Gaussian 09 GINC-KIMIK2023 CBGUSER 000249387 EM64L-G09RevD.01 3-Feb-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 221.5981999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,5,7,4,6,14,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s1s9s13;s11;s12s15;s9;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22536.inp" -scrdir="/scratch/" chk=000249387.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 15 15 16 14 8 13 23 24 5 6 9 7 11 8 10 8 12 14 17 13 18 15 19 16 20 14 16 21 22 1.7225 1.2026 1.402 1.0106 1.0093 1.4747 1.4315 1.3817 1.4312 1.3832 1.5171 1.3709 1.4994 1.3807 1.4066 1.0902 1.4318 1.0901 1.4117 1.0868 1.4116 1.0907 1.4087 1.3918 1.0909 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 3 3 10 1 1 9 11 11 16 12 12 15 3 3 3 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 23 24 24 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 17 17 13 18 18 15 19 19 16 20 20 10 14 14 9 13 13 16 21 21 15 22 22 118.2231 117.2045 113.3171 108.592 131.2565 120.1514 108.5266 130.9953 120.478 108.8837 122.1654 128.9508 109.4571 121.0911 129.4519 127.0121 128.4475 104.5402 118.0087 121.7874 120.2038 118.3514 121.0518 120.5931 118.1687 121.4802 120.3511 118.2658 120.9555 120.7788 119.139 121.9369 118.7854 117.8061 119.6602 122.5336 121.3192 118.8697 119.8111 120.6773 119.2264 120.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 3 3 10 10 11 11 21 21 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 10 14 10 14 7 11 7 11 8 10 8 10 14 17 14 17 8 12 8 12 15 19 15 19 2 7 2 7 13 18 13 18 2 6 2 6 16 20 16 20 1 13 1 13 3 14 3 14 16 21 16 21 15 22 15 22 1 9 1 9 12 22 12 22 -164.0676 20.2666 -22.7165 161.6177 0.0947 -179.8618 -179.9075 0.136 -0.1887 179.8411 179.8132 -0.157 179.9144 0.0192 -0.088 -179.9831 0.0389 -179.9455 -179.9992 0.0164 179.9364 -0.0213 -0.0158 -179.9734 -179.6063 0.2055 0.3613 -179.8269 -0.0664 -179.3615 179.9698 0.6747 179.6606 -0.1474 -0.3566 179.8353 -0.0103 179.9781 -179.9913 -0.0029 -179.4696 0.5716 0.4273 -179.5315 -175.2796 0.5239 4.0188 179.8224 0.0102 -179.9717 179.9683 -0.0135 0.0045 179.98 -179.9839 -0.0084 -5.0734 174.8846 179.2459 -0.796 -0.0045 -179.9798 179.9772 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6110 LenP2D= 20766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.01D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00827 0.00873 0.01458 0.01561 0.01605 0.01681 0.01730 0.01787 0.01841 0.01931 0.01993 0.02016 0.02067 0.02077 0.02100 0.02130 0.02179 0.02183 0.02196 0.02201 0.04481 0.14938 0.15994 0.16000 0.16000 0.16001 0.16004 0.16011 0.16100 0.19623 0.22005 0.22629 0.23333 0.24375 0.24562 0.24975 0.25002 0.25006 0.25026 0.25226 0.27999 0.30641 0.32004 0.34607 0.34718 0.34754 0.34804 0.34868 0.35001 0.35301 0.36228 0.38644 0.39755 0.41212 0.42878 0.43526 0.44340 0.45335 0.45826 0.46000 0.47259 0.47361 0.47840 0.49301 0.54125 0.96580 RFO step: Lambda=-2.21331740D-07. 1 2 0.00044967 0.00000052 0.00001820 0.00001820 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 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 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 3.46353 2.38576 2.61949 1.92279 1.91915 2.80428 2.69727 2.65589 2.70326 2.65730 2.84963 2.63739 2.84051 2.65082 2.66386 2.06717 2.70638 2.07105 2.68573 2.07016 2.68180 2.06945 2.69815 2.67656 2.07112 2.06936 2.09849 2.10421 2.08048 1.89577 2.30536 2.08205 1.89159 2.29992 2.09168 1.90010 2.13835 2.24474 1.90264 2.12511 2.25544 2.21861 2.22990 1.83467 2.05882 2.13510 2.08926 2.08309 2.09924 2.10086 2.06888 2.11934 2.09497 2.06563 2.09756 2.12000 2.11799 2.12338 2.04181 2.06860 2.05233 2.16225 2.11779 2.08267 2.08273 2.09730 2.09658 2.08931 3.13940 -0.00082 -0.00369 3.13927 0.00002 -3.14137 3.14142 0.00003 -0.00007 3.14147 -3.14150 0.00004 3.14158 -0.00021 -0.00022 3.14117 0.00004 -3.14159 3.14146 -0.00017 3.14153 -0.00009 