -0.0299 179.9682 -179.7005 0.3014 -0.0304 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:9,10,7,8,16,17,14,15,18,13,5,6,11,12,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NC3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s3s4s6;s4;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.862559 0.000000 6.861537 4.642028 0.000000 5.947900 2.376356 2.376285 0.000000 8.160139 2.355293 3.424326 2.284112 0.000000 8.159865 3.424236 2.355329 2.284031 1.331458 0.000000 9.473974 3.005232 4.804035 3.725393 1.484932 2.496826 0.000000 9.473571 4.804009 3.005334 3.725397 2.496834 1.485024 3.026318 0.000000 10.627896 4.464974 5.131737 4.714941 2.492881 2.832625 1.537786 2.550904 0.000000 10.627533 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0.000000 10.826686 5.265042 4.615348 4.791887 2.844379 2.497625 2.572974 1.553248 1.551741 0.000000 7.010584 1.255443 3.557658 1.442810 1.499822 2.334281 2.674025 3.792257 3.936015 4.321309 0.000000 7.010577 3.557661 1.255441 1.442817 2.334280 1.499825 3.792259 2.674027 4.321310 3.936017 2.343618 0.000000 4.634436 3.023041 3.023045 1.435749 3.757815 3.757819 5.161606 5.161611 6.213025 6.213046 2.561291 2.561295 0.000000 4.109974 2.970510 4.341539 2.473937 4.466554 4.779801 5.693517 6.239171 6.958533 7.097181 3.055010 3.781931 1.419230 0.000000 4.109976 4.341543 2.970496 2.473942 4.779786 4.466540 6.239143 5.693488 7.097124 6.958517 3.781938 3.055015 1.419235 2.455313 0.000000 2.796173 4.256774 5.308493 3.764196 5.862369 6.105232 7.092064 7.538672 8.354579 8.471475 4.443827 4.973412 2.452187 1.410359 2.832005 0.000000 2.796177 5.308505 4.256754 3.764199 6.105221 5.862357 7.538652 7.092038 8.471423 8.354570 4.973422 4.443825 2.452189 2.832005 1.410359 2.456397 0.000000 1.825254 5.255124 5.255112 4.244931 6.540204 6.540204 7.887201 7.887200 9.007050 9.007075 5.219930 5.219926 2.809183 2.430003 2.430002 1.407156 1.407155 0.000000 9.947172 3.340550 5.494742 4.258378 2.142591 3.176318 1.109585 3.688116 2.203229 2.973359 3.066109 4.340088 5.531188 5.858742 6.730262 7.251488 7.972740 8.179153 0.000000 9.755022 3.001218 5.616342 4.183360 2.151169 3.336509 1.106615 3.995794 2.211842 3.527978 2.887513 4.416739 5.405095 5.822467 6.497892 7.169872 7.731698 8.003788 1.763730 0.000000 9.947079 5.494704 3.340522 4.258339 3.176308 2.142586 3.688102 1.109585 2.973345 2.203225 4.340070 3.066102 5.531125 6.730219 5.858638 7.972682 7.251379 8.179066 4.480816 4.411460 0.000000 9.755087 5.616374 3.001261 4.183406 3.336521 2.151176 3.995807 1.106616 3.527981 2.211843 4.416757 2.887531 5.405161 6.497978 5.822500 7.731782 7.169911 8.003858 4.411494 4.979610 1.763728 0.000000 11.789441 5.326921 6.331604 5.789029 3.441883 3.902317 2.188430 3.527011 1.105245 2.191333 4.813986 5.383332 7.197716 7.840274 8.146449 9.244116 9.506304 9.976295 2.449583 2.625345 3.924893 4.372254 0.000000 10.910657 4.899710 5.349934 4.976660 2.880541 3.102516 2.183373 2.802030 1.107943 2.181124 4.212164 4.475274 6.357015 7.210369 7.101108 8.565156 8.475646 9.107498 3.092368 2.453987 2.777956 3.860496 1.778903 0.000000 11.789449 6.331605 5.326932 5.789037 3.902320 3.441883 3.527014 2.188431 2.191335 1.105246 5.383333 4.813990 7.197727 8.146497 7.840241 9.506346 