Gaussian 09 GINC-KIMIK2019 CBGUSER 000246131 EM64L-G09RevD.01 30-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 211.58019999999993 0 1 AuxInfo=1/0/N:10,9,11,12,13,14,6,7,5,8,15,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30ClOOCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s4;s4;s5;s8;s8;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31811.inp" -scrdir="/scratch/" chk=000246131.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 000246131 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 5 4 7 8 9 6 10 16 7 17 18 19 20 11 12 21 22 23 24 25 26 13 27 14 28 15 29 15 30 1.728 1.4314 1.4578 1.437 1.4435 1.5235 1.521 1.5345 1.5203 1.1127 1.5271 1.1032 1.1098 1.1052 1.104 1.4011 1.4012 1.0965 1.1003 1.0964 1.0978 1.0942 1.0993 1.3974 1.093 1.3973 1.0931 1.3966 1.0892 1.3967 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 2 2 2 3 3 8 2 2 2 6 6 10 5 5 5 7 7 17 3 3 3 6 6 19 4 4 11 4 4 4 21 21 22 5 5 5 24 24 25 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 7 3 8 9 8 9 9 6 10 16 10 16 16 7 17 18 17 18 18 6 19 20 19 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 116.5807 115.944 109.96 111.4723 105.3841 111.3072 105.0318 113.3384 108.7344 103.3425 107.4942 113.5074 111.2591 111.9827 108.9983 111.1543 109.4971 111.3393 109.434 106.3699 110.0708 101.8845 108.8692 112.7608 112.5187 110.1715 119.9016 119.8293 120.2174 111.073 110.1576 111.1542 107.667 108.9384 107.7251 110.9658 111.7851 111.0885 108.3392 106.2444 108.2026 120.2321 119.4624 120.3055 120.2348 119.4314 120.3339 118.5208 120.7636 120.7153 118.518 120.7703 120.7114 118.8652 118.8621 122.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 5 5 5 4 4 4 7 7 7 4 4 4 2 2 3 3 9 9 2 2 2 3 3 3 8 8 8 2 2 2 10 10 10 16 16 16 2 2 2 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 4 4 12 12 4 4 11 11 8 8 27 27 8 8 28 28 11 11 29 29 12 12 30 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 5 5 5 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 8 9 6 10 16 2 8 9 6 19 20 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 7 17 18 7 17 18 7 17 18 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 13 -52.8247 71.1122 -165.5375 55.4015 176.2857 -65.1515 52.2594 -71.7734 165.1997 -55.2022 -175.0577 68.5622 -152.8265 29.7825 -29.6545 152.9545 88.4755 -88.9156 -61.0804 58.1226 177.4498 -177.2151 -58.0121 61.3151 61.0739 -179.7231 -60.3959 -53.9869 -177.0723 65.6958 -168.3963 68.5182 -48.7136 64.2135 -58.872 -176.1038 62.2906 -176.6444 -55.6684 179.8798 -59.0552 61.9207 -53.1079 67.9571 -171.0669 54.5605 167.5811 -67.0553 177.5352 -69.4441 55.9195 -65.1613 47.8593 173.2229 -178.123 1.8495 -0.7422 179.2303 178.1177 -1.8844 0.7349 -179.2671 0.2913 -179.924 -179.681 0.1037 -0.277 179.9263 179.7251 -0.0716 -179.9019 0.1703 0.3133 -179.6145 179.8948 -0.1774 -0.3084 179.6194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7151 LenP2D= 23967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.96D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00489 0.00516 0.00655 0.01163 0.01489 0.02059 0.02091 0.02115 0.02116 0.02129 0.02129 0.02130 0.02134 0.02326 0.03502 0.03678 0.04414 0.05048 0.05426 0.05669 0.05680 0.05792 0.05900 0.06172 0.06305 0.07752 0.07977 0.08683 0.08980 0.10869 0.11682 0.12469 0.14232 0.15429 0.15580 0.15723 0.16000 0.16000 0.16000 0.16000 0.16003 0.16040 0.16045 0.16192 0.17887 0.18679 0.20093 0.21711 0.22000 0.23664 0.25000 0.25221 0.26827 0.28287 0.29172 0.30310 0.31336 0.31658 0.32419 0.32687 0.33147 0.33277 0.33359 0.33702 0.33855 0.34015 0.34078 0.34141 0.34386 0.34471 0.34472 0.34904 0.35054 0.35598 0.37384 0.39380 0.39544 0.41830 0.41969 0.45564 0.46157 0.46300 0.48592 RFO step: Lambda=-2.16715161D-07. 1 2 3 0.00268051 0.00000428 0.00000000 0.00000342 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.45185 2.78285 2.82072 2.78590 2.79822 2.91438 2.89226 2.91296 2.88748 2.10231 2.90680 2.09304 2.08936 2.08212 2.09921 2.67614 2.67635 2.08290 2.08205 2.08309 2.08568 2.08872 2.08651 2.66995 2.07003 2.66931 2.06996 2.66053 2.06708 2.66079 2.06706 1.99119 1.97268 1.94417 1.94006 1.84206 1.93829 1.84006 1.95491 1.90199 1.84353 1.89329 1.99124 1.90357 1.92723 1.90991 1.91866 1.90727 1.91805 1.91769 1.89215 1.92707 1.82474 1.91983 1.95986 1.92654 1.90324 2.10253 2.09985 2.07787 1.92094 1.90130 1.92106 1.90861 1.90376 1.90807 1.93181 1.92827 1.92347 1.89451 1.88827 1.89653 2.10959 2.07917 2.09442 2.10997 2.07858 2.09464 2.07095 2.10986 2.10237 2.07076 2.11019 2.10224 2.07840 2.07763 2.12715 -0.94739 1.22429 -2.93571 0.97318 3.11961 -1.09726 0.93878 -1.23390 2.92836 -0.97754 -3.08905 1.15292 -2.69924 0.52540 -0.52424 2.70040 1.52801 -1.53053 -1.06669 1.02576 3.11762 -3.12622 -1.03378 1.05809 1.04686 