0.00016 -3.14146 3.14151 0.00009 -0.00003 -3.14145 0.00035 -3.14101 -3.14130 0.00052 -3.14150 -0.00008 0.00014 3.14155 0.00010 -3.14154 -3.14154 0.00000 3.14107 0.00001 -0.00033 -3.14139 -3.14082 -0.00053 0.00054 3.14083 -0.00008 3.14156 3.14154 -0.00001 -0.00001 3.14152 -3.14156 -0.00002 -0.00042 3.14065 -3.14070 0.00037 0.00000 -3.14153 3.14155 0.00002 -0.00012 0.00002 -0.00012 -0.00009 -0.00008 0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00005 0.00006 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00014 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00002 0.00003 0.00002 0.00006 -0.00008 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00025 0.00018 0.00006 0.00007 -0.00002 0.00003 -0.00007 0.00007 -0.00007 0.00016 -0.00009 0.00005 -0.00007 0.00008 0.00000 0.00005 0.00000 0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00008 -0.00001 -0.00001 0.00000 -0.00009 -0.00028 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00000 0.00008 -0.00005 0.00003 -0.00006 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00011 0.00009 0.00002 -0.00005 0.00010 -0.00005 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00007 -0.00030 0.00116 0.00079 -0.00002 -0.00006 0.00004 -0.00001 0.00005 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00004 0.00005 -0.00002 0.00001 0.00002 0.00005 0.00001 0.00001 -0.00005 -0.00005 0.00004 -0.00006 0.00010 0.00000 0.00000 -0.00012 -0.00006 -0.00018 -0.00005 0.00005 -0.00008 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00006 0.00003 0.00004 0.00001 -0.00029 0.00006 -0.00017 0.00018 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00025 0.00028 -0.00011 -0.00008 0.00001 -0.00001 0.00002 0.00000 -0.00029 0.00008 -0.00041 -0.00025 -0.00023 0.00003 -0.00006 0.00001 -0.00012 0.00012 0.00003 0.00013 0.00017 0.00008 0.00004 0.00005 -0.00002 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00028 0.00011 0.00001 0.00002 -0.00022 -0.00012 0.00034 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00004 0.00004 0.00001 -0.00005 0.00020 0.00003 -0.00023 -0.00005 0.00019 -0.00014 0.00005 0.00002 -0.00007 0.00000 0.00011 -0.00011 -0.00013 -0.00005 0.00018 0.00014 0.00018 -0.00032 -0.00002 -0.00005 0.00007 -0.00003 -0.00006 0.00009 0.00174 0.00036 0.00212 0.00075 -0.00004 -0.00017 0.00011 -0.00002 0.00004 0.00011 -0.00009 -0.00002 -0.00006 0.00020 0.00011 0.00037 0.00002 0.00004 0.00014 0.00016 0.00001 0.00005 -0.00014 -0.00011 -0.00007 -0.00003 -0.00014 -0.00010 -0.00027 -0.00039 -0.00018 -0.00031 0.00004 0.00001 0.00002 -0.00002 -0.00010 -0.00003 -0.00007 0.00000 0.00052 0.00009 0.00027 -0.00016 -0.00088 0.00044 -0.00075 0.00056 0.00007 0.00003 0.00004 -0.00001 0.00003 0.00008 -0.00004 0.00001 0.00053 0.00096 -0.00079 -0.00037 -0.00001 -0.00007 0.00003 -0.00002 -0.00064 -0.00017 -0.00023 -0.00019 -0.00016 0.00001 -0.00003 -0.00006 -0.00005 0.00006 0.00019 0.00003 0.00022 0.00001 0.00011 0.00005 0.00003 -0.00002 0.00002 0.00002 0.00006 0.00001 0.00024 0.00003 0.00001 0.00001 -0.00010 -0.00009 0.00018 0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00008 -0.00011 0.00023 -0.00003 -0.00020 -0.00005 0.00019 -0.00014 0.00004 0.00002 -0.00006 0.00002 0.00013 -0.00015 -0.00025 0.00005 0.00020 0.00009 0.00028 -0.00037 -0.00003 -0.00007 0.00010 -0.00002 -0.00010 0.00012 0.00181 0.00006 0.00329 0.00154 -0.00005 -0.00024 0.00015 -0.00003 0.00009 0.00010 -0.00009 -0.00007 -0.00008 0.00019 0.00015 0.00042 -0.00001 0.00005 0.00016 0.00021 0.00002 0.00005 -0.00019 -0.00015 -0.00002 -0.00009 -0.00004 -0.00011 -0.00026 -0.00051 -0.00025 -0.00049 -0.00001 0.00006 -0.00007 0.00000 -0.00012 -0.00005 -0.00006 0.00001 0.00058 0.00012 0.00031 -0.00015 -0.00117 0.00050 -0.00092 0.00075 0.00009 0.00003 0.00006 0.00000 0.00002 0.00010 -0.00005 0.00002 0.00078 0.00123 -0.00090 -0.00044 0.00000 -0.00008 0.00005 -0.00002 3.46289 