Gaussian 09 GINC-KIMIK2079 CBGUSER 000292866 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.64039999999983 0 1 AuxInfo=1/0/N:21,7,8,11,15,16,17,18,9,10,13,20,5,12,19,6,14,1,4,3,2/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:35ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s5;;s11;s2s12s13;s12;s12;s15;s16;s1s17s18;s3s4;s20;s7;s8;s9;s10;s11;s13;s4;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14588.inp" -scrdir="/scratch/" chk=000292866.chk nprocshared=4 mem=3GB #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 000292866 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 35 16 16 14 12 12 12 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 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 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 1.0078250 1.0078250 3 0 0 2 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 21 19 14 20 6 20 28 7 8 11 9 10 9 22 10 23 24 25 13 26 14 15 16 14 27 17 29 18 30 19 31 19 32 21 33 34 35 1.7262 1.2167 1.2122 1.4272 1.4192 1.0225 1.407 1.4094 1.4638 1.4063 1.4139 1.3923 1.0921 1.3906 1.0917 1.0967 1.0873 1.3444 1.1021 1.5001 1.4018 1.4038 1.4801 1.0883 1.3973 1.0914 1.3969 1.0938 1.3972 1.0896 1.3968 1.0898 1.5024 1.0983 1.1045 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 20 7 7 8 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 13 14 14 15 11 11 14 2 2 12 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 3 3 4 20 20 20 33 33 34 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 28 28 8 11 11 9 10 10 9 22 22 10 23 23 7 24 24 8 25 25 13 26 26 15 16 16 14 27 27 12 13 13 17 29 29 18 30 30 19 31 31 19 32 32 17 18 18 4 21 21 33 34 35 34 35 35 126.157 115.5832 118.2598 118.7068 122.1969 119.0954 122.6406 117.3556 120.0037 121.1359 119.7638 119.099 120.9531 119.7551 119.2914 119.5874 120.3737 120.0389 119.6109 120.7773 119.6118 125.2597 115.4922 119.2465 121.4321 118.3779 120.1719 120.6807 122.6501 116.662 120.6118 122.6181 116.7632 120.1648 120.276 119.556 120.2653 119.4674 120.2659 118.6219 120.7237 120.6543 118.5034 120.7405 120.755 118.8371 118.9 122.2628 122.3972 124.1122 113.4906 112.6954 109.6564 112.7169 106.6443 108.1228 106.6545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 28 28 6 6 28 28 8 8 11 11 7 7 11 11 7 7 8 8 4 4 10 10 4 4 9 9 5 5 22 22 5 5 23 23 5 5 26 26 15 15 16 16 14 14 16 16 14 14 15 15 11 11 27 27 12 12 29 29 12 12 30 30 15 15 31 31 16 16 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 9 10 9 10 3 21 3 21 9 22 9 22 10 23 10 23 13 26 13 26 7 24 7 24 8 25 8 25 6 24 6 24 6 25 6 25 14 27 14 27 2 13 2 13 17 29 17 29 18 30 18 30 2 12 2 12 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 17 33 34 35 33 34 35 -0.7358 179.392 179.2656 -0.6066 -0.1422 179.8866 179.8564 -0.1149 0.315 -179.2694 179.9665 0.3821 -0.5401 179.7057 179.7974 0.0432 15.7703 -164.6907 -164.5795 14.9595 179.888 -0.1446 -0.243 179.7244 179.898 -0.0096 0.0223 -179.8854 0.0713 -179.8962 179.6585 -0.309 0.3743 -179.717 -179.8703 0.0384 -179.6805 -0.6837 0.7964 179.7932 -143.0831 37.8486 35.375 -143.6933 179.1501 -0.2023 0.7193 -178.6332 -179.6546 -0.0958 -1.1764 178.3824 11.6113 -169.3408 -167.4435 11.6045 0.1316 -179.8016 179.4887 -0.4445 0.7613 -179.612 -178.7939 0.8328 179.603 -0.55 -0.4639 179.3832 179.9505 0.1035 0.3239 -179.5231 118.635 0.0106 -118.6402 -61.3943 179.9813 61.3305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 9640 LenP2D= 30545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.32D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00451 0.00795 0.00999 0.01337 0.01381 0.01440 0.01683 0.01742 0.01805 0.01921 0.01951 0.02015 0.02027 0.02042 0.02057 0.02075 0.02077 0.02094 0.02105 0.02120 0.02120 0.02126 0.02128 0.02130 0.02135 0.02170 0.02798 0.03675 0.04704 0.07192 0.07508 0.15082 0.15934 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16007 0.16014 0.16034 0.16117 0.16324 0.16685 0.21048 0.22001 0.22006 0.22217 0.22353 0.22959 0.23319 0.23590 0.24317 0.24610 0.24970 0.25000 0.25007 0.25046 0.25218 0.28652 0.32189 0.32275 0.33237 0.33472 0.33783 0.33887 0.33896 0.34060 0.34400 0.34589 0.34641 0.34817 0.34829 0.34852 0.35083 0.35295 0.37043 0.37480 0.39029 0.40819 0.41429 0.41681 0.42108 0.43301 0.43939 0.43983 0.44282 0.45522 0.45829 0.46097 0.46676 0.47042 0.49527 0.54862 0.57400 0.85306 1.00162 RFO step: Lambda=-2.60953906D-08. 