Gaussian 09 GINC-KIMIK2066 CBGUSER 000131412 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.44576099999995 0 1 AuxInfo=1/0/N:8,7,1,6,3,4,5,2/E:(5,6)/CRV:2.3,4.1,7.1,8.4/rA:12ClP4OOO1O1C3CHHHH/rB:;s2;s2;s2;;s2s6;s1s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2954.inp" -scrdir="/scratch/" chk=000131412.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131412 1 2 3 4 5 6 7 8 9 10 11 12 35 31 16 16 16 16 12 12 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 2 3 4 6 7 8 8 8 3 4 5 7 11 12 7 8 9 10 1.7675 1.6207 1.6208 1.5031 1.7831 0.9809 0.9809 1.2223 1.4999 1.0925 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 6 1 1 1 7 7 9 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 4 5 7 5 7 7 11 12 6 8 8 7 9 10 9 10 10 101.8524 113.3814 106.3075 113.2788 107.2284 113.8359 118.8015 118.7957 116.9896 117.0371 125.948 110.0393 109.3502 108.2312 109.3988 109.9513 109.8527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 5 7 3 3 4 4 5 5 2 2 2 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 12 12 12 6 8 6 8 6 8 1 9 10 1 9 10 -73.3609 48.6903 174.5086 73.4412 -48.6806 -175.1227 116.1697 -65.5512 7.8225 -173.8984 -118.2886 59.9905 151.8081 -88.0356 32.6854 -30.0861 90.0701 -149.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 12 12 12 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= 2080 NPrTT= 10048 LenC2= 1916 LenP2D= 6506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.70D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00237 0.00331 0.00451 0.02518 0.07029 0.07773 0.08817 0.10436 0.12258 0.14648 0.15657 0.16063 0.16167 0.17986 0.19877 0.21390 0.22655 0.25912 0.27222 0.30059 0.34503 0.34773 0.37295 0.40143 0.50175 0.51230 0.53692 0.61763 0.98318 RFO step: Lambda=-1.41534052D-06. 1 2 3 0.00319289 0.00000790 0.00000000 0.00000859 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.51346 3.27026 3.28835 3.00825 3.72290 1.87179 1.87497 2.33380 2.85567 2.08353 2.08384 1.75255 2.06529 1.69965 1.98763 1.80827 2.09599 2.03449 1.98885 2.05571 1.99029 2.23716 1.96466 1.88829 1.88851 1.92319 1.91627 1.88062 -1.23195 0.94141 -3.07095 2.59475 0.36904 -1.93777 3.06484 -0.08353 1.27337 -1.87500 -0.96833 2.16648 -3.11393 -1.00442 1.06431 0.02003 2.12954 -2.08492 -0.00030 -0.00010 0.00019 -0.00030 0.00034 -0.00007 -0.00004 -0.00014 0.00017 0.00003 0.00000 -0.00002 -0.00002 -0.00005 0.00011 -0.00016 0.00009 0.00015 0.00013 0.00022 -0.00015 -0.00007 0.00000 0.00007 0.00004 -0.00009 0.00000 -0.00001 -0.00019 -0.00007 -0.00001 -0.00003 -0.00006 -0.00012 0.00003 0.00004 0.00010 0.00011 0.00002 0.00003 -0.00002 0.00001 -0.00006 0.00000 0.00002 -0.00005 0.00182 0.00082 -0.00156 0.00019 -0.00286 0.00031 0.00015 0.00045 -0.00120 -0.00005 0.00022 0.00303 -0.00148 0.00034 -0.00153 0.00045 0.00002 -0.00257 -0.00154 -0.00089 0.00003 0.00087 0.00031 -0.00100 -0.00080 0.00123 -0.00028 0.00050 -0.00604 -0.00653 -0.00714 -0.00805 -0.00748 -0.00676 -0.02016 -0.01984 -0.02350 -0.02317 -0.02180 -0.02148 0.00352 0.00332 0.00452 0.00388 0.00368 0.00487 -0.00039 0.00088 0.00114 -0.00059 -0.00052 0.00003 0.00009 0.00021 0.00013 -0.00004 0.00002 -0.00124 0.00143 0.00047 0.00010 0.00040 -0.00122 0.00067 -0.00042 -0.00022 