2.38559 2.61927 1.92260 1.91899 2.80429 2.69724 2.65583 2.70320 2.65735 2.84983 2.63743 2.84073 2.65083 2.66397 2.06723 2.70640 2.07103 2.68576 2.07018 2.68186 2.06946 2.69840 2.67659 2.07112 2.06936 2.09839 2.10413 2.08067 1.89579 2.30534 2.08205 1.89163 2.29989 2.09166 1.90013 2.13833 2.24472 1.90266 2.12511 2.25542 2.21865 2.22998 1.83456 2.05905 2.13507 2.08907 2.08304 2.09943 2.10072 2.06891 2.11937 2.09490 2.06565 2.09769 2.11985 2.11775 2.12343 2.04201 2.06869 2.05261 2.16188 2.11776 2.08260 2.08283 2.09728 2.09648 2.08943 3.14121 -0.00076 -0.00040 3.14081 -0.00003 3.14158 3.14157 0.00000 0.00002 3.14158 -3.14159 -0.00003 3.14150 -0.00002 -0.00007 3.14159 0.00004 -3.14154 -3.14157 0.00003 3.14154 -0.00004 -0.00003 3.14157 3.14148 0.00001 -0.00007 -3.14155 0.00008 -3.14152 -3.14155 0.00003 -3.14151 -0.00003 0.00007 3.14155 -0.00003 3.14159 3.14158 0.00002 -3.14154 0.00013 -0.00002 -3.14154 3.14120 -0.00003 -0.00038 3.14157 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14157 3.14158 0.00000 0.00036 -3.14130 -3.14159 -0.00007 -0.00001 3.14157 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000028 0.003503 0.000450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.527564e-07 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 15 15 16 14 8 13 23 24 5 6 9 7 11 8 10 8 12 14 17 13 18 15 19 16 20 14 16 21 22 1.8328 1.2625 1.3862 1.0175 1.0156 1.484 1.4273 1.4054 1.4305 1.4062 1.508 1.3956 1.5031 1.4028 1.4097 1.0939 1.4322 1.096 1.4212 1.0955 1.4191 1.0951 1.4278 1.4164 1.096 1.0951 -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 = 0.0|-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 = 0.0001|-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 13 13 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 3 3 10 1 1 9 11 11 16 12 12 15 3 3 3 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 23 24 24 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 17 17 13 18 18 15 19 19 16 20 20 10 14 14 9 13 13 16 21 21 15 22 22 120.2346 120.5626 119.2028 108.6198 132.0877 119.2925 108.3801 131.7757 119.8442 108.8678 122.5182 128.614 109.0133 121.7596 129.2271 127.1172 127.7639 105.1189 117.9619 122.3321 119.706 119.3521 120.2776 120.3703 118.5379 121.4294 120.0327 118.3517 120.1811 121.4671 121.352 121.6608 116.9872 118.5219 117.59 123.8881 121.3404 119.3282 119.3314 120.1662 120.1251 119.7087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 23 23 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 3 3 10 10 11 11 21 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 10 14 10 14 7 11 7 11 8 10 8 10 14 17 14 17 8 12 8 12 15 19 15 19 2 7 2 7 13 18 13 18 2 6 2 6 16 20 16 20 1 13 1 13 3 14 3 14 16 21 16 21 15 22 15 22 1 9 1 9 12 22 12 179.8742 -0.0472 -0.2113 179.8672 0.001 180.0129 179.9901 0.002 -0.0041 179.9931 -179.9948 0.0025 179.9994 -0.0122 -0.0125 179.9759 0.0025 -179.9998 -180.0077 -0.01 179.9961 -0.0053 0.0092 180.0077 179.9952 0.0054 -0.0018 -179.9916 0.0199 -179.9667 -179.9835 0.03 -179.9945 -0.0048 0.008 179.9977 0.0055 180.0029 180.0027 0.0001 -180.03 0.0004 -0.0187 -179.9883 180.0445 -0.0305 0.031 179.956 -0.0043 -180.0018 -180.0029 -0.0003 -0.0005 -180.004 180.0021 -0.0014 -0.0239 -180.054 -179.9486 0.0212 0.0 180.0035 -180.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,9,10,5,7,4,6,14,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s1s9s13;s11;s12s15;s9;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.887744 0.000000 3.020690 5.483864 0.000000 3.962316 3.559707 4.212866 0.000000 5.285471 3.559486 5.660637 1.474651 0.000000 4.483697 2.438138 3.680659 1.431496 2.360050 0.000000 6.316503 2.436573 6.055665 2.358867 1.431229 2.385817 0.000000 5.978808 1.202591 5.044910 2.399297 2.392974 1.517127 1.499412 0.000000 2.684371 4.812434 3.752601 1.381695 2.602092 2.438278 3.715968 3.710018 0.000000 4.034451 3.104674 2.443436 