3.13930 -1.05201 -0.97435 -3.08239 1.12619 -3.02964 1.14550 -0.92911 1.08964 -1.01840 -3.09301 1.03768 3.13667 -1.05041 3.12622 -1.05798 1.03813 -1.00584 1.09315 -3.09393 0.99060 3.01954 -1.13591 3.09901 -1.15524 0.97250 -1.10356 0.92538 3.05312 -3.07378 0.06878 -0.01419 3.12836 3.07297 -0.06708 0.01326 -3.12679 0.00645 -3.13812 -3.13612 0.00251 -0.00461 3.13919 3.13543 -0.00395 -3.14084 0.00249 0.00372 -3.13614 3.13993 -0.00340 -0.00387 3.13599 -0.00009 -0.00005 -0.00002 -0.00006 0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00005 0.00003 0.00001 0.00002 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00004 0.00002 0.00004 0.00002 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00006 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00013 -0.00008 -0.00018 -0.00006 -0.00015 -0.00011 0.00000 -0.00012 0.00001 0.00000 -0.00003 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00006 -0.00001 0.00006 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 0.00009 0.00010 -0.00002 0.00004 -0.00006 0.00001 -0.00008 0.00011 -0.00007 -0.00015 0.00005 0.00005 0.00011 0.00000 0.00006 0.00014 -0.00011 0.00022 -0.00006 -0.00025 -0.00013 -0.00019 0.00004 0.00006 0.00015 0.00004 -0.00006 0.00001 0.00007 0.00009 0.00001 0.00007 -0.00009 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0.00010 0.00004 0.00003 0.00009 0.00002 0.00011 -0.00003 0.00010 -0.00004 -0.00002 -0.00006 0.00003 0.00006 0.00006 0.00007 0.00006 0.00012 0.00043 0.00016 -0.00035 -0.00017 0.00025 0.00008 0.00004 -0.00016 0.00001 0.00011 0.00004 0.00016 -0.00015 0.00018 0.00010 -0.00016 0.00032 -0.00012 -0.00033 -0.00006 0.00027 0.00007 -0.00021 0.00000 -0.00006 0.00022 -0.00022 -0.00003 0.00017 0.00000 0.00004 -0.00012 -0.00001 -0.00009 -0.00047 0.00036 0.00032 -0.00003 -0.00023 0.00005 -0.00001 -0.00006 0.00007 0.00001 -0.00005 0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00004 0.00004 -0.00008 0.00039 0.00057 0.00031 0.00013 0.00009 -0.00003 -0.00085 -0.00070 -0.00094 0.00085 0.00097 0.00086 -0.00395 -0.00353 -0.00382 -0.00339 -0.00353 -0.00311 0.00001 -0.00004 -0.00012 -0.00013 -0.00018 -0.00026 -0.00051 -0.00055 -0.00063 -0.00029 -0.00086 -0.00042 -0.00021 -0.00078 -0.00034 -0.00016 -0.00073 -0.00029 -0.00366 -0.00376 -0.00327 -0.00383 -0.00393 -0.00344 -0.00371 -0.00381 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0.00000 0.00000 0.00001 0.00046 0.00066 0.00052 0.00005 -0.00006 -0.00023 -0.00084 -0.00073 -0.00105 0.00081 0.00104 0.00096 -0.00338 -0.00325 -0.00324 -0.00310 -0.00298 -0.00285 -0.00009 -0.00019 -0.00032 -0.00014 -0.00024 -0.00037 -0.00053 -0.00063 -0.00076 -0.00027 -0.00124 -0.00051 0.00002 -0.00096 -0.00023 -0.00006 -0.00103 -0.00031 -0.00478 -0.00486 -0.00421 -0.00511 -0.00519 -0.00454 -0.00481 -0.00488 -0.00424 -0.00025 -0.00036 -0.00038 0.00053 0.00042 0.00041 0.00004 -0.00007 -0.00009 -0.00018 -0.00076 -0.00032 -0.00091 0.00030 -0.00002 0.00043 0.00011 -0.00001 -0.00007 0.00058 0.00052 -0.00019 -0.00024 0.00013 0.00007 0.00021 0.00025 0.00027 0.00032 -0.00011 -0.00015 -0.00006 -0.00010 3.45142 2.78252 2.82049 2.78551 2.79825 2.91445 2.89209 2.91288 2.88729 2.10234 2.90667 2.09300 2.08957 2.08210 2.09917 2.67622 2.67638 2.08293 2.08216 2.08311 2.08580 2.08866 2.08661 2.66998 2.07001 2.66931 2.06998 2.66058 2.06710 2.66085 2.06708 1.99141 1.97321 1.94431 1.93976 1.84183 1.93854 1.84006 1.95506 1.90177 1.84338 1.89344 1.99132 1.90384 1.92709 1.91014 1.91890 1.90701 1.91860 1.91751 1.89157 1.92688 1.82483 1.91995 1.95971 1.92669 1.90323 2.10269 2.09964 2.07791 1.92121 1.90131 1.92117 1.90839 1.90376 1.90790 1.93121 1.92880 1.92390 1.89448 1.88790 1.89655 2.10955 2.07906 2.09457 2.10995 2.07848 2.09476 2.07095 2.10988 2.10235 2.07076 2.11021 2.10221 2.07839 2.07763 2.12716 -0.94693 1.22496 -2.93519 0.97323 3.11955 -1.09749 0.93794 -1.23463 2.92731 -0.97673 -3.08800 1.15388 -2.70262 0.52216 -0.52747 2.69730 1.52503 -1.53338 -1.06678 1.02557 3.11730 -3.12636 -1.03401 1.05772 1.04633 3.13868 -1.05278 -0.97462 -3.08363 1.12567 -3.02962 1.14455 -0.92933 1.08958 -1.01943 -3.09331 1.03289 3.13181 -1.05463 3.12111 -1.06316 1.03359 -1.01065 1.08827 -3.09817 0.99035 3.01918 -1.13628 3.09954 -1.15482 0.97291 -1.10352 0.92531 3.05303 -3.07395 0.06802 -0.01451 3.12745 3.07327 -0.06710 0.01369 -3.12668 0.00644 -3.13819 -3.13554 0.00302 -0.00480 3.13895 3.13555 -0.00388 -3.14062 0.00275 0.00399 -3.13583 3.13982 -0.00355 -0.00393 3.13589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000020 0.009957 0.002680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.137623e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 5 4 7 8 9 6 10 16 7 17 18 19 20 11 12 21 22 23 24 25 26 13 27 14 28 15 29 15 30 1.8266 1.4726 