9.244088 9.976304 3.924905 4.372254 2.449589 2.625337 2.494107 2.535631 0.000000 10.910760 5.349960 4.899747 4.976700 3.102507 2.880530 2.802029 2.183371 2.181123 1.107943 4.475273 4.212167 6.357089 7.101224 7.210412 8.475766 8.565215 9.107597 2.777970 3.860496 3.092367 2.453996 2.535626 3.092210 1.778901 0.000000 4.963872 2.374634 4.845622 2.706777 4.194311 4.769358 5.227123 6.237883 6.615119 6.874020 2.773945 4.066879 2.183532 1.091358 3.446673 2.167702 3.923310 3.418477 5.232908 5.311972 6.844320 6.563127 7.393983 6.975646 7.961947 6.780423 0.000000 4.963875 4.845628 2.374603 2.706784 4.769332 4.194280 6.237837 5.227064 6.873938 6.615065 4.066892 2.773950 2.183535 3.446672 1.091358 3.923309 2.167701 3.418475 6.844334 6.563033 5.232779 5.311964 7.961869 6.780291 7.393911 6.975643 4.353300 0.000000 2.927207 4.709727 6.322797 4.648096 6.570706 6.950954 7.685344 8.403781 9.038098 9.228519 5.117882 5.917363 3.444927 2.177016 3.925555 1.093568 3.445479 2.177241 7.732083 7.702407 8.900068 8.610302 9.860300 9.305683 10.291899 9.159506 2.499899 5.016850 0.000000 2.927219 6.322812 4.709690 4.648097 6.950934 6.570680 8.403748 7.685294 9.228445 9.038063 5.917376 5.117874 3.444928 3.925555 2.177013 3.445481 1.093568 2.177244 8.900111 8.610209 7.731950 7.702416 10.291833 9.159365 9.860242 9.305715 5.016851 2.499893 4.345975 0.000000 1.2134175 0.1628545 0.1461483 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8062 LenP2D= 26472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1204.51821958613 -1204.40822648232 0.109993103809 -1204.79989974077 -0.391673258445 -1204.84748604423 -0.047586303465 -1204.89656781484 -0.049081770607 -1204.90050471350 -0.003936898660 -1204.90099367300 -0.000488959503 -1204.90101309291 -0.000019419911 -1204.90101650873 -0.000003415819 -1204.90125389287 -0.000237384139 -1204.90125373536 0.000000157508 -1204.90125385963 -0.000000124266 -1204.90125426274 -0.000000403110 -1204.90125428416 -0.000000021422 -1204.90125428643 -0.000000002266 -1204.90125428662 -0.000000000190 -1204.90125428665 -0.000000000030 -1204.90125428666 -0.000000000010 -1204.90125429 18 1.201378219346e+03 -5.516287186910e+03 1.766455787630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882433. IVT= 156410 IEndB= 156410 NGot= 2818572288 MDV= 2563521548 LenX= 2563521548 LenY= 2563476163 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56731298e+00 3.95002887e-05 -3.84208133e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045978536 -0.000002165 -0.000019891 0.031897268 -0.052276662 0.004696968 0.031878144 0.052245112 -0.004681331 0.058045411 -0.000028283 0.000034332 -0.019030792 -0.014898345 0.002783357 -0.019154596 0.014933222 -0.002799595 -0.002992292 -0.002629359 0.001307955 -0.002974817 0.002583734 -0.001275203 -0.000920001 0.002376221 0.000836538 -0.000874931 -0.002414666 -0.000871451 -0.039417074 0.008207021 0.000483405 -0.039359799 -0.008170532 -0.000513169 -0.012795628 -0.000073927 -0.000052290 -0.000435921 -0.010127022 -0.008655062 -0.000380133 0.010184801 0.008666229 0.002647486 -0.008122976 -0.003102056 0.002677363 0.008046373 0.003139393 -0.028036321 0.000059607 -0.000009632 -0.000176609 -0.006844733 -0.005396678 0.002896414 -0.007299000 