2.453131 3.669967 1.370862 3.732260 2.606884 2.855511 0.000000 5.874422 4.815719 6.783199 2.600734 1.383169 3.717548 2.443306 3.703921 3.293145 4.980858 0.000000 7.630544 3.126974 7.423957 3.672310 2.448578 3.745505 1.380670 2.604882 4.980932 5.066037 2.845778 0.000000 2.711626 4.512957 1.401986 2.813270 4.264586 2.406940 4.733831 3.870422 2.468670 1.431769 5.388764 6.112475 0.000000 1.722469 5.170962 2.457553 2.390183 3.822678 2.761270 4.692636 4.259756 1.406604 2.444775 4.673807 6.043068 1.408723 0.000000 7.284229 5.183938 8.040128 3.828832 2.397840 4.703436 2.775546 4.257702 4.679780 6.047970 1.411710 2.436020 6.641465 6.038811 0.000000 8.044781 4.511731 8.316727 4.241078 2.788276 4.719150 2.396794 3.844008 5.364098 6.087136 2.443880 1.411565 6.945578 6.610472 1.391770 0.000000 2.819178 5.720919 4.625110 2.164408 2.934064 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97438 1.00973 1.08620 0.92721 1.79269 1.79395 1.80243 0.22757 0.22755 0.22758 0.80151 0.81674 0.91696 0.71725 0.75228 0.96315 1.13244 0.85920 0.97541 0.83596 1.34399 1.10402 0.95921 0.38591 0.18640 0.33346 1.15913 0.83124 0.82334 0.77436 0.95169 0.98532 1.19816 0.18024 0.18294 0.55251 1.17426 0.81375 0.75004 0.43021 0.91634 0.92206 0.80031 -0.11724 -0.24080 0.22014 1.17433 0.81370 0.75696 0.42912 0.91557 0.93949 0.76213 -0.11355 -0.17083 0.21293 1.17431 0.81369 0.75003 0.46508 0.92710 0.91492 0.78355 -0.03216 -0.24670 0.23094 1.17429 0.81371 0.75081 0.45249 0.93420 0.90531 0.79283 -0.06284 -0.21186 0.23610 1.17453 0.81361 0.79224 0.30374 0.93375 0.88868 0.69003 0.42942 0.10722 0.16425 1.17430 0.81396 0.74708 0.53886 0.90721 0.95791 0.77939 0.05687 0.20268 0.22349 1.17428 0.81397 0.74478 0.59282 0.92296 0.94261 0.78390 0.18300 0.21442 0.23125 1.17431 0.81402 0.74934 0.54231 0.92396 0.94715 0.77220 0.08043 0.16227 0.24006 1.17436 0.81396 0.75434 0.56960 0.93736 0.95446 0.73429 0.07108 0.20164 0.21458 1.17438 0.81399 0.76433 0.29252 0.85187 0.92044 0.80196 -0.04873 -0.31272 0.17799 1.17428 0.81394 0.73935 0.67087 0.86587 0.86567 0.88652 0.11754 -0.00598 0.27284 1.17441 0.81408 0.75923 0.51278 0.92614 0.94275 0.73999 0.03008 0.08849 0.23596 1.17437 0.81414 0.75478 0.51400 0.94564 0.91368 0.76439 0.15949 -0.04854 0.24520 0.51418 0.21940 0.51346 0.20874 0.51970 0.23069 0.51525 0.20751 0.51795 0.24935 0.51821 0.24431 0.49764 0.19953 0.50223 0.19425 -1.4217 1.7614 -0.8590 2.4211 -75.7532 -98.7157 -103.1511 12.2775 4.2414 1.0494 16.7868 -6.1757 -10.6111 12.2775 4.2414 1.0494 56.5144 -3.4931 -3.9430 17.0081 -44.6965 -21.4731 27.4409 -18.2582 -2.3791 -5.0408 -3627.1681 -1412.1227 -111.8728 291.6693 107.2346 246.4603 4.5214 16.4904 3.4329 -862.9435 -809.6693 -257.2899 23.4240 10.7896 33.2238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,9,10,5,7,4,6,14,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s1s9s13;s11;s12s15;s9;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034410 0.000000 3.036956 5.531247 0.000000 4.098591 3.607990 4.251294 0.000000 5.434979 3.611825 5.708522 1.483964 0.000000 4.597523 2.483043 3.716524 1.427334 2.364741 0.000000 6.456411 2.485481 6.098203 2.363729 1.430502 2.390764 0.000000 6.087519 1.262490 5.069286 2.388163 2.388887 1.507962 1.503132 0.000000 2.795301 4.872647 3.764901 1.405438 2.640691 2.444487 3.746992 3.716219 0.000000 4.120465 3.141908 2.457303 2.475247 3.701686 1.395648 3.760086 2.616983 2.865644 0.000000 6.054434 4.882607 6.860676 2.638164 1.406182 3.747073 2.454740 3.719979 3.362807 5.039100 0.000000 7.799736 3.164627 7.485742 3.703729 2.475168 3.769865 1.402752 2.625635 5.041682 5.110230 2.868752 0.000000 2.796757 4.556634 1.386176 2.865292 4.324112 2.440984 4.780284 3.888717 2.504035 1.432153 5.480765 6.179225 0.000000 1.832822 5.211530 2.457194 2.412523 3.856877 2.764753 4.716077 4.256594 1.409653 2.438345 4.742740 6.093256 1.427801 0.000000 7.473203 