Gaussian 09 GINC-KIMIK2023 CBGUSER 000230245 EM64L-G09RevD.01 4-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 242.39907 0 1 AuxInfo=1/0/N:6,5,8,7,2,1,4,3/CRV:4.3,7.1/rA:14IClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21978.inp" -scrdir="/scratch/" chk=000230245.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 000230245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 16 16 12 12 12 12 1 1 1 1 1 1 126.9004000 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 5 5 5 6 6 7 8 8 6 8 5 7 7 6 9 10 11 12 8 13 14 2.156 1.766 1.4561 1.3862 1.1998 1.5102 1.1091 1.1099 1.1017 1.1039 1.5044 1.1121 1.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 6 6 9 1 1 1 5 5 11 3 3 4 2 2 2 7 7 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 5 11 12 11 12 12 4 8 8 7 13 14 13 14 14 117.7654 107.588 102.8847 110.159 111.8596 113.738 110.0263 112.5929 106.5732 105.6254 111.8033 111.5547 108.3407 122.9314 106.925 130.1285 108.8309 109.6044 109.5039 111.7935 109.8024 107.2778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 9 10 4 8 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 -109.0652 132.6931 15.4222 -13.2422 168.0398 67.2825 -172.7694 -51.2751 179.5676 -60.4843 61.01 -55.0165 64.9315 -173.5741 153.6927 32.4849 -86.4581 -24.8999 -146.1077 94.9492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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 14 14 14 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= 2016 NPrTT= 9623 LenC2= 1925 LenP2D= 6776. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 5.76D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00417 0.00699 0.01986 0.04272 0.05170 0.05522 0.05627 0.05957 0.06977 0.07292 0.11350 0.12459 0.13371 0.15786 0.16001 0.16175 0.16502 0.21372 0.22693 0.23470 0.24387 0.24967 0.25290 0.29744 0.31728 0.32211 0.32328 0.32574 0.32668 0.32950 0.33359 0.33511 0.39026 0.48705 1.02316 RFO step: Lambda=-1.81275343D-08. 1 2 3 0.00340935 0.00000647 0.00000000 0.00000561 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 4.18356 3.51285 2.80840 2.65379 2.34748 2.87229 2.09378 2.08526 2.08010 2.07796 2.87746 2.07553 2.08172 2.04096 1.89092 1.86866 1.91228 1.91123 1.97758 1.90010 1.96051 1.83621 1.83542 1.93535 1.95911 1.93128 2.17166 1.86929 2.24169 1.95438 1.88474 1.86874 1.92991 1.90931 1.91553 -2.53545 1.68794 -0.37002 -0.08052 3.02829 1.19353 -3.04058 -0.87054 -3.05720 -1.00812 1.16192 -0.93232 1.11675 -2.99639 2.76909 0.66636 -1.44528 -0.40703 -2.50976 1.66179 0.00000 0.00005 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00014 0.00006 -0.00008 0.00010 0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00013 -0.00001 -0.00001 -0.00017 -0.00017 0.00013 0.00006 0.00019 -0.00014 -0.00006 -0.00027 -0.00001 0.00010 -0.00010 0.00015 0.00013 -0.00018 0.00013 0.00005 -0.00005 -0.00009 -0.00005 0.00007 0.00006 0.00007 -0.00445 -0.00466 -0.00469 0.00000 0.00004 -0.00081 -0.00106 -0.00087 -0.00065 -0.00090 -0.00070 -0.00068 -0.00093 -0.00073 -0.00052 -0.00042 -0.00059 -0.00049 -0.00038 -0.00055 -0.00007 0.00010 0.00002 0.00005 -0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00005 0.00002 0.00007 -0.00004 -0.00010 0.00001 0.00013 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00006 -0.00002 -0.00003 -0.00012 0.00008 0.00010 -0.00001 -0.00013 -0.00012 -0.00018 0.00003 -0.00005 -0.00028 -0.00028 -0.00034 -0.00025 -0.00025 -0.00031 -0.00033 -0.00033 -0.00039 -0.00104 -0.00104 -0.00114 -0.00111 -0.00112 -0.00121 -0.00001 0.00024 0.00007 -0.00003 0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00013 -0.00001 0.00001 -0.00013 -0.00012 0.00015 0.00013 0.00015 -0.00024 -0.00005 -0.00014 -0.00006 0.00009 -0.00013 0.00013 0.00011 -0.00014 0.00014 -0.00001 -0.00008 -0.00012 -0.00017 0.00014 0.00016 0.00006 -0.00458 -0.00478 -0.00488 0.00003 -0.00001 -0.00109 -0.00134 -0.00120 -0.00089 -0.00114 -0.00101 -0.00101 -0.00126 -0.00113 -0.00156 -0.00146 -0.00173 -0.00160 -0.00150 -0.00177 4.18355 3.51309 2.80847 2.65376 2.34753 2.87231 2.09379 2.08525 2.08010 2.07794 2.87733 2.07551 2.08173 2.04082 1.89080 1.86881 1.91242 1.91138 1.97734 1.90005 1.96037 1.83616 1.83551 1.93521 1.95924 1.93139 2.17152 1.86944 2.24168 1.95430 1.88463 1.86856 1.93005 1.90947 1.91559 -2.54003 1.68316 -0.37489 -0.08049 3.02829 1.19244 -3.04192 -0.87175 -3.05809 -1.00926 1.16091 -0.93334 1.11549 -2.99752 2.76752 0.66489 -1.44701 -0.40863 -2.51126 1.66002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.009707 0.003409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.993618e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 5 5 5 6 6 7 8 8 6 8 5 7 7 6 9 10 11 12 8 13 14 2.2138 1.8589 1.4861 1.4043 1.2422 1.5199 1.108 1.1035 1.1007 1.0996 1.5227 1.0983 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 6 6 9 1 1 1 5 5 11 3 3 4 2 2 2 7 7 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 5 11 12 11 12 12 4 8 8 7 13 14 13 14 14 116.9382 108.3418 107.0662 109.5658 109.5051 113.307 108.8677 112.3288 105.2073 105.162 110.8872 112.2486 110.6543 124.427 107.1026 128.4395 111.9775 107.9879 107.0707 110.5755 109.3956 109.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 3 3 3 9 9 9 10 10 10 3 3 3 4 4 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 6 9 10 4 8 1 11 12 1 11 12 1 11 12 2 13 14 2 13 -145.2706 96.7118 -21.2005 -4.6135 173.5084 68.3841 -174.2125 -49.8785 -175.1644 -57.7609 66.5731 -53.4182 63.9852 -171.6807 158.657 38.1793 -82.8086 -23.3209 -143.7986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.39907 AuxInfo=1/0/N:6,5,8,7,2,1,4,3/CRV:4.3,7.1/rA:14IClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 5.752664 0.000000 3.387438 3.829816 0.000000 3.744207 2.993876 2.273692 0.000000 3.070955 5.072577 1.456064 2.743956 0.000000 2.155969 5.946507 2.393708 3.737349 1.510224 0.000000 3.599775 2.664055 1.386239 1.199836 2.433595 3.357847 0.000000 4.397344 1.766042 2.323586 2.455496 3.690807 4.385664 1.504385 0.000000 4.085335 5.644545 2.017528 3.531001 1.109090 2.181319 3.160792 4.299761 0.000000 3.230052 5.067349 2.113238 2.295518 1.109863 2.205006 2.509600 3.976338 1.817953 0.000000 2.686471 6.956279 3.369994 4.523781 2.175001 1.101747 4.321651 5.449530 2.551172 2.607083 0.000000 2.673728 6.153618 2.597551 4.395134 2.173545 1.103884 3.739335 4.454439 2.551909 3.121058 1.788240 0.000000 4.999931 2.381935 2.429191 3.274103 3.884286 4.603326 2.177658 1.112097 4.246351 4.390067 5.666932 4.455680 0.000000 3.988360 2.381913 2.812174 3.025797 4.073744 4.396095 2.153970 1.113973 4.821627 4.424585 5.481487 4.369006 1.792646 0.000000 1.9779083 0.4162286 0.3709293 -9.97192 -9.96168 -9.18101 -7.00718 -6.99241 -6.99225 -1.04927 -0.97021 -0.81264 -0.74949 -0.68058 -0.63523 -0.57983 -0.52532 -0.48528 -0.46802 -0.43258 -0.42858 -0.41257 -0.39173 -0.38397 -0.36951 -0.33583 -0.31578 -0.27974 -0.26626 -0.26098 -0.25366 -0.23920 -0.23571 -0.07480 -0.05816 -0.00087 0.02720 