Gaussian 09 GINC-KIMIK2064 CBGUSER 000288895 EM64L-G09RevD.01 14-Apr-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 285.64039999999983 0 1 AuxInfo=1/0/N:16,17,20,13,14,15,21,6,8,9,11,5,19,10,7,12,18,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:31ClOO1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4s5;s6;s7s8;s5;s10;s4s11;s8;s9;s11;s13;s14s16;s2s3s10;s1s12;s15;s19s20;s6;s6;s13;s14;s15;s16;s17;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23763.inp" -scrdir="/scratch/" chk=000288895.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288895 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R33 R34 1 2 2 3 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 19 20 20 21 19 18 31 18 7 12 6 7 10 8 22 23 9 9 13 14 11 18 12 15 19 16 24 17 25 20 26 17 27 28 21 21 29 30 1.7153 1.3849 0.9979 1.2104 1.3149 1.3983 1.5027 1.4744 1.3681 1.5097 1.1116 1.1117 1.4715 1.4271 1.3846 1.387 1.452 1.4793 1.4293 1.4225 1.4305 1.4081 1.0869 1.4063 1.0908 1.3775 1.0981 1.3952 1.0902 1.0893 1.3768 1.4178 1.0914 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 6 6 7 5 5 5 8 8 22 4 4 5 6 6 9 7 7 8 5 5 11 10 10 12 4 4 11 8 8 16 9 9 17 11 11 20 13 13 17 14 14 16 2 2 3 1 1 12 15 15 21 19 19 20 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 12 7 10 10 8 22 23 22 23 23 5 9 9 9 13 13 8 14 14 11 18 18 12 15 15 11 19 19 16 24 24 17 25 25 20 26 26 17 27 27 16 28 28 3 10 10 12 21 21 21 29 29 20 30 30 111.5451 116.93 109.2452 131.4135 119.3414 103.8627 111.6035 111.5887 112.6171 112.6198 104.7616 124.0526 128.242 107.7054 110.7593 128.8668 120.374 108.4274 130.4039 121.1687 118.287 121.8188 119.8942 118.0908 123.3928 118.5164 123.2983 117.7885 118.9133 118.3297 121.3264 120.3438 118.1159 120.6237 121.2604 120.9685 119.1766 119.8549 121.2162 119.0738 119.71 120.7955 119.2985 119.906 117.7167 111.5731 130.7102 119.1655 119.4806 121.3539 120.9633 120.3534 118.6833 119.2847 121.0146 119.7008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 31 31 12 12 7 7 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 22 22 23 23 4 4 5 5 6 6 13 13 6 6 9 9 7 7 8 8 5 5 18 18 5 5 11 11 10 10 15 15 10 10 12 12 4 4 11 11 8 8 24 24 9 9 25 25 11 11 26 26 13 13 27 27 1 1 12 12 15 15 29 29 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 7 7 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 18 18 18 18 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 21 3 10 5 9 11 19 8 22 23 8 22 23 4 9 4 9 11 18 11 18 9 13 9 13 9 13 8 14 8 14 7 14 7 14 16 24 16 24 17 25 17 25 12 15 12 15 2 3 2 3 4 19 4 19 20 26 20 26 1 21 1 21 17 27 17 27 16 28 16 28 21 29 21 29 14 28 14 28 20 30 20 30 19 30 19 30 -0.0021 179.9928 0.0032 179.9994 -0.0045 179.9979 -0.0037 -121.5886 121.5767 179.9966 58.4117 -58.4231 179.9991 0.0023 -0.0011 -179.9979 179.9998 0.0001 0.0 -179.9997 0.0038 -179.9971 120.91 -59.0909 -120.8859 59.1132 -179.9965 0.0048 0.0002 -179.9985 -0.0026 179.9963 179.9983 -0.0029 -179.9973 0.0022 0.0017 -179.9988 -179.9992 0.0 0.0023 -179.9985 -0.0012 179.9962 179.9985 -0.0041 0.0263 -179.9796 -179.9734 0.0207 0.0036 -179.9988 -179.994 0.0036 -179.9928 0.0099 0.0046 -179.9927 -0.0135 179.9877 179.9888 -0.01 0.0 179.9996 -179.9995 0.0001 -0.0005 179.9994 -179.9998 0.0002 -0.0068 179.9935 179.9905 -0.0091 -0.0006 179.9994 179.9998 -0.0002 -179.9908 0.0088 0.008 -179.9924 0.0005 -179.9991 -179.9999 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9917 LenP2D= 32364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.00949 0.01298 0.01413 0.01480 0.01590 0.01612 0.01654 0.01732 0.01736 0.01861 0.01891 0.01949 0.01977 0.02041 0.02065 0.02079 0.02082 0.02114 0.02134 0.02151 0.02162 0.02183 0.02208 0.02253 0.04827 0.05675 0.07016 0.08709 0.09533 0.12807 0.15575 0.16000 0.16000 0.16000 0.16001 0.16015 0.16070 0.16831 0.21633 0.22003 0.22637 0.22897 0.23970 0.24255 0.24605 0.24993 0.24999 0.25000 0.25004 0.25194 0.27325 0.30357 0.30726 0.31461 0.32411 0.32429 0.32994 0.33502 0.34027 0.34662 0.34714 0.34753 0.34802 0.34908 0.35177 0.35225 0.36187 0.37675 0.37907 0.39988 0.40947 0.41637 0.41768 0.43388 0.44091 0.45392 0.46100 0.46893 0.47777 0.47924 0.48371 0.48694 0.50024 0.60161 0.74233 0.91242 RFO step: Lambda=-8.99063684D-07. 