0.00111 -0.00089 -0.00028 0.00044 -0.00013 0.00000 0.00053 -0.00059 0.00607 0.00608 0.00578 -0.00044 -0.00140 -0.00020 0.02169 0.02177 0.02278 0.02286 0.02321 0.02328 -0.00121 -0.00083 -0.00123 -0.00112 -0.00074 -0.00114 0.00143 0.00170 -0.00041 -0.00041 -0.00337 0.00033 0.00024 0.00065 -0.00107 -0.00009 0.00024 0.00178 -0.00004 0.00081 -0.00143 0.00084 -0.00120 -0.00190 -0.00196 -0.00111 0.00113 -0.00002 0.00003 -0.00056 -0.00092 0.00123 0.00025 -0.00009 0.00002 -0.00044 -0.00136 -0.00850 -0.00887 -0.00695 0.00153 0.00193 -0.00071 -0.00031 0.00140 0.00180 0.00231 0.00249 0.00328 0.00276 0.00293 0.00373 3.51489 3.27197 3.28794 3.00784 3.71953 1.87212 1.87521 2.33445 2.85461 2.08344 2.08408 1.75433 2.06525 1.70046 1.98620 1.80912 2.09479 2.03258 1.98688 2.05460 1.99142 2.23714 1.96470 1.88773 1.88759 1.92443 1.91652 1.88052 -1.23192 0.94097 -3.07231 2.58625 0.36016 -1.94472 3.06638 -0.08160 1.27266 -1.87531 -0.96693 2.16828 -3.11162 -1.00193 1.06759 0.02279 2.13248 -2.08119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000121 0.008720 0.003193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.784890e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 2 3 4 6 7 8 8 8 3 4 5 7 11 12 7 8 9 10 1.8592 1.7305 1.7401 1.5919 1.9701 0.9905 0.9922 1.235 1.5112 1.1026 1.1027 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 3 3 3 4 4 5 2 2 2 2 6 1 1 1 7 7 9 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 4 5 7 5 7 7 11 12 6 8 8 7 9 10 9 10 10 100.4135 118.3325 97.3827 113.8827 103.6064 120.0913 116.5675 113.9524 117.7835 114.0352 128.1799 112.5669 108.1909 108.2038 110.1909 109.7942 107.7513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 5 7 3 5 7 3 3 4 4 5 5 2 2 2 6 6 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 11 11 11 12 12 12 6 8 6 8 6 8 1 9 10 1 9 -70.5854 53.939 -175.9525 148.6682 21.1442 -111.0259 175.6026 -4.7859 72.9589 -107.4296 -55.4814 124.13 -178.4149 -57.5488 60.9802 1.1478 122.0139 -DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 154.44576099999995 AuxInfo=1/0/N:8,7,1,6,3,4,5,2/E:(5,6)/CRV:2.3,4.1,7.1,8.4/rA:12ClP4OOO1O1C3CHHHH/rB:;s2;s2;s2;;s2s6;s1s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;; 0.000000 4.293195 0.000000 4.578070 1.620670 0.000000 5.329981 1.620841 2.516497 0.000000 5.080027 1.503057 2.611355 2.609965 0.000000 2.977047 2.579059 3.591688 2.860456 3.629060 0.000000 2.681506 1.783054 2.725562 2.741963 2.757637 1.222319 0.000000 1.767484 2.803623 3.318148 4.119104 3.358058 2.428216 1.499883 0.000000 2.365820 3.258573 4.045899 4.608316 3.358270 2.949825 2.128765 1.092477 0.000000 2.350553 2.833861 2.851451 4.313940 3.322836 3.238492 2.135606 1.092295 1.788048 0.000000 5.524623 2.262889 0.980945 2.891474 2.882939 4.496692 3.650287 4.215542 4.858374 3.651311 0.000000 6.263049 2.262952 2.892055 0.980902 2.880941 3.834985 3.664498 4.972857 5.411727 5.057232 2.940631 0.000000 2.9628761 0.7920933 0.7432245 -18.74867 -10.04212 -9.98726 -9.19813 -7.02459 -7.00946 -7.00921 -6.49979 -4.71607 -4.71562 -4.71338 -1.04700 -1.02867 -0.97616 -0.92630 -0.83007 -0.71369 -0.65115 -0.55436 -0.55075 -0.49449 -0.47055 -0.43281 -0.41997 -0.40378 -0.38946 -0.36857 -0.36073 -0.32273 -0.30574 -0.28686 -0.28243 -0.27706 -0.26106 -0.24262 -0.13891 -0.03613 -0.02039 0.01780 0.06358 0.07457 0.08105 0.08811 0.10612 0.14174 0.16597 0.20721 0.24770 0.25424 0.31290 0.33511 0.36145 0.40674 0.43745 0.44627 0.46415 0.49802 0.54812 0.57405 0.58454 0.59621 0.61565 0.64422 0.65868 0.69998 0.71290 0.71758 0.75386 0.77643 0.78628 0.80393 0.83566 0.86204 0.88311 0.93439 0.99334 1.00380 1.08293 1.15745 1.36841 1.41863 1.56982 1.71921 4.61854 4.65038 4.67898 5.87537 5.88178 5.89200 6.15366 8.67091 22.38008 22.55097 41.40018 41.44479 41.46601 41.53791 166.52019 217.55401 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 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 -100.71785 -76.51936 -18.82418 -18.81299 -18.80786 -18.74867 -10.04212 -9.98726 -9.19813 -7.02459 -7.00946 -7.00921 -6.49979 -4.71607 -4.71562 -4.71338 -1.04700 -1.02867 -0.97616 -0.92630 -0.83007 -0.71369 -0.65115 -0.55436 -0.55075 -0.49449 -0.47055 -0.43281 -0.41997 -0.40378 -0.38946 -0.36857 -0.36073 -0.32273 -0.30574 -0.28686 -0.28243 -0.27706 -0.26106 -0.24262 -0.13891 -0.03613 -0.02039 0.01780 0.06358 0.07457 0.08105 0.08811 0.10612 0.14174 0.16597 0.20721 0.24770 0.25424 0.31290 0.33511 0.36145 0.40674 0.43745 0.44627 0.46415 0.49802 0.54812 0.57405 0.58454 0.59621 0.61565 0.64422 0.65868 0.69998 0.71290 0.71758 0.75386 0.77643 0.78628 0.80393 0.83566 0.86204 0.88311 0.93439 0.99334 1.00380 1.08293 1.15745 1.36841 1.41863 1.56982 1.71921 4.61854 4.65038 4.67898 5.87537 5.88178 5.89200 6.15366 8.67091 22.38008 22.55097 41.40018 41.44479 41.46601 41.53791 166.52019 217.55401 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00153 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00086 0.00085 -0.00017 0.00014 0.02670 0.01737 0.01414 -0.00010 0.00852 0.00011 0.00272 -0.00569 -0.00081 0.00753 -0.00175 0.00096 -0.00021 0.00017 -0.00015 0.00059 -0.00002 0.00022 0.00008 0.00047 0.00204 -0.00705 0.00523 0.00582 -0.00005 0.00305 -0.00018 -0.00456 -0.00078 -0.00054 0.00073 0.00048 0.00181 0.00014 0.00405 0.00629 0.00402 -0.01021 0.00232 0.00226 -0.00401 -0.00234 0.00670 -0.00101 0.00124 -0.01141 0.00543 0.00010 -0.00369 -0.00325 0.00330 0.00302 -0.00367 0.00257 -0.00099 0.00343 -0.00321 0.01108 0.00653 -0.01785 0.00355 -0.01273 -0.00096 0.00429 -0.00030 -0.00103 -0.00016 0.00242 -0.00020 -0.00088 0.00059 -0.00053 -0.00273 -0.00330 0.00240 0.11078 -0.00028 -0.00008 0.00006 -0.00001 0.00001 0.00027 -0.00163 -1.51554 0.67118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.32926 0.00435 0.00009 -0.00014 0.00001 0.00000 0.00000 0.00000 0.00259 0.00255 -0.00050 0.00045 0.08017 0.05230 0.04261 -0.00030 0.02575 0.00034 0.00823 -0.01725 -0.00242 0.02284 -0.00539 0.00291 -0.00064 0.00052 -0.00046 0.00178 -0.00007 0.00064 0.00025 0.00140 0.00625 -0.02160 0.01608 0.01791 -0.00018 0.00902 -0.00060 -0.01385 -0.00234 -0.00162 0.00228 0.00116 0.00553 0.00062 0.01192 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5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74383 1.22403 0.97402 1.01168 1.08952 0.91692 1.78591 1.80191 1.80036 0.22858 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-65.0917 22.0285 -7.4087 -33.9731 -5.1747 -261.4820 -248.4124 -81.7922 -18.0088 -19.3248 8.1773 0 0 0 0 0 0 0 0 0 0 0 0 154.44576099999995 AuxInfo=1/0/N:8,7,1,6,3,4,5,2/E:(5,6)/CRV:2.3,4.1,7.1,8.4/rA:12ClP4OOO1O1C3CHHHH/rB:;s2;s2;s2;;s2s6;s1s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;; 0.000000 4.639404 0.000000 4.685092 1.730548 0.000000 5.449202 1.740120 2.666727 0.000000 5.753527 1.591896 2.853729 2.793775 0.000000 3.079899 2.770311 3.942190 3.421086 3.544983 0.000000 2.810129 1.970074 2.784268 2.919275 3.091946 1.234993 0.000000 1.859244 2.930856 2.830892 3.890136 4.169470 2.473056 1.511157 0.000000 2.439739 3.093266 2.668983 4.384361 4.086116 3.182435 2.156238 1.102557 0.000000 2.440033 3.118101 2.623393 3.693117 4.575911 3.165669 2.151328 1.102722 1.781292 0.000000 5.649427 2.347166 0.990508 2.982704 3.141037 4.848352 3.734154 3.804325 3.565800 3.500817 0.000000 6.175822 2.326870 3.519411 0.992190 2.872059 3.769949 3.539453 4.704674 5.201046 4.613757 3.737911 0.000000 2.7256851 0.7066050 0.6571140 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 10048 LenC2= 1898 LenP2D= 6379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 6.02D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1179.74938538476 -1179.41000805374 0.339377331019 -1179.89965750345 -0.489649449706 -1179.94596862658 -0.046311123130 -1180.13012424793 -0.184155621356 -1180.14216520453 -0.012040956596 -1180.14919391415 -0.007028709625 -1180.14966167092 -0.000467756766 -1180.14967275741 -0.000011086488 -1180.14967348840 -0.000000730995 -1180.14972554073 -0.000052052326 -1180.14972564937 -0.000000108646 -1180.14972559432 0.000000055056 -1180.14972566364 -0.000000069323 -1180.14972566770 -0.000000004055 -1180.14972566794 -0.000000000246 -1180.14972566796 -0.000000000016 -1180.14972566796 -0.000000000005 -1180.14972566796 0.000000000005 -1180.14972567 19 1.177438058619e+03 -3.924073978004e+03 1.002720428322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 402653184 MDV= 387692385 LenX= 387692385 LenY= 387681128 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.68260766e-01 8.16994459e-01 -5.95539533e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 15 8 8 8 8 6 6 1 1 1 1 -0.036896636 -0.008837717 -0.011630850 0.001279401 -0.008973017 -0.011155497 -0.007907024 0.031905906 -0.053012503 0.018518601 -0.052245689 -0.010642934 0.030722049 0.052932237 0.080158101 -0.018478371 -0.038455717 0.002701580 -0.015747589 -0.000045411 -0.008261842 0.020258109 0.011305452 0.005243082 0.000249695 0.003475817 0.007059553 0.003176416 0.006610930 0.000026742 0.001473858 0.005450872 -0.003302877 0.003351493 -0.003123663 0.002817445 0.080158101 0.024679058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.19325876260 -1180.19362030316 -0.000361540554 -1180.19357855833 0.000041744828 -1180.19362781802 -0.000049259689 -1180.19362830250 -0.000000484488 -1180.19367211702 -0.000043814516 -1180.19367178230 0.000000334720 -1180.19367222505 -0.000000442747 -1180.19367226640 -0.000000041354 -1180.19367228996 -0.000000023556 -1180.19367229227 -0.000000002314 -1180.19367229243 -0.000000000160 -1180.19367229244 -0.000000000010 -1180.19367229245 -0.000000000008 -1180.19367229 14 1.176307470577e+03 -3.866384055617e+03 