0.03463 0.04229 0.06345 0.09643 0.10391 0.11834 0.13307 0.14412 0.15833 0.16783 0.16896 0.19491 0.23640 0.25115 0.25916 0.27502 0.28147 0.28723 0.30284 0.32961 0.36084 0.37735 0.42013 0.45161 0.50846 0.54738 0.60001 0.63100 0.66524 0.67259 0.68768 0.72354 0.75641 0.79767 0.81233 0.82857 0.84576 0.86495 0.88733 0.93143 0.95438 0.98069 1.02663 1.06430 1.08650 1.11371 1.20488 1.23687 1.59451 1.67352 5.89093 5.89946 5.90699 8.65661 12.63242 22.34847 22.44179 22.56255 22.57477 41.47846 41.51726 217.53969 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 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 -100.70044 -18.81983 -18.78057 -10.04764 -9.98197 -9.97192 -9.96168 -9.18101 -7.00718 -6.99241 -6.99225 -1.04927 -0.97021 -0.81264 -0.74949 -0.68058 -0.63523 -0.57983 -0.52532 -0.48528 -0.46802 -0.43258 -0.42858 -0.41257 -0.39173 -0.38397 -0.36951 -0.33583 -0.31578 -0.27974 -0.26626 -0.26098 -0.25366 -0.23920 -0.23571 -0.07480 -0.05816 -0.00087 0.02720 0.03463 0.04229 0.06345 0.09643 0.10391 0.11834 0.13307 0.14412 0.15833 0.16783 0.16896 0.19491 0.23640 0.25115 0.25916 0.27502 0.28147 0.28723 0.30284 0.32961 0.36084 0.37735 0.42013 0.45161 0.50846 0.54738 0.60001 0.63100 0.66524 0.67259 0.68768 0.72354 0.75641 0.79767 0.81233 0.82857 0.84576 0.86495 0.88733 0.93143 0.95438 0.98069 1.02663 1.06430 1.08650 1.11371 1.20488 1.23687 1.59451 1.67352 5.89093 5.89946 5.90699 8.65661 12.63242 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0.02175 -0.00004 0.00464 -0.00347 -0.00455 0.00408 0.00550 0.00002 -0.00031 0.00018 0.00135 0.00046 0.00409 -0.00029 0.00059 -0.00043 -0.00148 0.00121 -0.01446 0.00836 -0.01796 0.00058 -0.00511 -0.01476 0.01887 -0.02186 -0.05062 0.03736 0.07885 -0.00718 0.00011 0.01267 0.02735 -0.08675 -0.03102 0.01610 0.01622 -0.08587 0.14252 0.08126 0.00343 -0.00293 -0.00431 -0.27846 -0.32158 0.25279 -0.02857 -0.06484 0.12799 0.44183 -0.85005 -0.18175 -0.64750 0.73559 -1.25793 -0.69766 -1.07173 0.21169 0.01893 0.17353 -0.09949 -0.10326 0.41850 -0.78691 0.26344 0.51129 0.53323 -0.67150 -0.47363 -0.21643 -0.56818 0.14959 -0.00379 0.24541 -0.18318 0.00609 -0.29086 0.53867 -0.22016 0.27467 -0.44941 -0.30248 0.11528 -1.38566 0.59484 -0.21570 -0.75817 -0.23064 -0.83432 -0.35824 -0.23547 -2.44400 0.28268 0.14683 0.00308 0.53673 -0.16211 -0.02235 0.11112 -0.05339 -0.24830 -0.13424 0.00753 -0.12808 0.05365 0.01139 -0.04062 -0.00786 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.03560 0.95419 1.06661 0.86654 0.90708 0.84839 0.55023 0.59889 0.03477 0.02955 0.02694 0.74382 1.22405 0.97372 1.01219 1.08582 0.91666 1.78633 1.80346 1.79873 0.22857 0.22726 0.22757 0.71615 0.93257 0.87353 0.60019 0.96588 0.85531 1.13236 0.85933 0.94967 0.87715 1.05633 1.19678 1.18683 0.23192 0.38760 0.37109 1.13247 0.85918 0.97846 0.82966 1.20299 1.11057 1.09400 0.39247 0.34600 0.21969 1.17439 0.81419 0.74834 0.59741 0.74817 0.86305 0.98773 0.01720 0.09954 0.22124 1.17438 0.81425 0.72244 0.80704 0.92452 0.83214 0.87072 0.18872 0.18462 0.22448 1.17457 0.81406 0.81153 0.15864 0.81798 0.81745 0.84030 0.06672 0.08507 0.06931 1.17425 0.81415 0.72581 0.82820 0.78826 0.95412 0.93543 0.07676 0.22522 0.19935 0.51006 0.24540 0.50190 0.22530 0.50630 0.20445 0.50553 0.19405 0.49923 0.20697 0.49811 0.20574 -2.4842 -0.8314 3.1872 4.1256 -71.7513 -64.8700 -71.6483 5.0991 0.6374 -1.4569 -2.3281 4.5532 -2.2251 5.0991 0.6374 -1.4569 25.9262 -77.6554 74.5088 11.4493 -43.3964 37.1924 12.7292 -20.1825 21.1975 3.1218 -2159.5637 -455.3385 -340.4536 30.7855 -92.8805 12.6337 70.7854 -55.9350 75.9456 -436.0208 -403.7746 -123.7641 27.0715 -10.1001 -1.1122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.39907 AuxInfo=1/0/N:6,5,8,7,2,1,4,3/CRV:4.3,7.1/rA:14IClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 6.694949 0.000000 3.472289 4.000927 0.000000 4.756706 3.127595 2.342604 0.000000 3.125408 5.251560 1.486140 2.797631 0.000000 2.213845 6.387456 2.437317 4.157758 1.519949 0.000000 4.282366 2.809412 1.404323 1.242235 2.464081 3.658017 0.000000 4.996293 1.858920 2.355505 2.492712 3.752677 4.684223 1.522688 0.000000 4.123714 5.612768 2.098266 3.233498 1.107983 2.159275 2.998252 4.272413 0.000000 3.251735 5.276841 2.127121 2.387257 1.103472 2.203430 2.535882 3.989568 1.798897 0.000000 2.718672 7.334417 3.405705 4.847987 2.171375 1.100740 4.547988 5.699002 2.492295 2.586151 0.000000 2.717290 6.558246 2.637117 4.753836 2.187469 1.099610 4.014680 4.778037 2.569065 3.120022 1.809598 0.000000 5.297204 2.433702 2.465607 3.287296 3.938722 4.740249 2.168038 1.098321 4.298364 4.441436 5.781557 4.588089 0.000000 4.618054 2.423090 2.798033 3.047950 4.129535 4.801493 2.155500 1.101599 4.856782 4.303543 5.847413 4.908326 1.799335 0.000000 2.2995540 0.3084905 0.2880139 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 100 100 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2016 NPrTT= 9623 LenC2= 1915 LenP2D= 6673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 6.03D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 98 98 99 100 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -777.346343896357 -777.290420078805 0.055923817553 -777.430544434031 -0.140124355227 -777.400991383277 0.029553050754 -777.473468118306 -0.072476735029 -777.481916766341 -0.008448648035 -777.482095359826 -0.000178593486 -777.482117966013 -0.000022606187 -777.482121294195 -0.000003328181 -777.482121395112 -0.000000100917 -777.482121408737 -0.000000013626 -777.482121409629 -0.000000000892 -777.482121409671 -0.000000000042 -777.482121409670 0.000000000001 -777.482121410 14 7.673044842280e+02 -2.659870249792e+03 7.010311430970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14243075. IVT= 50393 IEndB= 50393 NGot= 939524096 MDV= 926204728 LenX= 926204728 LenY= 926194086 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.77365676e-01 -3.27114923e-01 1.25394419e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 17 8 8 6 6 6 6 1 1 1 1 1 1 -0.001797576 0.011141813 -0.009707851 0.039523982 0.004279447 -0.016331889 0.001016383 0.007422108 0.017207138 0.006268333 -0.021410380 -0.064812649 0.001393711 -0.012749673 0.000425215 -0.013782710 -0.007404925 0.012518895 -0.004116526 0.015306973 0.052535270 -0.020121547 0.012335516 0.021249945 -0.006786830 -0.000094566 -0.003577679 -0.001857969 0.001546806 0.003176366 0.000490917 -0.000858039 -0.001732745 0.001883139 -0.001164645 -0.001694889 -0.003324222 -0.001549643 -0.008353081 0.001210914 -0.006800791 -0.000902046 0.064812649 0.016849263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.493284439661 -777.493439309133 -0.000154869472 -777.493439229488 0.000000079645 -777.493439289069 -0.000000059581 -777.493440763146 -0.000001474076 -777.493440789945 -0.000000026799 -777.493440790382 -0.000000000437 -777.493440790432 -0.000000000050 -777.493440790442 -0.000000000010 -777.493440790 9 7.668359041389e+02 -2.627356157519e+03 