1 2 3 0.00077308 0.00000124 0.00000000 0.00000085 0.00000032 0.00000032 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 R33 R34 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 D79 D80 D81 D82 D83 D84 D85 D86 3.42611 2.66089 1.88269 2.37410 2.53305 2.61262 2.87653 2.74445 2.65090 2.87907 2.08907 2.08903 2.77674 2.68862 2.65755 2.66730 2.76759 2.82364 2.76327 2.70619 2.71533 2.67854 2.07081 2.66853 2.06793 2.64200 2.06044 2.68350 2.07086 2.07000 2.63105 2.69195 2.06915 2.06652 1.87485 2.03980 1.89646 2.31332 2.07341 1.80691 1.94475 1.94404 1.96838 1.96817 1.83515 2.18543 2.19436 1.90340 1.92639 2.26081 2.09598 1.89161 2.26955 2.12203 2.06248 2.11788 2.10282 2.05118 2.16387 2.06813 2.15408 2.06605 2.06306 2.07127 2.11312 2.09880 2.06185 2.09700 2.12433 2.10877 2.07753 2.09689 2.11108 2.08782 2.08429 2.10417 2.09331 2.08570 2.07942 1.97080 2.23296 2.07900 2.07070 2.13348 2.11783 2.08828 2.07707 2.07509 2.09880 2.10929 -0.00205 -3.13976 -0.00040 3.14124 -0.00054 3.14123 -0.00085 -2.12111 2.11878 3.14042 1.02016 -1.02313 -3.14075 0.00081 0.00111 -3.14052 3.14111 -0.00058 -0.00083 3.14067 0.00061 -3.14128 2.10491 -1.03698 -2.10272 1.03857 3.14114 -0.00068 -0.00042 3.14095 -0.00014 -3.14153 -3.14147 0.00032 -3.14148 0.00000 -0.00021 3.14127 -3.14158 -0.00018 -0.00024 3.14116 -0.00001 -3.14106 -3.14151 0.00063 0.00555 -3.13175 -3.13614 0.00974 0.00074 -3.14103 -3.14136 0.00005 3.14077 -0.00105 -0.00027 3.14109 0.00050 3.14156 -3.14092 0.00014 0.00003 -3.14142 -3.14145 0.00028 0.00006 3.14155 -3.14134 0.00015 0.00031 -3.14145 -3.14104 0.00038 0.00005 -3.14145 3.14150 0.00001 3.14095 -0.00051 -0.00011 -3.14157 -0.00012 3.14134 -3.14155 -0.00009 0.00009 0.00009 -0.00004 0.00021 0.00004 0.00003 0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00006 0.00006 -0.00004 0.00004 -0.00001 0.00000 0.00013 0.00006 0.00004 0.00006 0.00001 0.00006 0.00002 0.00007 0.00002 0.00002 0.00013 0.00004 0.00001 0.00003 -0.00004 0.00004 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00005 0.00009 -0.00015 0.00002 -0.00007 0.00005 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00028 -0.00010 -0.00017 0.00005 0.00004 -0.00009 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00015 -0.00012 0.00015 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00032 0.00006 0.00028 -0.00001 0.00035 0.00002 -0.00001 -0.00004 0.00013 -0.00001 0.00001 0.00006 -0.00014 0.00010 0.00013 -0.00004 0.00005 -0.00024 -0.00006 0.00013 -0.00002 0.00003 -0.00002 -0.00002 0.00015 0.00000 0.00010 0.00000 0.00002 0.00025 -0.00022 0.00004 0.00005 -0.00023 0.00003 0.00003 0.00021 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-0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00008 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00033 -0.00015 -0.00011 -0.00010 0.00004 -0.00029 0.00000 -0.00007 0.00005 -0.00007 0.00000 -0.00001 -0.00011 0.00018 0.00000 -0.00002 0.00004 0.00004 0.00022 0.00007 0.00009 0.00012 0.00006 0.00012 0.00005 -0.00004 0.00002 0.00002 0.00004 0.00003 -0.00004 0.00028 -0.00002 0.00001 0.00000 0.00008 0.00007 -0.00016 0.00009 -0.00005 0.00012 0.00001 0.00003 -0.00003 -0.00007 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00014 0.00011 0.00003 0.00005 0.00000 -0.00005 -0.00005 0.00020 -0.00015 -0.00003 -0.00002 0.00005 -0.00001 0.00004 -0.00002 0.00016 -0.00023 0.00006 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00060 -0.00022 -0.00037 -0.00010 -0.00011 0.00021 -0.00009 0.00008 0.00002 -0.00008 0.00006 0.00002 0.00015 -0.00010 -0.00002 -0.00009 -0.00011 -0.00012 -0.00016 -0.00022 