1.4927 1.4742 1.4808 1.5422 1.5305 1.5415 1.528 1.1125 1.5382 1.1076 1.1056 1.1018 1.1109 1.4162 1.4163 1.1022 1.1018 1.1023 1.1037 1.1053 1.1041 1.4129 1.0954 1.4125 1.0954 1.4079 1.0938 1.408 1.0938 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 2 2 2 3 3 8 2 2 2 6 6 10 5 5 5 7 7 17 3 3 3 6 6 19 4 4 11 4 4 4 21 21 22 5 5 5 24 24 25 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 7 3 8 9 8 9 9 6 10 16 10 16 16 7 17 18 17 18 18 6 19 20 19 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 114.0867 113.0264 111.393 111.1575 105.5424 111.0557 105.4276 112.0083 108.9762 105.6266 108.4774 114.0894 109.0663 110.4223 109.4296 109.9312 109.2787 109.8964 109.8757 108.4122 110.4131 104.5498 109.998 112.2918 110.3825 109.0477 120.4661 120.3128 119.053 110.062 108.9364 110.0686 109.3551 109.0777 109.3246 110.6843 110.4818 110.2068 108.5473 108.1901 108.6632 120.8708 119.1276 120.0016 120.8922 119.0939 120.0139 118.6566 120.8861 120.4571 118.6457 120.9049 120.4493 119.0834 119.0396 121.8769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 5 5 4 4 4 7 7 7 4 4 4 2 2 3 3 9 9 2 2 2 3 3 3 8 8 8 2 2 2 10 10 10 16 16 16 2 2 2 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 4 4 12 12 4 4 11 11 8 8 27 27 8 8 28 28 11 11 29 29 12 12 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 5 5 5 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 8 9 6 10 16 2 8 9 6 19 20 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 7 17 18 7 17 18 7 17 18 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 -54.2812 70.1468 -168.204 55.7591 178.7404 -62.8685 53.7882 -70.697 167.7825 -56.009 -176.9893 66.0577 -154.6548 30.1034 -30.0365 154.7217 87.5486 -87.6932 -61.1168 58.7716 178.6267 -179.1194 -59.231 60.6241 59.9805 179.8689 -60.276 -55.8261 -176.6079 64.5258 -173.5857 65.6325 -53.2338 62.432 -58.3499 -177.2162 59.4545 179.7177 -60.1842 179.1192 -60.6175 59.4806 -57.6305 62.6328 -177.2691 56.7574 173.0067 -65.0826 177.5604 -66.1904 55.7203 -63.2292 53.0201 174.9308 -176.1144 3.9408 -0.8131 179.242 176.0684 -3.8434 0.7598 -179.152 0.3694 -179.8008 -179.6862 0.1435 -0.2643 179.8626 179.6466 -0.2265 -179.9566 0.1428 0.2129 -179.6877 179.9047 -0.1947 -0.2216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58019999999993 AuxInfo=1/0/N:10,9,11,12,13,14,6,7,5,8,15,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30ClOOCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s4;s4;s5;s8;s8;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.690712 0.000000 6.691295 2.349075 0.000000 6.020692 1.431429 1.436961 0.000000 6.876380 1.457799 2.832440 2.457971 0.000000 7.565082 2.432453 2.434895 2.889983 1.534498 0.000000 6.874475 2.809979 1.443487 2.442015 2.492481 1.527112 0.000000 4.497724 2.442623 2.444729 1.523454 3.080571 3.699847 3.069528 0.000000 6.741584 2.348936 2.347744 1.520974 3.706631 4.129902 3.687217 2.543656 0.000000 7.982270 2.336517 4.170662 3.688425 1.520275 2.554784 3.864105 4.390396 4.630226 0.000000 3.989005 3.697063 2.823335 2.532217 4.153789 4.394379 3.337224 1.401093 3.363460 5.585542 0.000000 3.988911 2.823688 3.700069 2.531416 3.341381 4.394149 4.142334 1.401235 3.366458 4.343386 2.429541 0.000000 2.695680 4.835287 4.200326 3.819964 5.162537 5.520094 4.528358 2.426360 4.589672 6.533131 1.397358 2.809931 0.000000 2.695702 4.200623 4.837477 3.819372 4.529977 5.519924 5.154572 2.426423 4.591776 5.501215 2.810003 1.397251 2.446328 0.000000 1.728001 5.007767 5.008638 4.292723 5.290948 5.978036 5.286944 2.769731 5.067145 6.471117 2.401431 2.401374 1.396632 1.396711 0.000000 5.977286 2.082878 3.246063 2.746193 1.112658 2.197915 2.790529 2.769644 4.142411 2.194454 3.752749 2.771552 4.522856 3.743099 4.492282 0.000000 7.918522 3.400833 3.399037 3.902829 2.189427 1.103206 2.185232 4.487752 5.211705 2.897954 5.061014 5.063147 6.038894 6.040737 6.449348 2.547141 0.000000 8.534272 2.728224 2.731639 3.287367 2.173264 1.109788 2.165981 4.413967 4.207517 2.723950 5.160187 5.159423 6.390330 6.389698 6.897103 3.108483 1.771670 0.000000 7.673292 3.759016 1.990499 3.303403 3.472022 2.204389 1.105157 4.005243 4.308137 4.709588 4.035372 5.177962 5.214483 6.147413 6.136222 3.852007 2.628765 2.470484 0.000000 6.012059 3.269592 2.081666 2.770431 2.826919 2.200534 1.104027 2.805608 4.156441 4.288761 2.797300 3.795892 3.770985 4.566195 4.529286 2.672562 2.539789 3.103830 1.811552 0.000000 6.641370 2.617790 3.323249 2.171408 4.057448 4.806141 4.556411 2.821917 1.096511 4.765040 3.811545 3.194978 4.838986 4.366332 5.041756 4.400192 5.861573 4.919660 5.290139 4.927617 0.000000 7.813718 2.581435 2.576784 2.162718 3.879137 4.112619 3.856755 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4.613307 1.798264 0.000000 6.693749 