0.001898838 -0.000181489 0.006851706 0.005393855 0.002907843 0.007335936 -0.001922293 -0.005087214 -0.003402919 -0.000840604 0.000007921 0.001438650 0.006617984 -0.005090536 0.003419441 0.000833557 0.000005778 -0.001428159 -0.006572788 -0.004596870 -0.002850340 0.000519143 -0.004609120 0.002880557 -0.000497864 0.003591239 -0.003289772 -0.001533168 0.003580742 0.003296480 0.001531521 0.058045411 0.014731988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1204.92405505956 -1204.92418701500 -0.000131955444 -1204.92418391021 0.000003104796 -1204.92418956127 -0.000005651062 -1204.92418961501 -0.000000053745 -1204.92418966632 -0.000000051309 -1204.92418966879 -0.000000002466 -1204.92418966900 -0.000000000209 -1204.92418966901 -0.000000000015 -1204.92418966904 -0.000000000025 -1204.92418966905 -0.000000000015 -1204.92418967 11 1.199993921907e+03 -5.466765835282e+03 1.742591979227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882433. IVT= 156410 IEndB= 156410 NGot= 2818572288 MDV= 2563521548 LenX= 2563521548 LenY= 2563476163 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701884 -18.783502 -18.783500 -14.070438 -10.037640 -10.037620 -9.968802 -9.968228 -9.948582 -9.948103 -9.925179 -9.925175 -9.924139 -9.924121 -9.921491 -9.921473 -9.915967 -9.915887 -9.180887 -7.006630 -6.992940 -6.992588 -0.998109 -0.982268 -0.898784 -0.816156 -0.799093 -0.763594 -0.726663 -0.705873 -0.695944 -0.671889 -0.619025 -0.609657 -0.579447 -0.564230 -0.552202 -0.523200 -0.503918 -0.480508 -0.447989 -0.440442 -0.436241 -0.425531 -0.413296 -0.407217 -0.405506 -0.397753 -0.388076 -0.387861 -0.380042 -0.373868 -0.363714 -0.362443 -0.351779 -0.344494 -0.330077 -0.310385 -0.307300 -0.306203 -0.304834 -0.268999 -0.267804 -0.255027 -0.254920 -0.239959 -0.233102 -0.209772 -0.138010 -0.058690 -0.051899 -0.013761 -0.001728 0.011967 0.071233 0.085764 0.087237 0.087732 0.095290 0.097450 0.115158 0.126583 0.131507 0.139495 0.141993 0.147924 0.150155 0.155908 0.162670 0.169000 0.171068 0.180533 0.188188 0.195734 0.205862 0.212391 0.212934 0.227074 0.230277 0.243658 0.244872 0.258804 0.270410 0.271208 0.277322 0.281979 0.295367 0.302400 0.303965 0.318167 0.326190 0.329247 0.334570 0.345063 0.346475 0.351007 0.354632 0.372547 0.374009 0.381670 0.386975 0.389485 0.394467 0.402251 0.418175 0.420890 0.422904 0.431503 0.437852 0.450835 0.458484 0.467496 0.488125 0.492505 0.496850 0.500715 0.505637 0.516255 0.532817 0.576007 0.580179 0.588952 0.599568 0.610792 0.616918 0.656257 0.676902 0.678483 0.687466 0.692800 0.727926 0.746607 0.760831 0.766039 0.785074 0.796356 0.838318 0.847726 0.870368 0.890053 0.900250 0.902739 0.943533 0.948500 0.950837 0.964833 0.966430 0.978818 0.995144 1.032320 1.042488 1.066087 1.069219 1.074214 1.100839 1.104359 1.119986 1.139035 1.177796 1.193686 1.210865 1.234132 1.253284 1.338107 1.384114 1.419204 1.421982 1.469994 1.658402 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08772 0.92798 1.78175 1.80318 1.80262 0.22893 0.22737 0.22780 0.65609 0.92774 0.91652 0.56473 0.97304 0.98051 1.13255 0.85911 0.98021 0.85698 1.31117 1.06997 0.98463 0.40192 0.22926 0.35741 1.13255 0.85911 0.98021 0.85698 1.31115 1.06999 0.98463 0.40191 0.22927 0.35741 1.15920 0.83097 