Gaussian 09 GINC-KIMIK2028 CBGUSER 000216181 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 291.48749999999984 0 1 AuxInfo=1/0/N:13,10,9,11,12,6,8,14,15,7,16,1,2,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:32BrClONNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s7;s4;s4;s8;s8;s9;s1s11;s2s12;s5s14s15;s6;s6;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21240.inp" -scrdir="/scratch/" chk=000216181.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 000216181 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 79 35 16 14 14 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 1 78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 3 3 0 2 2 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 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 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 R32 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 14 15 7 30 6 9 10 16 31 32 7 17 18 8 19 11 12 13 20 21 22 23 24 14 25 15 26 27 28 29 16 16 1.8982 1.7221 1.4475 0.9733 1.4961 1.5017 1.4916 1.3938 1.011 1.0111 1.5504 1.11 1.1099 1.5086 1.1141 1.4034 1.4021 1.5289 1.1148 1.1112 1.1011 1.0999 1.1029 1.3889 1.0968 1.3919 1.0955 1.0951 1.0984 1.0957 1.416 1.4162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 9 16 16 31 4 4 4 7 7 17 3 3 3 6 6 8 7 7 11 4 4 4 13 13 20 4 4 4 22 22 23 8 8 14 8 8 15 9 9 9 27 27 28 1 1 11 2 2 12 5 5 14 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 30 9 10 10 31 32 32 7 17 18 17 18 18 6 8 19 8 19 19 11 12 12 13 20 21 20 21 21 22 23 24 23 24 24 14 25 25 15 26 26 27 28 29 28 29 29 11 16 16 12 16 16 14 15 15 110.4125 111.3421 111.2049 111.6312 117.9262 119.2427 113.2895 106.8599 112.8344 113.5862 108.7456 109.8912 104.8656 106.9641 106.0854 108.7906 112.4831 111.152 111.0866 120.7776 119.2072 120.0141 110.1477 107.9854 112.7821 109.0442 110.0585 106.684 109.2467 114.8451 108.8148 108.6451 106.9123 108.086 119.4641 119.3744 121.1599 119.8706 120.0074 120.1204 112.1581 111.1528 110.8061 107.1459 107.7725 107.5952 121.4487 116.4208 122.1243 118.9036 119.4985 121.5979 119.8666 123.0708 116.9282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 31 31 32 32 4 4 4 17 17 17 18 18 18 3 3 6 6 19 19 7 7 12 12 7 7 11 11 4 4 4 20 20 20 21 21 21 8 8 25 25 8 8 26 26 1 1 11 11 2 2 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 8 19 7 17 18 7 17 18 13 20 21 13 20 21 22 23 24 22 23 24 14 15 14 15 3 8 19 3 8 19 3 8 19 11 12 11 12 11 12 14 25 14 25 15 26 15 26 27 28 29 27 28 29 27 28 29 1 16 1 16 2 16 2 16 5 15 5 15 5 14 5 14 -86.2251 153.5059 33.9263 112.3679 -128.1624 -8.9805 -122.455 -2.9852 116.1966 -162.5675 -43.5859 74.0421 72.4937 -168.5248 -50.8968 58.6953 -63.6373 175.0856 -176.2895 61.378 -59.8991 -168.6103 15.736 -24.5532 159.7931 157.0096 -86.9024 38.3818 34.9323 151.0203 -83.6955 -79.3294 36.7587 162.0429 18.2466 -162.1353 -98.3677 81.2504 136.3125 -44.0694 179.5171 -0.9471 -0.0979 179.4379 -179.4971 0.039 0.1239 179.6601 -72.5855 47.3407 166.9292 169.0817 -70.9922 48.5964 52.3787 172.3048 -68.1066 -179.1844 -0.1249 1.2883 -179.6522 -179.8932 0.0716 0.5712 -179.464 3.4967 179.412 -175.6074 0.3079 -4.5425 179.6847 175.4928 -0.2799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 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 32 32 32 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= 8646 NPrTT= 42273 LenC2= 7948 LenP2D= 25808. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.12D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00242 0.00318 0.00431 0.00486 0.00518 0.00679 0.01163 0.01520 0.01756 0.01814 0.01865 0.01939 0.02031 0.02073 0.02098 0.02128 0.02138 0.02168 0.04166 0.04489 0.05400 0.05449 0.05457 0.05655 0.05685 0.05835 0.06909 0.07270 0.08163 0.09219 0.09472 0.12566 0.13144 0.14537 0.15845 0.15970 0.15979 0.15997 0.16003 0.16022 0.16031 0.16098 0.16183 0.16909 0.17904 0.19061 0.19260 0.19686 0.20632 0.21018 0.23416 0.23744 0.24342 0.24750 0.25001 0.25107 0.25884 0.28113 0.28488 0.29090 0.29802 0.31988 0.32188 0.32368 0.32550 0.32754 0.32873 0.33378 0.33474 0.33530 0.33748 0.33847 0.34038 0.34103 0.34171 0.34327 0.34622 0.35332 0.40046 0.41835 0.42905 0.44559 0.45753 0.45832 0.46025 0.47096 0.47628 0.48438 0.52980 RFO step: Lambda=-2.28489889D-08. 1 2 3 0.00165305 0.00000108 0.00000000 0.00000081 0.00000046 0.00000046 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 R32 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 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 3.73080 3.47544 2.78200 1.87079 2.79456 2.81000 2.79137 2.61399 1.92133 1.92124 2.95079 2.12037 2.08690 2.87863 2.10231 2.67422 2.67917 2.90988 2.08960 2.11797 2.08721 2.11557 2.08358 2.65175 2.06267 2.64325 2.06611 2.08727 2.08726 2.08856 2.69702 2.69658 1.90151 1.98597 1.96081 1.98691 2.08919 2.09621 2.09776 1.95991 1.94517 1.91468 1.88750 1.88632 1.86697 1.91365 1.87006 1.91381 1.96943 1.88977 1.90683 2.11239 2.09544 2.07528 1.97503 1.86800 1.94554 1.89552 1.90778 1.86789 1.91724 1.96899 1.92946 1.88285 1.87322 1.88898 2.09314 2.07634 2.11368 2.08607 2.08732 2.10928 1.96201 1.92495 1.91754 1.89281 1.87400 1.89050 2.07062 2.06018 2.15237 2.07449 2.04640 2.16229 2.15329 2.13269 1.99720 -0.93405 -3.07701 1.13859 2.50956 -1.65276 0.41161 -1.48362 0.63725 2.70162 -2.89321 -0.80579 1.23117 1.11284 -3.08293 -1.04597 0.87499 -1.22631 2.93904 -3.11865 1.06323 -1.05460 -3.13824 0.00034 -0.00478 3.13380 2.88910 -1.31119 0.80166 0.73558 2.81848 -1.35185 -1.27978 0.80312 2.91597 0.12360 -3.03171 -1.98434 1.14353 2.19572 -0.95960 3.12368 -0.02555 -0.00434 3.12962 -3.12053 -0.01324 0.00762 3.11492 -1.17326 0.94146 3.02422 3.03837 -1.13009 0.95266 1.00614 3.12086 -1.07957 3.13755 0.00171 0.00377 -3.13208 3.13740 -0.00864 0.03055 -3.11549 0.00075 -3.13805 3.13663 -0.00217 0.00408 -3.14028 -3.13313 0.00570 