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0.00008 0.00006 -0.00006 0.00005 0.00001 -0.00006 -0.00003 0.00002 0.00001 0.00006 -0.00006 0.00000 0.00014 0.00009 -0.00023 0.00002 -0.00012 0.00011 -0.00016 0.00003 0.00013 0.00002 0.00004 -0.00006 0.00000 0.00009 -0.00009 -0.00014 0.00005 0.00009 -0.00004 -0.00005 0.00009 0.00001 -0.00009 0.00008 0.00077 -0.00038 -0.00039 0.00015 0.00014 -0.00029 0.00007 -0.00002 -0.00005 0.00012 -0.00004 -0.00008 0.00200 -0.00207 -0.00003 0.00000 -0.00002 -0.00008 -0.00005 -0.00010 -0.00003 -0.00009 -0.00014 -0.00007 0.00008 0.00005 0.00012 0.00009 -0.00009 -0.00006 -0.00014 -0.00010 0.00003 0.00003 0.00003 0.00003 0.00005 0.00005 -0.00006 -0.00004 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00009 0.00013 0.00005 0.00010 0.00300 -0.00151 0.00303 -0.00148 0.00000 0.00005 -0.00005 0.00001 -0.00005 -0.00013 -0.00001 -0.00009 0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.42626 2.66105 1.88264 2.37427 2.53308 2.61269 2.87656 2.74438 2.65090 2.87913 2.08907 2.08903 2.77669 2.68867 2.65765 2.66740 2.76759 2.82373 2.76325 2.70620 2.71555 2.67864 2.07090 2.66863 2.06796 2.64211 2.06046 2.68362 2.07091 2.07004 2.63126 2.69200 2.06917 2.06658 1.87463 2.03990 1.89656 2.31337 2.07325 1.80684 1.94476 1.94403 1.96846 1.96823 1.83509 2.18547 2.19437 1.90334 1.92636 2.26084 2.09598 1.89167 2.26949 2.12203 2.06262 2.11797 2.10259 2.05120 2.16375 2.06824 2.15392 2.06607 2.06319 2.07129 2.11316 2.09874 2.06185 2.09709 2.12424 2.10863 2.07758 2.09698 2.11104 2.08777 2.08437 2.10418 2.09323 2.08578 2.08019 1.97043 2.23257 2.07915 2.07084 2.13319 2.11790 2.08826 2.07702 2.07522 2.09876 2.10921 -0.00005 3.14136 -0.00043 3.14124 -0.00057 3.14115 -0.00090 -2.12121 2.11876 3.14033 1.02002 -1.02320 -3.14067 0.00086 0.00123 -3.14043 3.14102 -0.00064 -0.00097 3.14056 0.00064 -3.14126 2.10494 -1.03695 -2.10267 1.03862 3.14108 -0.00072 -0.00045 3.14093 -0.00015 -3.14155 -3.14147 0.00031 -3.14148 0.00001 -0.00021 3.14128 -3.14159 -0.00019 -0.00023 3.14117 0.00008 -3.14093 -3.14145 0.00073 0.00854 -3.13326 -3.13312 0.00827 0.00074 -3.14098 -3.14141 0.00006 3.14072 -0.00119 -0.00028 3.14100 0.00053 -3.14158 -3.14094 0.00013 0.00004 -3.14142 -3.14145 0.00028 0.00005 3.14155 -3.14135 0.00015 0.00031 -3.14146 -3.14096 0.00045 0.00004 -3.14145 3.14150 0.00000 3.14097 -0.00049 -0.00011 -3.14157 -0.00012 3.14134 -3.14153 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000049 0.006769 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228660e-06 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 R33 R34 1 2 2 3 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 19 20 20 21 19 18 31 18 7 12 6 7 10 8 22 23 9 9 13 14 11 18 12 15 19 16 24 17 25 20 26 17 27 28 21 21 29 30 1.813 1.4081 0.9963 1.2563 1.3404 1.3825 1.5222 1.4523 1.4028 1.5235 1.1055 1.1055 1.4694 1.4228 1.4063 1.4115 1.4645 1.4942 1.4623 1.4321 1.4369 1.4174 1.0958 1.4121 1.0943 1.3981 1.0903 1.42 1.0959 1.0954 1.3923 1.4245 1.0949 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 7 6 6 7 5 5 5 8 8 22 4 4 5 6 6 9 7 7 8 5 5 11 10 10 12 4 4 11 8 8 16 9 9 17 11 11 20 13 13 17 14 14 16 2 2 3 1 1 12 15 15 21 19 19 20 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 12 7 10 10 8 22 23 22 23 23 5 9 9 9 13 13 8 14 14 11 18 18 12 15 15 11 19 19 16 24 24 17 25 25 20 26 26 17 27 27 16 28 28 3 10 10 12 21 21 21 29 29 20 30 30 107.4213 116.8718 108.659 132.5436 118.7974 103.5286 111.4261 111.3852 112.7801 112.7677 105.1464 125.2158 125.7274 109.0568 110.3741 129.5351 120.0908 108.3815 130.0354 121.5831 118.1716 121.3458 120.4827 117.5239 123.9808 118.4953 123.4195 118.3757 118.2048 118.6748 121.0729 120.2524 118.1353 120.1495 121.7152 120.8238 119.0335 120.1428 120.956 119.6233 119.4207 120.5601 119.938 119.502 119.1419 112.9187 127.9389 119.1182 118.6423 122.2395 121.3426 119.6499 119.0076 118.8941 120.2523 120.8537 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 