1 2 3 0.00144637 0.00000112 0.00000000 0.00000063 0.00000011 0.00000011 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 R33 R34 R35 R36 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 3.44138 2.41595 2.38753 2.68044 2.65309 1.93413 2.69617 2.69534 2.76254 2.69380 2.68897 2.65176 2.06995 2.65078 2.07170 2.06174 2.07423 2.59493 2.07982 2.85011 2.68616 2.68738 2.80039 2.06783 2.66703 2.06702 2.65955 2.06871 2.66112 2.06650 2.66566 2.06682 2.88790 2.08982 2.07695 2.08986 2.25093 2.01149 2.02076 2.04909 2.16042 2.07367 2.14872 2.05273 2.08174 2.13014 2.08973 2.06332 2.11812 2.07895 2.08611 2.08686 2.07863 2.11770 2.10043 2.09296 2.08980 2.23099 2.03669 2.01550 2.16364 2.05039 2.06913 2.10128 2.10570 2.07618 2.08232 2.11590 2.08497 2.11114 2.11310 2.05890 2.11691 2.05606 2.11021 2.07269 2.10940 2.10109 2.06898 2.11209 2.10212 2.07632 2.07936 2.12751 2.15513 2.14645 1.98161 1.94299 1.89477 1.94344 1.89722 1.88718 1.89728 -0.00604 3.13580 3.13784 -0.00351 0.00162 -3.14002 3.14092 -0.00072 0.00066 -3.13971 3.14131 0.00093 -0.00049 3.14100 -3.14118 0.00030 0.00677 -3.13407 -3.13578 0.00657 3.14122 0.00007 -0.00062 3.14141 -3.14103 0.00028 0.00079 -3.14107 -0.00011 3.14103 3.14028 -0.00177 -0.00023 -3.14155 3.14147 0.00015 -3.13464 -0.00254 0.00621 3.13830 -3.06354 0.08144 0.06980 -3.06840 3.13391 0.00229 0.00064 -3.13098 -3.13720 0.00242 -0.00339 3.13622 0.02773 -3.11732 -3.10452 0.03362 0.00264 -3.13746 3.13456 -0.00554 0.00273 -3.13882 -3.13682 0.00482 3.13931 -0.00335 -0.00377 3.13675 3.14122 0.00070 -0.00041 -3.14093 2.08362 -0.00410 -2.09217 -1.05793 3.13754 1.04947 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -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 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 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-0.00102 -0.00107 3.44149 2.41600 2.38750 2.68051 2.65303 1.93413 2.69619 2.69533 2.76253 2.69380 2.68895 2.65174 2.06995 2.65078 2.07170 2.06175 2.07422 2.59492 2.07983 2.85011 2.68617 2.68739 2.80034 2.06784 2.66705 2.06700 2.65956 2.06872 2.66110 2.06648 2.66561 2.06680 2.88784 2.08983 2.07696 2.08985 2.25090 2.01144 2.02085 2.04910 2.16042 2.07366 2.14870 2.05271 2.08177 2.13012 2.08973 2.06334 2.11813 2.07893 2.08612 2.08685 2.07858 2.11775 2.10039 2.09300 2.08979 2.23098 2.03669 2.01552 2.16368 2.05036 2.06912 2.10130 2.10560 2.07624 2.08230 2.11579 2.08509 2.11116 2.11312 2.05887 2.11693 2.05595 2.11031 2.07264 2.10945 2.10110 2.06892 2.11210 2.10217 2.07626 2.07933 2.12760 2.15511 2.14639 1.98168 1.94302 1.89471 1.94360 1.89714 1.88712 1.89727 -0.00591 3.13574 3.13799 -0.00355 0.00155 -3.14014 3.14083 -0.00087 0.00078 -3.13946 3.14142 0.00118 -0.00062 3.14092 -3.14131 0.00023 0.00815 -3.13275 -3.13441 0.00788 3.14100 -0.00020 -0.00065 3.14134 -3.14084 0.00046 0.00080 -3.14108 -0.00015 3.14104 3.14011 -0.00189 -0.00016 -3.14146 3.14148 0.00018 -3.13474 -0.00227 0.00617 3.13863 -3.06583 0.07926 0.06767 -3.07043 3.13411 0.00233 0.00069 -3.13109 -3.13739 0.00245 -0.00345 3.13639 0.02737 -3.11779 -3.10525 0.03277 0.00264 -3.13759 3.13471 -0.00551 0.00275 -3.13888 -3.13703 0.00452 3.13939 -0.00339 -0.00356 3.13684 3.14113 0.00073 -0.00042 -3.14082 2.08244 -0.00518 -2.09329 -1.05906 3.13651 1.04840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.007793 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.225731e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 21 19 14 20 6 20 28 7 8 11 9 10 9 22 10 23 24 25 13 26 14 15 16 14 27 17 29 18 30 19 31 19 32 21 33 34 35 1.8211 1.2785 1.2634 1.4184 1.404 1.0235 1.4268 1.4263 1.4619 1.4255 1.4229 1.4032 1.0954 1.4027 1.0963 1.091 1.0976 1.3732 1.1006 1.5082 1.4215 1.4221 1.4819 1.0943 1.4113 1.0938 1.4074 1.0947 1.4082 1.0935 1.4106 1.0937 1.5282 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 20 7 7 8 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 13 14 14 15 11 11 14 2 2 12 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 3 3 4 20 20 20 33 33 34 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 28 28 8 11 11 9 10 10 9 22 22 10 23 23 7 24 24 8 25 25 13 26 26 15 16 16 14 27 27 12 13 13 17 29 29 18 30 30 19 31 31 19 32 32 17 18 18 4 21 21 33 34 35 34 35 35 128.9689 115.2499 115.7811 117.4043 123.7832 118.8125 123.1127 117.6127 119.2747 122.0477 119.7329 118.2193 121.3594 119.1153 119.5253 119.568 119.0966 121.3354 120.3459 119.9177 119.7365 127.8265 116.694 115.4796 123.9674 117.4786 118.5524 120.3943 120.6475 118.9561 119.3079 121.2321 119.4597 120.9596 121.0719 117.9661 121.2901 117.8036 120.9063 118.7567 120.8598 120.3835 118.5436 121.0137 120.4427 118.9644 119.1383 121.8972 123.4796 122.9826 113.5378 111.3252 108.5622 111.3511 108.7026 108.1272 108.706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 20 20 28 28 6 6 28 28 8 8 11 11 7 7 11 11 7 7 8 8 4 4 10 10 4 4 9 9 5 5 22 22 5 5 23 23 5 5 26 26 15 15 16 16 14 14 16 16 14 14 15 15 11 11 27 27 12 12 29 29 12 12 30 30 15 15 31 31 16 16 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 