6.850394000512e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14243075. IVT= 50393 IEndB= 50393 NGot= 939524096 MDV= 926204728 LenX= 926204728 LenY= 926194086 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 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 -100.702341 -18.830850 -18.786070 -10.055927 -9.988714 -9.980702 -9.968938 -9.180891 -7.007511 -6.992530 -6.992360 -1.032492 -0.958679 -0.791216 -0.748611 -0.679415 -0.638268 -0.581278 -0.533229 -0.477800 -0.465769 -0.436424 -0.427631 -0.412554 -0.392314 -0.378907 -0.366062 -0.331603 -0.323870 -0.281904 -0.266808 -0.263037 -0.252925 -0.240475 -0.237307 -0.086816 -0.074018 -0.034532 0.025099 0.031009 0.037436 0.044903 0.097174 0.099813 0.106869 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1.221979 1.619622 1.250452 1.510850 1.296501 1.510219 2.334513 2.170161 1.369648 2.331542 2.149833 2.945640 2.896304 2.976900 2.755696 2.520406 1.897757 2.838129 2.979053 1.636302 2.407858 2.321786 2.279330 2.552623 2.710740 3.025380 2.855997 2.942811 2.692440 2.825688 2.628773 2.624084 2.739193 2.668656 2.844450 5.019557 5.284179 16.518598 16.529009 16.557637 34.751557 2.729942 57.406651 57.402478 57.384325 57.377468 105.850867 105.842995 561.702620 7.668359041389D+02 PT567.100S Thu Jan 4 15:24:32 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O O C C C C H H H H H H 0.081201 0.028176 -0.249070 -0.165509 -0.271252 -0.743316 0.344374 -0.721552 0.244540 0.272793 0.289245 0.300419 0.293796 0.296156 0.00000 -9.98070 -9.96894 -9.18089 -7.00751 -6.99253 -6.99236 -1.03249 -0.95868 -0.79122 -0.74861 -0.67942 -0.63827 -0.58128 -0.53323 -0.47780 -0.46577 -0.43642 -0.42763 -0.41255 -0.39231 -0.37891 -0.36606 -0.33160 -0.32387 -0.28190 -0.26681 -0.26304 -0.25293 -0.24048 -0.23731 -0.08682 -0.07402 -0.03453 0.02510 0.03101 0.03744 0.04490 0.09717 0.09981 0.10687 0.12614 0.14024 0.15534 0.16289 0.17120 0.17864 0.22566 0.24338 0.26182 0.26703 0.27475 0.27879 0.29938 0.32072 0.33774 0.38093 0.41860 0.45213 0.48693 0.52739 0.60103 0.62414 0.65931 0.68079 0.68681 0.71653 0.74045 0.77595 0.79089 0.81508 0.85335 0.86808 0.87898 0.90185 0.93406 0.98090 1.03490 1.06571 1.08845 1.11081 1.17925 1.22276 1.59914 1.65924 5.88816 5.89700 5.90546 8.63860 12.09607 22.33353 22.43357 22.54960 22.56341 41.46284 41.50304 217.51196 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.03600 0.95237 1.05508 0.83308 0.94062 0.84737 0.51528 0.67187 0.03842 0.02743 0.02861 0.74384 1.22402 0.97410 1.01219 1.08775 0.92242 1.78202 1.80299 1.80213 0.22930 0.22754 0.22767 0.65604 0.92373 0.91229 0.56422 0.97022 0.94961 1.13242 0.85928 0.95321 0.89091 1.01680 1.19272 1.20219 0.20070 0.40506 0.40772 1.13257 0.85912 0.98198 0.85169 1.24424 1.08334 1.04179 0.42300 0.31543 0.27308 1.17442 0.81422 0.74938 0.59818 0.76088 0.84341 0.98184 0.00428 0.10004 0.19498 1.17442 0.81426 0.72320 0.81845 0.90741 0.80955 0.88682 0.16122 0.19146 0.24470 1.17466 0.81409 0.81280 0.18897 0.80629 0.83061 0.79470 0.04252 0.07828 0.09187 1.17434 0.81413 0.72664 0.83556 0.73068 0.93396 0.96669 0.07241 0.19657 0.23103 0.50978 0.24629 0.50493 0.22175 0.50598 0.20862 0.50650 0.19228 0.50408 0.20459 0.50220 0.19761 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O O C C C C H H H H H H 0.053862 -0.012079 -0.261020 -0.206237 -0.221611 -0.731496 0.365210 -0.682012 0.243937 0.273318 0.285399 0.301217 0.291329 0.300184 0.00000 -1.05338925e+00 -2.38575923e-01 