3.365644 2.634848 2.171512 4.619551 4.853270 4.079904 2.798596 1.102323 5.762527 3.161980 3.793248 4.328390 4.812081 5.009690 4.908519 5.896320 4.986160 4.614481 4.425588 1.795622 1.798007 0.000000 7.863704 2.646849 4.874875 4.047160 2.178129 3.526952 4.687884 4.504759 4.903513 1.103692 5.816338 4.125442 6.635555 5.204196 6.353250 2.513600 3.875676 3.789383 5.632947 4.918982 4.780343 4.999623 5.931955 0.000000 8.494991 3.388646 4.964369 4.633753 2.176777 2.845014 4.276996 5.144724 5.767117 1.105302 6.234432 5.066021 7.093047 6.083131 7.004878 2.543638 2.707996 3.120843 5.026066 4.523747 5.947330 5.766623 6.710979 1.793296 0.000000 8.996393 2.646053 4.422740 4.031014 2.172405 2.831457 4.197858 4.992501 4.783134 1.104132 6.212797 5.098606 7.292773 6.362330 7.332726 3.097983 3.262630 2.577728 4.907538 4.792844 4.956079 4.517314 5.812200 1.788318 1.794956 0.000000 4.974186 4.108982 2.518178 2.757665 4.526591 4.405220 3.078709 2.171544 3.439471 6.032096 1.095414 3.431028 2.178055 3.924747 3.423084 4.272195 5.059630 5.057934 3.520389 2.675750 4.110770 4.231971 3.023039 6.378269 6.621943 6.488295 0.000000 4.973483 2.515836 4.107252 2.753869 3.077546 4.394976 4.497959 2.171247 3.436955 3.747743 3.430735 1.095377 3.924368 2.177849 3.422896 2.665999 5.056207 5.042604 5.583864 4.296957 3.020880 4.225774 4.113057 3.296028 4.520414 4.443164 4.330345 0.000000 2.924196 5.894360 4.916342 4.753099 6.141034 6.314528 5.163643 3.454895 5.412392 7.549901 2.186189 3.922849 1.093850 3.448996 2.177136 5.479067 6.735515 7.177789 5.668872 4.352062 5.701497 6.397751 4.975415 7.668529 8.012429 8.250206 2.522142 5.018186 0.000000 2.923146 4.914574 5.894227 4.751165 5.163093 6.307866 6.120644 3.455038 5.410873 5.880689 3.923170 2.186072 3.448910 1.093839 2.177167 4.340459 6.733510 7.167404 7.141370 5.503877 4.970437 6.393735 5.706368 5.374108 6.379848 6.755117 5.018552 2.522292 4.346640 0.000000 1.0223610 0.2800379 0.2640278 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7131 LenP2D= 23839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.74D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1075.57153871630 -1075.65920291805 -0.087664201756 -1075.85876330279 -0.199560384738 -1075.86051937683 -0.001756074034 -1075.87535707448 -0.014837697649 -1075.87592806428 -0.000570989802 -1075.87595903906 -0.000030974784 -1075.87596339057 -0.000004351504 -1075.87597783541 -0.000014444848 -1075.87597818476 -0.000000349347 -1075.87597815223 0.000000032529 -1075.87597830583 -0.000000153598 -1075.87597830900 -0.000000003171 -1075.87597830917 -0.000000000170 -1075.87597830924 -0.000000000074 -1075.87597830924 0.000000000002 -1075.87597831 16 1.072294812433e+03 -4.782819917414e+03 1.507740354037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.78116066e-01 -2.67618122e-01 -5.33512632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043163895 -0.010618784 -0.010359075 0.007092582 -0.011273874 0.021873249 0.001833976 0.026415300 0.007923065 -0.001800865 0.004702740 0.005828782 0.003659887 -0.004835670 -0.003011298 0.006415416 -0.001111852 -0.004555693 0.003378126 0.006711103 -0.009684185 0.008323804 0.001956903 0.001478646 0.000368935 0.003653991 0.008339394 0.000812639 -0.006190331 0.000438441 0.001709339 0.008223782 -0.002314135 0.003739195 -0.006345872 0.004551275 -0.000880329 0.005661629 -0.002470908 0.000628563 -0.005495248 0.003108754 0.019218710 0.004770818 0.004611611 0.002842424 -0.001307355 -0.004692057 -0.002379491 -0.001593450 -0.002658978 -0.002799637 -0.000795254 0.001572358 -0.000831754 -0.004753122 -0.005724561 -0.000934816 -0.003421151 -0.006064334 -0.003155239 -0.003174963 0.001679579 0.002299092 -0.001037697 -0.002889501 -0.003819174 0.002537554 -0.001252906 -0.003563335 -0.002922850 0.001494664 0.001777089 -0.003507670 -0.006277107 0.001884085 0.004503055 -0.000091432 0.000990451 0.000997974 -0.000222299 0.001082102 -0.000550285 0.000553363 -0.002630402 0.001503058 -0.001610777 -0.002097478 -0.002702480 0.000426065 0.043163895 0.007465246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.88727905893 -1075.88729717029 -0.000018111361 -1075.88729691185 0.000000258443 -1075.88729733572 -0.000000423865 -1075.88729736320 -0.000000027482 -1075.88729736651 -0.000000003309 -1075.88729736670 -0.000000000190 -1075.88729736674 -0.000000000039 -1075.88729736673 0.000000000007 -1075.88729737 9 1.071507369466e+03 -4.748017867798e+03 1.490833197919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703727 -18.768513 -18.766403 -10.008861 -9.971139 -9.955606 -9.947977 -9.924611 -9.924576 -9.924112 -9.919658 -9.919580 -9.903564 -9.890207 -9.884863 -9.182746 -7.008456 -6.994825 -6.994459 -0.968874 -0.906098 -0.812429 -0.767648 -0.740130 -0.693170 -0.686815 -0.662355 -0.652838 -0.584169 -0.567080 -0.562747 -0.539506 -0.508432 -0.468585 -0.456707 -0.429038 -0.427898 -0.419528 -0.405236 -0.402041 -0.398850 -0.389265 -0.369481 -0.361462 -0.348134 -0.346001 -0.341007 -0.336094 -0.324769 -0.322021 -0.319208 -0.310063 -0.288195 -0.282343 -0.269791 -0.264896 -0.242584 -0.222252 -0.222105 -0.215620 -0.054265 -0.054130 -0.015951 0.054468 0.061238 0.079322 0.082977 0.091777 0.099666 0.117505 0.121563 0.125241 0.134999 0.137073 0.139741 0.151139 0.153703 0.161308 0.163937 0.166366 0.171682 0.181823 0.186665 0.195284 0.196487 0.200547 0.214583 0.215288 0.219760 0.237294 0.252290 0.261753 0.263816 0.273267 0.281378 0.292307 0.295391 0.303430 0.314782 0.328501 0.332598 0.347111 0.349358 0.351096 0.360427 0.376479 0.383545 0.393438 0.396819 0.400259 0.411280 0.417341 0.421119 0.433919 0.446996 0.456159 0.459587 0.468215 0.484513 0.502809 0.512983 0.554574 0.566333 0.579755 0.597995 0.610676 0.617658 0.631600 0.690273 0.696708 0.703691 0.722809 0.745995 0.784601 0.816347 0.833486 0.865744 0.883811 0.899787 0.911389 0.922532 0.937367 0.959424 0.966585 0.983253 1.012644 1.022707 1.044066 1.050215 1.069164 1.086650 1.103232 1.107055 1.122351 1.128538 1.138313 1.154957 1.167144 1.193432 1.220046 1.237019 1.272354 1.284362 1.320454 1.387092 1.437365 1.479078 1.768462 1.820016 5.874332 5.905307 5.909797 8.800898 22.281901 22.463139 22.505434 22.554108 22.564284 22.599784 22.626296 22.641391 22.663609 22.664991 22.695739 22.772030 41.569783 41.583111 217.702011 137.016901 29.116784 29.116611 15.961323 15.956649 15.960016 15.958696 15.954275 15.955170 15.954061 15.953995 15.954879 15.956251 15.955894 15.954322 21.398077 20.479135 20.497465 20.497534 2.293169 2.665440 1.872046 2.175239 1.618438 1.618573 1.920819 1.556866 1.668242 1.549459 1.534325 1.651336 1.570998 1.263420 1.295062 1.571014 1.403337 1.451584 1.463365 1.269049 1.269050 1.361102 1.187863 1.187095 1.097816 1.512164 1.378924 1.292427 1.235325 1.406581 1.420880 1.419163 1.263754 1.824546 1.967439 2.373785 2.134319 1.146587 1.714262 2.157759 2.393025 1.471675 1.493285 2.658121 2.194425 1.970440 1.670023 1.152296 1.264822 1.246925 1.251975 1.246918 1.245400 1.555596 1.495682 1.318437 1.572321 1.515721 1.317110 1.313754 1.603903 1.297463 1.254216 1.258022 1.265452 1.207285 1.231794 1.058470 1.560159 1.638665 1.553899 1.317117 1.280824 1.869027 1.418125 1.111565 1.420608 1.453041 1.374589 1.812025 1.905995 1.587917 1.884907 1.886352 1.765288 1.708637 1.810664 1.940829 1.982384 2.035726 1.924424 2.167636 2.134107 1.930341 2.344691 2.230275 1.808575 2.071908 2.005663 1.729742 2.002249 2.536287 2.032013 2.102027 2.122837 2.325072 2.068691 3.155989 2.777450 3.142064 2.184229 2.375358 2.509919 2.609483 2.937561 2.654557 2.608985 2.826880 2.792795 2.922026 2.943291 2.966703 2.927598 2.961048 2.963145 3.099961 2.967263 2.840838 3.086813 2.945380 2.591817 3.029021 2.679377 2.746907 2.967748 2.754975 2.678919 2.736294 2.730670 2.733961 3.044397 3.069887 2.833635 2.925552 3.077674 2.843631 2.864203 2.979743 5.379617 5.353789 16.519379 16.515497 16.580045 34.857709 57.407259 57.411057 57.410416 57.404248 57.408133 57.406921 57.381766 57.382075 57.394898 57.390931 57.397671 57.384400 105.841461 105.844848 561.913140 1.071507369466D+03 PT1208.100S 2018-01-30T09:55:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013525 -0.263660 -0.239735 0.179541 0.022868 -0.407857 -0.355726 0.365981 -0.731381 -0.737795 -0.372929 -0.368104 -0.215067 -0.217300 -0.156024 0.214285 0.207337 0.219217 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0.58712 0.05890 0.28427 0.17289 -0.11574 1.00390 2.09012 -1.12025 -1.61694 -0.88572 -1.05517 0.66554 -1.80526 0.57347 2.40928 -0.05376 -0.28012 -0.00237 -0.09660 -0.04182 -0.24193 -0.07114 0.01318 -0.07053 -0.00514 -0.14207 -0.05127 0.02319 -0.02120 -0.00067 -0.02342 0.02415 0.08804 0.01650 0.01448 -0.04949 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97455 1.01047 1.08738 0.92779 1.78395 1.80199 1.80162 0.22882 0.22746 0.22785 0.68350 0.91271 0.90399 0.60786 0.95051 0.96097 1.13243 0.85927 0.94415 0.94022 1.22346 1.09530 1.08312 0.40172 0.27818 0.31685 1.13242 0.85929 0.94568 0.92526 1.28702 1.12453 0.99279 0.44551 0.35338 0.18409 1.17462 0.81375 0.75530 0.50387 0.82598 0.74288 0.86638 0.06389 0.05108 0.03393 1.17447 0.81406 0.74444 0.53532 0.92454 0.86035 0.74964 0.10352 0.02672 0.03983 1.17426 0.81422 0.72594 0.60729 0.89541 0.87373 0.90740 0.14165 0.07616 0.18247 1.17441 0.81414 0.74277 0.62843 0.93106 0.90648 0.74701 0.15157 0.16076 0.08922 1.17439 0.81393 0.75358 0.41996 0.88617 0.89657 0.80729 -0.08831 -0.14717 0.12144 1.17421 0.81418 0.72882 0.69209 0.94581 0.91770 0.86157 0.23412 