Gaussian 09 GINC-KIMIK2024 CBGUSER 000246004 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 167.52939999999995 0 1 AuxInfo=1/0/N:9,7,6,8,10,11,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18ClO1O1NNC3CC3CC3C3HHHHHHH/rB:;;;;s4;s6;s1s6;s7;s2s5s8;s3s4s5;s7;s7;s4;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19860.inp" -scrdir="/scratch/" chk=000246004.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 000246004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 8 10 11 6 11 14 10 11 18 7 8 9 12 13 10 15 16 17 1.6993 1.2065 1.2129 1.4025 1.4356 1.0252 1.4465 1.4069 1.0314 1.5022 1.3662 1.5264 1.1106 1.1164 1.4619 1.0974 1.0965 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 10 10 11 4 4 7 6 6 6 9 9 12 1 1 6 7 7 7 15 15 16 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 14 14 11 18 18 7 8 8 9 12 13 12 13 13 6 10 10 15 16 17 16 17 17 5 8 8 4 5 5 123.0192 120.3258 116.6387 124.9497 117.9145 117.1355 117.019 119.0408 123.9398 110.4948 111.8167 109.526 110.2992 109.7825 104.7646 121.5586 114.7944 123.6464 111.0405 112.1782 111.3 107.5361 107.1393 107.4043 117.6446 128.5707 113.7847 119.9755 124.4669 115.5575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 6 6 14 14 11 11 18 18 10 10 18 18 4 4 4 8 8 8 4 4 7 7 6 6 6 12 12 12 13 13 13 1 1 6 6 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 7 8 7 8 3 5 3 5 2 8 2 8 3 4 3 4 9 12 13 9 12 13 1 10 1 10 15 16 17 15 16 17 15 16 17 2 5 2 5 179.6249 -0.1486 1.14 -178.6334 -179.659 0.4422 -1.1221 178.9791 -179.7827 0.2111 0.0222 -179.984 179.6305 -0.4758 -0.1758 179.7179 -98.0998 25.1689 140.8411 81.6615 -155.0698 -39.3977 179.576 -0.1508 -0.1808 -179.9076 -178.7001 60.9397 -59.4333 57.1553 -63.2049 176.4221 -57.7935 -178.1537 61.4733 0.3728 -179.6202 -179.8837 0.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3361 LenP2D= 11730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.08D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00415 0.01232 0.01324 0.01413 0.01455 0.01547 0.01844 0.01938 0.02105 0.04219 0.04360 0.05392 0.05534 0.05682 0.09274 0.12782 0.15631 0.15916 0.16001 0.16054 0.16682 0.20360 0.22099 0.23594 0.23892 0.24527 0.24975 0.25051 0.26133 0.29260 0.30666 0.31909 0.32443 0.32769 0.33669 0.34013 0.34217 0.35280 0.38227 0.39652 0.42679 0.43134 0.43600 0.47255 0.51330 0.87963 0.99938 RFO step: Lambda=-5.20136448D-07. 1 2 3 0.00258302 0.00000333 0.00000000 0.00000392 0.00000283 0.00000283 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.40374 2.37822 2.37771 2.64423 2.66556 1.93186 2.70410 2.64834 1.93689 2.85913 2.60823 2.93656 2.09274 2.08395 2.77888 2.08602 2.08762 2.08487 2.18706 2.09001 2.00607 2.23643 2.02128 2.02547 2.02909 2.06786 2.18562 1.95456 1.90885 1.90200 1.91829 1.90651 1.87170 2.10837 2.03563 2.13917 1.92002 1.94771 1.93071 1.88709 1.88798 1.88866 2.10132 2.21625 1.96561 2.14194 2.17102 1.97021 3.10877 0.00283 -0.04312 3.13413 3.13937 0.00300 0.00764 -3.12873 -3.14039 -0.00020 0.00155 -3.14144 -3.14055 -0.00428 0.00069 3.13696 -1.55756 0.57330 2.61434 1.54567 -2.60665 -0.56561 3.12736 -0.00798 0.02491 -3.11043 3.12541 1.03082 -1.07296 0.99995 -1.09464 3.08477 -1.04911 3.13949 1.03571 0.01113 -3.12895 -3.13647 0.00663 0.00006 0.00011 0.00013 -0.00013 0.00002 0.00000 -0.00001 -0.00008 0.00001 0.00010 0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00009 