0.81936 0.75525 0.96604 0.96920 1.14752 0.14609 0.10398 0.45711 1.17438 0.81374 0.74961 0.50526 0.89607 0.93209 0.75749 -0.05776 -0.12978 0.22281 1.17438 0.81374 0.74961 0.50526 0.89607 0.93209 0.75749 -0.05777 -0.12977 0.22281 1.17423 0.81422 0.72284 0.64702 0.85289 0.90442 0.93049 0.07892 0.14960 0.21920 1.17423 0.81422 0.72284 0.64702 0.85289 0.90442 0.93049 0.07892 0.14960 0.21920 1.17429 0.81428 0.72188 0.63390 0.88340 0.86786 0.90311 0.15930 0.08987 0.16786 1.17429 0.81428 0.72188 0.63390 0.88340 0.86786 0.90311 0.15929 0.08989 0.16786 1.17456 0.81384 0.79188 0.27033 0.90414 0.84460 0.72985 0.14041 0.10396 0.16454 1.17456 0.81384 0.79188 0.27033 0.90415 0.84459 0.72985 0.14041 0.10397 0.16454 1.17436 0.81415 0.76219 0.30672 0.79237 0.93983 0.84818 -0.11917 -0.13082 0.11626 1.17436 0.81407 0.75394 0.54856 0.92036 0.91049 0.79024 0.04469 0.16174 0.22095 1.17436 0.81407 0.75394 0.54856 0.92036 0.91049 0.79023 0.04470 0.16174 0.22094 1.17437 0.81408 0.75282 0.53183 0.91862 0.89942 0.80075 0.01954 0.09894 0.19983 1.17437 0.81408 0.75282 0.53183 0.91862 0.89942 0.80076 0.01954 0.09892 0.19985 1.17450 0.81399 0.75059 0.65149 0.74738 0.93169 0.85357 -0.04485 0.03230 0.20296 0.50761 0.25425 0.50800 0.23960 0.50761 0.25425 0.50800 0.23960 0.51417 0.26624 0.51267 0.27379 0.51417 0.26624 0.51267 0.27379 0.51025 0.20972 0.51025 0.20972 0.51117 0.23250 0.51117 0.23250 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.058819 -0.183209 -0.183209 -0.354732 0.136091 0.136099 -0.493809 -0.493811 -0.415763 -0.415763 0.061892 0.061890 0.495935 -0.339399 -0.339404 -0.210220 -0.210220 -0.113638 0.238147 0.252404 0.238148 0.252403 0.219585 0.213540 0.219585 0.213539 0.280034 0.280034 0.256334 0.256334 0.00000 -2.14591323e+00 1.13977651e-04 -1.46130441e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4544 0.0003 -0.0004 5.4544 -104.9276 -117.5427 -110.0041 -0.0010 0.0010 5.5730 5.8973 -6.7179 0.8207 -0.0010 0.0010 5.5730 -258.5265 0.0021 0.0446 -26.2811 0.0061 0.0056 -41.8679 0.0006 0.0169 12.2586 -8156.7202 -1155.0128 -212.2825 0.1555 -0.2323 0.1248 17.5396 -0.2377 -11.9905 -1390.0955 -1361.3063 -198.8461 43.7291 -0.0779 0.0507 0 -1204.9241897 3.609E-9 2.826E-4 4.3844623,-4.9946021,0.6101398,-0.0007599,0.0007489,4.1433601 C01 [X(C14H12Cl1N1O2)] -2.1459132 0.000114 -0.0001461 @ -0.000345079 0.000000120 0.000000364 -0.000317506 0.000618525 0.000365577 -0.000317121 -0.000617937 -0.000372528 -0.000916165 0.000001952 -0.000005918 -0.000177014 -0.000099448 0.000356393 -0.000174160 0.000099133 -0.000363131 0.000111916 -0.000070392 0.000130071 0.000111247 0.000071666 -0.000129817 0.000029013 -0.000056921 0.000014565 0.000028057 0.000056994 -0.000015256 0.000904177 -0.000170328 -0.001083106 0.000903152 0.000168346 0.001104331 0.000262123 0.000002454 -0.000001201 -0.000171972 0.000169179 0.000087276 -0.000174093 -0.000171431 -0.000089503 0.000009408 -0.000064308 0.000013373 0.000009125 0.000064086 -0.000010666 0.000427286 0.000000314 -0.000002477 -0.000007728 0.000112815 0.000002014 -0.000061886 0.000096184 0.000007710 -0.000007784 -0.000112613 -0.000001883 -0.000061528 -0.000097259 -0.000007516 0.000025007 -0.000005077 -0.000031994 -0.000080837 0.000003106 0.000044397 0.000025541 