9.747107499032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 402653184 MDV= 387692385 LenX= 387692385 LenY= 387681128 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= 5460 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 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 -100.715352 -76.521594 -18.834973 -18.822877 -18.817078 -18.775225 -10.057333 -9.996334 -9.193794 -7.020412 -7.005419 -7.005282 -6.492848 -4.709907 -4.709391 -4.707162 -1.033752 -0.995116 -0.957896 -0.904519 -0.804955 -0.704189 -0.630809 -0.533516 -0.516511 -0.487135 -0.463905 -0.430587 -0.427107 -0.389796 -0.385537 -0.373013 -0.351825 -0.320126 -0.311331 -0.283468 -0.279895 -0.275836 -0.269378 -0.250367 -0.135911 -0.081927 -0.055961 -0.013326 0.010471 0.038688 0.053006 0.064629 0.075427 0.135514 0.155252 0.194399 0.243270 0.278380 0.308159 0.313170 0.351745 0.386504 0.421522 0.427847 0.449209 0.495347 0.557748 0.581545 0.594669 0.618326 0.631604 0.637346 0.657465 0.669964 0.714942 0.723352 0.745522 0.752957 0.759318 0.804114 0.815997 0.855783 0.858995 0.875298 0.942101 1.040593 1.046297 1.165280 1.302247 1.421118 1.570646 1.607460 4.589248 4.594083 4.659312 5.875591 5.885618 5.895225 6.124136 8.666374 22.350627 22.536136 41.349859 41.414252 41.443343 41.472864 166.474894 217.541463 137.017110 106.132822 29.116451 29.118075 29.118356 29.119076 15.955243 15.955518 21.398638 20.478954 20.498466 20.498624 15.606224 14.672310 14.671834 14.675122 2.698715 2.576555 2.754708 2.866656 2.368322 2.231478 2.247698 1.997838 2.018848 1.511468 1.170450 2.292770 2.434616 2.094081 1.817145 2.201480 2.345347 2.279028 2.337309 2.404189 2.373658 2.352855 2.326634 2.419065 2.124773 3.086987 2.602814 2.545590 2.505503 2.117173 1.706743 1.950649 1.484298 1.226279 1.672784 1.619743 1.211186 1.737093 1.464671 2.569378 2.248294 2.388136 2.511290 2.635732 2.926907 3.083504 2.698729 2.707144 2.746792 2.682949 2.741768 2.621240 2.933071 2.611158 2.595325 2.647011 2.821288 2.836878 2.794421 3.194915 3.074635 2.973376 2.757419 2.910199 2.816547 2.789266 2.969933 2.853908 4.824911 4.859373 5.069028 4.994501 11.473048 11.467369 11.510147 16.518426 16.534391 16.595217 25.378159 34.769990 57.409852 57.385162 105.858734 105.853057 105.846568 105.849343 431.322997 561.749044 1.176307470577D+03 PT760.700S 2017-07-16T13:08:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl P O O O O C C H H H H 0.051714 1.261114 -0.687441 -0.673984 -0.599131 -0.065564 -0.050624 -0.679309 0.315861 0.309747 0.408833 0.408783 0.00000 -18.77523 -10.05733 -9.99633 -9.19379 -7.02041 -7.00542 -7.00528 -6.49285 -4.70991 -4.70939 -4.70716 -1.03375 -0.99512 -0.95790 -0.90452 -0.80495 -0.70419 -0.63081 -0.53352 -0.51651 -0.48714 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-0.17025 0.10017 -0.21187 0.03649 0.00589 0.37756 0.02664 0.11070 0.08709 0.14138 -0.10948 0.46265 0.25600 -0.43058 -0.81810 -0.65106 0.16310 -0.03246 0.11459 -0.25022 0.22274 0.03206 0.30580 0.00638 0.02193 -0.00155 -0.00230 -0.00015 -0.00264 -0.01384 0.00072 0.00076 0.00052 -0.00831 -0.00438 -0.00180 -0.01654 -0.00233 0.00022 -0.00001 0.00019 0.00004 -0.00019 0.00090 -0.00006 -0.00019 -0.00026 -0.00034 -0.00008 0.00011 0.00003 