9 10 9 10 3 21 3 21 9 22 9 22 10 23 10 23 13 26 13 26 7 24 7 24 8 25 8 25 6 24 6 24 6 25 6 25 14 27 14 27 2 13 2 13 17 29 17 29 18 30 18 30 2 12 2 12 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 17 33 34 35 33 34 -0.3461 179.6679 179.7848 -0.2013 0.0928 -179.9099 179.9614 -0.0413 0.0379 -179.8921 179.9836 0.0536 -0.028 179.9659 -179.9764 0.0174 0.388 -179.5688 -179.667 0.3762 179.9786 0.0039 -0.0356 179.9898 -179.968 0.0163 0.0454 -179.9703 -0.0064 179.9677 179.9246 -0.1013 -0.0131 -179.9975 179.9931 0.0088 -179.6014 -0.1458 0.3559 179.8115 -175.5281 4.666 3.9994 -175.8064 179.5598 0.131 0.037 -179.3918 -179.7481 0.1384 -0.1942 179.6923 1.589 -178.609 -177.8758 1.9262 0.1511 -179.7632 179.5972 -0.3172 0.1567 -179.8411 -179.7263 0.2759 179.8692 -0.1921 -0.216 179.7227 179.9787 0.04 -0.0235 -179.9622 119.3826 -0.235 -119.8726 -60.6148 179.7676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:21,7,8,11,15,16,17,18,9,10,13,20,5,12,19,6,14,1,4,3,2/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:35ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s5;;s11;s2s12s13;s12;s12;s15;s16;s1s17s18;s3s4;s20;s7;s8;s9;s10;s11;s13;s4;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.679380 0.000000 12.463014 9.319319 0.000000 12.767841 8.529556 2.308051 0.000000 9.185845 4.294186 5.219779 4.240399 0.000000 11.493377 7.105288 2.913612 1.427230 2.814201 0.000000 9.150438 5.183974 4.137348 3.744341 1.407005 2.418568 0.000000 10.458769 5.125888 5.268166 3.705910 1.409359 2.424018 2.422997 0.000000 10.358090 6.540251 2.800761 2.485903 2.438007 1.406278 1.392267 2.804220 0.000000 11.536446 6.491930 4.308825 2.427040 2.436437 1.413868 2.800764 1.390628 2.442368 0.000000 8.137403 2.833619 6.589448 5.703275 1.463783 4.277680 2.513385 2.476950 3.789007 3.762208 0.000000 4.497224 2.364171 9.322840 9.058389 5.026514 7.666244 5.386534 6.210187 6.752899 7.429181 3.774857 0.000000 6.816756 2.369103 7.110078 6.599107 2.494453 5.185981 3.007441 3.726290 4.393155 4.914730 1.344432 2.537848 0.000000 5.996834 1.216690 8.585005 8.034476 3.842296 6.612194 4.479288 4.916559 5.866935 6.207529 2.455422 1.500068 1.480146 0.000000 3.988131 3.557573 9.093494 9.021925 5.297235 7.695176 5.436902 6.514288 6.706205 7.609585 4.279787 1.401842 3.012817 2.531520 0.000000 3.987107 2.877402 10.501400 10.280601 6.210060 8.882589 6.575825 7.376703 7.949855 8.627209 4.901226 1.403836 3.732759 2.494537 2.431891 0.000000 2.694134 4.735490 10.077379 10.205463 6.636888 8.922227 6.646960 7.877360 7.858459 8.928329 5.664845 2.426154 4.375429 3.810568 1.397316 2.809588 0.000000 2.694660 4.247160 11.367210 11.337136 7.388686 9.967919 7.609321 8.607512 8.946195 9.813710 6.149937 2.428720 4.901052 3.786701 2.812540 1.396870 2.446763 0.000000 1.726181 4.984196 11.151589 11.278769 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0.000000 2.924131 4.849916 13.080720 12.707637 8.531480 11.306390 9.005008 9.633871 10.395375 10.946705 7.163854 3.460507 6.007634 4.687550 3.926485 2.182451 3.451237 1.093713 2.179315 13.475992 14.973234 8.399160 9.553015 10.887106 11.797241 7.170540 6.206143 13.302049 5.019869 2.533190 4.348071 0.000000 15.792539 11.203807 3.179713 2.760810 6.951019 4.127852 6.353287 6.317087 5.011844 4.961602 8.400895 11.863011 9.347687 10.769733 11.789085 13.183283 13.017070 14.298963 14.200717 2.188060 1.105885 7.113816 7.064736 4.851717 4.775733 8.902319 9.176933 2.561312 10.880402 13.380278 13.130076 15.302801 0.000000 15.733007 11.745296 2.565940 3.372231 7.455671 4.670215 6.586458 7.081453 5.183353 5.800852 8.904925 12.101648 9.682763 11.153565 11.835320 13.481885 12.969369 14.496819 14.239679 2.147732 1.099073 7.158606 7.965285 4.692952 5.847756 9.557808 9.338700 3.575026 10.844342 13.803939 12.945818 15.544047 1.791766 0.000000 15.776292 11.206568 3.182574 2.757681 6.946863 4.124479 6.352546 6.310118 5.012393 4.954240 8.396518 11.855776 9.343807 10.767026 11.762017 13.189982 12.988191 14.301824 14.187273 2.188402 1.105906 7.115321 7.056004 4.855912 4.765545 8.897524 9.174201 2.555075 10.836561 13.399526 13.087226 15.314564 1.790818 1.791821 0.000000 0.7706824 0.0714748 0.0654485 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 9505 LenP2D= 30062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.41D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1319.84366627396 -1319.73408352079 0.109582753163 -1320.07618087382 -0.342097353022 -1320.14410056159 -0.067919687775 -1320.24938634118 -0.105285779592 -1320.25479689753 -0.005410556348 -1320.25633634055 -0.001539443017 -1320.25655577384 -0.000219433296 -1320.25659281054 -0.000037036692 -1320.25660038196 -0.000007571420 -1320.25660392652 -0.000003544560 -1320.25660153970 0.000002386812 -1320.25660556616 -0.000004026453 -1320.25660565388 -0.000000087727 -1320.25660565777 -0.000000003888 -1320.25660565802 -0.000000000246 -1320.25660565809 -0.000000000070 -1320.25660565807 0.000000000018 -1320.25660566 18 1.315809200721e+03 -6.097207417681e+03 1.961201915503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47457997e+00 -2.44604199e-01 -4.93616365e-01 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 17 8 8 7 6 6 6 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 1 1 -0.035059452 0.028008286 -0.004805108 -0.014123703 -0.079531545 0.012617041 -0.036638129 0.059296244 0.021751571 -0.005296996 0.003550177 0.001843417 -0.014296015 -0.006596730 0.000790093 0.021379831 -0.001386397 -0.003237919 -0.002172110 0.005319305 0.000443380 0.000525549 -0.008234421 -0.000717365 -0.003723037 0.018081157 0.005817234 0.001963260 0.000630339 -0.000227719 0.025019892 -0.012438376 -0.001375644 0.008310461 -0.006911347 0.003261569 -0.019956802 0.008977087 0.000243222 0.010935993 0.067960791 -0.009761228 0.006671421 0.004958022 -0.002978513 -0.004179458 -0.007329645 0.005049702 0.003577926 0.003884244 -0.005721346 -0.002994293 -0.005695698 0.005255935 0.016418533 -0.012162799 0.001608360 0.026654493 -0.060738009 -0.021083069 0.017144177 0.009303874 0.000923506 -0.000488185 0.001388381 0.001287705 -0.001669421 -0.002752849 -0.000589180 0.000265159 -0.005501221 -0.001557369 0.005614042 -0.003311371 -0.001711701 -0.004232148 0.002097013 -0.001428501 0.002326386 0.004490088 -0.001353680 0.001508180 0.001498286 0.000247792 0.002162246 0.000498812 -0.001380185 0.000952966 -0.000775948 0.000002331 -0.000839244 0.002327517 -0.001899838 -0.002618845 0.000526189 0.001217991 0.000469880 -0.005119317 0.002206542 -0.003329305 -0.001233003 -0.000015095 -0.000283253 -0.003077137 -0.004723933 0.079531545 0.016247735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1320.27646069965 -1320.27651462594 -0.000053926290 -1320.27651680030 -0.000002174362 -1320.27660676689 -0.000089966590 -1320.27660764146 -0.000000874572 -1320.27660373371 0.000003907759 -1320.27660998680 -0.000006253095 -1320.27661012007 -0.000000133271 -1320.27661012077 -0.000000000699 -1320.27661012097 -0.000000000198 -1320.27661012102 -0.000000000049 -1320.27661012 11 1.314710768422e+03 -6.044389153142e+03 1.935363889339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.709514 -18.757447 -18.742871 -14.063554 -10.027515 -9.984843 -9.978483 -9.977256 -9.931510 -9.931118 -9.929857 -9.929198 -9.928991 -9.927823 -9.927275 -9.926403 -9.924442 -9.921430 -9.920372 -9.917930 -9.912983 -9.188533 -7.014238 -7.000706 -7.000133 -0.971040 -0.936017 -0.884015 -0.817964 -0.796439 -0.770372 -0.739622 -0.706897 -0.697969 -0.697506 -0.688742 -0.668036 -0.610398 -0.588456 -0.574234 -0.570455 -0.539127 -0.532254 -0.508211 -0.496566 -0.469299 -0.448873 -0.445922 -0.435735 -0.424894 -0.422404 -0.416123 -0.406401 -0.396802 -0.395149 -0.391942 -0.376626 -0.374022 -0.370826 -0.369147 -0.362416 -0.350819 -0.346598 -0.338607 -0.336536 -0.331672 -0.319882 -0.310864 -0.302099 -0.289678 -0.274309 -0.253240 -0.246993 -0.246711 -0.228244 -0.222102 -0.203295 -0.201517 -0.117120 -0.072460 -0.056869 -0.055871 -0.043071 -0.019220 -0.006768 0.028800 0.031540 0.069336 0.077704 0.088762 0.094215 0.103914 0.105137 0.112123 0.120061 0.124158 0.138802 0.142872 0.148149 0.152365 0.155882 0.164140 0.164408 0.168588 0.174974 0.189151 0.198593 0.207148 0.220076 0.231102 0.235457 0.235734 0.246548 0.248216 0.255014 0.257161 0.265752 0.267763 0.271543 0.276073 0.284754 0.294918 0.296217 0.300339 0.304958 0.315478 0.315783 0.319466 0.322949 0.327464 0.336440 0.341817 0.348755 0.351844 0.357416 0.365129 0.371873 0.373314 0.376596 0.381813 0.387993 0.391488 0.396474 0.402515 0.409482 0.410666 0.412254 0.419119 0.423402 0.428635 0.460484 0.464574 0.470554 0.480323 0.488318 0.490299 0.495819 0.505606 0.510606 0.514907 0.528907 0.545822 0.566886 0.568933 0.584877 0.599735 0.612177 0.618632 0.628550 0.642316 0.654176 0.669333 0.680213 0.681877 0.693278 0.716423 0.729645 0.739164 0.749025 0.771913 0.780923 0.783630 0.809508 0.818850 0.836094 0.844307 0.876903 0.897336 0.901964 0.911995 0.931730 0.943507 0.950151 0.957954 0.964886 0.989221 1.016275 1.030267 1.034526 1.034557 1.040584 1.060634 1.083331 1.108616 1.126397 1.136207 1.158604 1.189716 1.203307 1.216990 1.224092 1.269389 1.310973 1.345456 1.383027 1.394403 1.443658 1.451125 1.509142 1.659655 1.676739 5.868340 5.900622 5.903401 8.804399 22.242753 22.373965 22.392947 22.471836 22.504384 22.553575 22.556373 22.559731 22.589583 22.594619 22.635647 22.686762 22.690509 22.722220 