5.248675 8.122587 3.872383 2.430385 4.738834 2.797050 4.283238 4.757027 6.110557 1.421228 2.457688 6.736417 6.113343 0.000000 8.239735 4.560567 8.398181 4.289830 2.829821 4.756362 2.423303 3.871479 5.447392 6.147779 2.473865 1.419147 7.036191 6.685408 1.416375 0.000000 2.902976 5.796411 4.627543 2.194623 2.990377 3.454701 4.313336 4.582647 1.093901 3.959032 3.243009 5.464945 3.480019 2.170722 4.659490 5.597691 0.000000 4.995805 2.960537 2.717930 3.463598 4.526520 2.165945 4.283590 2.898573 3.961402 1.095950 5.913018 5.521436 2.199835 3.443528 6.861550 6.706568 5.054919 0.000000 5.655234 5.794904 6.947064 2.971035 2.187222 4.296082 3.459091 4.575636 3.223591 5.445528 1.095479 3.964099 5.611669 4.629560 2.185962 3.461352 2.752458 6.421436 0.000000 8.613434 2.993150 7.970367 4.531317 3.464417 4.298787 2.170606 2.912026 5.917521 5.526026 3.963726 1.095104 6.738971 6.846197 3.458810 2.199035 6.441073 5.735834 5.059130 0.000000 8.112847 6.338379 9.035420 4.796332 3.422849 5.772814 3.892990 5.377953 5.509239 7.124447 2.178759 3.445675 7.653048 6.904904 1.095988 2.174432 5.224607 7.915519 2.506348 4.361066 0.000000 9.326948 5.315034 9.465618 5.383478 3.924727 5.795160 3.420844 4.793528 6.537107 7.177385 3.459461 2.184729 8.111256 7.780458 2.177750 1.095056 6.650399 7.674467 4.355455 2.540432 2.495959 0.000000 2.565236 6.497724 1.017495 4.834000 6.317211 4.530534 6.868222 5.952253 4.075351 3.377559 7.354261 8.268834 2.092175 2.669224 8.681735 9.086146 4.760157 3.731167 7.298161 8.824867 9.530418 10.169728 0.000000 4.046322 5.458118 1.015573 4.857150 6.250618 4.053621 6.430549 5.227687 4.592128 2.670562 7.495252 7.775773 2.093922 3.376442 8.680976 8.809528 5.526841 2.501290 7.693114 8.132739 9.646602 9.846298 1.753573 0.000000 0.9906168 0.2887514 0.2235806 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6094 LenP2D= 20645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.02D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.05555945367 -1089.07230353787 -0.016744084196 -1089.23657869245 -0.164275154589 -1089.22721620563 0.009362486820 -1089.31343393817 -0.086217732537 -1089.31841149365 -0.004977555478 -1089.31914903940 -0.000737545748 -1089.31931564519 -0.000166605796 -1089.31933134441 -0.000015699212 -1089.31930610643 0.000025237980 -1089.31930574526 0.000000361169 -1089.31930627789 -0.000000532632 -1089.31930637370 -0.000000095815 -1089.31930640319 -0.000000029488 -1089.31930640503 -0.000000001838 -1089.31930640522 -0.000000000186 -1089.31930640524 -0.000000000020 -1089.31930640522 0.000000000019 -1089.31930641 18 1.085762032621e+03 -4.708318074737e+03 1.458331376443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.59344574e-01 6.92992561e-01 -3.37937143e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.038044205 0.030315585 -0.000069984 0.010969181 -0.088026409 -0.000234005 0.005222873 0.004037824 -0.008401282 0.010277094 -0.012896960 0.000184613 -0.008775962 -0.014564982 0.000095210 0.019370432 0.008845667 -0.000708014 -0.011481214 0.006406704 0.000128609 -0.015300614 0.082186271 0.000061547 -0.002391463 0.005355243 -0.000505798 -0.014642819 0.000518523 -0.000182022 0.003828300 0.009265079 -0.000020624 0.011426135 -0.006300510 -0.000054098 -0.007915423 -0.016952601 0.005653260 0.027934426 -0.016123250 0.000064867 -0.000017196 0.015508837 -0.000025474 0.011964388 -0.010277062 -0.000025770 -0.000916453 0.002939299 -0.000177381 -0.001163232 -0.003699143 0.000296234 -0.001954252 0.005519149 -0.000001504 0.000750827 -0.003121613 0.000004412 0.002682134 0.002419132 -0.000015239 0.004450047 0.000563153 -0.000027867 -0.006663544 0.009255954 0.002252394 0.000390539 -0.011173890 0.001707916 0.088026409 0.017209273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.33431057060 -1089.33432600878 -0.000015438176 -1089.33431676808 0.000009240693 -1089.33433010915 -0.000013341070 -1089.33433062814 -0.000000518989 -1089.33433064538 -0.000000017238 -1089.33433065314 -0.000000007756 -1089.33433065338 -0.000000000245 -1089.33433065339 -0.000000000008 -1089.33433065340 -0.000000000013 -1089.33433065340 -0.000000000001 -1089.33433065 11 1.084933805577e+03 -4.679456947039e+03 1.444426881048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97467 1.01017 1.08647 0.93264 1.79101 1.79391 1.80259 0.22819 0.22802 0.22790 0.77390 0.81020 0.91515 0.73921 0.79797 0.98255 1.13255 0.85912 0.97932 0.86200 1.34340 1.06388 0.95244 0.40393 0.21342 0.34777 1.15902 0.83141 0.81170 0.75460 0.95528 0.98742 1.21532 0.18850 0.22970 0.55354 1.17428 0.81378 0.74790 0.45230 0.90666 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-0.04244 0.24950 0.51137 0.22211 0.51040 0.21301 0.51561 0.23903 0.51260 0.20913 0.51538 0.25506 0.51505 0.24984 0.48711 0.19026 0.49334 0.18662 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 Cl O N C C C C C C C C C C C C C H H H H H H H H -0.062406 -0.157837 -0.686478 0.309995 0.282422 0.245559 0.214608 -0.313337 -0.418967 -0.619740 -0.396298 -0.415457 0.666113 -0.369837 -0.216699 -0.235716 0.266520 0.276594 0.245361 0.278264 0.229560 0.235103 0.322632 0.320039 0.00000 -6.29166734e-01 6.64001933e-01 -2.39190866e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5992 1.6877 -0.0006 2.3250 -73.9059 -99.5445 -103.8090 14.5910 0.0004 0.0075 18.5139 -7.1247 -11.3893 14.5910 0.0004 0.0075 53.7938 -2.9173 -0.0709 17.3263 -52.5122 -0.0020 28.2828 -18.6467 -0.0384 -0.0260 -3695.1431 -1440.8693 -112.2647 345.9694 0.0034 271.4397 0.0690 0.1112 0.0345 -886.4185 -839.4436 -263.0321 0.1335 0.0704 37.7451 0 -1089.3343307 3.142E-9 5.719E-5 13.7646559,-5.2970198,-8.4676361,10.8480277,0.0002878,0.0056129 C01 [X(C13H8Cl1N1O1)] -0.6291667 0.6640019 -0.0002392 @ 0.000101456 -0.000073767 -0.000009522 0.000004734 -0.000024418 -0.000008542 -0.000014879 -0.000030006 -0.000048950 -0.000015888 0.000005304 -0.000003289 -0.000015535 -0.000067490 0.000016979 0.000026000 0.000065774 -0.000026509 0.000005052 0.000098285 -0.000022202 -0.000020226 -0.000048315 0.000031506 0.000062082 -0.000093955 0.000007253 -0.000032077 -0.000057181 -0.000041387 0.000029293 0.000019041 -0.000008802 -0.000003991 -0.000027607 0.000005022 -0.000079674 -0.000143860 0.000122574 -0.000175146 0.000274147 0.000000473 -0.000011829 0.000033259 0.000004363 0.000025957 -0.000012092 0.000001463 -0.000011485 0.000021344 -0.000007312 -0.000022158 0.000009214 -0.000009660 0.000001250 0.000012286 -0.000001880 0.000015791 0.000005129 0.000000319 -0.000006974 0.000009785 -0.000000152 0.000002779 -0.000010974 -0.000002909 0.000091646 -0.000034047 -0.000023603 0.000043823 0.000070143 0.000024766 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,9,10,5,7,4,6,14,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s1s9s13;s11;s12s15;s9;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249387 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,5,7,4,6,14,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s1s9s13;s11;s12s15;s9;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23016.inp" -scrdir="/scratch/" chk=000249387-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000068 0.004647 0.001967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.7619267596 184 428 184 59 59 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 24 24 24 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 0 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,9,10,5,7,4,6,14,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s1s9s13;s11;s12s15;s9;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034410 0.000000 3.036957 5.531247 0.000000 4.098590 3.607990 4.251294 0.000000 5.434979 3.611824 5.708522 1.483964 0.000000 4.597523 2.483043 3.716525 1.427334 2.364740 0.000000 6.456411 2.485480 6.098203 