D79 D80 D81 D82 D83 D84 D85 31 31 12 12 7 7 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 22 22 23 23 4 4 5 5 6 6 13 13 6 6 9 9 7 7 8 8 5 5 18 18 5 5 11 11 10 10 15 15 10 10 12 12 4 4 11 11 8 8 24 24 9 9 25 25 11 11 26 26 13 13 27 27 1 1 12 12 15 15 29 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 18 18 7 7 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 18 18 18 18 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 3 10 5 9 11 19 8 22 23 8 22 23 4 9 4 9 11 18 11 18 9 13 9 13 9 13 8 14 8 14 7 14 7 14 16 24 16 24 17 25 17 25 12 15 12 15 2 3 2 3 4 19 4 19 20 26 20 26 1 21 1 21 17 27 17 27 16 28 16 28 21 29 21 29 14 28 14 28 20 30 20 30 19 30 19 -0.1172 180.105 -0.0227 179.9796 -0.0312 179.9793 -0.0485 -121.5306 121.3973 179.9331 58.451 -58.621 -179.9518 0.0462 0.0636 -179.9384 179.9723 -0.0332 -0.0476 179.947 0.0347 -179.9822 120.6025 -59.4144 -120.4772 59.5059 179.9742 -0.0388 -0.0238 179.9632 -0.0082 -179.9965 -179.9931 0.0185 -179.9938 0.0 -0.0121 179.9817 -179.9993 -0.0102 -0.0138 179.9754 -0.0004 -179.9693 -179.995 0.0361 0.3178 -179.4362 -179.6878 0.5582 0.0426 -179.9678 -179.9867 0.0028 179.9531 -0.0603 -0.0156 179.9711 0.0288 -180.0019 -179.9612 0.008 0.0018 -179.9902 -179.9921 0.0159 0.0032 179.9975 -179.9857 0.0086 0.018 -179.9917 -179.9686 0.0217 0.0026 -179.9917 179.9947 0.0003 179.9632 -0.0291 -0.0062 -179.9985 -0.0069 179.9853 -179.9973 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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 0 285.64039999999983 AuxInfo=1/0/N:16,17,20,13,14,15,21,6,8,9,11,5,19,10,7,12,18,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:31ClOO1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4s5;s6;s7s8;s5;s10;s4s11;s8;s9;s11;s13;s14s16;s2s3s10;s1s12;s15;s19s20;s6;s6;s13;s14;s15;s16;s17;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.546963 0.000000 7.023969 2.223133 0.000000 2.929921 5.044223 5.228889 0.000000 5.262759 2.712718 3.642335 2.464504 0.000000 6.599876 2.628004 4.349405 3.689530 1.502658 0.000000 4.242293 4.187106 4.897355 1.314865 1.474392 2.427412 0.000000 6.506127 4.137689 5.766483 3.631046 2.371587 1.509746 2.351521 0.000000 5.232505 4.839632 6.020876 2.507914 2.378853 2.417275 1.471543 1.427084 0.000000 5.184995 2.369168 2.447257 2.882865 1.368057 2.617104 2.454011 3.725330 3.667540 0.000000 4.037708 3.720449 3.011834 2.488523 2.421263 3.884564 2.778615 4.709035 4.229871 1.451988 0.000000 2.716599 4.837849 4.430944 1.398338 2.773879 4.246281 2.312932 4.618997 3.734421 2.470948 1.429299 0.000000 7.671959 5.114999 6.960626 4.887051 3.733093 2.611475 3.664905 1.384570 2.439630 5.065728 6.092724 5.965854 0.000000 5.389317 6.220755 7.373645 3.184497 3.741854 3.732917 2.595166 2.451334 1.386958 4.978494 5.343182 4.565305 2.845024 0.000000 4.515305 4.343823 2.852201 3.757939 3.746513 5.134756 4.197192 6.088282 5.652164 2.530888 1.422515 2.451079 7.466562 6.744443 0.000000 7.765925 6.439516 8.162682 5.250778 4.711117 3.851357 4.225639 2.397944 2.774382 6.078864 6.907692 6.508802 1.408099 2.435903 8.322565 0.000000 6.761368 6.902682 8.341005 4.566860 4.717337 4.283170 3.820362 2.788368 2.395789 6.046031 6.598947 5.929695 2.442513 1.406329 8.016933 1.395242 0.000000 6.532613 1.384924 1.210381 4.362148 2.488765 3.144682 3.834401 4.556467 4.861422 1.479310 2.537261 3.829056 5.756018 6.230453 2.973706 6.952351 7.152562 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3.841122 2.822712 2.422010 6.107024 6.633465 5.908509 2.469069 1.412123 8.057035 1.420045 0.000000 6.680411 1.408082 1.256317 4.398325 2.526111 3.213038 3.845642 4.628714 4.901174 1.494207 2.568605 3.883199 5.862833 6.287711 3.024579 7.056884 7.237050 0.000000 1.813021 6.219381 5.404783 2.421628 4.240049 5.721804 3.631404 5.976607 4.920961 3.810719 2.487753 1.436888 7.294908 5.476524 2.824590 7.676461 6.887942 5.055740 0.000000 4.093496 5.814704 