22.751696 22.766436 22.785417 31.471824 41.523783 41.555843 217.706560 137.016880 29.117366 29.117484 22.044690 15.958876 15.955750 15.956481 15.956879 15.954428 15.954299 15.954466 15.954157 15.953684 15.954493 15.954524 15.953637 15.954112 15.954246 15.954870 15.953796 15.952898 21.398086 20.479110 20.497381 20.497688 2.464228 2.585065 2.106036 1.906588 1.542754 2.249014 1.623030 1.640067 1.617186 1.615549 1.888709 1.699785 1.685020 1.466927 1.735064 1.493096 1.654802 1.476556 1.310697 1.312550 1.366755 1.453245 1.593363 1.508404 1.093888 1.389890 1.402481 1.434408 1.522214 1.245783 1.227145 1.391685 1.082608 1.437039 1.527550 1.982571 1.684748 1.274942 1.501042 1.336518 1.760895 1.476112 1.534609 1.524998 1.840798 2.376501 1.515720 1.188457 1.144245 1.766088 2.389358 1.590388 2.317931 1.670767 1.649236 1.455320 1.400782 1.856595 2.664560 1.820265 1.229616 1.740321 1.272340 1.286947 1.233711 1.745802 1.294170 1.809403 1.326941 1.260987 1.347050 1.355807 1.353556 1.407875 1.374637 1.344716 1.202939 1.421104 1.332174 1.611642 1.574474 0.993049 1.223555 2.196922 1.547129 1.423365 1.334082 1.317114 1.320646 1.691924 1.269867 1.550501 1.130429 1.304474 1.323874 1.665756 1.358368 1.368044 1.619962 1.371820 1.415619 1.846697 1.576877 1.602707 1.429137 1.746656 1.815070 1.782707 1.659324 2.125725 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97464 1.01029 1.08891 0.92825 1.78816 1.79715 1.80218 0.22839 0.22769 0.22787 0.73829 0.85267 0.91038 0.68066 0.85049 0.97443 1.13253 0.85917 0.97393 0.86882 1.33508 1.04854 0.98039 0.46663 0.22311 0.36492 1.13252 0.85919 0.97448 0.86305 1.26915 1.09774 1.00968 0.38930 0.27108 0.38265 1.15916 0.83111 0.82514 0.74684 0.97163 0.98579 1.16012 0.14441 0.13024 0.48243 1.17434 0.81394 0.75520 0.42487 0.91248 0.91448 0.78419 -0.13368 -0.37781 0.21316 1.17441 0.81406 0.76763 0.31634 0.82097 0.94818 0.79324 -0.11260 -0.19548 0.19365 1.17439 0.81394 0.75134 0.58475 0.93618 0.92707 0.74434 0.11982 0.09047 0.23828 1.17440 0.81400 0.75445 0.55822 0.92031 0.93971 0.74471 0.08100 0.15875 0.23924 1.17434 0.81400 0.74965 0.56847 0.90643 0.95817 0.76179 0.02149 0.17014 0.23396 1.17433 0.81407 0.74385 0.57314 0.93425 0.90323 0.79487 0.18415 0.07931 0.26252 1.17444 0.81385 0.75967 0.57575 0.92319 0.96620 0.69797 -0.01600 0.18243 0.20915 1.17438 0.81383 0.75396 0.47458 0.91232 0.90672 0.77947 -0.11221 -0.23129 0.22073 1.17434 0.81391 0.74810 0.55056 0.90834 0.93314 0.78381 0.03099 0.09628 0.27015 1.17458 0.81375 0.78615 0.36978 0.93374 0.85547 0.69091 0.04399 0.04794 0.18576 1.17439 0.81398 0.75396 0.56082 0.93769 0.91717 0.75160 0.13495 0.05032 0.23379 1.17440 0.81400 0.75635 0.56096 0.90854 0.96248 0.73176 0.02604 0.19356 0.21379 1.17437 0.81405 0.75131 0.52994 0.89564 0.94603 0.77797 -0.07029 0.18069 0.22953 1.17438 0.81406 0.75225 0.53777 0.95288 0.89404 0.77158 0.15070 -0.04985 0.22552 1.17454 0.81395 0.75480 0.64276 0.81187 0.89643 0.81445 -0.02876 -0.01882 0.24228 1.17458 0.81418 0.79486 0.24705 0.91063 0.82766 0.72737 0.05197 0.07318 0.16211 1.17418 0.81430 0.72466 0.72783 0.85981 0.95483 0.92644 0.14367 0.27118 0.20119 0.51686 0.25511 0.51478 0.24371 0.50468 0.18475 0.51497 0.26233 0.50907 0.21837 0.51900 0.27363 0.49724 0.18921 0.51750 0.25734 0.50783 0.20593 0.51141 0.23132 0.51111 0.22974 0.50456 0.25581 0.50450 0.22315 0.50461 0.25618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O N C C C 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 H H -0.048307 -0.253129 -0.248827 -0.436866 0.518837 0.479583 -0.380573 -0.384792 -0.358454 -0.463713 -0.286647 0.307498 -0.309617 0.097932 -0.328660 -0.341863 -0.229244 -0.223317 -0.103493 0.216414 -0.798087 0.228030 0.241509 0.310570 0.222701 0.272568 0.207378 0.313557 0.225154 0.286249 0.257268 0.259154 0.239630 0.272352 0.239207 0.00000 2.51516932e+00 -4.46913532e-01 2.81981504e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3929 -1.1359 0.0717 6.4935 -99.8991 -135.3759 -134.7136 -18.5695 1.2427 -0.7278 23.4304 -12.0463 -11.3841 -18.5695 1.2427 -0.7278 555.5664 -59.4304 -5.4457 39.4839 -154.7461 17.9081 51.9352 -15.4892 -3.0965 1.6606 -15613.2552 -1803.7339 -172.0443 399.1099 -160.3268 31.5999 70.2770 -148.0633 81.6037 -3472.5849 -3099.8644 -334.3477 13.3587 -26.6763 108.5760 0 -1320.2766101 8.882E-9 1.665E-5 17.4199262,-8.9561512,-8.463775,-13.8059368,0.9238911,-0.5410815 C01 [X(C17H14Cl1N1O2)] 2.5151693 -0.4469135 0.0281982 @ -0.000022774 0.000019142 -0.000001141 0.000006282 -0.000021851 0.000014127 0.000024020 -0.000049641 0.000011497 0.000046342 0.000021132 -0.000017171 0.000008417 -0.000007307 -0.000001697 -0.000045153 -0.000007367 0.000020107 0.000004296 0.000010207 0.000003272 -0.000010583 