0.00005 0.00001 0.00006 -0.00006 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00007 0.00000 -0.00007 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00008 -0.00006 0.00009 -0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00009 0.00006 -0.00008 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00031 0.00014 0.00005 0.00028 -0.00040 -0.00003 -0.00030 0.00013 -0.00011 -0.00034 -0.00004 0.00020 -0.00002 -0.00013 -0.00028 -0.00001 0.00004 0.00004 0.00004 0.00002 -0.00007 -0.00008 0.00039 -0.00030 -0.00016 -0.00037 0.00054 -0.00036 0.00014 0.00015 0.00008 -0.00013 0.00014 -0.00024 -0.00012 0.00035 -0.00003 -0.00006 -0.00016 0.00009 0.00005 0.00012 0.00021 -0.00018 -0.00007 0.00001 -0.00014 0.00013 0.00068 0.00023 -0.00040 -0.00084 0.00111 -0.00092 0.00213 0.00011 -0.00125 -0.00041 -0.00095 -0.00010 -0.00104 0.00102 -0.00135 0.00072 0.00137 0.00134 0.00167 0.00183 0.00180 0.00213 0.00040 0.00049 -0.00007 0.00002 -0.00068 -0.00073 -0.00074 -0.00068 -0.00073 -0.00073 -0.00081 -0.00087 -0.00087 0.00060 -0.00032 0.00051 -0.00040 -0.00020 -0.00007 0.00004 -0.00037 0.00036 0.00003 0.00027 -0.00017 0.00011 0.00045 0.00008 -0.00022 0.00005 0.00006 0.00047 0.00003 0.00001 -0.00001 0.00003 -0.00008 0.00006 0.00024 -0.00061 0.00037 -0.00003 0.00050 -0.00047 0.00053 -0.00036 -0.00022 -0.00004 0.00018 -0.00012 0.00048 0.00007 -0.00055 -0.00002 0.00022 0.00019 -0.00016 -0.00004 -0.00022 -0.00020 0.00014 0.00006 0.00010 0.00018 -0.00027 0.00023 0.00053 0.00113 0.00143 0.00138 -0.00084 0.00052 -0.00171 0.00033 -0.00015 -0.00016 -0.00064 -0.00161 0.00065 -0.00112 0.00114 0.00271 0.00276 0.00229 0.00241 0.00246 0.00200 -0.00041 0.00007 -0.00009 0.00039 0.00088 0.00095 0.00094 0.00101 0.00108 0.00107 0.00107 0.00113 0.00113 -0.00031 0.00021 -0.00077 -0.00025 0.00012 0.00007 0.00009 -0.00009 -0.00004 0.00000 -0.00004 -0.00004 0.00001 0.00011 0.00004 -0.00002 0.00004 -0.00008 0.00019 0.00002 0.00005 0.00003 0.00007 -0.00006 -0.00001 0.00016 -0.00022 0.00006 -0.00020 0.00013 0.00007 0.00017 -0.00022 -0.00007 0.00004 0.00005 0.00002 0.00024 -0.00004 -0.00020 -0.00005 0.00017 0.00003 -0.00007 0.00002 -0.00010 0.00003 -0.00002 -0.00001 0.00011 0.00004 -0.00014 0.00091 0.00076 0.00074 0.00059 0.00249 -0.00176 0.00265 -0.00160 -0.00093 -0.00056 -0.00111 -0.00075 -0.00265 0.00167 -0.00247 0.00186 0.00408 0.00409 0.00396 0.00424 0.00426 0.00412 -0.00001 0.00056 -0.00017 0.00040 0.00020 0.00021 0.00021 0.00033 0.00035 0.00034 0.00025 0.00027 0.00026 0.00029 -0.00010 -0.00026 -0.00065 3.40386 2.37829 2.37780 2.64415 2.66552 1.93187 2.70406 2.64829 1.93689 2.85924 2.60827 2.93653 2.09278 2.08387 2.77907 2.08604 2.08766 2.08490 2.18713 2.08995 2.00606 2.23659 2.02106 2.02553 2.02890 2.06799 2.18569 1.95473 1.90864 1.90193 1.91834 1.90655 1.87172 2.10861 2.03559 2.13897 1.91997 1.94788 1.93075 1.88702 1.88800 1.88856 2.10135 2.21623 1.96560 2.14205 2.17107 1.97007 3.10968 0.00358 -0.04238 3.13472 -3.14132 0.00125 0.01029 -3.13033 -3.14132 -0.00076 0.00044 3.14100 3.13998 -0.00261 -0.00178 3.13882 -1.55348 0.57739 2.61830 1.54991 -2.60240 -0.56149 3.12735 -0.00742 0.02474 -3.11003 3.12560 1.03103 -1.07275 1.00028 -1.09429 3.08511 -1.04886 3.13975 1.03597 0.01142 -3.12905 -3.13673 0.00598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000043 0.007910 