4.179381 4.228374 4.919231 6.406175 5.017845 7.169549 6.479187 3.825627 2.461137 2.847307 8.572942 7.375622 1.398085 9.267643 8.743591 4.422433 2.425778 0.000000 2.765046 6.606380 5.310349 3.711908 5.113865 6.635309 4.796738 7.108797 6.173619 4.336172 2.872865 2.477413 8.472406 6.831585 2.460846 8.961205 8.239205 5.289471 1.392293 1.424517 0.000000 7.358949 2.511230 4.434249 4.421836 2.183715 1.105489 3.185689 2.201716 3.192064 3.045837 4.383996 4.882708 3.032220 4.469203 5.541682 4.339007 4.917609 3.247482 6.301599 6.786441 7.128070 0.000000 7.356837 2.509563 4.439897 4.420160 2.183188 1.105469 3.184397 2.201548 3.191125 3.046064 4.383460 4.881244 3.032518 4.468375 5.541314 4.339004 4.917152 3.249278 6.299785 6.785439 7.126467 1.755789 0.000000 8.701171 5.230074 7.302962 5.817489 4.331273 2.951196 4.528780 2.183880 3.452193 5.616004 6.786654 6.803590 1.095824 3.962884 8.124330 2.185175 3.460377 6.074326 8.158516 9.237155 9.267404 3.081179 3.081957 0.000000 4.575013 6.985383 7.836713 2.970458 4.275963 4.594951 2.911789 3.461496 2.177456 5.363211 5.409675 4.334769 3.961264 1.094303 6.740081 3.461106 2.194608 6.751596 5.025344 7.150896 6.415038 5.319354 5.318411 5.057069 0.000000 5.727723 4.063787 2.087391 4.674132 4.177061 5.431809 4.896414 6.568682 6.308176 2.792010 2.180641 3.475635 7.943558 7.498163 1.090340 8.915835 8.723806 2.674131 3.914873 2.162047 3.446926 5.625703 5.626124 8.382732 7.589743 0.000000 8.785718 7.430031 9.272227 6.347909 5.796642 4.814193 5.344424 3.423162 3.895602 7.197108 8.052500 7.616555 2.178427 3.445842 9.477645 1.095854 2.178591 8.015950 8.760915 10.361539 10.053142 5.153385 5.153626 2.511190 4.361576 9.968460 0.000000 7.090855 8.123943 9.498978 5.297815 5.788885 5.424064 4.768228 3.917954 3.420624 7.114686 7.533588 6.678590 3.454344 2.176674 8.939570 2.179094 1.095395 8.292732 7.519303 9.525771 8.899735 5.997431 5.996986 4.355100 2.534132 9.663975 2.497781 0.000000 4.942406 6.474865 4.569968 5.322992 5.903165 7.357488 6.093365 8.202031 7.558786 4.714024 3.450521 3.942223 9.608030 8.470312 2.160592 10.340291 9.836359 5.066926 3.412482 1.094949 2.177363 7.680993 7.680120 10.234011 8.238518 2.487291 11.432511 10.620576 0.000000 2.885649 7.690299 6.306761 4.581805 6.176678 7.694811 5.758033 8.094053 7.079148 5.429652 3.966414 3.465303 9.434412 7.608342 3.450666 9.836675 9.020248 6.359586 2.160669 2.196116 1.093555 8.196550 8.194756 10.267251 7.075445 4.348848 10.920021 9.599483 2.516382 0.000000 8.564633 0.996277 2.322796 6.057681 3.763983 3.646207 5.215288 5.163753 5.900461 3.263463 4.509585 5.756244 6.085028 7.306260 4.908180 7.449248 7.975559 1.953272 6.990018 6.299404 7.235327 3.318475 3.319428 5.939462 7.981060 4.347513 8.245964 9.069701 6.828818 8.298056 0.000000 0.3767568 0.2337269 0.1443716 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9892 LenP2D= 32178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1317.56700512291 -1317.56310560257 0.003899520340 -1317.76249620891 -0.199390606332 -1317.16327746831 0.599218740601 -1317.84046726653 -0.677189798222 -1317.89116414169 -0.050696875160 -1317.89329426830 -0.002130126617 -1317.89339757748 -0.000103309176 -1317.89344169235 -0.000044114867 -1317.89345003406 -0.000008341710 -1317.89345126216 -0.000001228101 -1317.89345722131 -0.000005959148 -1317.89345435000 0.000002871308 -1317.89345776182 -0.000003411824 -1317.89345785916 -0.000000097342 -1317.89345786171 -0.000000002549 -1317.89345786200 -0.000000000283 -1317.89345786205 -0.000000000055 -1317.89345786202 0.000000000029 -1317.89345786 19 1.313430918044e+03 -6.393638938487e+03 2.111747875397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.73774615e-01 1.25568945e+00 6.75075603e-02 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012831695 -0.044342149 -0.001907713 -0.025307973 0.013545895 0.000979488 0.069167160 0.020129492 0.000023125 0.016980399 -0.014657224 -0.000871976 -0.020848813 -0.014074629 -0.000377450 -0.005557657 0.008977847 0.000514645 -0.009723987 0.027897917 0.001408286 0.012817459 -0.004440083 -0.000381047 0.011256255 0.013321571 0.000485515 0.019904530 0.000587122 -0.000258122 0.004635906 0.007543647 0.000302597 -0.013444939 -0.011756663 -0.000379887 -0.007835596 0.002724872 0.000225341 -0.003855991 -0.014409131 -0.000626718 0.000037809 0.021027944 0.000978628 -0.012157753 0.009089104 0.000595762 0.001117212 -0.014701471 -0.000698008 -0.046467639 -0.011438545 0.000055081 -0.000674821 0.028014968 0.001343760 0.010998461 -0.009429620 -0.000590360 0.015396122 0.002768006 -0.000073794 0.000155164 -0.002358245 0.003118917 0.000077963 -0.002070047 -0.003352237 -0.002381704 0.005421776 0.000289841 0.001108971 -0.002162876 -0.000121618 -0.001858367 -0.004849023 -0.000207059 -0.004057386 -0.000236492 0.000036348 -0.003048603 -0.003007109 -0.000100530 0.002170633 0.001187875 0.000030944 0.000203757 -0.002789896 -0.000129171 0.004025120 -0.005514835 -0.000312591 0.069167160 0.013305785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.90757702701 -1317.90759730044 -0.000020273422 -1317.90759734871 -0.000000048274 -1317.90759737335 -0.000000024638 -1317.90759746289 -0.000000089546 -1317.90759746923 -0.000000006339 -1317.90759746953 -0.000000000296 -1317.90759746956 -0.000000000033 -1317.90759746955 0.000000000007 -1317.90759747 9 1.312466349099e+03 -6.353855543331e+03 2.092398662708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.699223 -18.825784 -18.782437 -14.014164 -10.057624 -9.970940 -9.964466 -9.959610 -9.958467 -9.949613 -9.948002 -9.926492 -9.925350 -9.924224 -9.923673 -9.919859 -9.918184 -9.916384 -9.914603 -9.913997 -9.913765 -9.178121 -7.004144 -6.990365 -6.989303 -1.033736 -0.949913 -0.890722 -0.816073 -0.797796 -0.779488 -0.757907 -0.732725 -0.698559 -0.678726 -0.670939 -0.647162 -0.631750 -0.590964 -0.576602 -0.552872 -0.536748 -0.531044 -0.497712 -0.487822 -0.461617 -0.443873 -0.440422 -0.428337 -0.424829 -0.416888 -0.408373 -0.404441 -0.403564 -0.388436 -0.384946 -0.380711 -0.376047 -0.372951 -0.348281 -0.337356 -0.336062 -0.333302 -0.322353 -0.319042 -0.304608 -0.304016 -0.289956 -0.268945 -0.263655 -0.260091 -0.249535 -0.231717 -0.223986 -0.216192 -0.209095 -0.125164 -0.076238 -0.059405 -0.046166 -0.035373 -0.010977 0.003668 0.027143 0.034877 0.086002 0.094115 0.096183 0.109948 0.113143 0.122467 0.129691 0.131523 0.133312 0.140855 0.149159 0.154042 0.168852 0.171212 0.176162 0.192462 0.199478 0.205974 0.216335 0.216742 0.222431 0.235025 0.240331 0.245438 0.248472 0.256881 0.260446 0.267510 0.272822 0.278225 0.291516 0.293323 0.300201 0.303818 0.308381 0.316175 0.326888 0.334108 0.337625 0.342895 0.351985 0.353614 0.356241 0.358413 0.360544 0.371422 0.382803 0.384146 0.387534 0.396954 0.398567 0.403473 0.406421 0.408813 0.413935 0.425093 0.436291 0.438159 0.448065 0.455027 0.470838 0.479608 0.481027 0.496053 0.497865 0.519809 0.525096 0.532407 0.542825 0.556755 0.562903 0.567599 0.568767 0.600975 0.607467 0.611862 0.623330 0.648281 0.648962 0.649793 0.665342 0.676371 0.683556 0.690159 0.701984 0.706075 0.737876 0.738037 0.766415 0.788146 0.788739 0.806159 0.825100 0.841335 0.863034 0.901653 0.904368 0.913951 0.927659 0.938993 0.952888 0.973991 0.980830 0.985059 0.998899 1.012399 1.032148 1.063279 1.082017 1.120857 1.133462 1.137577 1.153480 1.161497 1.193252 1.200164 1.222606 1.232615 1.254178 1.266344 1.305389 1.337232 1.434047 1.448867 1.478374 1.510006 1.646712 1.746169 5.883053 5.917998 5.926258 8.866250 22.249455 22.427519 22.464993 22.509788 22.544852 22.556645 22.574721 22.610078 22.628319 22.643988 22.681240 22.688575 22.701862 22.731437 22.765836 22.787881 22.801309 31.560230 41.458130 41.537671 217.773680 137.016863 29.115902 29.116692 22.044827 15.956126 15.954719 15.953210 15.953326 15.951263 15.952460 15.953849 15.954123 15.952907 