0.000004764 0.000032349 -0.000080698 -0.000003170 -0.000044557 0.000059312 -0.000034061 -0.000072357 0.000059075 0.000034009 0.000072938 -0.000035644 -0.000029230 0.000027722 -0.000035223 0.000028526 -0.000027171 249.60829999999987 AuxInfo=1/0/N:9,10,7,8,16,17,14,15,18,13,5,6,11,12,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NC3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s3s4s6;s4;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000115171 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:9,10,7,8,16,17,14,15,18,13,5,6,11,12,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NC3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s3s4s6;s4;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1718.inp" -scrdir="/scratch/" chk=000115171-Freq.chk nprocshared=8 mem=21GB #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 000115171 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001106 0.000284 0.007992 0.002342 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.131348e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.2557349479 212 492 212 68 68 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:9,10,7,8,16,17,14,15,18,13,5,6,11,12,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NC3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s3s4s6;s4;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.934052 0.000000 6.934033 4.728079 0.000000 6.070185 2.406191 2.406196 0.000000 8.357661 2.471338 3.544300 2.360401 0.000000 8.357660 3.544301 2.471341 2.360406 1.365153 0.000000 9.683783 3.150478 4.951080 3.815692 1.501242 2.542759 0.000000 9.683780 4.951079 3.150485 3.815697 2.542759 1.501240 3.085425 0.000000 10.826661 4.615335 5.265038 4.791875 2.497630 2.844381 1.553250 2.572972 0.000000 10.826685 5.265042 4.615347 4.791887 2.844379 2.497625 2.572974 1.553247 1.551741 0.000000 7.010584 1.255443 3.557658 1.442810 1.499822 2.334280 2.674025 3.792257 3.936016 4.321309 0.000000 7.010576 3.557661 1.255441 1.442817 2.334281 1.499825 3.792259 2.674028 4.321311 3.936018 2.343617 0.000000 4.634436 3.023041 3.023045 1.435749 3.757815 3.757819 5.161606 5.161612 6.213026 6.213046 2.561291 2.561295 0.000000 4.109974 2.970511 4.341539 2.473937 4.466554 4.779801 5.693517 6.239171 6.958534 7.097181 3.055010 3.781931 1.419230 0.000000 4.109976 4.341544 2.970497 2.473942 4.779786 4.466540 6.239144 5.693489 7.097125 6.958516 3.781939 3.055014 1.419235 2.455313 0.000000 2.796173 4.256775 5.308494 3.764196 5.862369 6.105232 7.092065 7.538673 8.354580 8.471476 4.443828 4.973413 2.452187 1.410359 2.832006 0.000000 2.796177 5.308505 4.256754 3.764198 6.105220 5.862356 7.538652 7.092039 8.471423 8.354569 4.973422 4.443824 2.452188 2.832005 1.410358 2.456397 0.000000 1.825254 5.255124 5.255112 4.244931 6.540203 6.540204 7.887200 7.887200 9.007050 9.007074 5.219930 5.219926 2.809182 2.430002 2.430002 1.407156 1.407155 0.000000 9.947172 3.340550 5.494742 4.258378 2.142591 3.176318 1.109585 3.688116 2.203230 2.973359 3.066109 4.340089 5.531188 5.858743 6.730262 7.251488 7.972740 8.179153 0.000000 9.755022 3.001218 5.616342 4.183360 2.151169 3.336508 1.106615 3.995794 2.211842 3.527978 2.887513 4.416739 5.405095 5.822467 6.497892 7.169873 