0.00283 -0.00183 -0.00083 0.00030 -0.00553 0.00578 0.01823 -0.00371 -0.00035 0.01478 -0.05291 0.04603 -0.08853 0.02557 -0.01070 0.01863 0.03981 0.00306 -0.02180 -0.01715 0.05773 -0.00393 -0.03091 -0.02504 -0.00905 0.00222 0.01803 -0.00403 -0.02452 0.18897 -0.18333 -0.30181 0.45048 0.75648 -0.98304 -0.65748 0.48448 0.09014 -0.07959 0.06160 0.00247 -0.12908 -0.05834 -0.08351 -0.14842 -0.18615 0.27777 -0.29721 0.04222 0.04656 0.30083 -0.19111 0.11966 0.08298 0.08555 -0.04097 -0.00597 -0.06176 -0.31157 -0.29983 -0.77403 -0.67503 -0.13403 -0.10643 -1.37843 -0.28494 0.21363 0.93170 -0.24518 0.14286 -0.07395 0.13736 -0.12758 0.08288 -0.00501 -0.08642 0.13963 0.01107 -0.04321 -0.00079 -0.01362 0.00311 -0.18043 0.02848 0.01252 0.00823 -0.04530 0.00817 -0.00988 -0.01079 -0.03564 0.00508 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22401 0.97438 1.01167 1.08947 0.92510 1.78191 1.80187 1.80316 0.22929 0.22753 0.22753 0.65453 0.91059 0.92600 0.56672 0.93949 0.96790 0.74234 1.22718 0.95523 1.02641 1.05853 0.32048 1.83239 1.82689 1.82884 0.16413 0.16689 0.16555 0.59954 0.51200 0.54774 0.34448 0.32854 0.17640 1.13236 0.85954 0.93482 0.95013 1.12759 1.10561 1.20717 0.43926 0.42501 0.50858 1.13241 0.85948 0.94053 0.95327 1.18013 1.11423 1.13031 0.45415 0.40612 0.49297 1.13277 0.85900 0.97189 1.00502 1.09880 1.17206 1.02528 0.43537 0.48662 0.38777 1.13263 0.85901 0.99255 0.85599 1.31131 1.05346 0.97757 0.38770 0.22099 0.29492 1.17473 0.81388 0.79347 0.48733 0.88750 0.82809 0.71918 0.08766 0.07171 0.12738 1.17437 0.81408 0.73064 0.80425 0.72612 0.93305 0.97241 0.03100 0.18041 0.23158 0.49706 0.19341 0.49589 0.18796 0.46529 0.12878 0.46722 0.13258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl P O O O O C C H H H H -0.005014 1.176436 -0.690059 -0.663601 -0.574568 -0.086136 0.009058 -0.597913 0.309526 0.316148 0.405927 0.400196 0.00000 6.02393905e-01 6.39915671e-01 -1.06096798e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5311 1.6265 -2.6967 3.5017 -62.9485 -56.7373 -67.5342 -3.2533 -5.5339 -0.9322 -0.5419 5.6694 -5.1275 -3.2533 -5.5339 -0.9322 56.7075 -8.3010 -41.6039 29.9824 -8.5777 -32.9698 -4.8200 0.5424 -17.8207 -9.6854 -1503.1181 -265.7466 -267.6957 -11.5048 -60.0736 -3.6660 22.5573 -18.5202 17.0025 -247.7241 -326.6991 -90.2687 -7.2732 -15.3316 1.9731 0 -1180.1936723 5.801E-9 2.062E-4 -0.4028702,4.2150403,-3.8121701,-2.4187355,-4.1142879,-0.6930678 C01 [X(C2H4Cl1O4P1)] 0.6023939 0.6399157 -1.060968 @ 0.000293324 0.000064194 -0.000037089 0.000494293 0.000419213 0.000394855 0.000158620 -0.000209181 -0.000092514 -0.000154609 -0.000221196 -0.000077419 -0.000156227 -0.000020934 -0.000253859 -0.000096856 0.000189305 0.000001107 -0.000108845 -0.000396107 0.000170229 -0.000534609 -0.000066303 -0.000139188 0.000076499 0.000013851 0.000007998 0.000056564 0.000047594 0.000015322 -0.000102566 0.000106002 0.000108257 0.000074413 0.000073564 -0.000097699 154.44576099999995 AuxInfo=1/0/N:8,7,1,6,3,4,5,2/E:(5,6)/CRV:2.3,4.1,7.1,8.4/rA:12ClP4OOO1O1C3CHHHH/rB:;s2;s2;s2;;s2s6;s1s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000131412 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H4ClO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.44576099999995 