Gaussian 09 GINC-KIMIK2072 CBGUSER 000219644 EM64L-G09RevD.01 27-Nov-2017 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 115.4946 0 1 AuxInfo=1/0/N:6,4,5,7,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3C3CC3HHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s6;s6;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12035.inp" -scrdir="/scratch/" chk=000219644.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219644 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 4 5 6 6 6 5 7 12 7 5 6 8 7 9 10 11 1.7115 1.3839 0.9957 1.205 1.3423 1.4805 1.102 1.4771 1.1026 1.1013 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 1 1 4 4 4 4 9 9 10 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 12 6 8 8 4 7 7 9 10 11 10 11 11 3 5 5 112.0504 125.2625 119.1983 115.5392 123.4648 112.1533 124.3819 111.0257 114.1596 111.0282 106.7004 106.8324 106.6989 119.7755 110.6766 129.5479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 8 8 5 5 5 8 8 8 1 1 4 4 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 5 5 5 5 6 6 6 6 6 6 7 7 7 7 3 5 1 7 1 7 9 10 11 9 10 11 2 3 2 3 0.0101 179.9892 -0.0027 -179.9951 -179.9996 0.008 -120.6496 0.0035 120.6566 59.3474 -179.9995 -59.3464 179.9343 -0.0891 -0.0725 179.9041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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= 1596 NPrTT= 7911 LenC2= 1538 LenP2D= 5524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.60D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01024 0.01069 0.01734 0.01903 0.02025 0.02846 0.06053 0.07216 0.07519 0.11788 0.14772 0.16009 0.16012 0.16060 0.16817 0.22287 0.25023 0.25330 0.26623 0.33316 0.33400 0.33516 0.33554 0.34301 0.36199 0.39670 0.48981 0.50704 0.57534 0.90467 RFO step: Lambda=-1.38628263D-06. 1 2 0.00082961 0.00000067 0.00000129 0.00000120 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.43494 2.66496 1.87936 2.36143 2.57126 2.83558 2.07601 2.80986 2.09234 2.08027 2.09234 1.88813 2.22474 2.00531 2.05314 2.12484 1.98660 2.17174 1.92250 1.96053 1.92251 1.89879 1.85760 1.89880 2.12650 1.94126 2.21541 -0.00090 -3.14057 0.00005 -3.14156 -3.14158 0.00000 -2.11964 0.00000 2.11965 1.02199 -3.14156 -1.02191 3.14047 0.00092 -0.00111 -3.14065 -0.00022 0.00013 -0.00020 -0.00035 -0.00004 -0.00001 -0.00006 0.00036 0.00007 0.00008 0.00007 -0.00020 0.00000 0.00005 -0.00005 0.00010 0.00008 -0.00018 0.00000 0.00006 -0.00001 -0.00003 0.00001 -0.00003 0.00038 -0.00023 -0.00015 0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00006 -0.00006 -0.00171 -0.00004 -0.00007 0.00007 0.00020 0.00023 -0.00022 0.00141 0.00013 0.00014 0.00013 -0.00047 -0.00029 0.00013 0.00016 0.00073 0.00057 -0.00130 -0.00004 0.00002 -0.00005 0.00004 -0.00001 0.00004 0.00065 0.00036 -0.00102 0.00083 -0.00100 -0.00005 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00005 -0.00005 -0.00001 0.00002 0.00096 -0.00099 0.00092 -0.00102 -0.00014 0.00015 -0.00030 -0.00057 -0.00024 -0.00026 -0.00004 0.00002 0.00007 0.00014 0.00007 -0.00033 0.00005 0.00051 -0.00056 -0.00006 -0.00015 0.00021 0.00011 0.00047 0.00011 -0.00040 0.00008 -0.00040 0.00067 -0.00094 0.00027 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 -0.00012 0.00011 0.00000 -0.00012 0.00009 0.00002 0.00010 0.00002 -0.00184 0.00010 -0.00037 -0.00050 -0.00005 -0.00003 -0.00026 0.00143 0.00020 0.00027 0.00020 -0.00080 -0.00024 0.00064 -0.00040 0.00067 0.00042 -0.00109 0.00006 0.00049 0.00005 -0.00036 0.00007 -0.00036 0.00132 -0.00057 -0.00075 0.00087 -0.00103 -0.00005 -0.00002 -0.00002 0.00002 0.00010 0.00002 -0.00006 0.00006 -0.00002 -0.00010 0.00105 -0.00097 0.00102 -0.00100 3.43309 2.66506 1.87900 2.36093 2.57121 2.83554 2.07575 2.81129 2.09255 2.08055 2.09255 1.88733 2.22450 2.00595 2.05274 2.12551 1.98703 2.17065 1.92256 1.96103 1.92256 1.89844 1.85767 1.89844 2.12783 1.94069 2.21467 -0.00003 3.14159 0.00000 -3.14158 -3.14159 0.00002 -2.11955 0.00002 2.11959 1.02205 -3.14158 -1.02201 3.14152 -0.00005 -0.00008 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000378 0.000130 0.002352 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.484468e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 4 5 6 6 6 5 7 12 7 5 6 8 7 9 10 11 1.8177 1.4102 0.9945 1.2496 1.3607 1.5005 1.0986 1.4869 1.1072 1.1008 1.1072 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 7 5 5 6 1 1 4 4 4 4 9 9 10 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 12 6 8 8 4 7 7 9 10 11 10 11 11 3 5 5 108.1819 127.468 114.896 117.636 121.7442 113.824 124.4318 110.1511 112.3303 110.1516 108.7929 106.4326 108.7931 121.8397 111.2262 126.9339 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 12 12 6 6 8 8 5 5 5 8 8 8 1 1 4 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 5 5 5 5 6 6 6 6 6 6 7 7 7 3 5 1 7 1 7 9 10 11 9 10 11 2 3 2 -0.0515 180.0587 0.0031 -179.998 -179.999 -0.0001 -121.4466 -0.0002 121.4469 58.5556 -179.998 -58.5509 179.9357 0.0528 -0.0633 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:6,4,5,7,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3C3CC3HHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 3.887418 0.000000 2.963235 2.241291 0.000000 2.695330 2.730126 3.628076 0.000000 1.711540 2.353812 2.429034 1.342296 0.000000 3.148415 4.207218 4.933155 1.480471 2.507608 0.000000 2.649091 1.383902 1.204975 2.494539 1.477066 3.883562 0.000000 3.699187 2.372325 3.931096 1.101969 2.111698 2.193820 2.726130 0.000000 3.904488 4.690140 5.586991 2.139804 3.230824 1.102570 4.514092 2.555832 0.000000 2.681597 4.812512 5.061370 2.176958 2.707671 1.101264 4.183587 3.128356 1.768134 0.000000 3.904544 4.690717 5.586532 2.139834 3.230887 1.102568 4.514110 2.555863 1.770694 1.768115 0.000000 4.630243 0.995692 2.359310 3.725094 3.241453 5.202819 1.985247 3.320755 5.666789 5.788307 5.667206 0.000000 2.9761418 1.8170527 1.1362416 -9.93881 -9.90858 -9.19627 -7.02173 -7.00820 -7.00721 -1.04149 -0.95330 -0.83666 -0.73007 -0.67021 -0.58600 -0.52803 -0.47659 -0.42398 -0.42300 -0.40549 -0.38897 -0.37576 -0.35032 -0.33399 -0.32702 -0.28285 -0.27906 -0.24255 -0.23359 -0.09073 0.01119 0.02880 0.04492 0.10117 0.11889 0.14706 0.15658 0.15707 0.18114 0.21552 0.23948 0.24380 0.26235 0.26328 0.27419 0.35085 0.35524 0.35626 0.41331 0.41335 0.42121 0.46959 0.51702 0.53165 0.59214 0.60381 0.63919 0.67869 0.68411 0.70008 0.76188 0.79022 0.79490 0.82351 0.87142 0.93026 0.94786 0.98473 1.04832 1.05827 1.19558 1.21793 1.31151 1.54467 1.70110 5.86955 5.89483 5.91154 8.87396 22.27343 22.50868 22.59398 22.69473 41.44747 41.53747 217.79396 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 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 -100.71496 -18.80873 -18.77161 -10.04565 -9.97260 -9.93881 -9.90858 -9.19627 -7.02173 -7.00820 -7.00721 -1.04149 -0.95330 -0.83666 -0.73007 -0.67021 -0.58600 -0.52803 -0.47659 -0.42398 -0.42300 -0.40549 -0.38897 -0.37576 -0.35032 -0.33399 -0.32702 -0.28285 -0.27906 -0.24255 -0.23359 -0.09073 0.01119 0.02880 0.04492 0.10117 0.11889 0.14706 0.15658 0.15707 0.18114 0.21552 