0.20690 0.14411 1.17423 0.81428 0.72626 0.69967 0.90556 0.89166 0.92158 0.20070 0.17808 0.20750 1.17438 0.81402 0.75183 0.56045 0.89908 0.92021 0.79419 0.03233 0.21617 0.20689 1.17438 0.81402 0.75191 0.55836 0.90791 0.90500 0.80069 0.06460 0.15382 0.23345 1.17438 0.81408 0.75233 0.52891 0.91434 0.89031 0.81289 0.07198 0.03432 0.21954 1.17438 0.81408 0.75221 0.52911 0.90208 0.91293 0.80275 0.01307 0.14697 0.16756 1.17452 0.81398 0.75185 0.65071 0.75527 0.92546 0.84717 -0.01894 0.02502 0.18485 0.51622 0.27694 0.50962 0.28934 0.50971 0.26712 0.51659 0.25426 0.51351 0.28361 0.50842 0.26418 0.50711 0.24505 0.50838 0.26374 0.50904 0.26233 0.50829 0.28663 0.50814 0.26335 0.51136 0.21661 0.51153 0.21866 0.51161 0.23269 0.51166 0.23271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.059286 -0.274699 -0.249975 0.168342 0.027117 -0.398534 -0.345841 0.362141 -0.719518 -0.719531 -0.369563 -0.364138 -0.213074 -0.215133 -0.109898 0.206833 0.201037 0.223176 0.229158 0.202872 0.227409 0.247840 0.227873 0.228634 0.205079 0.228512 0.272021 0.269811 0.255701 0.255637 0.00000 7.01304305e-01 -2.74667108e-01 -5.58612389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7825 -0.6981 -1.4199 2.3834 -104.2094 -93.1620 -93.7911 -4.7028 -5.7335 -2.2513 -7.1552 3.8922 3.2630 -4.7028 -5.7335 -2.2513 131.6640 9.9566 11.2359 14.7297 10.4877 -5.9827 32.8313 12.9662 4.5845 9.6864 -4233.4076 -919.3775 -647.7241 -101.5681 -103.0835 -70.2945 -35.9355 -84.3694 -16.8744 -812.4339 -784.1602 -247.5314 -27.1517 -31.7375 -12.2636 0 -1075.8872974 5.051E-9 4.336E-5 -5.3197239,2.8937262,2.4259977,-3.4963918,-4.2626832,-1.6738189 C01 [X(C12H15Cl1O2)] 0.7013043 -0.2746671 -0.5586124 @ 0.000080370 0.000028339 0.000027581 -0.000068320 0.000005692 -0.000032520 -0.000057425 -0.000085098 0.000054152 0.000164640 0.000082322 0.000003176 -0.000006523 0.000004419 0.000060357 -0.000119340 0.000019521 -0.000011441 0.000034517 0.000034554 -0.000005435 -0.000011752 -0.000020569 -0.000023102 -0.000016732 -0.000033783 -0.000027778 0.000010389 0.000033920 -0.000115936 -0.000063725 0.000022676 -0.000043873 -0.000034950 -0.000025707 0.000020878 0.000071690 0.000011549 0.000031385 0.000077811 0.000030140 0.000021918 -0.000174019 -0.000031199 -0.000028965 0.000007744 -0.000018480 -0.000023084 0.000025663 -0.000009685 0.000002098 0.000039312 0.000002916 0.000000870 0.000013916 -0.000031070 -0.000025650 0.000009461 0.000004355 -0.000011000 0.000010404 -0.000000101 0.000017275 0.000031481 0.000000121 0.000007968 0.000008799 0.000009954 0.000003967 -0.000025809 0.000003194 0.000038863 -0.000018485 -0.000032255 0.000008479 0.000033204 -0.000015157 0.000002185 -0.000001719 0.000007849 0.000033881 0.000010103 -0.000005208 0.000000061 -0.000017076 0.000021766 0.000000882 -0.000013631 -0.000014976 0.000012809 211.58019999999993 AuxInfo=1/0/N:10,9,11,12,13,14,6,7,5,8,15,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30ClOOCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s4;s4;s5;s8;s8;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000246131 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:10,9,11,12,13,14,6,7,5,8,15,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30ClOOCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s4;s4;s5;s8;s8;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32294.inp" -scrdir="/scratch/" chk=000246131-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 000246131 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000070 0.018939 0.005929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.344762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.7900125624 188 432 188 60 60 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58019999999993 AuxInfo=1/0/N:10,9,11,12,13,14,6,7,5,8,15,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30ClOOCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s4;s4;s5;s8;s8;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.876171 0.000000 6.877442 2.434288 0.000000 6.181538 1.472619 1.474233 0.000000 7.036261 1.492660 2.901570 2.488137 0.000000 7.725465 2.469933 2.479437 2.908693 1.541474 0.000000 7.027955 2.870643 1.480752 2.464499 2.513910 1.538215 0.000000 4.641392 2.487267 2.487070 1.542224 3.091228 3.702133 3.071001 0.000000 6.844629 2.391433 2.390884 1.530520 3.764928 4.190328 3.744126 2.547554 0.000000 8.107059 2.406555 4.283225 3.768908 1.527989 2.575582 3.903473 4.422525 4.770728 0.000000 4.109072 3.768286 2.873799 2.568787 4.188994 4.422523 3.359554 1.416153 3.374274 5.631182 0.000000 4.108350 2.872581 3.767682 2.566920 3.366749 4.416588 4.165034 1.416265 3.373567 4.372043 2.441158 0.000000 2.796228 4.921806 4.270693 3.872804 5.217220 5.570985 4.572680 2.460691 4.600999 6.580122 