0.000003901 -0.000008455 -0.000002091 -0.000003603 -0.000008858 0.000025583 0.000000229 -0.000002045 -0.000014297 0.000008071 -0.000006343 0.000003726 -0.000000419 0.000013202 -0.000005163 -0.000029496 0.000005678 0.000001565 0.000041248 -0.000036819 0.000006207 -0.000004672 0.000010045 -0.000021667 -0.000002026 -0.000018950 -0.000015173 0.000030617 -0.000011529 -0.000023284 0.000018457 0.000004414 0.000053199 -0.000040819 0.000016003 -0.000019286 0.000033788 0.000004916 -0.000047426 -0.000009494 -0.000006767 -0.000001301 -0.000000006 0.000002776 -0.000002678 -0.000002581 -0.000003470 0.000007626 0.000001964 0.000005105 -0.000005903 -0.000002467 -0.000002026 0.000005931 -0.000002063 0.000004105 0.000010594 0.000002163 0.000002052 -0.000010952 -0.000007117 -0.000005195 -0.000003483 -0.000000351 -0.000001928 0.000015152 -0.000001164 0.000001857 -0.000002421 -0.000002765 0.000006420 0.000004402 0.000001401 -0.000005444 0.000011755 0.000002478 0.000002728 0.000004864 0.000004559 0.000000644 0.000013673 -0.000004145 0.000008889 285.64039999999983 AuxInfo=1/0/N:21,7,8,11,15,16,17,18,9,10,13,20,5,12,19,6,14,1,4,3,2/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:35ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s5;;s11;s2s12s13;s12;s12;s15;s16;s1s17s18;s3s4;s20;s7;s8;s9;s10;s11;s13;s4;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000292866 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:21,7,8,11,15,16,17,18,9,10,13,20,5,12,19,6,14,1,4,3,2/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:35ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s5;;s11;s2s12s13;s12;s12;s15;s16;s1s17s18;s3s4;s20;s7;s8;s9;s10;s11;s13;s4;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15324.inp" -scrdir="/scratch/" chk=000292866-Freq.chk nprocshared=4 mem=3GB #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 000292866 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 35 16 16 14 12 12 12 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 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 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 1.0078250 1.0078250 3 0 0 2 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000089 0.000026 0.111249 0.029237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.984601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.0378499170 246 572 246 78 78 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:21,7,8,11,15,16,17,18,9,10,13,20,5,12,19,6,14,1,4,3,2/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:35ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s5;;s11;s2s12s13;s12;s12;s15;s16;s1s17s18;s3s4;s20;s7;s8;s9;s10;s11;s13;s4;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.820493 0.000000 13.175507 9.547813 0.000000 13.321726 8.563317 2.350386 0.000000 9.526129 4.298361 5.368465 4.281093 0.000000 12.007980 7.152645 2.993360 1.418430 2.863906 0.000000 9.569681 5.288816 4.268596 3.764254 1.426755 2.444443 0.000000 10.836691 5.071235 5.383432 3.723842 1.426313 2.451378 2.437884 0.000000 10.848037 6.638832 2.915481 2.500628 2.475775 1.425497 1.403250 2.828882 0.000000 11.987316 6.461762 4.394119 2.430572 2.466659 1.422942 2.813830 1.402731 2.457756 0.000000 8.393264 2.841194 6.747776 5.741140 1.461875 4.324969 2.547992 2.486210 3.832358 3.785295 0.000000 4.641194 2.407677 9.664602 9.255280 5.128115 7.859349 5.548008 6.325326 6.941043 7.578595 3.841166 0.000000 7.044770 2.407323 7.345354 6.711512 2.546543 5.303492 3.099019 3.794442 4.500353 5.004045 1.373179 2.582476 0.000000 6.147529 1.278466 8.827214 8.127808 3.877665 6.711412 4.576166 4.948781 5.974640 6.263192 2.478060 1.508216 1.481904 0.000000 4.102156 3.718552 9.315301 9.256326 5.441376 7.921275 5.494363 6.784194 6.811883 7.894360 4.406591 1.421455 3.034938 2.586675 0.000000 4.100174 2.795294 11.064932 10.567711 6.360791 9.159161 6.906718 7.451738 8.307127 8.766361 4.982308 1.422098 3.856742 2.505274 2.444432 0.000000 2.789844 4.871611 10.419653 10.537206 6.832506 9.233562 6.792243 8.188326 8.061089 9.274580 5.817586 2.465047 4.445751 3.872731 1.411333 2.827470 0.000000 2.794257 4.202120 12.019306 11.712377 7.588636 10.320943 7.984887 8.751187 9.366424 10.030446 6.266343 2.466175 5.045651 3.817312 2.832823 1.407372 2.464160 0.000000 1.821100 5.039803 11.705796 11.676147 7.767402 10.331220 7.912197 9.051357 9.235448 10.233580 6.592691 2.820097 5.257546 4.326644 2.426351 2.422336 1.408204 1.410606 0.000000 13.820324 9.598772 1.263425 1.403954 5.307950 2.547120 4.480704 4.988021 3.081817 3.781636 6.758070 10.022628 7.564630 9.028016 9.842574 11.387312 11.037577 12.442985 12.262376 0.000000 15.348459 10.983452 2.456390 2.453605 6.686550 3.836137 5.968755 