7.731698 8.003788 1.763730 0.000000 9.947079 5.494704 3.340522 4.258339 3.176308 2.142586 3.688101 1.109584 2.973345 2.203225 4.340069 3.066102 5.531125 6.730219 5.858638 7.972682 7.251378 8.179066 4.480815 4.411459 0.000000 9.755087 5.616373 3.001260 4.183406 3.336520 2.151176 3.995807 1.106616 3.527980 2.211842 4.416756 2.887531 5.405161 6.497978 5.822500 7.731782 7.169910 8.003857 4.411493 4.979609 1.763728 0.000000 11.789441 5.326922 6.331604 5.789029 3.441884 3.902317 2.188431 3.527010 1.105245 2.191334 4.813987 5.383333 7.197717 7.840274 8.146449 9.244116 9.506304 9.976295 2.449583 2.625345 3.924893 4.372253 0.000000 10.910657 4.899710 5.349934 4.976659 2.880542 3.102515 2.183373 2.802029 1.107943 2.181124 4.212164 4.475274 6.357015 7.210369 7.101108 8.565157 8.475645 9.107497 3.092368 2.453986 2.777955 3.860495 1.778903 0.000000 11.789449 6.331605 5.326931 5.789036 3.902320 3.441883 3.527014 2.188430 2.191335 1.105246 5.383332 4.813990 7.197727 8.146497 7.840241 9.506346 9.244087 9.976304 3.924905 4.372253 2.449588 2.625336 2.494106 2.535631 0.000000 10.910760 5.349960 4.899747 4.976699 3.102507 2.880530 2.802028 2.183371 2.181122 1.107942 4.475273 4.212167 6.357089 7.101224 7.210411 8.475766 8.565214 9.107596 2.777970 3.860495 3.092366 2.453995 2.535625 3.092209 1.778900 0.000000 4.963873 2.374634 4.845622 2.706777 4.194310 4.769357 5.227123 6.237882 6.615119 6.874020 2.773944 4.066879 2.183531 1.091358 3.446673 2.167703 3.923310 3.418476 5.232907 5.311972 6.844319 6.563126 7.393983 6.975645 7.961946 6.780422 0.000000 4.963876 4.845628 2.374603 2.706784 4.769332 4.194280 6.237837 5.227064 6.873938 6.615064 4.066891 2.773949 2.183536 3.446672 1.091358 3.923310 2.167702 3.418476 6.844334 6.563033 5.232778 5.311963 7.961869 6.780290 7.393910 6.975642 4.353299 0.000000 2.927207 4.709727 6.322798 4.648096 6.570705 6.950954 7.685344 8.403782 9.038099 9.228519 5.117882 5.917364 3.444927 2.177016 3.925555 1.093568 3.445479 2.177241 7.732084 7.702407 8.900068 8.610302 9.860300 9.305683 10.291898 9.159506 2.499899 5.016851 0.000000 2.927219 6.322812 4.709690 4.648096 6.950934 6.570679 8.403748 7.685294 9.228444 9.038062 5.917375 5.117873 3.444927 3.925555 2.177012 3.445481 1.093568 2.177244 8.900111 8.610208 7.731949 7.702416 10.291833 9.159364 9.860241 9.305714 5.016851 2.499893 4.345975 0.000000 C14H12ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:9,10,7,8,16,17,14,15,18,13,5,6,11,12,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NC3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s3s4s6;s4;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2134175 0.1628545 0.1461483 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= 9316 NPrTT= 47384 LenC2= 8062 LenP2D= 26472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1204.55014818093 -1204.32946147397 0.220686706959 -1204.80981557638 -0.480354102409 -1204.88510654788 -0.075290971493 -1204.91806780828 -0.032961260400 -1204.92323787879 -0.005170070513 -1204.92396147962 -0.000723600835 -1204.92398212639 -0.000020646765 -1204.92420147645 -0.000219350059 -1204.92420091162 0.000000564824 -1204.92420179298 -0.000000881358 -1204.92420186114 -0.000000068154 -1204.92420191381 -0.000000052672 -1204.92420191538 -0.000000001575 -1204.92420191576 -0.000000000375 -1204.92420191582 -0.000000000065 -1204.92420191582 0.000000000003 -1204.92420192 17 1.199993868369e+03 -5.466765772713e+03 1.742591967480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882781. IVT= 156758 IEndB= 156758 NGot= 2818572288 MDV= 2563521200 LenX= 2563521200 LenY= 2563475815 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735081. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 5.98D+02 1.42D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 3.94D+02 3.29D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 9.11D-01 1.59D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 9.79D-04 5.11D-03. 72 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 3.21D-07 5.13D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 4.77D-11 8.74D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 1.17D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.436 0.000 170.916 0.000 -7.634 89.050 394.045 0.000 462.645 -0.002 -17.465 152.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1479.700S 2017-08-22T05:20:21.000+02:00 -100.70188 -18.78350 -18.78350 -14.07044 -10.03764 -10.03762 -9.96880 -9.96823 -9.94858 -9.94810 -9.92518 -9.92518 -9.92414 -9.92412 -9.92149 -9.92147 -9.91597 -9.91589 -9.18089 -7.00663 -6.99294 -6.99259 -0.99811 -0.98227 -0.89878 -0.81616 -0.79909 -0.76359 -0.72666 -0.70587 -0.69594 -0.67189 -0.61902 -0.60966 -0.57945 -0.56423 -0.55220 -0.52320 -0.50392 -0.48051 -0.44799 -0.44044 -0.43624 -0.42553 -0.41330 -0.40722 -0.40551 -0.39775 -0.38808 -0.38786 -0.38004 -0.37387 -0.36371 -0.36244 -0.35178 -0.34449 -0.33008 -0.31039 -0.30730 -0.30620 -0.30483 -0.26900 -0.26780 -0.25503 -0.25492 -0.23996 -0.23310 -0.20977 -0.13801 -0.05869 -0.05190 -0.01376 -0.00173 0.01197 0.07123 0.08576 0.08723 0.08773 0.09529 0.09745 0.11516 0.12658 0.13151 0.13950 0.14199 0.14792 0.15015 0.15591 0.16267 0.16900 0.17107 0.18053 0.18819 0.19573 0.20586 0.21239 0.21293 0.22707 0.23028 0.24366 0.24487 0.25880 0.27041 0.27121 0.27732 0.28198 0.29537 0.30240 0.30396 0.31817 0.32618 0.32924 0.33457 0.34506 0.34647 0.35101 0.35463 0.37254 0.37400 0.38167 0.38698 0.38948 0.39446 0.40225 0.41817 0.42088 0.42290 0.43150 0.43785 0.45083 0.45848 0.46750 0.48812 0.49251 0.49684 0.50071 0.50564 0.51625 0.53282 0.57601 0.58018 0.58895 0.59956 0.61079 0.61690 0.65626 0.67690 0.67849 0.68745 0.69280 0.72793 0.74662 0.76083 0.76604 0.78508 0.79635 0.83832 0.84773 0.87037 0.89005 0.90025 0.90274 0.94353 0.94850 0.95084 0.96483 0.96643 0.97882 0.99514 1.03232 1.04247 1.06609 1.06922 1.07421 1.10083 1.10436 1.11999 1.13904 1.17780 1.19369 1.21086 1.23413 1.25329 1.33811 1.38412 1.41921 1.42198 1.47000 1.65840 1.71178 5.87612 5.90760 5.91110 8.80702 22.25546 22.34293 22.51197 22.51219 22.53265 22.55924 22.57669 22.59147 22.61141 22.64766 22.66151 22.68306 22.76096 22.76309 31.50414 41.51594 41.53729 217.70851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.058816 -0.183225 -0.183223 -0.354707 0.136099 0.136105 -0.493833 -0.493835 -0.415763 -0.415762 0.061894 0.061893 0.495904 -0.339384 -0.339389 -0.210212 -0.210211 -0.113644 0.238158 0.252407 0.238159 0.252406 0.219583 0.213550 0.219583 0.213550 