1.412879 2.829036 0.000000 2.795726 4.269231 4.921833 3.871391 4.578034 5.566602 5.198430 2.460755 4.599944 5.531891 2.829371 1.412539 2.461392 0.000000 1.826639 5.096268 5.097079 4.355114 5.353504 6.038773 5.342098 2.814760 5.080578 6.514200 2.426159 2.425846 1.407892 1.408029 0.000000 6.125555 2.125617 3.283905 2.758813 1.112494 2.175813 2.763670 2.756835 4.173115 2.181443 3.752332 2.792043 4.549452 3.790176 4.541279 0.000000 8.040642 3.433984 3.436766 3.913500 2.183328 1.107591 2.180018 4.465267 5.266488 2.880421 5.059477 5.057193 6.056918 6.055545 6.476235 2.500074 0.000000 8.691469 2.745101 2.759503 3.298350 2.173476 1.105643 2.178296 4.416123 4.276571 2.773820 5.189064 5.180593 6.439534 6.432874 6.954411 3.088601 1.795213 0.000000 7.803228 3.845913 2.055811 3.364024 3.491425 2.205871 1.101811 4.023216 4.432379 4.753097 4.063985 5.206274 5.249988 6.184087 6.178283 3.805020 2.590378 2.506724 0.000000 6.144419 3.302293 2.133470 2.778748 2.804509 2.188688 1.110854 2.780135 4.189466 4.258821 2.810156 3.777210 3.806924 4.573876 4.562060 2.592034 2.499350 3.101140 1.801907 0.000000 6.687566 2.640186 3.365635 2.171353 4.098430 4.853382 4.596771 2.796087 1.102223 4.897020 3.789094 3.159292 4.807271 4.323383 5.004268 4.414122 5.898712 4.985012 5.396122 4.928012 0.000000 7.923258 2.603143 2.605730 2.156584 3.939964 4.182892 3.922531 3.491685 1.101772 4.756959 4.321975 4.319217 5.619272 5.616629 6.141362 4.598712 5.290455 3.979342 4.460934 4.613306 1.798264 0.000000 6.693749 3.365644 2.634848 2.171513 4.619551 4.853270 4.079904 2.798597 1.102323 5.762527 3.161981 3.793248 4.328390 4.812081 5.009689 4.908519 5.896320 4.986160 4.614482 4.425588 1.795622 1.798007 0.000000 7.863704 2.646849 4.874876 4.047160 2.178129 3.526953 4.687885 4.504759 4.903513 1.103693 5.816339 4.125442 6.635555 5.204197 6.353250 2.513600 3.875677 3.789384 5.632947 4.918982 4.780343 4.999623 5.931955 0.000000 8.494990 3.388646 4.964369 4.633753 2.176777 2.845013 4.276996 5.144723 5.767116 1.105302 6.234432 5.066021 7.093047 6.083131 7.004877 2.543637 2.707996 3.120843 5.026066 4.523747 5.947330 5.766623 6.710979 1.793296 0.000000 8.996393 2.646053 4.422740 4.031014 2.172405 2.831457 4.197858 4.992501 4.783134 1.104132 6.212797 5.098606 7.292773 6.362330 7.332725 3.097983 3.262630 2.577728 4.907537 4.792844 4.956080 4.517313 5.812200 1.788318 1.794956 0.000000 4.974186 4.108981 2.518178 2.757665 4.526590 4.405221 3.078708 2.171544 3.439471 6.032095 1.095413 3.431028 2.178054 3.924747 3.423084 4.272195 5.059630 5.057934 3.520389 2.675749 4.110770 4.231971 3.023039 6.378269 6.621943 6.488294 0.000000 4.973483 2.515835 4.107252 2.753868 3.077546 4.394977 4.497959 2.171247 3.436955 3.747742 3.430735 1.095377 3.924368 2.177850 3.422895 2.666000 5.056206 5.042604 5.583864 4.296957 3.020880 4.225773 4.113056 3.296028 4.520413 4.443164 4.330344 0.000000 2.924196 5.894359 4.916342 4.753099 6.141033 6.314528 5.163642 3.454895 5.412392 7.549900 2.186189 3.922849 1.093850 3.448996 2.177136 5.479067 6.735514 7.177788 5.668872 4.352062 5.701497 6.397751 4.975415 7.668530 8.012428 8.250205 2.522142 5.018186 0.000000 2.923146 4.914573 5.894227 4.751165 5.163093 6.307866 6.120644 3.455038 5.410873 5.880689 3.923170 2.186072 3.448911 1.093839 2.177167 4.340459 6.733510 7.167404 7.141370 5.503877 4.970436 6.393735 5.706368 5.374109 6.379848 6.755117 5.018552 2.522292 4.346640 0.000000 C12H15ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58019999999993 AuxInfo=1/0/N:10,9,11,12,13,14,6,7,5,8,15,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30ClOOCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s4;s4;s5;s8;s8;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0223611 0.2800379 0.2640278 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= 7750 NPrTT= 38585 LenC2= 7131 LenP2D= 23839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.74D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1075.60246747589 -1075.68025812026 -0.077790644371 -1075.87101496870 -0.190756848447 -1075.87408530591 -0.003070337205 -1075.88668215071 -0.012596844805 -1075.88737140966 -0.000689258945 -1075.88741551434 -0.000044104682 -1075.88742225275 -0.000006738409 -1075.88737872214 0.000043530609 -1075.88737924327 -0.000000521132 -1075.88737913283 0.000000110444 -1075.88737936628 -0.000000233448 -1075.88737937040 -0.000000004118 -1075.88737937101 -0.000000000611 -1075.88737937103 -0.000000000021 -1075.88737937104 -0.000000000009 -1075.88737937 16 1.071507102184e+03 -4.748017501628e+03 1.490833007510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 2.65D+02 7.44D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 5.05D+01 1.12D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 5.17D-01 1.35D-01. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 4.92D-04 3.39D-03. 55 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 7.41D-08 2.87D-05. 4 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 7.16D-12 3.34D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 2.52D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.635 4.896 128.643 -7.097 10.831 109.016 299.937 19.673 238.118 -26.248 37.825 185.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1763.500S 2018-01-30T10:02:53.000+01:00 -100.70372 -18.76853 -18.76641 -10.00887 -9.97114 -9.95561 -9.94799 -9.92461 -9.92457 -9.92411 -9.91966 -9.91958 -9.90357 -9.89021 -9.88486 -9.18274 -7.00845 -6.99482 -6.99446 -0.96888 -0.90610 -0.81243 -0.76765 -0.74013 -0.69317 -0.68682 -0.66236 -0.65284 -0.58417 -0.56708 -0.56275 -0.53951 -0.50844 -0.46859 -0.45671 -0.42905 -0.42790 -0.41953 -0.40524 -0.40204 -0.39886 -0.38926 -0.36948 -0.36146 -0.34813 -0.34600 -0.34101 -0.33610 -0.32477 -0.32202 -0.31921 -0.31007 -0.28820 -0.28235 -0.26979 -0.26490 -0.24258 -0.22225 -0.22211 -0.21562 -0.05426 -0.05413 -0.01595 0.05447 0.06122 0.07932 0.08297 0.09178 0.09966 0.11750 0.12156 0.12524 0.13500 0.13707 0.13973 0.15114 0.15371 0.16130 0.16394 0.16636 0.17168 0.18182 0.18666 0.19528 0.19649 0.20055 0.21459 0.21528 0.21975 0.23729 0.25229 0.26176 0.26380 0.27326 0.28137 0.29231 0.29540 0.30343 0.31478 0.32849 0.33259 0.34711 0.34934 0.35109 0.36041 0.37647 0.38354 0.39341 0.39682 0.40025 0.41127 0.41733 0.42111 0.43392 0.44699 0.45612 0.45957 0.46821 0.48451 0.50277 0.51295 0.55458 0.56632 0.57973 0.59799 0.61066 0.61765 0.63158 0.69027 0.69668 0.70368 0.72279 0.74598 0.78460 0.81635 0.83347 0.86574 0.88381 0.89979 0.91139 0.92252 0.93736 0.95941 0.96659 0.98325 1.01263 1.02271 1.04405 1.05019 1.06917 1.08666 1.10323 1.10706 1.12235 1.12853 1.13831 1.15496 1.16715 1.19344 1.22006 1.23705 1.27236 1.28436 1.32045 1.38709 1.43736 1.47907 1.76847 1.82003 5.87432 5.90532 5.90981 8.80092 22.28190 22.46313 22.50543 22.55410 22.56428 22.59978 22.62629 22.64139 22.66361 22.66499 22.69574 22.77203 41.56977 41.58310 217.70202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.059254 -0.274578 -0.249937 0.168338 0.026734 -0.398473 -0.345833 0.362061 -0.719578 -0.719408 -0.369469 -0.364133 -0.213029 -0.215117 -0.109985 0.206932 0.201068 0.223185 0.229160 0.202871 0.227415 0.247852 0.227881 0.228625 0.205064 0.228494 0.271986 0.269798 0.255683 0.255648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O C C C C C C C C C C C C -0.059254 -0.274578 -0.249937 0.168338 0.233666 0.025780 0.086198 0.362061 -0.016430 -0.057225 -0.097483 -0.094336 0.042653 0.040531 -0.109985 0.00000 -6.62668646e-01 3.45907477e-01 -5.66174233e-01 1.84635243e+02 4.89598534e+00 1.28642649e+02 -7.09655366e+00 1.08314471e+01 1.09015677e+02 -12.8938 0.0012 0.0014 0.0020 4.4617 10.7471 51.9389 59.0367 88.3922 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 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 51.8945 59.0044 88.3175 134.9383 165.6111 195.3407 199.3623 206.0486 238.6499 249.7637 277.2596 305.1160 335.1473 339.3983 404.6537 413.9642 430.4239 464.5095 471.4898 514.0158 530.9921 583.1826 623.0725 642.0511 719.1087 727.2815 783.0196 803.5511 838.0673 842.2762 846.8770 881.0191 904.7247 960.5031 969.6632 977.1535 986.6707 1001.1406 1033.0309 1067.6907 1071.3893 1078.4145 1088.3164 1114.1012 1127.0107 1161.3274 1171.1253 1176.2369 1210.4413 1232.6827 1248.2402 1285.0712 1308.2635 1328.8911 1358.9848 1367.1358 1369.4924 1384.4417 1386.9652 1388.6222 1436.4770 1454.1076 1458.7930 1459.1699 1468.5473 1470.7478 1477.8564 1585.2032 1595.4560 2948.0100 2961.9105 2989.8140 2994.8362 3009.7161 3062.7234 3084.1356 3089.5702 3096.8093 3116.5738 3121.3317 3144.7638 3145.9283 3168.4787 3171.9020 4.8112 4.0461 3.5920 4.2948 4.2236 1.2625 1.0640 2.2325 2.9848 2.9065 5.0697 3.6890 3.4870 3.9017 3.8905 2.9935 3.9383 3.9166 4.2755 4.1235 2.7145 3.4927 6.9275 3.7123 5.7735 3.8528 2.6445 2.9747 1.5110 1.2821 2.0786 3.3119 3.2903 1.5264 1.3153 1.4993 1.3427 4.1848 3.3264 3.2969 2.0650 2.0056 1.6709 1.5606 2.7462 1.9202 2.1494 1.3237 1.3541 1.9546 1.9655 1.2459 1.2759 1.2441 1.4275 1.7958 3.0255 1.2351 3.4523 1.2915 1.0951 1.1017 1.0488 1.0481 1.0881 2.1830 1.0505 7.9996 6.3356 1.0834 1.0676 1.0380 1.0581 1.0346 1.1008 1.0982 1.0992 1.1002 1.1005 1.1010 1.0887 1.0886 1.0957 1.0968 0.0076 0.0083 0.0165 0.0461 0.0683 0.0284 0.0249 0.0558 0.1002 0.1068 0.2296 0.2023 0.2308 0.2648 0.3753 0.3022 0.4299 0.4979 0.5600 0.6419 0.4509 0.6999 1.5845 0.9016 1.7591 1.2007 0.9553 1.1317 0.6253 0.5359 0.8783 1.5146 1.5868 0.8297 0.7286 0.8434 0.7702 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