0.23948 0.24380 0.26235 0.26328 0.27419 0.35085 0.35524 0.35626 0.41331 0.41335 0.42121 0.46959 0.51702 0.53165 0.59214 0.60381 0.63919 0.67869 0.68411 0.70008 0.76188 0.79022 0.79490 0.82351 0.87142 0.93026 0.94786 0.98473 1.04832 1.05827 1.19558 1.21793 1.31151 1.54467 1.70110 5.86955 5.89483 5.91154 8.87396 22.27343 22.50868 22.59398 22.69473 41.44747 41.53747 217.79396 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00159 0.00000 -0.00009 0.00105 -0.00112 0.02624 0.01814 0.01096 0.00274 -0.01135 -0.00648 0.00476 0.00008 -0.00619 0.00000 0.00086 0.00186 -0.00145 0.00000 0.00000 0.00033 -0.00067 0.00000 0.00000 -0.01025 -0.00002 -0.00618 -0.00133 -0.00058 0.00044 0.00006 0.00203 -0.00733 0.00221 0.00000 0.00659 0.00175 0.00001 -0.00550 -0.00530 -0.00001 0.00173 0.00059 0.00157 -0.00488 -0.00489 -0.00602 -0.00703 -0.00211 -0.00047 -0.00001 0.00547 0.00002 -0.00342 -0.00481 0.00014 -0.00510 0.00626 0.00043 0.01226 -0.00219 -0.00152 0.00001 -0.00909 0.02527 0.00334 0.00298 0.00015 -0.00047 0.00000 0.00473 0.00031 0.11069 -0.00052 -0.00019 -0.00026 -0.00058 0.00001 0.00007 -1.51610 0.67118 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.32929 -0.00452 0.00000 -0.00025 0.00318 -0.00340 0.07880 0.05459 0.03304 0.00827 -0.03429 -0.01958 0.01447 0.00025 -0.01873 -0.00001 0.00264 0.00564 -0.00439 0.00000 0.00000 0.00098 -0.00200 0.00000 0.00001 -0.03141 -0.00005 -0.01893 -0.00431 -0.00173 0.00152 0.00018 0.00618 -0.02211 0.00697 -0.00001 0.02006 0.00545 0.00003 -0.01666 -0.01565 -0.00002 0.00555 0.00169 0.00449 -0.01506 -0.01478 -0.01770 -0.02103 -0.00609 -0.00111 -0.00004 0.01548 0.00004 -0.00954 -0.01393 0.00039 -0.01426 0.01781 0.00114 0.03518 -0.00604 -0.00431 0.00002 -0.02585 0.07272 0.00984 0.00872 0.00028 -0.00137 0.00000 0.01803 0.00118 0.45632 -0.00173 -0.00070 -0.00094 -0.00207 0.00003 0.00015 1.84064 0.01163 0.00000 0.00003 -0.00013 0.00006 -0.00011 -0.00002 0.53742 0.00773 0.00000 0.00042 -0.00720 0.00791 -0.17518 -0.12234 -0.07479 -0.01881 0.07811 0.04463 -0.03382 -0.00059 0.04302 0.00001 -0.00655 -0.01291 0.01008 -0.00001 0.00000 -0.00200 0.00449 0.00000 -0.00003 0.07620 0.00012 0.04570 0.01263 0.00382 -0.00525 -0.00042 -0.01453 0.05026 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-0.23358 0.23301 0.20269 0.24807 0.03370 0.06407 -0.17157 -0.12289 -0.10245 -0.39659 0.42549 0.37299 -0.46763 0.20234 0.10608 -0.45768 -0.37148 0.08461 0.35811 -0.06024 0.03803 -0.03266 0.00793 0.04452 -0.14062 -1.26136 -0.13435 -0.86852 -0.84487 1.92771 -0.84785 0.05084 0.36436 -0.07190 0.06871 0.04277 -0.04618 -0.00521 0.01663 -0.11487 -0.07669 0.04447 -0.13502 0.04662 -0.00768 0.00293 -0.02432 0.00001 0.00035 -0.00006 0.00028 -0.00007 -0.00013 0.00010 0.00024 0.00005 0.00000 -0.00009 0.07320 0.10331 -0.01698 0.03227 0.09395 -0.13707 0.15143 -0.04529 -0.02323 -0.00059 -0.09298 0.00001 -0.04907 0.11191 0.06705 -0.00001 0.00011 -0.03148 0.01356 0.00007 -0.00001 -0.12711 -0.00051 0.16016 -0.00401 0.01727 0.03376 -0.00156 -0.05234 -0.07715 0.01123 0.00003 -0.08411 -0.02852 -0.00028 0.01150 0.00536 -0.00001 0.01541 0.02598 0.06814 -0.14182 -0.09850 0.15763 0.00712 0.11574 -0.23302 -0.00032 -0.03215 -0.00059 0.12793 0.38169 -0.00692 0.30105 0.60685 0.20300 -0.40493 0.09944 -0.76331 -0.00030 0.18621 0.36039 -0.40999 -0.22803 0.54313 0.40548 0.00001 -0.01012 0.01342 -0.01910 -0.00305 -0.01104 -0.00769 0.00405 -0.02519 0.01355 -0.00388 0.00003 0.00043 -0.00008 -0.00109 0.00130 0.00089 0.00048 0.00093 -0.00022 0.00000 0.00019 0.01144 -0.00638 -0.01110 0.00902 0.03650 -0.06671 0.07460 -0.03934 0.00989 0.00013 -0.06963 0.00000 -0.02791 0.07270 0.05125 0.00001 0.00014 -0.04052 -0.00860 0.00011 0.00001 -0.70748 -0.00340 1.19017 -0.13920 0.32524 0.33262 -0.01590 -0.54772 -0.38512 0.30176 0.00006 -0.68430 -0.32047 -0.00378 -0.20293 0.69728 0.00091 -0.10850 0.07832 0.20376 -0.43673 -0.01153 -0.11493 0.03218 -0.04558 -0.11726 0.00032 0.03137 0.00096 -0.31598 -0.73750 0.00914 -0.36969 -1.64691 0.32926 -0.29973 -0.63930 1.05091 0.00052 -0.36710 0.48546 -0.34583 -0.13909 -0.22451 -0.28239 0.00000 0.02824 -0.02233 -0.07136 -0.01848 0.08456 0.01982 0.02065 -0.00851 0.00165 -0.01438 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 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 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74382 1.22404 0.97448 1.00956 1.09084 0.92703 1.80352 1.78328 1.80217 0.22665 0.22828 0.22743 0.94001 0.68283 0.91542 0.92402 0.53027 0.95032 1.13229 0.85948 0.94791 0.87609 1.10832 1.08511 1.27565 0.33379 0.30165 0.52308 1.13246 0.85920 0.97632 0.82943 1.15709 1.23604 1.01489 0.27127 0.36096 0.36013 1.17445 0.81410 0.76220 0.45540 0.91860 0.95230 0.71161 -0.03122 0.10469 0.19943 1.17433 0.81400 0.75477 0.57326 0.92258 0.81784 0.88216 0.11191 -0.09955 0.27482 1.17416 0.81436 0.72527 0.70510 0.87571 0.94942 0.92563 0.12016 0.22650 0.21233 1.17455 0.81397 0.81150 0.12292 0.93449 0.80076 0.75104 0.10440 0.08075 0.15572 0.50497 0.22328 0.50537 0.25178 0.50697 0.24659 0.50537 0.25178 0.46928 0.14306 -1.9645 -2.8425 0.0006 3.4553 -42.7212 -47.9394 -47.8432 -4.6899 0.0049 0.0051 3.4467 -1.7715 -1.6752 -4.6899 0.0049 0.0051 15.3716 -34.8850 -0.0440 10.3703 -33.7415 0.0016 8.6300 -10.6289 -0.0162 0.0074 -694.8729 -428.2357 -53.3450 -27.6923 0.1088 2.0769 -0.0329 0.0723 -0.0514 -173.1712 -126.1151 -85.0337 -0.0082 0.0206 8.9778 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:6,4,5,7,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3C3CC3HHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 4.040662 0.000000 3.045277 2.325863 0.000000 2.785293 2.773511 3.679954 0.000000 1.817691 2.391243 2.450602 1.360652 0.000000 3.249216 4.266745 5.014250 1.500522 2.566502 0.000000 2.774588 1.410236 1.249615 2.519957 1.486913 3.942305 0.000000 3.766764 2.331245 3.922612 1.098577 2.077684 2.233317 2.673764 0.000000 4.010177 4.722935 5.657987 2.149932 3.280285 1.107221 4.556588 2.586814 0.000000 2.741709 4.864608 5.121168 2.172236 2.747180 1.100834 4.231348 3.140555 1.795295 0.000000 4.010220 4.723457 5.658275 2.149938 3.280292 1.107221 4.556579 2.586795 1.773550 1.795297 0.000000 4.735745 0.994516 2.382649 3.762536 3.245876 5.258708 1.962929 3.299352 5.701955 5.826230 5.702663 0.000000 2.7501170 1.7582665 1.0798085 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= 87 87 87 87 87 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 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= 1596 NPrTT= 7911 LenC2= 1534 LenP2D= 5486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.68D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -765.235754513452 -765.215339517998 0.020414995454 -765.403246118127 -0.187906600129 -765.390993117993 0.012253000134 -765.442401644380 -0.051408526387 -765.452152854002 -0.009751209622 -765.452377170542 -0.000224316540 -765.452402536991 -0.000025366449 -765.452404458134 -0.000001921142 -765.452452389721 -0.000047931587 -765.452452453415 -0.000000063695 -765.452452406553 0.000000046862 -765.452452485730 -0.000000079176 -765.452452493225 -0.000000007495 -765.452452493681 -0.000000000457 -765.452452493692 -0.000000000011 -765.452452493709 -0.000000000017 -765.452452493705 0.000000000004 -765.452452494 18 7.632883575181e+02 -2.514703786486e+03 6.330899441374e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 402653184 MDV= 394940837 LenX= 394940837 LenY= 394932652 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.72887842e-01 -1.11834354e+00 2.22564831e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 8 8 6 6 6 6 1 1 1 1 1 -0.012189895 0.050505255 0.000021822 -0.003399969 -0.029963534 0.000037364 0.049395653 0.054607680 -0.000051927 -0.009241158 -0.017807075 -0.000000151 0.020368012 -0.024961454 -0.000004352 -0.015850956 0.006230022 0.000000073 -0.031749589 -0.043928659 0.000001649 0.004709101 0.005485532 0.000002816 -0.001036083 -0.003596333 0.001928718 0.002833939 0.001363624 0.000002041 -0.001036129 -0.003596987 -0.001932009 -0.002802927 0.005661928 -0.000006044 0.054607680 0.019604757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.463216032705 -765.463265943381 -0.000049910676 -765.463265385621 0.000000557760 -765.463266223249 -0.000000837628 -765.463266351467 -0.000000128218 -765.463266378974 -0.000000027507 -765.463266379939 -0.000000000965 -765.463266380028 -0.000000000088 -765.463266380040 -0.000000000013 -765.463266380 9 7.627828171857e+02 -2.496793086829e+03 6.244603410459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 402653184 MDV= 394940837 LenX= 394940837 LenY= 394932652 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= 3916 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 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 -100.712174 -18.820288 -18.777282 -10.053711 -9.983982 -9.948169 -9.915711 -9.191017 -7.017086 -7.003053 -7.002363 -1.026691 -0.947096 -0.808629 -0.728236 -0.672163 -0.586878 -0.524668 -0.471153 -0.425660 -0.413582 -0.401894 -0.388522 -0.379271 -0.354294 -0.338067 -0.315002 -0.284603 -0.276095 -0.244456 -0.238739 -0.101801 -0.026846 0.013547 0.036123 0.094005 0.113780 0.131618 0.147236 0.150153 0.175169 0.202386 0.234609 0.238738 0.259078 0.263745 0.267346 0.342218 0.346723 0.353770 0.397444 0.408118 0.421560 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-0.08772 0.13665 -0.00124 0.18568 0.13786 0.04255 0.08776 0.14298 -0.03270 0.00012 -1.03261 -0.41292 -0.95539 -0.00552 0.01908 -0.00878 0.00000 -0.00368 -0.04004 0.03989 0.02038 -0.00206 0.01126 -0.00549 0.00102 0.00015 0.00739 0.00007 0.00009 -0.00007 0.00140 0.00139 -0.00070 0.00334 0.00218 -0.00037 0.00000 -0.00156 -0.00416 -0.00066 -0.01211 0.00922 0.02170 0.02604 0.01035 0.02765 0.04493 -0.00011 -0.06016 0.00001 0.08509 -0.03385 0.15090 0.00001 0.00002 -0.03111 0.01929 0.00000 0.00002 0.03016 0.00011 -0.01798 -0.61564 -0.14046 -0.69004 -1.63900 0.00047 0.96276 0.86453 -0.10611 -0.00006 -0.49927 -0.00907 -1.27048 0.28138 -0.61325 -0.00085 0.30205 -0.00296 -0.12254 -0.79830 0.52011 0.15909 -0.05667 0.46798 0.00016 0.00019 -0.00356 -0.10188 -0.02418 0.00141 -0.41964 -0.24081 -1.21895 -0.17039 -0.52413 -0.19094 -0.00022 2.05141 1.07724 1.15763 0.73373 -0.04576 0.19226 0.00001 0.03720 0.18740 -0.16061 -0.09026 -0.00193 -0.11262 0.10177 -0.00589 0.00964 -0.03087 -0.00001 0.00001 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0.02381 -0.10033 0.06245 -0.89670 -0.33375 -0.34337 1.09834 1.66814 0.83560 -0.30365 -0.07367 0.24208 0.24542 0.00124 0.04946 -0.17644 -0.24379 -0.12852 -0.13379 -0.46761 0.38726 -0.38088 -0.10826 -0.09812 -0.02066 0.63689 0.07637 -0.07520 0.28950 0.09955 -0.03858 -0.00392 -0.13922 -0.10217 -1.19524 -0.36999 -0.86498 -0.81557 1.89256 -0.89443 -0.02430 0.37122 -0.07350 -0.08821 0.03471 -0.04087 0.00202 0.01640 -0.11569 -0.07540 0.04648 -0.13263 0.04620 -0.00937 0.00168 -0.02433 0.00001 0.00035 -0.00003 0.00030 -0.00006 -0.00014 0.00009 0.00022 0.00004 0.00000 -0.00007 0.09160 -0.09299 -0.02187 0.03070 0.08517 -0.13415 0.15253 -0.05147 -0.06570 -0.00001 -0.09206 -0.00004 -0.04229 0.11233 0.05651 0.00006 0.00004 -0.02263 0.00949 -0.00005 0.00002 -0.07448 0.00027 0.18606 0.00648 0.02823 -0.08283 0.01982 -0.00001 -0.07563 0.00391 0.07260 -0.00009 -0.02606 -0.00042 -0.03329 0.01356 0.01209 0.00009 -0.06483 -0.00003 -0.12538 -0.11946 -0.07268 -0.02883 -0.26454 0.08994 -0.00079 0.00228 -0.04066 -0.16558 -0.36750 0.00094 -0.18876 0.58504 0.34643 -0.41081 0.11019 -0.77699 -0.00001 0.15675 0.35878 -0.33156 -0.28120 -0.56052 0.41034 0.00001 -0.00979 0.01033 -0.01758 -0.00404 -0.01288 -0.00748 0.00415 -0.02710 0.01200 -0.00356 0.00003 0.00049 -0.00003 -0.00109 0.00137 0.00094 0.00051 0.00092 -0.00032 0.00000 0.00017 0.01001 0.00566 -0.01425 0.00768 0.03287 -0.06560 0.07187 -0.04308 -0.01911 -0.00005 -0.07606 -0.00002 -0.01803 0.07404 0.04148 0.00004 0.00011 -0.03325 -0.01281 -0.00006 0.00014 -0.33608 0.00185 1.30031 -0.08418 0.41202 -0.68413 0.08945 0.00007 -0.33234 0.11161 0.60707 -0.00042 -0.44958 -0.00305 0.08669 -0.16142 0.84476 0.00176 -0.28911 0.00122 -0.43650 -0.06302 0.17171 0.01636 0.01022 0.16961 0.00030 0.00397 -0.05697 0.33750 0.70585 -0.00070 0.10283 -1.60596 0.19477 -0.18894 -0.56908 1.24593 -0.00069 -0.44120 0.59496 -0.26122 -0.18812 0.20313 -0.30281 -0.00002 0.04415 -0.01846 -0.07090 -0.02017 0.08834 0.01926 0.02283 -0.01246 -0.00090 -0.01395 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 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 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74384 1.22401 0.97482 1.00996 1.09160 0.93314 1.80303 1.78183 1.80242 0.22705 0.22898 0.22773 0.92956 0.65664 0.91475 0.94156 0.57350 0.96976 1.13236 0.85940 0.95284 0.88944 1.10070 1.06644 1.27820 0.33070 0.30854 0.52321 1.13256 0.85911 0.98085 0.85215 1.15191 1.20488 1.00982 0.29314 0.36480 0.37132 1.17449 0.81410 0.76529 0.47124 0.91679 0.94754 0.69824 -0.03138 0.09765 0.20709 1.17448 0.81400 0.75060 0.61540 0.90958 0.76925 0.86664 0.07692 -0.07534 0.27212 1.17419 0.81437 0.72582 0.71107 0.86114 0.95151 0.92405 0.12067 0.22567 0.20544 1.17463 0.81402 0.81005 0.17145 0.91725 0.78748 0.73838 0.09689 0.06635 0.16873 0.50606 0.22660 0.50325 0.25500 0.50601 0.24443 0.50325 0.25500 0.47111 0.13889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C H H H H H -0.034178 -0.441818 -0.220540 -0.061051 -0.173635 -0.713925 0.254762 0.267341 0.241743 0.249559 0.241744 0.389997 0.00000 -8.23105864e-01 -1.24488496e+00 -1.55693134e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0921 -3.1642 -0.0004 3.7933 -42.5504 -48.4621 -48.2127 -4.5597 0.0005 -0.0014 3.8580 -2.0537 -1.8043 -4.5597 0.0005 -0.0014 13.3147 -37.5426 -0.0176 9.8980 -35.6460 0.0000 8.3892 -11.9546 -0.0006 -0.0057 -711.1118 -467.1962 -54.0459 -22.9930 0.0629 5.8469 -0.0463 0.0458 -0.0508 -181.2440 -129.4229 -91.6850 -0.0274 0.0230 10.5752 0 -765.4632664 6.837E-9 2.389E-4 2.8683,-1.5268575,-1.3414426,-3.3900435,0.0003857,-0.0010207 C01 [X(C4H5Cl1O2)] -0.8231059 -1.244885 -0.0001557 @ 0.000053770 -0.000215619 -0.000005153 -0.000114659 -0.000325823 -0.000065895 -0.000408814 -0.000065319 -0.000090158 0.000166047 -0.000109521 -0.000012515 -0.000492098 0.000427359 -0.000066414 0.000143894 -0.000032968 0.000009833 0.001035245 0.000064929 0.000237509 -0.000072449 0.000048067 -0.000000246 -0.000037054 -0.000000506 0.000066287 -0.000058414 0.000083119 -0.000000304 -0.000033495 -0.000001185 -0.000067004 -0.000181972 0.000127468 -0.000005941 115.4946 AuxInfo=1/0/N:6,4,5,7,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3C3CC3HHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s6;s6;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000219644 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H5ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.4946 0 1 AuxInfo=1/0/N:6,4,5,7,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3C3CC3HHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s6;s6;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15373.inp" -scrdir="/scratch/" chk=000219644-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 000219644 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (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| 0.001076 0.000242 0.004677 0.001308 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.229584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 344.0866533651 88 200 88 31 31 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 0 115.4946 AuxInfo=1/0/N:6,4,5,7,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3C3CC3HHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 4.040662 0.000000 3.045277 2.325863 0.000000 2.785293 2.773512 3.679955 0.000000 1.817691 2.391243 2.450602 1.360652 0.000000 3.249216 4.266745 5.014250 1.500522 2.566502 0.000000 2.774589 1.410235 1.249615 2.519957 1.486913 3.942305 0.000000 3.766764 2.331245 3.922613 1.098578 2.077684 2.233318 2.673764 0.000000 4.010177 4.722936 5.657987 2.149932 3.280285 1.107220 4.556588 2.586815 0.000000 2.741710 4.864609 5.121169 2.172236 2.747180 1.100834 4.231349 3.140556 1.795294 0.000000 4.010221 4.723457 5.658275 2.149938 3.280292 1.107220 4.556579 2.586794 1.773550 1.795298 0.000000 4.735745 0.994516 2.382649 3.762536 3.245875 5.258708 1.962928 3.299352 5.701955 5.826229 5.702662 0.000000 C4H5ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:6,4,5,7,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3C3CC3HHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s6;s6;s2;/rC:;;;;;;;;;;;; 2.7501167 1.7582663 1.0798084 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= 1596 NPrTT= 7911 LenC2= 1534 LenP2D= 5486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.68D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -765.257263929220 -765.197956381486 0.059307547734 -765.391299663413 -0.193343281928 -765.359926286231 0.031373377182 -765.437543364197 -0.077617077966 -765.462779116661 -0.025235752464 -765.463111712148 -0.000332595487 -765.463169707864 -0.000057995716 -765.463171112409 -0.000001404544 -765.463236940520 -0.000065828111 -765.463236928760 0.000000011760 -765.463236877508 0.000000051252 -765.463237038789 -0.000000161281 -765.463237066833 -0.000000028044 -765.463237067316 -0.000000000483 -765.463237067394 -0.000000000078 -765.463237067408 -0.000000000014 -765.463237067405 0.000000000003 -765.463237067 18 7.627830435091e+02 -2.496793747368e+03 6.244608134265e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 939524096 MDV= 931811605 LenX= 931811605 LenY= 931803420 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= 3916 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8593241. 