2.363729 1.430501 2.390763 0.000000 6.087519 1.262490 5.069287 2.388163 2.388886 1.507962 1.503132 0.000000 2.795301 4.872647 3.764901 1.405439 2.640691 2.444487 3.746992 3.716219 0.000000 4.120465 3.141908 2.457304 2.475247 3.701685 1.395649 3.760085 2.616983 2.865644 0.000000 6.054434 4.882607 6.860676 2.638164 1.406182 3.747072 2.454739 3.719978 3.362807 5.039099 0.000000 7.799736 3.164627 7.485742 3.703729 2.475168 3.769865 1.402752 2.625634 5.041682 5.110230 2.868752 0.000000 2.796758 4.556634 1.386177 2.865291 4.324111 2.440984 4.780283 3.888716 2.504035 1.432152 5.480764 6.179224 0.000000 1.832822 5.211530 2.457194 2.412523 3.856877 2.764753 4.716077 4.256595 1.409653 2.438345 4.742740 6.093256 1.427801 0.000000 7.473203 5.248675 8.122587 3.872383 2.430385 4.738833 2.797050 4.283238 4.757027 6.110557 1.421228 2.457688 6.736416 6.113343 0.000000 8.239736 4.560567 8.398182 4.289831 2.829821 4.756362 2.423304 3.871479 5.447393 6.147779 2.473866 1.419147 7.036191 6.685408 1.416375 0.000000 2.902976 5.796411 4.627543 2.194622 2.990378 3.454700 4.313336 4.582646 1.093900 3.959031 3.243009 5.464944 3.480018 2.170722 4.659490 5.597692 0.000000 4.995806 2.960537 2.717931 3.463598 4.526519 2.165945 4.283590 2.898573 3.961402 1.095950 5.913017 5.521435 2.199835 3.443528 6.861550 6.706568 5.054918 0.000000 5.655234 5.794904 6.947064 2.971035 2.187223 4.296082 3.459091 4.575636 3.223592 5.445528 1.095479 3.964099 5.611669 4.629560 2.185961 3.461352 2.752459 6.421436 0.000000 8.613434 2.993150 7.970367 4.531318 3.464417 4.298787 2.170606 2.912026 5.917522 5.526026 3.963726 1.095105 6.738971 6.846197 3.458810 2.199035 6.441073 5.735834 5.059130 0.000000 8.112846 6.338379 9.035420 4.796332 3.422849 5.772814 3.892990 5.377953 5.509238 7.124447 2.178759 3.445675 7.653047 6.904904 1.095988 2.174432 5.224607 7.915518 2.506347 4.361067 0.000000 9.326949 5.315033 9.465619 5.383479 3.924728 5.795160 3.420844 4.793528 6.537108 7.177385 3.459462 2.184729 8.111255 7.780458 2.177751 1.095056 6.650399 7.674466 4.355455 2.540432 2.495960 0.000000 2.565235 6.497724 1.017495 4.834000 6.317211 4.530534 6.868222 5.952253 4.075351 3.377559 7.354261 8.268833 2.092176 2.669223 8.681735 9.086147 4.760156 3.731167 7.298161 8.824867 9.530417 10.169729 0.000000 4.046322 5.458118 1.015573 4.857150 6.250617 4.053621 6.430549 5.227687 4.592128 2.670562 7.495252 7.775773 2.093922 3.376442 8.680976 8.809529 5.526840 2.501290 7.693115 8.132739 9.646602 9.846298 1.753574 0.000000 C13H8ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,9,10,5,7,4,6,14,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s1s9s13;s11;s12s15;s9;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9906168 0.2887514 0.2235806 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= 6786 NPrTT= 34812 LenC2= 6094 LenP2D= 20645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.02D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.08703439571 -1088.37860872803 0.708425667679 -1089.04244807609 -0.663839348054 -1089.30719208030 -0.264744004218 -1089.30571439238 0.001477687922 -1089.31954422881 -0.013829836431 -1089.33402999488 -0.014485766068 -1089.33422878140 -0.000198786523 -1089.33426803696 -0.000039255555 -1089.33427525916 -0.000007222203 -1089.33431473239 -0.000039473234 -1089.33431453965 0.000000192746 -1089.33431487534 -0.000000335690 -1089.33431503357 -0.000000158233 -1089.33431508761 -0.000000054040 -1089.33431509053 -0.000000002914 -1089.33431509062 -0.000000000092 -1089.33431509062 -0.000000000005 -1089.33431509066 -0.000000000034 -1089.33431509 19 1.084934032081e+03 -4.679457630605e+03 1.444427356674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021756. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 9.85D+02 2.16D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 1.60D+02 1.93D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 1.13D+00 1.22D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 1.14D-03 4.08D-03. 