0 1 AuxInfo=1/0/N:8,7,1,6,3,4,5,2/E:(5,6)/CRV:2.3,4.1,7.1,8.4/rA:12ClP4OOO1O1C3CHHHH/rB:;s2;s2;s2;;s2s6;s1s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27012.inp" -scrdir="/scratch/" chk=000131412-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 000131412 1 2 3 4 5 6 7 8 9 10 11 12 35 31 16 16 16 16 12 12 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 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 (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| 0.000553 0.000213 0.141856 0.049696 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.215026e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.1721470131 104 232 104 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 154.44576099999995 AuxInfo=1/0/N:8,7,1,6,3,4,5,2/E:(5,6)/CRV:2.3,4.1,7.1,8.4/rA:12ClP4OOO1O1C3CHHHH/rB:;s2;s2;s2;;s2s6;s1s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;; 0.000000 4.639404 0.000000 4.685091 1.730548 0.000000 5.449202 1.740121 2.666727 0.000000 5.753527 1.591896 2.853730 2.793775 0.000000 3.079899 2.770311 3.942190 3.421085 3.544983 0.000000 2.810129 1.970073 2.784268 2.919275 3.091946 1.234993 0.000000 1.859244 2.930856 2.830891 3.890136 4.169470 2.473057 1.511158 0.000000 2.439739 3.093266 2.668984 4.384361 4.086116 3.182435 2.156238 1.102557 0.000000 2.440032 3.118101 2.623393 3.693117 4.575912 3.165668 2.151328 1.102722 1.781292 0.000000 5.649427 2.347166 0.990508 2.982704 3.141037 4.848352 3.734154 3.804325 3.565800 3.500817 0.000000 6.175822 2.326871 3.519411 0.992189 2.872059 3.769949 3.539453 4.704674 5.201046 4.613757 3.737910 0.000000 C2H4ClO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 154.44576099999995 AuxInfo=1/0/N:8,7,1,6,3,4,5,2/E:(5,6)/CRV:2.3,4.1,7.1,8.4/rA:12ClP4OOO1O1C3CHHHH/rB:;s2;s2;s2;;s2s6;s1s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;; 2.7256846 0.7066051 0.6571140 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= 2080 NPrTT= 10048 LenC2= 1898 LenP2D= 6379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 6.02D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1179.76956063658 -1179.16111343845 0.608447198130 -1179.80462088017 -0.643507441715 -1179.89620523761 -0.091584357441 -1180.17227462361 -0.276069386005 -1180.17188016992 0.000394453694 -1180.19238906847 -0.020508898551 -1180.19356289223 -0.001173823760 -1180.19359263362 -0.000029741393 -1180.19359706743 -0.000004433812 -1180.19360815723 -0.000011089799 -1180.19360281742 0.000005339808 -1180.19360844691 -0.000005629484 -1180.19360858657 -0.000000139661 -1180.19360865527 -0.000000068695 -1180.19360865651 -0.000000001240 -1180.19360865674 -0.000000000230 -1180.19360865681 -0.000000000072 -1180.19360865680 0.000000000004 -1180.19360865680 0.000000000007 -1180.19360866 20 1.176307676589e+03 -3.866384463864e+03 9.747110316055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 939524096 MDV= 924563129 LenX= 924563129 LenY= 924551872 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15852975. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.56D-15 2.56D-09 XBig12= 1.69D+02 7.79D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.56D-15 2.56D-09 XBig12= 6.85D+01 1.86D+00. 