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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-0.00003 0.00003 -0.00001 0.00004 0.00003 -0.00006 -0.00002 -0.00003 0.00005 -0.00044 -0.00057 -0.00056 0.00025 0.00019 0.00022 0.00017 0.00011 0.00014 0.00054 0.00054 0.00051 0.00054 0.00053 0.00051 -0.00019 -0.00018 -0.00013 -0.00020 -0.00019 -0.00014 -0.00034 -0.00039 0.00038 0.00032 0.00027 0.00029 0.00038 0.00026 0.00028 0.00037 0.00027 0.00029 0.00037 -0.00112 -0.00090 -0.00108 -0.00087 -0.00115 -0.00094 0.00021 0.00030 -0.00001 0.00008 -0.00021 -0.00019 0.00000 0.00002 0.00005 0.00007 0.00005 0.00004 0.00006 0.00005 0.00007 0.00008 0.00007 0.00006 0.00004 -0.00003 -0.00005 -0.00007 -0.00002 -0.00009 -0.00005 -0.00012 -0.00007 -0.00011 -0.00006 0.00014 0.00009 0.00010 0.00005 0.00010 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00004 -0.00004 -0.00001 0.00001 -0.00001 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0.00019 0.00008 0.00010 -0.00014 -0.00016 -0.00009 -0.00011 0.00009 -0.00008 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00004 0.00003 0.00000 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00006 -0.00008 0.00002 0.00007 -0.00012 -0.00003 -0.00010 0.00012 0.00018 -0.00011 0.00000 -0.00014 0.00005 0.00001 -0.00014 -0.00009 -0.00011 0.00029 -0.00002 0.00005 -0.00006 0.00010 -0.00003 0.00009 0.00004 -0.00002 -0.00010 0.00001 -0.00004 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00004 -0.00010 0.00007 0.00005 0.00003 -0.00007 0.00000 -0.00001 0.00000 -0.00007 -0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00087 -0.00109 -0.00104 0.00049 0.00036 0.00031 0.00040 0.00027 0.00021 0.00073 0.00069 0.00066 0.00073 0.00069 0.00066 -0.00039 -0.00038 -0.00035 -0.00041 -0.00041 -0.00037 0.00006 -0.00002 0.00008 0.00000 -0.00019 -0.00020 0.00003 -0.00007 -0.00009 0.00015 -0.00004 -0.00005 0.00018 -0.00220 -0.00173 -0.00214 -0.00168 -0.00235 -0.00188 0.00035 0.00053 -0.00011 0.00006 -0.00036 -0.00027 0.00010 0.00019 0.00021 0.00026 0.00024 0.00016 0.00022 0.00019 0.00025 0.00031 0.00029 -0.00003 0.00004 -0.00021 -0.00014 0.00000 -0.00001 -0.00009 -0.00009 0.00004 0.00011 -0.00002 0.00005 0.00000 -0.00007 0.00001 -0.00006 3.73089 3.47536 2.78201 1.87081 2.79453 2.80998 2.79139 2.61400 1.92131 1.92124 2.95080 2.12035 2.08690 2.87867 2.10235 2.67425 2.67918 2.90992 2.08960 2.11799 2.08720 2.11559 2.08358 2.65176 2.06265 2.64322 2.06611 2.08725 2.08727 2.08856 2.69692 2.69664 1.90142 1.98599 1.96088 1.98678 2.08917 2.09611 2.09788 1.96008 1.94506 1.91468 1.88736 1.88637 1.86697 1.91351 1.86997 1.91370 1.96972 1.88976 1.90687 2.11233 2.09553 2.07525 1.97512 1.86804 1.94551 1.89542 1.90780 1.86786 1.91730 1.96893 1.92946 1.88284 1.87321 1.88898 2.09310 2.07636 2.11370 2.08610 2.08722 2.10935 1.96205 1.92498 1.91747 1.89281 1.87398 1.89050 2.07055 2.06016 2.15245 2.07449 2.04640 2.16228 2.15329 2.13274 1.99715 -0.93493 -3.07810 1.13755 2.51005 -1.65240 0.41192 -1.48322 0.63751 2.70183 -2.89248 -0.80510 1.23183 1.11357 -3.08224 -1.04531 0.87461 -1.22669 2.93869 -3.11906 1.06282 -1.05498 -3.13818 0.00032 -0.00470 3.13380 2.88891 -1.31139 0.80170 0.73551 2.81839 -1.35170 -1.27982 0.80306 2.91615 0.12141 -3.03344 -1.98649 1.14185 2.19337 -0.96148 3.12403 -0.02502 -0.00445 3.12968 -3.12090 -0.01351 0.00772 3.11510 -1.17305 0.94173 3.02446 3.03853 -1.12987 0.95286 1.00639 3.12117 -1.07929 3.13753 0.00175 0.00356 -3.13222 3.13740 -0.00865 0.03047 -3.11559 0.00079 -3.13793 3.13660 -0.00212 0.00408 -3.14035 -3.13312 0.00564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.007683 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.839686e-08 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 R32 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 14 15 7 30 6 9 10 16 31 32 7 17 18 8 19 11 12 13 20 21 22 23 24 14 25 15 26 27 28 29 16 16 1.9743 1.8391 1.4722 0.99 1.4788 1.487 1.4771 1.3833 1.0167 1.0167 1.5615 1.122 1.1043 1.5233 1.1125 1.4151 1.4178 1.5398 1.1058 1.1208 1.1045 1.1195 1.1026 1.4032 1.0915 1.3987 1.0933 1.1045 1.1045 1.1052 1.4272 1.427 -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 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 7 6 6 9 16 16 31 4 4 4 7 7 17 3 3 3 6 6 8 7 7 11 4 4 4 13 13 20 4 4 4 22 22 23 8 8 14 8 8 15 9 9 9 27 27 28 1 1 11 2 2 12 5 5 14 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 30 9 10 10 31 32 32 7 17 18 17 18 18 6 8 19 8 19 19 11 12 12 13 20 21 20 21 21 22 23 24 23 24 24 14 25 25 15 26 26 27 28 29 28 29 29 11 16 16 12 16 16 14 15 15 108.9483 113.7878 112.3459 113.8413 119.7019 120.1038 120.1926 112.2944 111.4499 109.7028 108.146 108.0782 106.9692 109.6438 107.1467 109.653 112.84 108.276 109.253 121.0311 120.0597 118.9046 113.1608 107.0284 111.471 108.6052 109.308 107.0223 109.8498 112.8149 110.5497 107.8791 107.3275 108.2306 119.9282 118.9656 121.1048 119.5228 119.5948 120.8527 112.4147 110.2914 109.8669 108.4501 107.3721 108.3175 118.6378 118.0398 123.3215 118.8596 117.25 123.8899 123.3743 122.1943 114.4312 -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 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 30 30 30 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 31 31 32 32 4 4 4 17 17 17 18 18 18 3 3 6 6 19 19 7 7 12 12 7 7 11 11 4 4 4 20 20 20 21 21 21 8 8 25 25 8 8 26 26 1 1 11 11 2 2 12 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 8 19 7 17 18 7 17 18 13 20 21 13 20 21 22 23 24 22 23 24 14 15 14 15 3 8 19 3 8 19 3 8 19 11 12 11 12 11 12 14 25 14 25 15 26 15 26 27 28 29 27 28 29 27 28 29 1 16 1 16 2 16 2 16 5 15 5 15 5 14 5 -53.5174 -176.2995 65.2363 143.787 -94.6964 23.5835 -85.005 36.5116 154.7914 -165.7685 -46.1684 70.5408 63.7613 -176.6386 -59.9294 50.1333 -70.2625 168.3948 -178.6857 60.9185 -60.4243 -179.8081 0.0194 -0.2739 179.5536 165.5331 -75.1257 45.9319 42.1458 161.487 -77.4554 -73.326 46.0152 167.0728 7.0819 -173.7044 -113.6945 65.5192 125.8053 -54.9811 178.9738 -1.4637 -0.2487 179.3137 -178.7934 -0.7587 0.4368 178.4716 -67.2228 53.9419 173.2748 174.0859 -64.7493 54.5835 57.6474 178.8122 -61.8549 179.7686 0.0979 0.2157 -179.455 179.76 -0.4951 1.7506 -178.5045 0.0428 -179.7969 179.7154 -0.1243 0.2336 -179.9246 -179.5151 -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 0 0 291.48749999999984 AuxInfo=1/0/N:13,10,9,11,12,6,8,14,15,7,16,1,2,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:32BrClONNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s7;s4;s4;s8;s8;s9;s1s11;s2s12;s5s14s15;s6;s6;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532407 0.000000 5.268420 6.315624 0.000000 7.129040 5.441777 3.661820 0.000000 2.996578 3.044608 6.301465 6.799827 0.000000 6.180084 5.775310 2.410113 1.496116 6.456515 0.000000 5.406098 5.191987 1.447535 2.446943 5.731755 1.550380 0.000000 4.182657 3.994780 2.362525 3.215188 4.223612 2.543344 1.508649 0.000000 7.097142 4.957770 4.719458 1.501698 6.399368 2.475638 3.456732 3.662394 0.000000 8.522177 6.796315 4.492088 1.491634 8.290678 2.465306 3.539301 4.593769 2.476191 0.000000 2.878100 4.519299 2.666160 4.418769 3.714078 3.458180 2.532234 1.403364 4.725639 5.770218 0.000000 4.685296 2.687039 3.660692 3.340020 3.738433 3.282782 2.511212 1.402076 3.432900 4.777524 2.429755 0.000000 8.080881 4.784220 5.898613 2.484842 6.856691 3.799781 4.515429 4.608415 1.528941 3.071256 5.788805 3.953401 0.000000 1.898240 4.008346 4.043660 5.415692 2.431743 4.647511 3.801089 2.411632 5.424859 6.852502 1.388907 2.787877 6.320332 0.000000 4.147153 1.722108 4.759152 4.589169 2.470345 4.524448 3.793004 2.418084 4.357737 6.050492 2.797298 1.391903 4.713783 2.413966 0.000000 2.828509 2.715370 4.954911 5.529729 1.393782 5.129236 4.340766 2.832259 5.305523 7.016194 2.454749 2.451292 5.890129 1.416015 1.416238 0.000000 6.846442 6.867412 2.462091 2.181590 7.438600 1.109984 2.177572 3.432471 3.299825 2.494422 4.179199 4.321956 4.598282 5.465843 5.579702 6.103050 0.000000 5.641668 5.749892 2.827593 2.190679 6.059862 1.109893 2.192365 2.641200 2.522761 3.219711 3.210711 3.418539 4.016146 4.268760 4.430847 4.823629 1.759561 0.000000 6.196920 5.255222 2.091784 2.547904 6.232008 2.211673 1.114115 2.174101 3.749499 3.424671 3.354286 2.734457 4.500866 4.513007 4.082267 4.851096 2.697515 3.108236 0.000000 6.094589 4.178645 4.495686 2.128782 5.336583 2.576761 3.255894 3.019809 1.114800 3.415900 3.925079 2.721329 2.166278 4.452920 3.451559 4.286772 3.581352 2.318912 3.743263 0.000000 7.562877 5.860872 5.248874 2.186851 7.061583 2.887826 4.163680 4.449008 1.111238 2.709230 5.339636 4.391182 2.176688 6.043198 5.233637 6.030711 3.472768 2.675254 4.590455 1.785759 0.000000 8.752366 7.287463 4.197274 2.126112 8.714589 2.694272 3.463963 4.749052 3.424198 1.101146 5.913884 5.090275 4.004692 7.105777 6.445703 7.379378 2.428476 3.649384 3.150085 4.237081 3.747503 0.000000 8.882078 7.538934 4.937954 2.193922 8.833143 2.816003 4.163907 5.210602 2.810102 1.099857 6.239824 5.516230 3.575543 7.330878 6.733960 7.588573 2.598034 3.301311 4.262953 3.759557 2.587112 1.787904 0.000000 9.238836 6.836545 5.419033 2.121878 8.683386 3.411973 4.333966 5.242447 2.709428 1.102859 6.510597 5.154386 2.709752 7.489456 6.358379 7.466202 3.579634 4.126631 4.048707 3.755308 3.000462 1.770701 1.783007 0.000000 3.024541 5.615854 2.282564 4.806230 4.599782 3.580419 2.734657 2.163850 5.277734 6.011154 1.096754 3.419310 6.490791 2.169865 3.893951 3.451174 4.035706 3.299706 3.645161 4.584687 5.759896 6.042134 6.369494 6.875798 0.000000 5.780717 2.830007 4.060407 2.870259 4.626767 3.278435 2.711256 2.168505 3.011022 4.190239 3.422742 1.095545 3.208376 3.883407 2.160567 3.441143 4.301027 3.651559 2.581788 2.596825 4.087637 4.524994 5.046753 4.379890 4.322238 0.000000 9.096858 5.810913 6.489609 2.864964 7.950048 4.293430 5.161443 5.489463 2.190847 2.887778 6.708844 4.935332 1.095071 7.337375 5.776065 6.963662 4.892718 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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 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 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 N 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0.40885 0.27458 1.15952 0.83078 0.83885 0.76888 0.98349 1.04350 0.95033 0.16144 0.24625 0.11920 1.15911 0.83124 0.82136 0.77225 0.99437 1.03295 1.11543 0.24400 0.24482 0.42831 1.17438 0.81410 0.73699 0.63831 0.87979 0.82143 0.92011 0.12749 0.11315 0.20249 1.17445 0.81392 0.74613 0.59878 0.90557 0.81093 0.83477 0.08897 0.09330 0.13475 1.17432 0.81395 0.75535 0.36988 0.87330 0.90382 0.84238 -0.05501 -0.19430 0.06358 1.17437 0.81421 0.73449 0.62535 0.94395 0.89551 0.77952 0.19680 0.11462 0.05405 1.17429 0.81431 0.73575 0.69425 0.80763 0.94563 0.92659 0.10684 0.23179 0.21272 1.17433 0.81395 0.74940 0.55237 0.86368 0.94084 0.83305 0.06665 0.22623 0.15807 1.17432 0.81394 0.74793 0.52765 0.88294 0.92945 0.82959 0.11935 0.22194 0.17229 1.17422 0.81433 0.72739 0.67044 0.92493 0.87193 0.92586 0.23181 0.13163 0.23423 1.17435 0.81395 0.73179 0.72756 0.86762 0.81238 0.91008 0.16072 -0.04698 0.24810 1.17426 0.81393 0.73652 0.67398 0.93711 0.80300 0.88611 0.14118 -0.05314 0.22136 1.17434 0.81397 0.76270 0.27443 0.84683 0.91395 0.82808 0.01627 -0.32832 0.04135 0.51349 0.26418 0.51256 0.24825 0.51327 0.26316 0.51370 0.24668 0.51525 0.29011 0.51573 0.26002 0.51594 0.28109 0.51519 0.24995 0.50512 0.19741 0.51013 0.20704 0.51658 0.26868 0.51108 0.26036 0.51315 0.26736 0.49562 0.15517 0.49791 0.20179 0.49438 0.20055 -1.9715 -0.9630 -0.6860 2.2989 -95.1508 -118.3919 -107.8089 -3.5618 8.4063 -1.1548 11.9664 -11.2747 -0.6917 -3.5618 8.4063 -1.1548 -53.0847 -41.4969 -113.0837 -34.2581 -17.1731 -6.7722 -46.1059 -12.3841 -25.8081 2.4882 -4095.8564 -1899.5254 -1010.5281 -490.5577 -200.4143 -481.8128 292.5874 -312.3693 240.5027 -1054.8723 -871.8279 -501.4463 72.1343 -119.2228 -204.7048 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 0 0 291.48749999999984 AuxInfo=1/0/N:13,10,9,11,12,6,8,14,15,7,16,1,2,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:32BrClONNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s7;s4;s4;s8;s8;s9;s1s11;s2s12;s5s14s15;s6;s6;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.716770 0.000000 5.290828 6.518068 0.000000 7.264192 5.259147 3.784073 0.000000 3.171087 3.041718 6.402923 6.741776 0.000000 6.423991 5.743514 2.480143 1.478816 6.549425 0.000000 5.467501 5.338126 1.472169 2.525309 5.799797 1.561492 0.000000 4.253542 4.123239 2.410401 3.197104 4.276673 2.570075 1.523304 0.000000 7.819902 5.476015 4.934196 1.486987 7.072562 2.484340 3.774255 4.156725 0.000000 8.440317 6.185667 4.377127 1.477128 7.912286 2.455567 3.246805 4.218306 2.483683 0.000000 2.919297 4.630247 2.698665 4.489149 3.764820 3.621774 2.558435 1.415138 5.299433 5.567312 0.000000 4.774762 2.796814 3.745880 3.166056 3.755433 3.190028 2.548346 1.417758 3.921576 4.189442 2.439708 0.000000 8.678298 5.234942 6.216521 2.526537 7.378902 3.844557 4.902879 5.069582 1.539840 3.061507 6.278624 4.421310 0.000000 1.974256 4.097160 4.099705 5.441454 2.474341 4.790996 3.843174 2.439914 6.058597 6.601825 1.403244 2.800630 6.833852 0.000000 4.234124 1.839125 4.836177 4.424760 2.460282 4.471162 3.829558 2.433299 4.912553 5.503437 2.791130 1.398748 5.204091 2.399545 0.000000 2.929793 2.796764 5.057964 5.485916 1.383263 5.211672 4.416658 2.893490 5.955929 6.646051 2.491252 2.493722 6.420830 1.427204 1.426970 0.000000 7.179785 6.849380 2.579752 2.158579 7.592838 1.122049 2.188282 3.493946 3.060947 2.582586 4.410959 4.257055 4.464711 5.683562 5.559711 6.240901 0.000000 5.993503 5.728042 2.818655 2.123121 6.235367 1.104339 2.174407 2.693197 2.519187 3.367348 3.447481 3.337226 3.972543 4.494082 4.403352 4.963717 1.789373 0.000000 6.174081 5.451610 2.122871 2.661804 6.258480 2.182987 1.112497 2.162338 4.103333 2.902701 3.305485 2.809133 5.016811 4.492646 4.141064 4.902103 2.621124 3.075083 0.000000 7.076689 5.109365 4.847479 2.096874 6.378079 2.600451 3.778051 3.852651 1.105767 3.404874 4.792412 3.646793 2.163402 5.416194 4.444430 5.324274 3.347539 2.184727 4.353570 0.000000 8.570546 6.587472 5.309839 2.165024 8.065265 2.863073 4.355491 4.972626 1.120782 2.778951 6.045523 4.936244 2.183697 6.903354 5.965234 6.931267 3.051315 2.844940 4.710289 1.790107 0.000000 8.240504 6.310406 3.930334 2.123629 7.882188 2.637759 2.909064 4.011768 3.431127 1.104504 5.334602 4.134419 4.043102 6.439188 5.497127 6.579893 2.681951 3.708050 2.245945 4.213245 3.788614 0.000000 9.173128 7.224754 4.767961 2.172012 8.854039 2.846114 3.884269 5.030605 2.803902 1.119509 6.297325 5.167695 3.501770 7.413524 6.491137 7.568150 2.551029 3.665635 3.649095 3.775869 2.632180 1.797906 0.000000 9.044345 6.047491 5.344069 2.130958 8.144849 3.404496 4.098033 4.838324 2.758052 1.102585 6.238284 4.497980 2.730292 7.132030 5.693685 6.966981 3.663542 4.223732 3.648834 3.758217 3.153143 1.777929 1.800363 0.000000 3.020693 5.721712 2.277611 4.957618 4.650085 3.826061 2.751550 2.165668 5.818160 5.953383 1.091517 3.425569 6.961539 2.177851 3.882609 3.477568 4.379203 3.630920 3.559673 5.335505 6.414642 5.650350 6.546410 6.754362 0.000000 5.867865 2.925624 4.151916 2.563950 4.632124 3.064692 2.745520 2.176346 3.342222 3.409831 3.431035 1.093336 3.613612 3.893715 2.172656 3.478184 4.098055 3.428671 2.722904 3.336162 4.400140 3.446114 4.459729 3.537392 4.328496 0.000000 9.561128 5.959795 6.665063 2.883088 8.269829 4.303897 5.357575 5.728068 2.210920 2.852234 7.026388 5.110846 1.104535 7.673255 5.994525 7.278583 4.740758 4.642856 5.277603 3.102144 2.538074 3.851810 3.156474 2.235676 7.669482 4.178925 0.000000 8.193205 4.227551 6.212294 2.750227 6.593688 4.058040 4.803473 4.700055 2.184204 3.374354 5.906208 3.792622 1.104530 6.304700 4.419030 5.713473 4.864632 4.218655 4.850806 2.534552 3.105353 4.163983 4.089121 2.941345 6.715972 2.936597 1.792258 0.000000 9.144194 5.681873 7.033118 3.467492 7.760761 4.635622 5.781163 5.846112 2.179292 4.085364 6.941013 5.181103 1.105217 7.386621 5.788031 6.919575 5.227880 4.548827 6.012543 2.461906 2.527424 5.104865 4.372681 3.774393 7.625706 4.480495 1.780584 1.791315 0.000000 6.232796 7.319824 0.989982 3.906687 7.374033 2.603400 2.023323 3.278033 5.069742 4.245281 3.683050 4.523650 6.403390 5.085295 5.707786 6.019134 2.266914 3.083053 2.419062 5.133731 5.263158 3.761090 4.427592 5.285046 3.212659 4.759182 6.729474 6.538481 7.233221 0.000000 4.182061 2.563838 7.118610 6.999902 1.016725 7.012734 6.355756 4.854679 7.235178 8.126987 4.572636 4.061935 7.328516 3.383190 2.667120 2.083471 8.097800 6.739857 6.723478 6.581525 8.272893 8.152746 9.108901 8.225498 5.529658 4.764855 8.198018 6.454281 7.658266 8.067299 0.000000 2.681679 4.053191 6.789219 7.525424 1.016677 7.185076 6.380003 4.873312 7.864181 8.725197 4.093376 4.576656 8.267832 2.696461 3.375930 2.087533 8.180528 6.802183 6.904941 7.112021 8.810154 8.662590 9.631148 9.028412 4.810192 5.524639 9.183496 7.530124 8.622690 7.774823 1.762684 0.000000 0.4856350 0.1923253 0.1481875 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8646 NPrTT= 42273 LenC2= 7902 LenP2D= 25524. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.12D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1085.65990692123 -1085.72080137323 -0.060894451997 -1085.96547596419 -0.244674590960 -1085.96758313376 -0.002107169571 -1085.99701394708 -0.029430813320 -1085.99803055257 -0.001016605497 -1085.99806907393 -0.000038521355 -1085.99808663518 -0.000017561250 -1085.99808683104 -0.000000195862 -1085.99808698965 -0.000000158615 -1085.99808699895 -0.000000009292 -1085.99808699972 -0.000000000774 -1085.99808699976 -0.000000000042 -1085.99808699979 -0.000000000028 -1085.99808700 14 1.073391790457e+03 -4.960761288530e+03 1.594262198494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.75657136e-01 -3.78861438e-01 -2.69876026e-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 31 32 35 17 8 7 7 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 1 0.013343852 0.024475976 -0.001794216 0.010388439 -0.042266409 0.024485107 0.014135565 0.019452045 -0.007473493 -0.013439040 0.015676558 0.013264016 0.002238228 -0.013726542 -0.002573073 0.000878054 -0.010996754 -0.003704255 -0.001622405 0.008511397 -0.004685445 -0.005023507 -0.007251002 -0.004633229 0.009371030 -0.004585457 -0.005224180 0.009785463 -0.013473323 -0.002992538 -0.003334570 0.011961197 -0.006434030 -0.004549247 -0.003813274 -0.001863036 0.000177384 -0.002458515 0.003385967 -0.007328111 -0.013312997 0.001079424 -0.004192065 0.031796274 -0.015955235 0.007503936 0.004522168 0.009427177 -0.001586934 -0.005254563 -0.001160811 0.000575695 -0.003370867 0.000724765 -0.003568105 -0.000599022 0.008903513 -0.005461187 -0.001810479 -0.003331106 -0.003328776 0.003179174 0.000404972 -0.000221939 0.000968325 -0.002302098 -0.004647501 0.008028785 0.004726146 -0.001291417 -0.000481158 -0.000385548 0.000578567 -0.003436956 0.000474887 0.000787619 0.000332557 -0.000699759 -0.006142881 -0.001696598 0.000342988 0.003606261 -0.000310571 -0.003079155 0.000659601 -0.000809494 0.006535738 -0.007541850 -0.000060644 -0.010147904 -0.002510162 -0.009420564 0.005436643 0.001760005 0.010230732 -0.000752233 0.042266409 0.009258615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.01894622119 -1086.01897110672 -0.000024885532 -1086.01897106127 0.000000045454 -1086.01897123616 -0.000000174894 -1086.01897124643 -0.000000010272 -1086.01897125143 -0.000000004992 -1086.01897125158 -0.000000000156 -1086.01897125160 -0.000000000015 -1086.01897125160 0.000000000002 -1086.01897125 9 1.072727409362e+03 -4.919166892334e+03 1.573780595607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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 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 V V V V V V V V V -100.705399 -18.768016 -14.012768 -13.998712 -9.969893 -9.961441 -9.960121 -9.954735 -9.929754 -9.924968 -9.919292 -9.912005 -9.908220 -9.906831 -9.886790 -9.184337 -7.009799 -6.996560 -6.996207 -0.937283 -0.858817 -0.844458 -0.790533 -0.773129 -0.742310 -0.700070 -0.678572 -0.659671 -0.652960 -0.615624 -0.576597 -0.554113 -0.528336 -0.517790 -0.489601 -0.481945 -0.456918 -0.438885 -0.435331 -0.415643 -0.403816 -0.397833 -0.389927 -0.384570 -0.375246 -0.370105 -0.361634 -0.351322 -0.340575 -0.331009 -0.323095 -0.316484 -0.312057 -0.302241 -0.299903 -0.285247 -0.276089 -0.274849 -0.262536 -0.256993 -0.229227 -0.212051 -0.178284 -0.169518 -0.053803 -0.039240 -0.023727 -0.006123 0.030829 0.040225 0.055086 0.057136 0.068946 0.082671 0.089006 0.093401 0.100423 0.106372 0.115479 0.120663 0.122438 0.127743 0.131729 0.141109 0.142150 0.164447 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22.797723 31.498892 31.518185 41.517347 217.730007 137.016913 29.118287 22.046427 22.049990 15.956212 15.959326 15.955493 15.956500 15.957547 15.959442 15.957486 15.954569 15.953322 15.953716 15.956962 21.398238 20.479688 20.496833 20.497892 2.509853 1.805878 1.753066 2.069886 1.705706 1.335463 1.560629 1.526602 1.815779 1.575503 1.544798 1.528822 1.522453 1.605908 1.505757 1.346915 1.368698 1.372744 1.293353 1.322779 1.286553 1.283677 1.549924 1.562338 1.169650 1.290777 1.054498 1.122312 1.183812 1.368133 1.464422 1.190526 1.529513 1.376388 1.137561 1.568319 2.024985 1.325094 2.298735 1.289614 0.838911 2.100007 1.419245 1.556289 1.676984 1.750895 1.495289 1.633828 2.378843 1.311552 0.721029 0.282328 0.444459 1.382657 1.146614 1.245784 1.454255 1.277714 1.454705 1.180036 1.401501 1.295182 1.392699 1.347438 1.145043 1.298451 1.298230 1.172328 1.335556 1.228665 1.419065 1.198513 1.322416 1.896575 1.430257 1.326524 1.616006 1.445215 1.404768 1.310654 1.237066 1.471755 1.246277 1.429976 1.548754 1.265836 1.448612 1.692098 1.605941 1.720905 1.601102 1.954805 1.387482 2.108944 2.283571 2.086033 2.240652 1.975564 2.074223 1.791143 2.101050 2.407919 1.965037 1.963566 1.861786 1.606276 2.227138 1.674586 1.902356 1.839753 2.044936 1.863309 2.023002 2.345108 2.059843 1.840038 3.006308 2.359259 2.815010 2.595252 2.508496 3.036834 2.283320 2.710139 2.542209 2.426290 2.584489 2.598725 2.755632 2.812603 2.477892 2.801720 3.126553 2.923309 2.745376 2.865089 2.841792 3.016824 2.897294 2.995663 2.884149 2.807808 2.844639 2.644155 2.775026 2.911170 2.660094 2.853017 2.903544 2.892646 2.806713 3.090414 2.791462 2.782208 2.975863 2.741836 2.807521 3.095288 3.062618 3.649056 3.762884 4.809026 16.518280 16.578449 16.513757 3.741014 34.613825 57.405955 57.397392 57.415168 57.397993 57.400869 57.404472 57.386049 57.386846 57.386454 57.396777 57.383611 80.070781 80.072280 105.848045 561.945302 1.072727409362D+03 PT4322.900S 2017-11-22T22:40:59.000+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 31 32 Br Cl O N N 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 H 0.009093 -0.018950 -0.481209 -0.102248 -0.643829 -0.428242 -0.201572 0.452724 -0.332879 -0.649798 -0.378551 -0.419399 -0.706763 -0.399574 -0.334313 0.656407 0.222339 0.239191 0.223569 0.239618 0.194637 0.224247 0.202967 0.234861 0.297468 0.282825 0.214747 0.228558 0.219497 0.349210 0.300303 0.305065 0.00000 -9.96144 -9.96012 -9.95474 -9.92975 -9.92497 -9.91929 -9.91200 -9.90822 -9.90683 -9.88679 -9.18434 -7.00980 -6.99656 -6.99621 -0.93728 -0.85882 -0.84446 -0.79053 -0.77313 -0.74231 -0.70007 -0.67857 -0.65967 -0.65296 -0.61562 -0.57660 -0.55411 -0.52834 -0.51779 -0.48960 -0.48195 -0.45692 -0.43888 -0.43533 -0.41564 -0.40382 -0.39783 -0.38993 -0.38457 -0.37525 -0.37010 -0.36163 -0.35132 -0.34058 -0.33101 -0.32310 -0.31648 -0.31206 -0.30224 -0.29990 -0.28525 -0.27609 -0.27485 -0.26254 -0.25699 -0.22923 -0.21205 -0.17828 -0.16952 -0.05380 -0.03924 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22.57704 22.60815 22.63592 22.64474 22.66468 22.71850 22.79772 31.49889 31.51818 41.51735 217.73001 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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|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|V|V|V|V|V|V|V|V|V -100.70540 -18.76802 -14.01277 -13.99871 -9.96989 -9.96144 -9.96012 -9.95474 -9.92975 -9.92497 -9.91929 -9.91200 -9.90822 -9.90683 -9.88679 -9.18434 -7.00980 -6.99656 -6.99621 -0.93728 -0.85882 -0.84446 -0.79053 -0.77313 -0.74231 -0.70007 -0.67857 -0.65967 -0.65296 -0.61562 -0.57660 -0.55411 -0.52834 -0.51779 -0.48960 -0.48195 -0.45692 -0.43888 -0.43533 -0.41564 -0.40382 -0.39783 -0.38993 -0.38457 -0.37525 -0.37010 -0.36163 -0.35132 -0.34058 -0.33101 -0.32310 -0.31648 -0.31206 -0.30224 -0.29990 -0.28525 -0.27609 -0.27485 -0.26254 -0.25699 -0.22923 -0.21205 -0.17828 -0.16952 -0.05380 -0.03924 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-0.02217 -0.00356 0.00481 0.00637 -0.00152 0.00494 0.02210 -0.03767 -0.01772 -0.02644 -0.00152 -0.00619 -0.01292 1 Br 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 1.21359 0.78631 1.15234 1.14728 1.36071 0.36994 0.36910 0.55815 0.01847 0.01543 0.02542 0.74383 1.22403 0.97459 1.01033 1.08455 0.93532 1.80242 1.78708 1.79808 0.22749 0.22875 0.22812 0.91700 0.72128 0.85905 0.96835 0.68118 0.89476 1.13235 0.85946 0.94329 0.92615 1.12357 1.09115 1.22274 0.37631 0.36123 0.43920 1.15936 0.83099 0.82664 0.73840 1.12658 0.99207 0.89944 0.32108 0.16328 0.04839 1.15901 0.83140 0.81140 0.75466 0.99432 1.03362 1.13304 0.24581 0.27335 0.43943 1.17438 0.81413 0.73498 0.63175 0.88407 0.81652 0.91965 0.13052 0.11110 0.17578 1.17445 0.81395 0.74156 0.60104 0.90135 0.77435 0.86506 0.10096 0.07520 0.13506 1.17434 0.81400 0.75274 0.39286 0.87688 0.89132 0.83438 -0.09962 -0.15590 0.09215 1.17437 0.81426 0.73506 0.60637 0.92586 0.90160 0.78960 0.17765 0.11681 0.05964 1.17428 0.81433 0.73322 0.69894 0.87859 0.91896 0.88127 0.16967 0.20261 0.16660 1.17436 0.81397 0.75129 0.56150 0.86904 0.93429 0.82114 0.05600 0.23671 0.18509 1.17434 0.81396 0.75061 0.54402 0.90124 0.91748 0.81104 0.09911 0.21648 0.17169 1.17424 0.81435 0.72518 0.68747 0.92736 0.87178 0.90983 0.23710 0.13953 0.21423 1.17444 0.81397 0.73194 0.73460 0.83759 0.80619 0.90013 0.16582 -0.01545 0.23401 1.17441 0.81393 0.73424 0.71498 0.93468 0.75212 0.86480 0.09634 -0.02388 0.22005 1.17436 0.81402 0.76377 0.28255 0.85035 0.89929 0.83112 -0.06235 -0.32399 0.07592 0.51184 0.30767 0.51343 0.24915 0.51562 0.27799 0.51664 0.26158 0.51193 0.30651 0.51487 0.26328 0.50846 0.29826 0.51452 0.24389 0.50672 0.18946 0.50576 0.20553 0.51254 0.27270 0.50829 0.25899 0.50919 0.27468 0.48812 0.16834 0.48777 0.19428 0.48758 0.19067 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 31 32 Br Cl O N N 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 H -0.016740 -0.086160 -0.475460 -0.106237 -0.676034 -0.392874 -0.182983 0.426859 -0.301226 -0.638489 -0.403395 -0.399970 -0.701079 -0.383230 -0.281681 0.694962 0.180490 0.237413 0.206390 0.221782 0.181561 0.221855 0.193281 0.241581 0.303821 0.288713 0.214756 0.232720 0.216130 0.343542 0.317953 0.321750 0.00000 -1.30598150e+00 -2.62557353e-01 1.03624562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3195 -0.6674 0.2634 3.3961 -95.3804 -117.5096 -109.9132 -3.8477 10.3839 -0.3328 12.2206 -9.9085 -2.3121 -3.8477 10.3839 -0.3328 -86.4609 -31.5804 -57.0773 -53.6769 -16.6038 5.5656 -49.5473 -10.1289 -22.9818 5.2506 -4577.6747 -1919.0449 -1033.5429 -513.5174 0.9298 -503.3446 353.5628 -150.8273 346.1729 -1107.2705 -912.7424 -485.5143 81.7636 -38.7939 -209.6349 0 -1086.0189713 2.975E-9 1.275E-5 9.0857467,-7.3667457,-1.7190009,-2.8606695,7.720212,-0.2474404 C01 [X(C11H16Br1Cl1N2O1)] -1.3059815 -0.2625574 0.1036246 @ 0.000010351 0.000007150 0.000000546 -0.000003291 0.000010999 -0.000005696 0.000015158 -0.000009743 0.000012706 -0.000017178 0.000038025 -0.000004998 0.000009810 0.000000338 0.000031254 0.000000175 -0.000018504 0.000007332 0.000011082 0.000007938 0.000006625 -0.000015693 -0.000012535 0.000008028 0.000000550 -0.000001504 -0.000030183 0.000004109 -0.000011799 -0.000000189 0.000018800 0.000022490 -0.000020253 0.000018670 0.000002801 0.000011744 0.000001877 -0.000011040 0.000006606 -0.000018298 -0.000057472 0.000022420 -0.000021434 -0.000013356 -0.000004176 0.000026383 0.000035311 -0.000003684 0.000004398 -0.000006792 -0.000000927 -0.000003076 0.000002308 -0.000001074 -0.000005372 0.000005085 -0.000013391 -0.000000925 -0.000001612 0.000002503 -0.000004564 0.000003472 0.000000910 -0.000003137 -0.000000865 -0.000002692 -0.000002804 0.000003089 0.000000360 0.000002189 0.000002653 -0.000006564 -0.000000131 -0.000002474 0.000006419 0.000000594 0.000002406 -0.000004472 0.000002433 -0.000000149 0.000003635 -0.000000432 -0.000001793 0.000001237 -0.000003403 0.000004032 -0.000004105 -0.000008646 -0.000005946 0.000000861 -0.000009454 0.000002484 -0.000010515 -0.000008741 0.000005007 -0.000010266 291.48749999999984 AuxInfo=1/0/N:13,10,9,11,12,6,8,14,15,7,16,1,2,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:32BrClONNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s7;s4;s4;s8;s8;s9;s1s11;s2s12;s5s14s15;s6;s6;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000216181 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16BrClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.48749999999984 