0.280028 0.280028 0.256328 0.256328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N C C C C C C C C C C C C C C -0.058816 -0.183225 -0.183223 -0.354707 0.136099 0.136105 -0.003268 -0.003270 0.017370 0.017370 0.061894 0.061893 0.495904 -0.059356 -0.059361 0.046117 0.046117 -0.113644 0.00000 2.14589687e+00 -2.59414410e-05 -4.82872855e-06 2.61436008e+02 -6.30016734e-05 1.70915669e+02 -2.90389102e-04 -7.63438008e+00 8.90497686e+01 -2.5469 -0.0016 -0.0015 0.0010 5.3169 8.8077 35.6488 37.7505 68.1558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6245 37.3779 68.1554 102.7963 113.7475 127.3122 177.7379 218.5892 223.2546 248.6833 275.0803 277.6473 332.9016 337.2587 390.7215 406.7619 419.2436 442.3767 451.7319 504.1027 520.6574 544.4588 621.3845 623.4816 676.4072 697.6430 703.9800 735.8154 737.1764 790.9131 814.6668 818.8261 824.8309 856.4245 863.3023 897.2790 941.9609 954.5024 956.6071 996.6660 1018.9809 1047.4611 1077.0009 1078.2425 1078.8800 1097.8587 1124.2226 1124.2758 1166.0425 1194.7062 1228.0333 1229.8070 1230.9651 1266.8910 1302.3731 1331.2218 1338.9148 1341.5645 1353.4996 1370.0748 1385.9496 1405.2906 1446.9757 1451.9372 1471.3369 1472.8067 1484.3584 1582.6909 1602.5549 1613.9079 1666.1714 1678.6786 2973.2710 2973.4075 2989.1064 2992.2198 3031.6119 3033.1563 3055.4779 3062.0241 3166.5523 3167.1897 3195.2514 3197.9944 6.9159 3.9469 7.3180 3.2860 3.6899 8.0819 7.0188 8.7342 6.1481 4.2332 4.7000 1.9145 6.0769 5.6587 5.5852 2.9329 4.6226 4.9863 2.9868 2.9400 6.9900 2.8943 8.0521 7.0019 6.4327 3.8527 5.9259 4.9767 4.2542 5.2267 1.2575 1.7189 1.6068 2.4681 2.9026 1.5440 1.3997 2.4989 1.3690 4.5917 6.8810 4.3029 2.5018 4.0239 1.9819 1.8532 1.1612 1.3344 1.4631 1.1288 2.0049 1.6254 1.8540 1.2687 1.2774 1.3431 1.4852 7.0027 1.6536 7.8655 3.1455 3.1860 1.1087 1.0738 1.0900 1.0881 2.4990 7.7771 6.0754 12.3924 12.5395 8.6130 1.0653 1.0655 1.0662 1.0610 1.0928 1.0939 1.0983 1.1040 1.0909 1.0906 1.0948 1.0961 0.0052 0.0032 0.0200 0.0205 0.0281 0.0772 0.1306 0.2459 0.1805 0.1542 0.2095 0.0870 0.3968 0.3792 0.5024 0.2859 0.4787 0.5749 0.3591 0.4402 1.1164 0.5055 1.8318 1.6037 1.7340 1.1048 1.7303 1.5875 1.3621 1.9264 0.4917 0.6790 0.6441 1.0666 1.2746 0.7324 0.7317 1.3414 0.7381 2.6873 4.2095 2.7816 1.7098 2.7563 1.3592 1.3161 0.8647 0.9938 1.1720 0.9493 1.7814 1.4483 1.6552 1.1997 1.2766 1.4023 1.5687 7.4258 1.7848 8.6989 3.5598 3.7070 1.3677 1.3338 1.3903 1.3906 3.2441 11.4778 9.1929 19.0179 20.5102 14.3002 5.5485 5.5500 5.6125 5.5970 5.9176 5.9296 6.0412 6.0984 6.4446 6.4457 6.5856 6.6047 0.7562 0.4164 0.9720 1.2644 0.1064 4.8218 1.7945 0.0045 0.1466 1.0434 1.6520 1.2787 10.5136 0.1431 0.5508 0.0416 16.8620 11.4395 3.9794 28.6550 8.7745 1.2315 1.7275 0.6460 2.1204 0.5388 14.1641 4.8594 10.1793 39.2310 0.8780 3.6646 70.2912 0.1351 18.1872 2.7129 6.1697 10.9335 0.0119 35.7543 39.5795 6.6165 41.5986 1.3445 1.9333 2.9301 1.4681 21.2267 18.7562 0.1487 18.3824 7.1680 33.9877 6.8019 2.7364 0.1890 3.6309 482.1440 0.9514 0.9861 2.6239 13.7051 0.7101 36.4596 12.1771 8.9612 294.0563 26.9941 4.0340 388.1867 8.6640 44.2797 17.6000 0.2492 30.2140 30.9214 25.1430 2.3498 56.7576 46.2075 2.3340 2.2723 0.4228 0.0531 17 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