36 vectors produced by pass 2 Test12= 6.56D-15 2.56D-09 XBig12= 5.72D-01 1.41D-01. 36 vectors produced by pass 3 Test12= 6.56D-15 2.56D-09 XBig12= 6.30D-04 3.97D-03. 31 vectors produced by pass 4 Test12= 6.56D-15 2.56D-09 XBig12= 1.31D-07 5.25D-05. 8 vectors produced by pass 5 Test12= 6.56D-15 2.56D-09 XBig12= 1.45D-11 5.36D-07. 2 vectors produced by pass 6 Test12= 6.56D-15 2.56D-09 XBig12= 3.24D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 185 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.026 -2.030 63.043 2.496 0.855 48.635 168.387 -7.498 132.955 19.557 9.451 102.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT197.600S 2017-07-16T13:08:57.000+02:00 -100.71535 -76.52159 -18.83497 -18.82287 -18.81708 -18.77522 -10.05732 -9.99633 -9.19379 -7.02041 -7.00541 -7.00528 -6.49284 -4.70990 -4.70938 -4.70716 -1.03375 -0.99511 -0.95789 -0.90451 -0.80495 -0.70419 -0.63081 -0.53352 -0.51651 -0.48713 -0.46390 -0.43058 -0.42710 -0.38979 -0.38553 -0.37301 -0.35182 -0.32012 -0.31133 -0.28346 -0.27988 -0.27583 -0.26937 -0.25036 -0.13590 -0.08192 -0.05595 -0.01331 0.01048 0.03870 0.05302 0.06464 0.07543 0.13552 0.15525 0.19443 0.24328 0.27839 0.30819 0.31318 0.35176 0.38652 0.42159 0.42789 0.44923 0.49538 0.55776 0.58155 0.59467 0.61833 0.63160 0.63735 0.65747 0.66995 0.71495 0.72338 0.74555 0.75296 0.75930 0.80412 0.81601 0.85577 0.85900 0.87531 0.94214 1.04060 1.04629 1.16529 1.30228 1.42115 1.57068 1.60751 4.58925 4.59409 4.65931 5.87557 5.88560 5.89521 6.12414 8.66636 22.35064 22.53615 41.34986 41.41426 41.44335 41.47287 166.47490 217.54147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl P O O O O C C H H H H -0.004996 1.176794 -0.690135 -0.663661 -0.574648 -0.086161 0.008950 -0.597887 0.309502 0.316122 0.405928 0.400190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl P O O O O C C -0.004996 1.176794 -0.284207 -0.263470 -0.574648 -0.086161 0.008950 0.027737 0.00000 -6.04096513e-01 1.08892701e+00 5.89166037e-01 9.70256925e+01 -2.02981210e+00 6.30430383e+01 2.49566260e+00 8.55488224e-01 4.86352958e+01 -26.2076 -12.2456 -7.4868 -6.0232 -0.0026 -0.0022 0.0022 61.7087 119.0243 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 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 -26.0665 61.7012 119.0225 124.4085 188.0533 204.2458 210.9855 259.0660 306.0128 344.4707 368.2196 418.5796 473.0970 638.4502 686.9379 712.0426 741.6731 858.7162 945.9897 984.2739 1008.7779 1059.8431 1138.4593 1263.0490 1387.6352 1690.1141 3045.2469 3111.6572 3582.2086 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1180.1936087 2.836E-9 2.127E-4 0.0672693 0.0768296 C01 [X(C2H4Cl1O4P1)] 0.6022312 0.6399184 -1.0609586 -0.6354952 0.0102106 -0.0216919 -0.0795668 -0.1096988 -0.0071842 0.0346813 -0.0048865 -0.1106414 1.3738504 -0.1767375 -0.0424546 -0.1475698 1.6931594 -0.0098937 -0.2777442 0.0102223 1.5907787 -0.5192638 -0.0096599 -0.002688 -0.1614969 -1.0171161 0.233069 0.0982437 0.2755905 -0.8392122 -0.8298028 0.0881169 0.2346534 0.2152337 -0.8084947 -0.2830997 0.3408075 -0.3125758 -0.6481837 -0.7946814 -0.0311806 -0.0734614 -0.008221 -0.5687369 -0.0198472 -0.0096223 -0.0252951 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