0 1 AuxInfo=1/0/N:13,10,9,11,12,6,8,14,15,7,16,1,2,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:32BrClONNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s7;s4;s4;s8;s8;s9;s1s11;s2s12;s5s14s15;s6;s6;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15652.inp" -scrdir="/scratch/" chk=000216181-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 000216181 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 79 35 16 14 14 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 1 78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 3 3 0 2 2 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 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 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| 0.000152 0.000050 0.102224 0.030266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182326e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.6398938656 201 455 201 64 64 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 32 32 32 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 0 0 291.48749999999984 AuxInfo=1/0/N:13,10,9,11,12,6,8,14,15,7,16,1,2,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:32BrClONNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s7;s4;s4;s8;s8;s9;s1s11;s2s12;s5s14s15;s6;s6;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.716770 0.000000 5.290829 6.518069 0.000000 7.264193 5.259147 3.784073 0.000000 3.171086 3.041718 6.402923 6.741776 0.000000 6.423991 5.743514 2.480143 1.478816 6.549425 0.000000 5.467501 5.338127 1.472169 2.525309 5.799797 1.561492 0.000000 4.253542 4.123239 2.410402 3.197105 4.276673 2.570075 1.523304 0.000000 7.819902 5.476015 4.934196 1.486987 7.072562 2.484340 3.774254 4.156725 0.000000 8.440317 6.185667 4.377127 1.477128 7.912286 2.455567 3.246805 4.218306 2.483683 0.000000 2.919297 4.630247 2.698665 4.489150 3.764819 3.621774 2.558436 1.415138 5.299433 5.567313 0.000000 4.774761 2.796814 3.745880 3.166056 3.755432 3.190028 2.548346 1.417758 3.921576 4.189443 2.439708 0.000000 8.678297 5.234942 6.216521 2.526537 7.378902 3.844557 4.902878 5.069581 1.539839 3.061507 6.278624 4.421310 0.000000 1.974256 4.097161 4.099706 5.441455 2.474341 4.790996 3.843175 2.439914 6.058597 6.601826 1.403244 2.800630 6.833852 0.000000 4.234123 1.839125 4.836178 4.424760 2.460282 4.471162 3.829558 2.433299 4.912553 5.503437 2.791130 1.398748 5.204091 2.399545 0.000000 2.929792 2.796765 5.057965 5.485917 1.383263 5.211672 4.416659 2.893490 5.955929 6.646052 2.491252 2.493722 6.420830 1.427204 1.426971 0.000000 7.179785 6.849380 2.579752 2.158579 7.592837 1.122049 2.188282 3.493947 3.060947 2.582586 4.410960 4.257055 4.464711 5.683562 5.559712 6.240901 0.000000 5.993503 5.728043 2.818656 2.123122 6.235366 1.104339 2.174407 2.693197 2.519187 3.367349 3.447481 3.337227 3.972543 4.494083 4.403353 4.963717 1.789373 0.000000 6.174080 5.451610 2.122871 2.661804 6.258479 2.182986 1.112496 2.162338 4.103333 2.902701 3.305485 2.809134 5.016811 4.492646 4.141064 4.902102 2.621124 3.075083 0.000000 7.076689 5.109365 4.847479 2.096874 6.378078 2.600451 3.778050 3.852651 1.105768 3.404874 4.792411 3.646793 2.163402 5.416194 4.444430 5.324275 3.347538 2.184727 4.353570 0.000000 8.570546 6.587472 5.309839 2.165024 8.065264 2.863073 4.355491 4.972626 1.120783 2.778951 6.045523 4.936244 2.183696 6.903354 5.965234 6.931267 3.051315 2.844940 4.710289 1.790107 0.000000 8.240505 6.310406 3.930335 2.123629 7.882188 2.637759 2.909064 4.011768 3.431127 1.104504 5.334602 4.134420 4.043102 6.439189 5.497127 6.579893 2.681951 3.708051 2.245945 4.213245 3.788615 0.000000 9.173129 7.224755 4.767961 2.172012 8.854039 2.846115 3.884269 5.030606 2.803902 1.119509 6.297325 5.167696 3.501770 7.413525 6.491137 7.568151 2.551030 3.665636 3.649095 3.775869 2.632181 1.797906 0.000000 9.044345 6.047492 5.344070 2.130958 8.144849 3.404495 4.098033 4.838324 2.758051 1.102585 6.238284 4.497981 2.730292 7.132031 5.693685 6.966982 3.663542 4.223732 3.648835 3.758217 3.153142 1.777929 1.800363 0.000000 3.020693 5.721712 2.277611 4.957618 4.650084 3.826061 2.751550 2.165668 5.818159 5.953383 1.091517 3.425569 6.961539 2.177851 3.882609 3.477568 4.379202 3.630919 3.559673 5.335505 6.414642 5.650350 6.546410 6.754363 0.000000 5.867865 2.925625 4.151916 2.563950 4.632125 3.064692 2.745521 2.176346 3.342222 3.409832 3.431035 1.093337 3.613611 3.893715 2.172657 3.478185 4.098055 3.428672 2.722904 3.336162 4.400139 3.446114 4.459729 3.537392 4.328496 0.000000 9.561128 5.959796 6.665064 2.883088 8.269829 4.303897 5.357575 5.728069 2.210920 2.852235 7.026388 5.110846 1.104536 7.673256 5.994526 7.278583 4.740759 4.642857 5.277604 3.102144 2.538074 3.851811 3.156475 2.235676 7.669482 4.178925 0.000000 8.193205 4.227551 6.212295 2.750227 6.593688 4.058040 4.803473 4.700055 2.184204 3.374354 5.906208 3.792622 1.104530 6.304700 4.419031 5.713474 4.864632 4.218655 4.850807 2.534552 3.105352 4.163983 4.089121 2.941344 6.715973 2.936597 1.792257 0.000000 9.144194 5.681874 7.033118 3.467492 7.760761 4.635622 5.781163 5.846112 2.179292 4.085364 6.941013 5.181103 1.105217 7.386621 5.788032 6.919576 5.227880 4.548827 6.012543 2.461906 2.527423 5.104865 4.372682 3.774393 7.625706 4.480495 1.780584 1.791315 0.000000 6.232796 7.319824 0.989981 3.906687 7.374032 2.603400 2.023322 3.278033 5.069741 4.245282 3.683050 4.523650 6.403389 5.085295 5.707786 6.019134 2.266914 3.083053 2.419061 5.133730 5.263158 3.761090 4.427593 5.285046 3.212659 4.759182 6.729474 6.538481 7.233221 0.000000 4.182060 2.563838 7.118610 6.999902 1.016725 7.012733 6.355756 4.854678 7.235178 8.126987 4.572635 4.061935 7.328515 3.383190 2.667120 2.083471 8.097800 6.739856 6.723477 6.581525 8.272892 8.152746 9.108901 8.225498 5.529658 4.764855 8.198017 6.454281 7.658266 8.067298 0.000000 2.681678 4.053192 6.789219 7.525424 1.016677 7.185075 6.380003 4.873312 7.864181 8.725197 4.093375 4.576655 8.267832 2.696461 3.375930 2.087532 8.180528 6.802183 6.904941 7.112021 8.810153 8.662590 9.631149 9.028412 4.810192 5.524640 9.183496 7.530124 8.622690 7.774822 1.762684 0.000000 C11H16BrClN2O 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 0 0 291.48749999999984 AuxInfo=1/0/N:13,10,9,11,12,6,8,14,15,7,16,1,2,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,11.3/rA:32BrClONNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s7;s4;s4;s8;s8;s9;s1s11;s2s12;s5s14s15;s6;s6;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4856350 0.1923253 0.1481875 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= 8646 NPrTT= 42273 LenC2= 7902 LenP2D= 25524. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.12D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1085.70393287252 -1085.75378072552 -0.049847852995 -1085.99004033593 -0.236259610413 -1085.98675710391 0.003283232018 -1086.01765262025 -0.030895516340 -1086.01886098312 -0.001208362874 -1086.01889081666 -0.000029833536 -1086.01890934891 -0.000018532252 -1086.01890960778 -0.000000258866 -1086.01890981666 -0.000000208880 -1086.01890982608 -0.000000009422 -1086.01890982740 -0.000000001320 -1086.01890982740 -0.000000000003 -1086.01890982747 -0.000000000068 -1086.01890983 14 1.072727744673e+03 -4.919167770490e+03 1.573781222123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339115. IVT= 142561 IEndB= 142561 NGot= 939524096 MDV= 733306085 LenX= 733306085 LenY= 733265243 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523571 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210206216. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.86D-15 1.01D-09 XBig12= 3.48D+02 7.86D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.86D-15 1.01D-09 XBig12= 7.41D+01 2.11D+00. 96 vectors produced by pass 2 Test12= 8.86D-15 1.01D-09 XBig12= 3.26D-01 4.43D-02. 96 vectors produced by pass 3 Test12= 8.86D-15 1.01D-09 XBig12= 2.83D-04 2.32D-03. 61 vectors produced by pass 4 Test12= 8.86D-15 1.01D-09 XBig12= 6.15D-08 2.44D-05. 7 vectors produced by pass 5 Test12= 8.86D-15 1.01D-09 XBig12= 6.10D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.01D-09 XBig12= 1.48D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.748 0.860 186.792 -15.391 -0.126 96.302 357.761 -1.204 346.846 -43.522 -4.533 153.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094.900S 2017-11-22T22:50:26.000+01:00 -100.70539 -18.76800 -14.01276 -13.99871 -9.96988 -9.96144 -9.96010 -9.95472 -9.92975 -9.92497 -9.91929 -9.91200 -9.90821 -9.90683 -9.88679 -9.18433 -7.00979 -6.99655 -6.99620 -0.93727 -0.85881 -0.84446 -0.79053 -0.77312 -0.74231 -0.70007 -0.67857 -0.65967 -0.65296 -0.61562 -0.57660 -0.55411 -0.52833 -0.51779 -0.48960 -0.48194 -0.45691 -0.43888 -0.43533 -0.41564 -0.40381 -0.39783 -0.38992 -0.38457 -0.37524 -0.37010 -0.36163 -0.35132 -0.34057 -0.33101 -0.32310 -0.31648 -0.31205 -0.30224 -0.29990 -0.28524 -0.27608 -0.27484 -0.26253 -0.25698 -0.22921 -0.21205 -0.17828 -0.16951 -0.05380 -0.03924 -0.02372 -0.00612 0.03084 0.04022 0.05503 0.05711 0.06895 0.08267 0.08900 0.09340 0.10043 0.10637 0.11548 0.12067 0.12245 0.12774 0.13174 0.14111 0.14215 0.16444 0.16956 0.17763 0.18418 0.19410 0.20136 0.20441 0.20594 0.21124 0.22232 0.23416 0.24218 0.24515 0.25927 0.26522 0.27913 0.28520 0.29592 0.30026 0.31151 0.32832 0.33511 0.34218 0.34516 0.35101 0.35709 0.36505 0.37167 0.37540 0.38130 0.39349 0.40116 0.40280 0.41317 0.41794 0.42221 0.43398 0.44082 0.45013 0.45691 0.46192 0.47261 0.47791 0.50226 0.51812 0.52230 0.54816 0.55331 0.56242 0.57104 0.61707 0.62590 0.64277 0.65746 0.67479 0.70264 0.72752 0.73917 0.75713 0.77615 0.79266 0.80727 0.84034 0.84251 0.85168 0.86827 0.89081 0.90350 0.92656 0.94276 0.95204 0.96856 0.97432 1.00772 1.02006 1.03529 1.04737 1.06537 1.08721 1.09044 1.11196 1.12108 1.12683 1.15087 1.15649 1.16227 1.20035 1.22762 1.30271 1.31734 1.32691 1.38553 1.41830 1.45877 1.51744 1.73331 5.87680 5.91137 5.92657 7.84326 8.83520 22.28629 22.49976 22.53891 22.56720 22.57705 22.60815 22.63593 22.64475 22.66469 22.71851 22.79773 31.49890 31.51819 41.51737 217.73002 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 31 32 Br Cl O N N 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 H -0.016727 -0.086209 -0.475566 -0.106235 -0.676044 -0.392961 -0.182827 0.426712 -0.301242 -0.638563 -0.403127 -0.400250 -0.701066 -0.383085 -0.281563 0.694940 0.180514 0.237419 0.206402 0.221770 0.181559 0.221876 0.193318 0.241599 0.303735 0.288783 0.214749 0.232717 0.216130 0.343545 0.317948 0.321746 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 16 Br Cl O N N C C C C C C C C C C C -0.016727 -0.086209 -0.132021 -0.106235 -0.036350 0.024972 0.023575 0.426712 0.102087 0.018230 -0.099392 -0.111467 -0.037470 -0.383085 -0.281563 0.694940 0.00000 1.31113284e+00 -1.21826820e-01 2.26648235e-01 2.19748066e+02 8.60459751e-01 1.86792025e+02 -1.53908789e+01 -1.26027320e-01 9.63023789e+01 -7.3429 -5.2754 -1.0535 0.0005 0.0008 0.0009 10.8910 28.8014 48.7994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6419 28.7933 48.7056 77.5537 89.6094 105.4902 123.5714 141.2007 166.9403 194.7562 200.8371 212.4204 256.9087 268.2627 279.0809 289.3630 295.4312 310.0913 346.4820 356.8275 397.8056 408.5446 435.3094 454.8490 456.8086 480.6382 507.9867 514.7345 580.1918 621.7842 714.0823 727.0856 755.4971 781.8635 802.8223 859.4809 880.9599 917.0133 949.8132 967.5531 995.3551 1037.3681 1044.0126 1046.4504 1049.0180 1076.3150 1096.7958 1121.6940 1143.3434 1162.9220 1208.8676 1221.0171 1232.4961 1283.6894 1285.7446 1297.1298 1315.1874 1332.6303 1364.6177 1371.9434 1384.6308 1392.2631 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