64 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 3.49D-07 4.92D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 3.63D-11 1.24D-06. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 7.26D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.329 15.152 181.045 0.011 0.009 58.870 587.529 31.448 446.158 0.017 0.042 87.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1249.300S Sat Feb 3 15:55:53 2018 -100.71900 -18.76169 -14.02821 -9.99227 -9.98070 -9.97620 -9.93170 -9.93052 -9.92679 -9.92635 -9.92320 -9.92266 -9.92048 -9.91960 -9.91718 -9.91702 -9.19794 -7.02341 -7.01007 -7.00987 -0.95193 -0.86981 -0.81893 -0.79862 -0.77240 -0.72576 -0.70197 -0.68609 -0.65845 -0.61028 -0.58725 -0.55517 -0.53649 -0.52080 -0.49566 -0.48032 -0.46130 -0.43260 -0.42449 -0.41359 -0.40512 -0.40007 -0.39236 -0.38935 -0.37160 -0.36395 -0.35868 -0.33652 -0.32848 -0.32238 -0.31193 -0.30339 -0.29882 -0.28720 -0.24195 -0.24025 -0.23673 -0.20850 -0.18480 -0.11906 -0.06968 -0.04279 -0.02965 -0.00868 0.01013 0.05080 0.08925 0.09703 0.10258 0.10386 0.11810 0.12231 0.12792 0.13301 0.14371 0.15789 0.17605 0.19153 0.19320 0.20788 0.21044 0.23455 0.24486 0.24713 0.26070 0.26767 0.27534 0.27622 0.28447 0.28828 0.30938 0.31112 0.31294 0.32506 0.33325 0.33954 0.35054 0.36063 0.36647 0.36856 0.37115 0.37497 0.37634 0.38427 0.38634 0.38730 0.40794 0.41394 0.43067 0.44016 0.44337 0.44652 0.45482 0.47007 0.47015 0.49692 0.51022 0.51186 0.53122 0.53427 0.54876 0.55334 0.58386 0.59829 0.60146 0.63125 0.64178 0.64809 0.67314 0.68446 0.68641 0.71313 0.74843 0.77897 0.78080 0.80041 0.81336 0.83013 0.83554 0.87528 0.89356 0.90907 0.93191 0.94853 0.97161 0.99043 1.00167 1.02301 1.02460 1.06922 1.12589 1.13427 1.14526 1.15558 1.16732 1.18671 1.22103 1.23582 1.27213 1.34010 1.36509 1.43184 1.45359 1.70605 5.86241 5.89963 5.91136 8.81837 22.22241 22.42720 22.48987 22.56938 22.58666 22.60117 22.61433 22.67060 22.69734 22.71350 22.72510 22.77688 22.80544 31.47684 41.55140 217.72304 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 Cl O N C C C C C C C C C C C C C H H H H H H H H -0.062382 -0.157851 -0.686520 0.310189 0.282509 0.245358 0.214683 -0.313311 -0.418991 -0.619855 -0.396310 -0.415462 0.666291 -0.370009 -0.216686 -0.235695 0.266519 0.276585 0.245334 0.278274 0.229555 0.235092 0.322632 0.320050 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 Cl O N C C C C C C C C C C C C C -0.062382 -0.157851 -0.043838 0.310189 0.282509 0.245358 0.214683 -0.313311 -0.152472 -0.343269 -0.150975 -0.137188 0.666291 -0.370009 0.012869 -0.000603 0.00000 6.93677949e-01 -5.96749082e-01 -2.39780865e-04 2.88329470e+02 1.51521207e+01 1.81044808e+02 1.11984918e-02 9.49430742e-03 5.88704379e+01 -6.0493 -2.7990 -0.0021 -0.0018 -0.0003 4.4496 74.7591 76.4904 138.2985 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 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 74.7586 76.4897 138.2959 140.8055 202.0943 220.0318 251.7578 253.3653 308.5108 346.7831 350.1544 410.1138 419.9634 431.7669 470.3978 486.9109 493.0160 525.5878 583.5753 601.6265 615.7475 657.1820 703.9592 721.4293 739.4670 749.2243 776.5376 826.0658 852.5833 884.3601 893.0309 914.0967 965.9114 978.0502 993.9826 1001.1508 1023.3698 1050.4736 1080.7403 1116.1272 1165.5635 1187.1422 1210.6624 1243.9100 1284.2455 1317.8893 1366.7290 1393.5045 1445.5402 1449.5739 1471.2766 1491.9185 1580.0954 1596.9757 1604.5062 1622.4987 1633.7458 1646.6364 3127.8620 3138.1886 3140.8122 3150.6351 3160.5002 3167.0769 3550.9914 3697.6013 5.4144 7.6359 7.4520 5.6081 4.7572 5.7390 5.9966 10.6794 7.7721 4.3100 6.0135 1.3978 2.2922 2.8344 1.1884 4.6633 4.0676 6.2908 6.7323 6.9381 5.1167 7.4541 4.7047 6.7289 5.8089 1.6890 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