1.02868906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6774 -0.6064 2.6147 3.7912 -75.7836 -65.7901 -70.1166 7.6984 0.8433 -3.0723 -5.2202 4.7733 0.4468 7.6984 0.8433 -3.0723 45.5493 -71.7063 46.8073 15.3850 -42.5124 26.3928 17.4290 -19.7958 12.4134 2.5322 -2872.7159 -462.1380 -246.4537 118.6041 -104.9801 89.2175 29.2643 -72.4820 45.0531 -534.1667 -498.5441 -115.0995 1.5902 -8.0753 27.0269 0 -777.4934408 8.655E-9 2.114E-5 -3.8810683,3.5488656,0.3322027,5.7235733,0.6269716,-2.2841704 C01 [X(C4H6Cl1I1O2)] -1.0533892 -0.2385759 1.0286891 @ -0.000001669 -0.000017665 -0.000020527 0.000042733 0.000001531 -0.000011402 0.000003352 -0.000003346 0.000011826 -0.000002798 0.000014451 0.000035237 -0.000000331 -0.000014722 0.000008807 -0.000002857 0.000001488 0.000005956 0.000042453 0.000003598 -0.000020621 -0.000091372 -0.000009232 0.000003244 0.000010799 0.000008480 0.000025765 -0.000013378 -0.000012227 0.000013175 0.000002669 -0.000008585 -0.000004017 -0.000003670 0.000000908 -0.000008535 0.000001622 0.000027458 -0.000010336 0.000012446 0.000007864 -0.000028570 242.39907 AuxInfo=1/0/N:6,5,8,7,2,1,4,3/CRV:4.3,7.1/rA:14IClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000230245 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6ClIO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.39907 0 1 AuxInfo=1/0/N:6,5,8,7,2,1,4,3/CRV:4.3,7.1/rA:14IClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22529.inp" -scrdir="/scratch/" chk=000230245-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 000230245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 16 16 12 12 12 12 1 1 1 1 1 1 126.9004000 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 0 0 0 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 (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| 0.000275 0.000071 0.121229 0.042190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.521567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.9874093965 101 223 101 35 35 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.39907 AuxInfo=1/0/N:6,5,8,7,2,1,4,3/CRV:4.3,7.1/rA:14IClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 6.694949 0.000000 3.472289 4.000926 0.000000 4.756706 3.127595 2.342604 0.000000 3.125408 5.251560 1.486140 2.797630 0.000000 2.213845 6.387456 2.437318 4.157758 1.519949 0.000000 4.282366 2.809412 1.404322 1.242235 2.464081 3.658017 0.000000 4.996293 1.858920 2.355505 2.492713 3.752677 4.684224 1.522688 0.000000 4.123714 5.612768 2.098267 3.233498 1.107983 2.159275 2.998252 4.272413 0.000000 3.251734 5.276841 2.127121 2.387257 1.103471 2.203430 2.535881 3.989568 1.798897 0.000000 2.718672 7.334418 3.405706 4.847987 2.171375 1.100740 4.547988 5.699003 2.492295 2.586150 0.000000 2.717291 6.558246 2.637117 4.753836 2.187469 1.099610 4.014679 4.778037 2.569065 3.120021 1.809599 0.000000 5.297204 2.433702 2.465606 3.287295 3.938722 4.740249 2.168038 1.098320 4.298364 4.441435 5.781557 4.588089 0.000000 4.618054 2.423091 2.798033 3.047951 4.129535 4.801493 2.155500 1.101600 4.856783 4.303543 5.847414 4.908326 1.799335 0.000000 C4H6ClIO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.39907 AuxInfo=1/0/N:6,5,8,7,2,1,4,3/CRV:4.3,7.1/rA:14IClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; 2.2995545 0.3084905 0.2880139 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= 2016 NPrTT= 9623 LenC2= 1915 LenP2D= 6673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 