0.002583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244015e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 8 10 11 6 11 14 10 11 18 7 8 9 12 13 10 15 16 17 1.8012 1.2585 1.2582 1.3993 1.4106 1.0223 1.4309 1.4014 1.025 1.513 1.3802 1.554 1.1074 1.1028 1.4705 1.1039 1.1047 1.1033 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 11 10 10 11 4 4 7 6 6 6 9 9 12 1 1 6 7 7 7 15 15 16 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 14 14 11 18 18 7 8 8 9 12 13 12 13 13 6 10 10 15 16 17 16 17 17 5 8 8 4 5 5 125.3093 119.7489 114.9394 128.1382 115.8108 116.0509 116.2585 118.4798 125.2265 111.9881 109.3691 108.9765 109.9102 109.2347 107.2405 120.8007 116.6331 122.5653 110.0088 111.5958 110.6217 108.1225 108.1736 108.2122 120.397 126.9819 112.621 122.7244 124.3903 112.8845 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 14 14 6 6 14 14 11 11 18 18 10 10 18 18 4 4 4 8 8 8 4 4 7 7 6 6 6 12 12 12 13 13 13 1 1 6 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 7 8 7 8 3 5 3 5 2 8 2 8 3 4 3 4 9 12 13 9 12 13 1 10 1 10 15 16 17 15 16 17 15 16 17 2 5 2 178.1194 0.1621 -2.4703 179.5723 -180.1271 0.1721 0.4376 -179.2632 -179.9311 -0.0113 0.089 180.0088 180.0597 -0.2454 0.0395 179.7345 -89.2418 32.8477 149.7909 88.5602 -149.3503 -32.4071 179.1847 -0.4572 1.4273 -178.2147 179.0725 59.0616 -61.476 57.2928 -62.7181 176.7443 -60.1097 179.8794 59.3418 0.6376 -179.2758 -179.7064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22404 0.97451 1.00932 1.09266 0.92047 1.79365 1.79271 1.80263 0.22742 0.22732 0.22733 0.81507 0.80506 0.92206 0.72289 0.70444 0.94865 1.13244 0.85922 0.97398 0.83225 1.28408 1.10394 1.02533 0.39900 0.22312 0.35314 1.13243 0.85926 0.97166 0.82796 1.18691 1.16427 1.06633 0.31876 0.30426 0.37712 1.15916 0.83113 0.82586 0.74695 0.96378 0.98857 1.16383 0.09101 0.20579 0.46571 1.15923 0.83106 0.83307 0.72956 0.99232 0.96087 1.15157 0.22525 0.05825 0.46812 1.17442 0.81400 0.76708 0.25576 0.88409 0.88903 0.77841 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AuxInfo=1/0/N:9,7,6,8,10,11,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18ClO1O1NNC3CC3CC3C3HHHHHHH/rB:;;;;s4;s6;s1s6;s7;s2s5s8;s3s4s5;s7;s7;s4;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.094712 0.000000 5.932391 4.688159 0.000000 4.065854 4.095140 2.343439 0.000000 4.073024 2.335349 2.353535 2.343321 0.000000 2.774022 3.677828 3.639901 1.399268 2.768332 0.000000 3.190623 5.009790 4.811841 2.473937 4.275668 1.512988 0.000000 1.801182 2.443937 4.131370 2.388475 2.414284 1.380215 2.569664 0.000000 3.786944 5.708850 5.482780 3.311837 5.043629 2.542540 1.553959 3.409298 0.000000 2.789510 1.258501 3.695518 2.839012 1.430948 2.500474 3.923522 1.470521 4.692185 0.000000 4.674299 3.659243 1.258229 1.410554 1.401439 2.495841 3.821663 2.873383 4.577771 2.547261 0.000000 4.184386 5.777067 4.771037 2.590378 4.713612 2.151028 1.107431 3.398897 2.193921 4.619636 3.983773 0.000000 2.757127 5.105692 5.659908 3.335780 4.811669 2.142514 1.102777 2.736799 2.181744 4.182926 4.588128 1.779449 0.000000 4.875726 5.116449 2.525252 1.022299 3.258168 2.103008 2.618738 3.315228 3.334575 3.861029 2.061754 2.344691 3.597555 0.000000 4.506605 6.720393 6.423449 4.245410 6.102206 3.492112 2.192535 4.376077 1.103875 5.725686 5.574841 2.514643 2.520010 4.109111 0.000000 4.539913 5.954400 5.011480 