15.955162 15.955046 15.951287 15.956148 15.954596 15.955704 15.954838 15.953407 21.398323 20.478882 20.497407 20.498444 2.497425 2.853099 1.801954 1.636357 1.820702 1.803633 1.953716 1.684876 1.660174 1.737690 1.951640 1.703017 1.667731 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00969 1.09307 0.91856 1.80231 1.78297 1.80211 0.22713 0.22890 0.22783 0.92021 0.67129 0.91009 0.92858 0.58535 0.96907 1.13237 0.85936 0.95244 0.90004 1.17183 1.00613 1.26618 0.39333 0.23701 0.52119 1.13253 0.85915 0.97404 0.86752 1.08688 1.26737 1.02228 0.25130 0.41308 0.38421 1.15975 0.83023 0.88744 0.76701 0.93893 1.15584 0.82910 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1.17442 0.81414 0.75502 0.52884 0.92116 0.92712 0.75456 0.02459 0.08328 0.24730 1.17464 0.81371 0.80153 0.26669 0.81397 0.89365 0.72840 0.06671 0.14156 0.17666 1.17448 0.81379 0.74005 0.74815 0.94471 0.77002 0.82136 0.03971 -0.04277 0.25011 1.17441 0.81408 0.75452 0.54560 0.94949 0.90859 0.74667 0.15071 -0.04088 0.24292 1.17438 0.81403 0.75320 0.55353 0.91786 0.93606 0.76386 0.04129 0.08392 0.22709 0.50278 0.23280 0.50276 0.23246 0.51599 0.23557 0.51222 0.20725 0.50692 0.18715 0.51560 0.25585 0.51542 0.25163 0.51460 0.24888 0.51119 0.22946 0.46960 0.14143 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 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.019808 -0.439869 -0.258341 0.072446 0.207851 -0.616979 -0.346687 0.360891 0.251486 0.058536 0.312661 0.044103 -0.430589 -0.408781 -0.391796 -0.226691 -0.230424 0.122491 -0.259603 -0.246101 -0.265219 0.264414 0.264780 0.248439 0.280534 0.305926 0.228547 0.232946 0.236514 0.259348 0.388973 0.00000 -6.61259339e-01 1.28363439e+00 7.26609658e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6808 3.2627 0.1847 3.6748 -108.3861 -119.9242 -130.5634 -5.1914 -0.5104 0.7058 11.2384 -0.2996 -10.9388 -5.1914 -0.5104 0.7058 -61.8807 148.1024 -5.5093 -54.5897 -16.3376 -3.0146 -11.1089 32.8929 1.4829 -1.3758 -4978.4612 -2964.9492 -153.5975 49.1635 23.0451 178.8569 -53.4779 46.8605 -74.3336 -1493.5607 -1093.8991 -586.4267 -17.5940 14.1929 54.6106 0 -1317.9075975 6.85E-9 7.904E-5 8.3555117,-0.2227801,-8.1327316,-3.8596724,-0.3794846,0.5247356 C01 [X(C17H10Cl1N1O2)] -0.6612593 1.2836344 0.072661 @ -0.000021578 -0.000084909 -0.000001510 -0.000175635 -0.000035636 0.000161634 0.000262253 -0.000101510 0.000168334 -0.000006202 0.000022963 0.000015202 -0.000058017 -0.000027717 0.000006668 -0.000006277 0.000012825 -0.000007545 -0.000013652 0.000019974 -0.000024620 0.000019313 -0.000005704 0.000007377 0.000065247 0.000052858 0.000002851 -0.000036170 -0.000082334 0.000139059 -0.000006200 -0.000009087 0.000018984 0.000012427 0.000089003 -0.000010653 0.000010078 0.000014440 0.000000138 0.000052818 -0.000042909 -0.000000726 -0.000024672 0.000110629 0.000026654 -0.000058496 -0.000009666 0.000001464 -0.000028845 -0.000034105 0.000000095 -0.000045059 0.000212040 -0.000501409 -0.000031315 -0.000123566 -0.000002898 0.000032266 -0.000022068 -0.000001193 0.000071992 0.000072363 0.000001601 0.000005112 0.000002683 0.000010886 -0.000002367 0.000008264 -0.000003586 -0.000028228 0.000026124 0.000000878 -0.000007490 -0.000022013 0.000001484 -0.000005271 0.000026167 -0.000011530 -0.000018346 0.000007412 0.000001647 0.000004749 -0.000032423 0.000001082 0.000008686 0.000005249 0.000000439 0.000025157 -0.000008678 0.000000442 0.000003725 -0.000040668 -0.000001248 285.64039999999983 AuxInfo=1/0/N:16,17,20,13,14,15,21,6,8,9,11,5,19,10,7,12,18,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:31ClOO1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4s5;s6;s7s8;s5;s10;s4s11;s8;s9;s11;s13;s14s16;s2s3s10;s1s12;s15;s19s20;s6;s6;s13;s14;s15;s16;s17;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000288895 