6.03D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -777.356522342488 -777.261154603989 0.095367738499 -777.425837436233 -0.164682832244 -777.421251813389 0.004585622844 -777.476665055141 -0.055413241752 -777.493178203495 -0.016513148354 -777.493352375724 -0.000174172228 -777.493404499392 -0.000052123668 -777.493408137053 -0.000003637661 -777.493408286595 -0.000000149541 -777.493408316687 -0.000000030092 -777.493408317847 -0.000000001160 -777.493408317880 -0.000000000033 -777.493408317878 0.000000000002 -777.493408318 14 7.668359308370e+02 -2.627355890455e+03 6.850391419039e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14243239. IVT= 50557 IEndB= 50557 NGot= 939524096 MDV= 926204564 LenX= 926204564 LenY= 926193922 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523851 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14218975. 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 44 vectors produced by pass 0 Test12= 5.13D-15 2.22D-09 XBig12= 1.05D+02 5.26D+00. AX will form 44 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.13D-15 2.22D-09 XBig12= 3.51D+01 1.39D+00. 42 vectors produced by pass 2 Test12= 5.13D-15 2.22D-09 XBig12= 1.36D-01 5.68D-02. 42 vectors produced by pass 3 Test12= 5.13D-15 2.22D-09 XBig12= 8.74D-05 1.49D-03. 28 vectors produced by pass 4 Test12= 5.13D-15 2.22D-09 XBig12= 6.30D-09 1.14D-05. 4 vectors produced by pass 5 Test12= 5.13D-15 2.22D-09 XBig12= 1.33D-12 2.77D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 202 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.339 3.787 79.217 4.846 -5.510 54.437 128.755 14.140 139.680 17.022 -13.096 106.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT258.700S Thu Jan 4 15:25:57 2018 -100.70234 -18.83085 -18.78607 -10.05593 -9.98873 -9.98070 -9.96894 -9.18089 -7.00751 -6.99252 -6.99236 -1.03250 -0.95868 -0.79121 -0.74862 -0.67942 -0.63828 -0.58129 -0.53324 -0.47780 -0.46577 -0.43643 -0.42764 -0.41256 -0.39232 -0.37891 -0.36606 -0.33161 -0.32388 -0.28191 -0.26681 -0.26304 -0.25293 -0.24048 -0.23733 -0.08682 -0.07402 -0.03454 0.02500 0.03096 0.03742 0.04490 0.09718 0.09980 0.10684 0.12615 0.14024 0.15535 0.16289 0.17120 0.17865 0.22565 0.24341 0.26182 0.26703 0.27473 0.27883 0.29940 0.32073 0.33773 0.38085 0.41861 0.45214 0.48695 0.52738 0.60104 0.62412 0.65926 0.68076 0.68682 0.71653 0.74048 0.77592 0.79079 0.81503 0.85331 0.86804 0.87898 0.90181 0.93406 0.98089 1.03490 1.06572 1.08845 1.11082 1.17925 1.22279 1.59915 1.65922 5.88816 5.89698 5.90547 8.63861 12.09604 22.33353 22.43356 22.54960 22.56340 41.46284 41.50304 217.51196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O O C C C C H H H H H H 0.053686 -0.012072 -0.261064 -0.206283 -0.221680 -0.731327 0.365338 -0.682008 0.243989 0.273324 0.285394 0.301201 0.291319 0.300182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I Cl O O C C C C 0.053686 -0.012072 -0.261064 -0.206283 0.295633 -0.144731 0.365338 -0.090507 0.00000 -9.19196173e-01 6.96381059e-01 -9.46092685e-01 9.23385221e+01 3.78679586e+00 7.92170568e+01 4.84607173e+00 -5.50976835e+00 5.44374834e+01 -18.8951 -13.4564 -5.0344 -0.0019 -0.0018 -0.0018 4.8257 17.7608 42.9435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.6570 17.5282 42.9317 118.4034 167.3611 215.3076 267.5467 336.4219 405.2384 491.3516 534.0855 659.7481 721.6200 778.5519 867.8660 913.4936 934.7142 963.3819 1065.0660 1095.1815 1162.9721 1170.5328 1191.5440 1258.0507 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