3.127846 4.944674 2.815583 2.213338 3.808214 1.104719 4.872473 4.288832 2.573630 3.111033 2.976111 1.788176 0.000000 3.273605 5.327922 5.887990 3.784505 5.063668 2.818873 2.199914 3.245382 1.103266 4.482749 4.878512 3.110955 2.524027 4.049324 1.787577 1.788698 0.000000 4.874755 2.519268 2.564943 3.269620 1.024956 3.793284 5.300087 3.341592 6.029969 2.091725 2.067903 5.711301 5.823029 4.099032 7.099742 5.871132 6.007515 0.000000 1.1675195 0.8508277 0.5157370 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3350 LenP2D= 11671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -951.887100955959 -951.638591368742 0.248509587218 -952.094163200170 -0.455571831429 -952.152748553601 -0.058585353430 -952.173627773904 -0.020879220304 -952.180527877433 -0.006900103529 -952.181152595901 -0.000624718468 -952.181196674861 -0.000044078959 -952.181205274805 -0.000008599944 -952.181206146879 -0.000000872074 -952.181128585995 0.000077560883 -952.181128581812 0.000000004184 -952.181128616518 -0.000000034706 -952.181128752373 -0.000000135856 -952.181128770646 -0.000000018272 -952.181128771091 -0.000000000445 -952.181128771146 -0.000000000055 -952.181128771142 0.000000000004 -952.181128771 18 9.492485049761e+02 -3.648697016312e+03 1.044538451087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44430256e+00 -1.28143772e+00 2.42251056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.039438865 0.038757027 0.000523285 0.016557986 0.077688955 -0.011281683 0.049864328 -0.047329975 -0.000839570 0.002551373 0.019345571 -0.003874960 -0.018677018 -0.011098294 0.003757732 0.007425592 -0.017124500 0.008168354 -0.006195074 0.001499128 0.014430618 0.029114664 -0.019387824 -0.001751275 -0.008917806 0.001006160 -0.009534143 0.004505968 -0.070234180 0.007404188 -0.041081916 0.029992191 0.001499025 0.004068560 0.000773500 -0.002464544 0.003863134 -0.002525503 -0.005567296 0.003755073 0.003116646 -0.000004272 -0.004209883 -0.001729419 0.001348909 0.003183386 -0.003945491 -0.002404039 0.000295452 0.002117064 -0.000352856 -0.006664953 -0.000921057 0.000942529 0.077688955 0.021502675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.196226647733 -952.196533750310 -0.000307102577 -952.196532187269 0.000001563041 -952.196534370087 -0.000002182818 -952.196562162702 -0.000027792614 -952.196561633645 0.000000529057 -952.196562369155 -0.000000735510 -952.196562386880 -0.000000017725 -952.196562445227 -0.000000058347 -952.196562446884 -0.000000001657 -952.196562446958 -0.000000000074 -952.196562446971 -0.000000000013 -952.196562446955 0.000000000016 -952.196562447 13 9.487003816533e+02 -3.625405226922e+03 1.033154125206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.724611 -18.765950 -18.760405 -14.084555 -14.068108 -10.065598 -10.037442 -10.007352 -9.984447 -9.945526 -9.918088 -9.203349 -7.029669 -7.015126 -7.014638 -1.004380 -0.972503 -0.917867 -0.867381 -0.815975 -0.749840 -0.705562 -0.644842 -0.627843 -0.583404 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137.016883 29.117678 29.117262 22.043957 22.043840 15.958891 15.957201 15.956447 15.954291 15.957103 15.957678 21.398552 20.478809 20.498201 20.498484 2.257103 2.562200 2.201917 2.184239 2.451686 1.857760 1.948453 1.602037 1.884751 1.515420 1.742579 1.577313 1.531451 1.264942 1.423778 1.084559 2.233995 1.965772 1.726595 1.540685 