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= 3916 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= 4.53D-15 2.56D-09 XBig12= 1.41D+02 8.66D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.53D-15 2.56D-09 XBig12= 4.13D+01 1.36D+00. 36 vectors produced by pass 2 Test12= 4.53D-15 2.56D-09 XBig12= 1.49D-01 8.19D-02. 36 vectors produced by pass 3 Test12= 4.53D-15 2.56D-09 XBig12= 1.85D-04 2.63D-03. 26 vectors produced by pass 4 Test12= 4.53D-15 2.56D-09 XBig12= 4.31D-08 3.88D-05. 6 vectors produced by pass 5 Test12= 4.53D-15 2.56D-09 XBig12= 2.98D-12 2.40D-07. 1 vectors produced by pass 6 Test12= 4.53D-15 2.56D-09 XBig12= 5.54D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 177 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.591 9.319 73.779 0.002 0.002 29.670 131.754 40.161 164.384 0.012 0.013 42.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT155.200S 2017-11-27T20:43:06.000+01:00 -100.71214 -18.82029 -18.77728 -10.05371 -9.98398 -9.94816 -9.91570 -9.19099 -7.01706 -7.00303 -7.00234 -1.02669 -0.94710 -0.80862 -0.72823 -0.67216 -0.58688 -0.52467 -0.47115 -0.42566 -0.41358 -0.40189 -0.38852 -0.37927 -0.35429 -0.33806 -0.31499 -0.28460 -0.27608 -0.24445 -0.23873 -0.10180 -0.02684 0.01355 0.03613 0.09402 0.11379 0.13162 0.14724 0.15019 0.17517 0.20241 0.23460 0.23877 0.25907 0.26381 0.26735 0.34223 0.34678 0.35374 0.39745 0.40807 0.42156 0.44871 0.48099 0.53390 0.58216 0.58920 0.63443 0.68103 0.68171 0.69826 0.75388 0.78322 0.79560 0.81527 0.86338 0.90976 0.94572 0.96928 1.03753 1.06387 1.18242 1.20306 1.30241 1.55080 1.69282 5.87203 5.89874 5.91072 8.82225 22.25954 22.49451 22.58624 22.67356 41.43818 41.52655 217.72622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C H H H H H -0.034115 -0.441850 -0.220554 -0.061052 -0.173769 -0.713863 0.254861 0.267354 0.241723 0.249544 0.241724 0.389996 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O O C C C C -0.034115 -0.051853 -0.220554 0.206302 -0.173769 0.019128 0.254861 0.00000 -5.84725048e-01 -1.37293444e+00 -6.19577233e-06 7.75909912e+01 9.31858136e+00 7.37786132e+01 2.29884938e-03 1.50560918e-03 2.96696515e+01 -10.2195 -6.5202 -5.8525 -0.0017 0.0017 0.0024 59.9105 98.5267 187.3344 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 59.9101 98.4804 187.3337 194.7369 228.8243 382.0257 408.5606 445.3357 565.2377 567.8660 615.3374 705.3123 862.3726 900.6775 982.9268 1041.7835 1079.5088 1143.5866 1283.2050 1313.2079 1392.0388 1454.7455 1461.3314 1636.4423 1663.6575 2977.5926 3048.6646 3110.8148 3131.9256 3533.8461 10.4184 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0.149581e+01 0.174876 0.402667 6 0.118801e+01 0.074821 0.172281 7 0.116176e+01 0.065116 0.149936 8 0.113198e+01 0.053840 0.123972 9 0.106994e+01 0.029361 0.067607 10 0.106900e+01 0.028979 0.066726 11 0.105411e+01 0.022886 0.052698 0.100000e+01 0.000000 0.000000 0.516672e+08 7.713215 17.760334 0.379820e+06 5.579578 12.847452 000219644 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4862 -3.4897 0.0000 3.7930 -41.5842 -48.3201 -48.2124 -3.4203 0.0024 -0.0011 4.4547 -2.2812 -2.1735 -3.4203 0.0024 -0.0011 13.2871 -0.7770 0.0057 -2.6012 -25.6413 0.0139 2.9340 0.5918 0.0054 -0.0075 -670.4041 -453.2937 -54.0453 -67.0088 0.0500 -14.3245 -0.0026 0.0059 -0.0035 -180.1700 -129.8789 -86.9893 -0.0216 0.0141 0.9337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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