6.172508 4.581603 4.842168 8.147790 11.516670 9.028763 10.478255 11.365694 12.868888 12.565412 13.947843 13.786953 1.528212 0.000000 8.704547 5.203090 4.683406 4.645526 2.187615 3.427942 1.095372 3.437356 2.150014 3.909098 2.795374 4.984437 2.824236 4.272448 4.699368 6.390978 5.918182 7.342532 7.118193 5.145208 6.669242 0.000000 11.032008 4.789009 6.419537 4.594128 2.181258 3.441861 3.434194 1.096295 3.925174 2.164533 2.683801 6.417533 4.056360 4.947720 7.086740 7.392643 8.497079 8.753185 9.218399 5.926919 7.000566 4.349563 0.000000 11.063307 7.455300 2.194732 2.740985 3.467734 2.175998 2.179866 3.919823 1.091026 3.442152 4.724757 7.470463 5.187388 6.667245 7.144016 8.872466 8.289576 9.827800 9.547664 2.784262 4.304863 2.488803 5.016098 0.000000 12.971998 7.167995 4.905150 2.645522 3.456372 2.188047 3.911460 2.167917 3.454346 1.097636 4.653704 8.490487 5.944042 7.114672 8.894937 9.615759 10.287737 10.919088 11.198580 4.046348 4.798906 5.006734 2.487434 4.350685 0.000000 8.752849 2.438167 7.552284 6.273471 2.189505 4.895015 3.502228 2.657096 4.665154 4.058383 1.100595 4.112416 2.096957 2.611978 4.966182 5.014786 6.349894 6.386016 6.931950 7.417123 8.722345 3.877170 2.383111 5.637967 4.730211 0.000000 6.771959 3.370014 6.888415 6.608498 2.835539 5.255789 2.847468 4.236210 4.209221 5.252596 2.148237 2.776573 1.094250 2.227904 2.675386 4.183581 4.029462 5.162630 5.075808 7.281306 8.790040 2.208333 4.728682 4.694036 6.282187 3.086322 0.000000 14.078388 8.961582 3.222536 1.023500 4.779111 2.073172 4.517585 3.936267 3.380796 2.536783 6.204420 9.873243 7.297534 8.656180 9.987443 11.137237 11.305601 12.338339 12.392200 2.066057 2.505702 5.481569 4.620920 3.745987 2.301596 6.583651 7.318441 0.000000 4.943007 4.106439 8.306683 8.391442 4.832995 7.102132 4.660445 6.233785 5.912580 7.224427 4.035781 2.195880 2.719728 2.846033 1.093817 3.447390 2.153176 3.926313 3.407605 8.892477 10.419543 3.771621 6.686548 6.157828 8.267563 4.798309 2.008971 9.174184 0.000000 4.976107 2.408800 11.466865 10.752133 6.478579 9.333973 7.225805 7.411278 8.625089 8.779526 5.033167 2.161730 4.129298 2.654513 3.426053 1.094716 3.921894 2.182151 3.425576 11.677178 13.120844 6.859063 7.192270 9.295385 9.540346 4.825230 4.696907 11.234728 4.342359 0.000000 2.916548 5.851419 10.381342 10.740064 7.317479 9.503499 7.070633 8.717060 8.241672 9.699623 6.461557 3.458960 5.103374 4.766985 2.184259 3.920950 1.093543 3.451041 2.176378 11.107504 12.630383 6.100785 9.135829 8.328101 10.749403 7.113614 4.487454 11.569785 2.485355 5.015417 0.000000 2.924130 4.849916 13.080720 12.707637 8.531479 11.306390 9.005008 9.633871 10.395375 10.946704 7.163853 3.460506 6.007634 4.687550 3.926484 2.182451 3.451237 1.093713 2.179315 13.475991 14.973234 8.399160 9.553015 10.887106 11.797241 7.170539 6.206143 13.302048 5.019869 2.533190 4.348071 0.000000 15.792539 11.203807 3.179713 2.760810 6.951019 4.127852 6.353287 6.317087 5.011844 4.961603 8.400895 11.863011 9.347686 10.769733 11.789085 13.183283 13.017070 14.298964 14.200718 2.188060 1.105885 7.113816 7.064735 4.851717 4.775732 8.902319 9.176933 2.561313 10.880402 13.380278 13.130076 15.302801 0.000000 15.733006 11.745295 2.565939 3.372230 7.455671 4.670214 6.586458 7.081453 5.183352 5.800852 8.904924 12.101648 9.682762 11.153565 11.835319 13.481884 12.969369 14.496819 14.239679 2.147731 1.099072 7.158605 7.965284 4.692951 5.847755 9.557807 9.338700 3.575026 10.844341 13.803939 12.945818 15.544046 1.791766 0.000000 15.776292 11.206567 3.182575 2.757681 6.946863 4.124479 6.352547 6.310118 5.012393 4.954241 8.396518 11.855776 9.343807 10.767026 11.762017 13.189982 12.988191 14.301824 14.187274 2.188402 1.105906 7.115320 7.056004 4.855911 4.765545 8.897524 9.174201 2.555075 10.836561 13.399526 13.087226 15.314563 1.790819 1.791821 0.000000 C17H14ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:21,7,8,11,15,16,17,18,9,10,13,20,5,12,19,6,14,1,4,3,2/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:35ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s5;;s11;s2s12s13;s12;s12;s15;s16;s1s17s18;s3s4;s20;s7;s8;s9;s10;s11;s13;s4;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7706824 0.0714747 0.0654485 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= 12561 NPrTT= 64028 LenC2= 9505 LenP2D= 30062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.41D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1319.87041065195 -1318.97383370931 0.896576942642 -1319.74383623531 -0.770002526000 -1319.96598412101 -0.222147885706 -1320.23442191058 -0.268437789570 -1320.26161318576 -0.027191275173 -1320.27374406478 -0.012130879022 -1320.27630150953 -0.002557444755 -1320.27645584100 -0.000154331463 -1320.27649207309 -0.000036232095 -1320.27658601129 -0.000093938197 -1320.27658342122 0.000002590074 -1320.27658737221 -0.000003950994 -1320.27658979268 -0.000002420468 -1320.27659020768 -0.000000415005 -1320.27659022311 -0.000000015423 -1320.27659022365 -0.000000000548 -1320.27659022367 -0.000000000020 -1320.27659022370 -0.000000000025 -1320.27659022 19 1.314710723893e+03 -6.044388772106e+03 1.935363608072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.70D+03 3.38D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 3.14D+02 3.93D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.30D+00 1.52D-01. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.03D-03 3.70D-03. 89 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.35D-07 3.47D-05. 17 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.59D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.06D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 508.692 -2.605 219.026 1.994 -0.744 83.573 858.963 -17.757 508.772 5.855 -1.825 124.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2864.300S 2018-04-24T15:27:10.000+02:00 -100.70952 -18.75745 -18.74287 -14.06356 -10.02751 -9.98484 -9.97848 -9.97726 -9.93151 -9.93112 -9.92986 -9.92920 -9.92899 -9.92782 -9.92728 -9.92640 -9.92444 -9.92143 -9.92037 -9.91793 -9.91299 -9.18854 -7.01425 -7.00071 -7.00014 -0.97104 -0.93602 -0.88402 -0.81796 -0.79644 -0.77037 -0.73962 -0.70690 -0.69797 -0.69751 -0.68874 -0.66804 -0.61040 -0.58846 -0.57424 -0.57046 -0.53913 -0.53225 -0.50821 -0.49657 -0.46930 -0.44887 -0.44592 -0.43574 -0.42489 -0.42241 -0.41612 -0.40640 -0.39680 -0.39515 -0.39194 -0.37663 -0.37402 -0.37083 -0.36915 -0.36242 -0.35082 -0.34660 -0.33861 -0.33654 -0.33167 -0.31988 -0.31086 -0.30210 -0.28968 -0.27431 -0.25324 -0.24700 -0.24671 -0.22824 -0.22210 -0.20330 -0.20152 -0.11712 -0.07246 -0.05687 -0.05588 -0.04307 -0.01922 -0.00677 0.02880 0.03154 0.06933 0.07770 0.08876 0.09421 0.10391 0.10513 0.11212 0.12006 0.12416 0.13880 0.14287 0.14815 0.15236 0.15587 0.16414 0.16441 0.16859 0.17497 0.18916 0.19858 0.20715 0.22007 0.23110 0.23545 0.23573 0.24655 0.24820 0.25501 0.25717 0.26575 0.26776 0.27154 0.27608 0.28475 0.29492 0.29622 0.30032 0.30494 0.31547 0.31578 0.31947 0.32295 0.32743 0.33643 0.34181 0.34875 0.35184 0.35741 0.36513 0.37190 0.37329 0.37657 0.38181 0.38797 0.39148 0.39648 0.40251 0.40945 0.41066 0.41225 0.41911 0.42340 0.42864 0.46048 0.46456 0.47054 0.48032 0.48831 0.49028 0.49582 0.50561 0.51060 0.51490 0.52890 0.54583 0.56688 0.56894 0.58488 0.59974 0.61218 0.61863 0.62852 0.64234 0.65418 0.66933 0.68021 0.68186 0.69324 0.71641 0.72964 0.73916 0.74902 0.77190 0.78091 0.78362 0.80950 0.81884 0.83609 0.84431 0.87690 0.89733 0.90195 0.91199 0.93176 0.94350 0.95016 0.95795 0.96487 0.98921 1.01626 1.03026 1.03453 1.03457 1.04058 1.06063 1.08330 1.10860 1.12640 1.13619 1.15860 1.18969 1.20330 1.21699 1.22410 1.26938 1.31096 1.34544 1.38301 1.39438 1.44365 1.45112 1.50912 1.65966 1.67675 5.86830 5.90062 5.90340 8.80438 22.24275 22.37396 22.39295 22.47184 22.50438 22.55358 22.55637 22.55973 22.58958 22.59462 22.63565 22.68676 22.69051 22.72222 22.75169 22.76644 22.78541 31.47182 41.52378 41.55584 217.70655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O N C C C 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 H H -0.048327 -0.253138 -0.248850 -0.436846 0.518866 0.479474 -0.380598 -0.384769 -0.358443 -0.463665 -0.286715 0.307536 -0.309532 0.097941 -0.328678 -0.341915 -0.229257 -0.223332 -0.103460 0.216439 -0.798048 0.228033 0.241519 0.310564 0.222700 0.272586 0.207347 0.313558 0.225137 0.286268 0.257276 0.259159 0.239620 0.272348 0.239203 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N C C C C C C C C C C C C C C C C C -0.048327 -0.253138 -0.248850 -0.123288 0.518866 0.479474 -0.152565 -0.143251 -0.047879 -0.240965 -0.014129 0.307536 -0.102184 0.097941 -0.103541 -0.055646 0.028019 0.035827 -0.103460 0.216439 -0.046877 0.00000 2.52795303e+00 3.65954605e-01 4.69345039e-02 5.08692203e+02 -2.60468723e+00 2.19026081e+02 1.99403946e+00 -7.43503788e-01 8.35728192e+01 -73.8995 -0.0015 0.0002 0.0008 1.6451 2.8720 6.8024 13.4700 23.1738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.8991 12.7390 23.1589 31.8007 44.5152 70.8149 83.8953 105.5828 111.7660 140.9109 169.4596 179.9756 222.9478 250.3748 271.2073 302.3328 321.6462 342.9899 377.8551 391.9160 406.1606 414.0622 472.6972 493.2957 506.8350 523.0769 533.7827 580.9686 621.9504 623.2913 638.1847 651.1952 666.7582 697.6564 727.0467 752.8646 777.3077 823.2151 826.7706 829.5938 849.9577 862.3089 880.8832 886.3292 928.9581 953.4226 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