2.317765 1.243433 1.148654 1.556736 2.126785 2.416587 2.171856 2.383972 2.455295 2.016597 1.942601 2.269081 2.726672 1.463889 2.222972 1.401513 1.172719 1.329106 1.808298 2.336303 1.136441 1.066107 1.526822 1.323367 1.419706 1.817985 1.661611 1.440502 1.175865 1.420101 2.029467 1.470925 2.100863 1.219413 1.376650 1.985207 1.733590 1.489697 2.067914 2.076701 2.132759 3.127748 1.764626 1.728615 1.733494 3.495192 2.596990 3.340814 2.354293 2.898703 2.147397 2.475804 2.358735 2.755245 2.738603 2.757752 2.939955 2.593357 2.599758 2.907441 2.691474 3.038441 2.765667 2.870235 2.700769 2.713907 2.913094 3.037326 3.038264 2.962133 2.943704 2.603212 2.618747 2.784044 2.599296 3.101099 2.962581 3.375764 3.479573 3.690234 5.129489 5.179679 16.514866 16.580714 16.509608 34.891250 57.405611 57.398450 57.402678 57.401316 57.380941 57.395559 80.074904 80.075270 105.846270 105.843483 561.989555 9.487003816533D+02 PT649.800S 2018-01-31T14:25:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N C C C C C C H H H H H H H 0.045958 -0.186491 -0.208975 -0.441774 -0.409296 0.526133 -0.507558 -0.436884 -0.666203 0.259404 0.137449 0.219324 0.252755 0.345679 0.234538 0.224340 0.246972 0.364630 0.00000 -10.06560 -10.03744 -10.00735 -9.98445 -9.94553 -9.91809 -9.20335 -7.02967 -7.01513 -7.01464 -1.00438 -0.97250 -0.91787 -0.86738 -0.81598 -0.74984 -0.70556 -0.64484 -0.62784 -0.58340 -0.54423 -0.53664 -0.47396 -0.45045 -0.43427 -0.42274 -0.40864 -0.39337 -0.38122 -0.37745 -0.37366 -0.34924 -0.33864 -0.33228 -0.29993 -0.28583 -0.25897 -0.25584 -0.22914 -0.22258 -0.09264 -0.05107 -0.03578 0.03184 0.04248 0.06886 0.08058 0.08519 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.72461 -18.76595 -18.76040 -14.08455 -14.06811 -10.06560 -10.03744 -10.00735 -9.98445 -9.94553 -9.91809 -9.20335 -7.02967 -7.01513 -7.01464 -1.00438 -0.97250 -0.91787 -0.86738 -0.81598 -0.74984 -0.70556 -0.64484 -0.62784 -0.58340 -0.54423 -0.53664 -0.47396 -0.45045 -0.43427 -0.42274 -0.40864 -0.39337 -0.38122 -0.37745 -0.37366 -0.34924 -0.33864 -0.33228 -0.29993 -0.28583 -0.25897 -0.25584 -0.22914 -0.22258 -0.09264 -0.05107 -0.03578 0.03184 0.04248 0.06886 0.08058 0.08519 0.09402 0.11700 0.13140 0.13812 0.14559 0.16475 0.16514 0.17522 0.19685 0.20178 0.22289 0.24073 0.24307 0.25294 0.27926 0.28423 0.28771 0.30829 0.31321 0.32064 0.35235 0.37039 0.37919 0.40408 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0.02112 0.17022 0.00043 -0.00582 -0.02819 -0.08567 -0.00623 -0.01105 -0.00888 0.00705 -0.00619 0.03726 -0.03671 0.08928 0.00577 0.03502 -0.03771 -0.03948 -0.00418 -0.00261 -0.05301 -0.10269 0.04895 0.06249 0.01389 -0.09905 -0.07882 -0.05106 -0.01522 -0.07005 0.02918 -0.02081 0.09910 -0.05589 0.00601 0.00321 -0.08015 -0.09714 0.02740 0.02087 -0.12239 -0.15955 0.04914 0.07253 -0.01302 -0.03411 -0.01160 0.43262 -0.24712 -0.06386 -0.11835 0.09570 -0.26596 0.47258 0.17868 0.59223 -0.13060 0.10653 0.12046 0.05499 0.03989 -0.22200 0.86781 -0.29720 -0.64352 0.13211 -0.03907 0.02305 -0.00067 -0.01326 0.00786 -0.02156 0.00216 -0.00759 -0.00896 -0.00187 -0.00092 -0.00188 -0.01108 0.00572 -0.00295 -0.00183 -0.00439 0.00006 -0.00024 -0.00023 0.00101 -0.00002 -0.00002 -0.00048 0.00078 0.00126 0.00069 0.00004 0.00168 -0.00020 0.00001 0.00026 0.02151 0.01467 -0.02026 -0.00441 -0.00279 0.00665 0.00063 -0.03284 0.00699 -0.03271 -0.03963 0.01032 0.10354 -0.01607 -0.00523 0.00820 0.03909 -0.05905 -0.04694 -0.00597 0.03076 -0.01448 -0.00195 -0.00547 0.00214 -0.03910 0.00001 0.00471 0.00757 -0.00228 -0.00558 -0.00588 -0.27196 0.35646 0.15294 1.74730 -0.01922 -0.09626 -0.24218 -0.80754 -0.16736 -0.15565 0.23213 -0.04351 -0.17832 0.03379 0.21919 0.07287 -0.02250 0.07725 -0.53120 0.21982 -0.38952 0.34206 -0.02789 -0.66287 0.27747 0.21728 -0.32693 -0.28249 -0.17755 -0.01923 -0.07973 -0.23107 0.04223 0.10338 -0.14599 -0.04232 0.00099 -0.14944 -0.29415 -0.28438 0.06077 -0.13085 0.04493 0.11427 0.27107 0.05589 0.10268 0.31316 0.00859 -2.51403 0.85640 1.04414 -0.27142 0.11643 0.21839 -0.96936 -0.55194 -0.49046 -0.17644 -0.07104 0.08291 -0.04741 0.05370 0.33395 0.77380 -0.02179 0.87420 -0.54073 0.09923 -0.15428 -0.00356 0.02251 -0.03592 -0.12357 -0.03919 0.01928 0.04905 0.02392 -0.01360 -0.03314 -0.03163 -0.04799 0.00477 -0.00122 -0.02528 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97494 1.00954 1.09512 0.92473 1.79290 1.79152 1.80279 0.22790 0.22790 0.22759 0.80013 0.78361 0.92079 0.75708 0.73284 0.96442 1.13255 0.85913 0.97857 0.85579 1.27897 1.06404 1.02581 0.41313 0.24238 0.36933 1.13253 0.85918 0.97569 0.85153 1.16482 1.14363 1.06983 0.33370 0.31891 0.39074 1.15913 0.83113 0.82711 0.73538 0.97429 0.99669 1.15893 0.07908 0.19868 0.45630 1.15920 0.83108 0.83339 0.72081 1.00495 0.96375 1.14754 0.22851 0.03948 0.46112 1.17445 0.81402 0.76831 0.27586 0.88397 0.88317 0.77404 -0.08998 -0.16322 0.16833 1.17424 0.81424 0.72286 0.66269 0.85196 0.93484 0.89688 0.09583 0.21828 0.12699 1.17429 0.81403 0.72462 0.74679 0.83478 0.84997 0.91095 0.04443 -0.01051 0.28263 1.17425 0.81440 0.72676 0.68213 0.90851 0.93260 0.86077 0.19442 0.22554 0.13114 1.17451 0.81407 0.79087 0.18036 0.88529 0.84532 0.76573 0.08465 0.05498 0.15797 1.17444 0.81442 0.79214 0.13291 0.85297 0.86360 0.79205 0.14896 0.13106 0.15659 0.51179 0.27217 0.50755 0.23407 0.48620 0.16374 0.50961 0.25634 0.51025 0.27132 0.50838 0.24647 0.48095 0.14959 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N C C C C C C H H H H H H H -0.001625 -0.219681 -0.240570 -0.416728 -0.389831 0.511063 -0.498812 -0.371986 -0.650530 0.246255 0.140857 0.216042 0.258386 0.350063 0.234052 0.218430 0.245156 0.369458 0.00000 -1.56879125e+00 -1.40138466e+00 2.34206329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9875 -3.5620 0.5953 5.3798 -69.8659 -83.3896 -70.4873 7.9529 -0.5784 -0.5440 4.7150 -8.8087 4.0936 7.9529 -0.5784 -0.5440 32.6063 -65.5282 -2.4667 -21.4514 3.2556 -0.9943 16.9701 -12.4330 5.6195 1.6225 -1344.7863 -1190.2987 -142.5873 127.8869 -10.3228 58.5864 -10.3494 -1.0621 -11.2643 -483.6375 -255.3098 -207.0729 -4.4806 3.5394 18.1950 0 -952.1965624 5.485E-9 9.662E-5 3.5055037,-6.5490307,3.0435271,5.9127903,-0.430022,-0.404426 C01[X(C6H7Cl1N2O2)] -1.5687912 -1.4013847 0.2342063 @ -0.000027496 0.000059199 0.000009611 0.000060899 0.000093096 -0.000005527 0.000052720 -0.000118055 -0.000175702 -0.000138200 0.000067622 -0.000084756 -0.000076012 -0.000161599 -0.000064977 0.000283164 -0.000143391 -0.000057409 -0.000165729 -0.000004184 -0.000049941 -0.000046262 0.000035119 0.000028693 0.000023444 0.000013534 0.000041599 -0.000038773 -0.000094121 -0.000024373 0.000037269 0.000222348 0.000402826 0.000021960 -0.000017720 0.000008266 0.000022680 -0.000000151 -0.000001561 -0.000000219 -0.000004952 -0.000011065 0.000006248 -0.000003721 0.000017092 -0.000014703 -0.000002090 -0.000008154 0.000007313 -0.000012974 -0.000003148 -0.000008302 0.000072040 -0.000021474 167.52939999999995 AuxInfo=1/0/N:9,7,6,8,10,11,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18ClO1O1NNC3CC3CC3C3HHHHHHH/rB:;;;;s4;s6;s1s6;s7;s2s5s8;s3s4s5;s7;s7;s4;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000246004 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.52939999999995 0 1 AuxInfo=1/0/N:9,7,6,8,10,11,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18ClO1O1NNC3CC3CC3C3HHHHHHH/rB:;;;;s4;s6;s1s6;s7;s2s5s8;s3s4s5;s7;s7;s4;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17790.inp" -scrdir="/scratch/" chk=000246004-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 000246004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000400 0.000097 0.031026 0.012871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.770901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.3541695896 132 304 132 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:9,7,6,8,10,11,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18ClO1O1NNC3CC3CC3C3HHHHHHH/rB:;;;;s4;s6;s1s6;s7;s2s5s8;s3s4s5;s7;s7;s4;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.094711 0.000000 5.932390 4.688160 0.000000 4.065854 4.095141 2.343439 0.000000 4.073024 2.335349 2.353535 2.343322 0.000000 2.774021 3.677828 3.639901 1.399269 2.768333 0.000000 3.190622 5.009790 4.811841 2.473937 4.275668 1.512988 0.000000 1.801182 2.443937 4.131370 2.388476 2.414284 1.380215 2.569664 0.000000 3.786944 5.708850 5.482779 3.311836 5.043629 2.542539 1.553959 3.409298 0.000000 2.789510 1.258502 3.695517 2.839011 1.430947 2.500474 3.923522 1.470521 4.692184 0.000000 4.674298 3.659243 1.258229 1.410554 1.401439 2.495842 3.821663 2.873383 4.577771 2.547260 0.000000 4.184385 5.777067 4.771037 2.590378 4.713612 2.151028 1.107431 3.398897 2.193920 4.619636 3.983773 0.000000 2.757126 5.105692 5.659908 3.335780 4.811670 2.142514 1.102777 2.736799 2.181745 4.182925 4.588128 1.779449 0.000000 4.875726 5.116449 2.525252 1.022299 3.258168 2.103009 2.618738 3.315229 3.334575 3.861029 2.061754 2.344691 3.597556 0.000000 4.506606 6.720394 6.423448 4.245410 6.102207 3.492113 2.192535 4.376077 1.103875 5.725686 5.574842 2.514643 2.520011 4.109112 0.000000 4.539913 5.954400 5.011479 3.127846 4.944674 2.815583 2.213339 3.808214 1.104718 4.872472 4.288831 2.573630 3.111034 2.976111 1.788177 0.000000 3.273605 5.327923 5.887990 3.784504 5.063669 2.818872 2.199914 3.245382 1.103266 4.482749 4.878512 3.110954 2.524027 4.049324 1.787577 1.788698 0.000000 4.874754 2.519269 2.564943 3.269620 1.024955 3.793284 5.300086 3.341592 6.029968 2.091725 2.067903 5.711300 5.823029 4.099031 7.099742 5.871131 6.007515 0.000000 C6H7ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:9,7,6,8,10,11,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18ClO1O1NNC3CC3CC3C3HHHHHHH/rB:;;;;s4;s6;s1s6;s7;s2s5s8;s3s4s5;s7;s7;s4;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;; 1.1675194 0.8508278 0.5157371 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= 3570 NPrTT= 18017 LenC2= 3350 LenP2D= 11671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -951.896963523788 -951.011307354508 0.885656169280 -951.640985356183 -0.629678001675 -952.166581042763 -0.525595686580 -952.164270012142 0.002311030622 -952.177825139380 -0.013555127238 -952.196212872407 -0.018387733027 -952.196443046837 -0.000230174430 -952.196468220140 -0.000025173303 -952.196482707913 -0.000014487773 -952.196574115603 -0.000091407690 -952.196573942455 0.000000173148 -952.196574152045 -0.000000209591 -952.196574384662 -0.000000232617 -952.196574409457 -0.000000024795 -952.196574410846 -0.000000001389 -952.196574410960 -0.000000000114 -952.196574410962 -0.000000000003 -952.196574410966 -0.000000000004 -952.196574411 19 9.487002288574e+02 -3.625404797810e+03 1.033153824952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 2.92D+02 1.29D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 1.33D+02 2.24D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 7.37D-01 1.72D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 7.33D-04 3.49D-03. 43 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 1.92D-07 5.41D-05. 8 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 1.85D-11 5.10D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 2.75D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.545 7.787 115.543 -1.996 4.987 50.486 204.782 42.906 260.284 -5.264 20.475 76.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.799S 2018-01-31T14:28:01.000+01:00 -100.72462 -18.76595 -18.76041 -14.08456 -14.06811 -10.06560 -10.03745 -10.00737 -9.98446 -9.94553 -9.91809 -9.20336 -7.02968 -7.01513 -7.01465 -1.00438 -0.97251 -0.91787 -0.86738 -0.81598 -0.74984 -0.70557 -0.64484 -0.62784 -0.58341 -0.54424 -0.53665 -0.47396 -0.45045 -0.43427 -0.42274 -0.40864 -0.39337 -0.38122 -0.37745 -0.37366 -0.34925 -0.33864 -0.33228 -0.29993 -0.28584 -0.25897 -0.25584 -0.22914 -0.22259 -0.09264 -0.05107 -0.03580 0.03183 0.04248 0.06885 0.08058 0.08518 0.09402 0.11700 0.13140 0.13812 0.14556 0.16471 0.16514 0.17521 0.19682 0.20177 0.22274 0.24073 0.24301 0.25291 0.27923 0.28420 0.28768 0.30829 0.31323 0.32065 0.35234 0.37037 0.37917 0.40408 0.42726 0.43678 0.44552 0.45074 0.47009 0.48551 0.50334 0.53772 0.56264 0.59649 0.62506 0.66933 0.67693 0.68599 0.70796 0.73460 0.75712 0.77813 0.78149 0.80257 0.80491 0.83535 0.85477 0.87794 0.92478 0.93787 0.95200 1.01726 1.02276 1.05650 1.07152 1.08694 1.08982 1.16627 1.20018 1.27300 1.32807 1.41984 1.62402 1.68399 5.86717 5.89102 5.91072 8.84185 22.28691 22.36714 22.49921 22.55438 22.61184 22.66903 31.41601 31.45050 41.51480 41.54019 217.75111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N C C C C C C H H H H H H H -0.001653 -0.219673 -0.240556 -0.416727 -0.389732 0.510834 -0.498818 -0.371746 -0.650500 0.246182 0.140833 0.216034 0.258391 0.350065 0.234056 0.218424 0.245142 0.369444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N N C C C C C C -0.001653 -0.219673 -0.240556 -0.066662 -0.020287 0.510834 -0.024393 -0.371746 0.047121 0.246182 0.140833 0.00000 9.77035423e-01 -1.86019014e+00 -2.55057687e-01 1.15545070e+02 7.78670518e+00 1.15542825e+02 -1.99586436e+00 4.98690598e+00 5.04861283e+01 -10.9005 -2.5745 -0.0013 0.0022 0.0023 10.8869 42.4153 79.9059 116.2900 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 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 42.2588 79.8907 116.2795 165.1336 195.2724 221.1074 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