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:16,17,20,13,14,15,21,6,8,9,11,5,19,10,7,12,18,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:31ClOO1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4s5;s6;s7s8;s5;s10;s4s11;s8;s9;s11;s13;s14s16;s2s3s10;s1s12;s15;s19s20;s6;s6;s13;s14;s15;s16;s17;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24308.inp" -scrdir="/scratch/" chk=000288895-Freq.chk nprocshared=4 mem=3GB #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 000288895 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000475 0.000089 0.037540 0.005542 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.819918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.0829094818 238 556 238 76 76 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 31 31 31 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 0 285.64039999999983 AuxInfo=1/0/N:16,17,20,13,14,15,21,6,8,9,11,5,19,10,7,12,18,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:31ClOO1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4s5;s6;s7s8;s5;s10;s4s11;s8;s9;s11;s13;s14s16;s2s3s10;s1s12;s15;s19s20;s6;s6;s13;s14;s15;s16;s17;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.717986 0.000000 7.155856 2.298683 0.000000 2.998779 5.112571 5.265762 0.000000 5.369487 2.774056 3.710679 2.480143 0.000000 6.703268 2.716853 4.467305 3.714071 1.522193 0.000000 4.334891 4.226317 4.928510 1.340433 1.452300 2.416774 0.000000 6.558853 4.240358 5.881903 3.638627 2.392335 1.523540 2.345602 0.000000 5.261430 4.913668 6.088155 2.501220 2.379454 2.419654 1.469390 1.422758 0.000000 5.307953 2.419509 2.473716 2.904120 1.402794 2.678153 2.457595 3.783735 3.695331 0.000000 4.160872 3.782534 3.021772 2.505295 2.460202 3.946692 2.793880 4.759710 4.250418 1.464546 0.000000 2.808390 4.918820 4.474157 1.382539 2.803204 4.288897 2.320226 4.635935 3.722544 2.502476 1.462259 0.000000 7.710987 5.253577 7.117805 4.903808 3.778435 2.650777 3.678689 1.406316 2.451183 5.151913 6.165902 5.995031 0.000000 5.343116 6.322109 7.451997 3.160061 3.761691 3.764218 2.611439 2.473866 1.411474 5.016728 5.358625 4.530767 2.867120 0.000000 4.637516 4.419557 2.857855 3.777626 3.800646 5.217901 4.221676 6.155245 5.681674 2.557362 1.432051 2.487376 7.558389 6.762896 0.000000 7.762067 6.581420 8.310666 5.259723 4.758270 3.897474 4.249967 2.428944 2.799805 6.161060 6.970839 6.521226 1.417422 2.459624 8.398785 0.000000 6.705039 7.032734 8.455630 4.551636 4.753517 4.329542 3.841122 2.822711 2.422009 6.107024 6.633465 5.908508 2.469069 1.412123 8.057035 1.420045 0.000000 6.680412 1.408082 1.256318 4.398325 2.526111 3.213037 3.845642 4.628714 4.901174 1.494207 2.568605 3.883199 5.862833 6.287711 3.024579 7.056884 7.237049 0.000000 1.813021 6.219381 5.404783 2.421629 4.240050 5.721804 3.631405 5.976607 4.920962 3.810719 2.487753 1.436889 7.294909 5.476524 2.824591 7.676461 6.887942 5.055741 0.000000 4.093496 5.814704 4.179381 4.228374 4.919231 6.406175 5.017846 7.169549 6.479188 3.825628 2.461137 2.847308 8.572943 7.375622 1.398086 9.267643 8.743590 4.422434 2.425778 0.000000 2.765047 6.606379 5.310349 3.711908 5.113865 6.635308 4.796738 7.108797 6.173620 4.336172 2.872865 2.477413 8.472407 6.831584 2.460846 8.961205 8.239205 5.289471 1.392293 1.424516 0.000000 7.358949 2.511230 4.434249 4.421836 2.183715 1.105489 3.185688 2.201716 3.192063 3.045836 4.383996 4.882708 3.032220 4.469203 5.541682 4.339007 4.917609 3.247482 6.301599 6.786441 7.128069 0.000000 7.356837 2.509563 4.439897 4.420160 2.183188 1.105468 3.184397 2.201547 3.191125 3.046064 4.383460 4.881244 3.032518 4.468375 5.541314 4.339004 4.917152 3.249278 6.299786 6.785440 7.126467 1.755789 0.000000 8.701171 5.230074 7.302962 5.817489 4.331273 2.951196 4.528780 2.183881 3.452193 5.616004 6.786654 6.803590 1.095823 3.962885 8.124330 2.185176 3.460377 6.074326 8.158517 9.237155 9.267404 3.081179 3.081956 0.000000 4.575012 6.985383 7.836713 2.970458 4.275963 4.594951 2.911789 3.461496 2.177456 5.363211 5.409675 4.334769 3.961265 1.094303 6.740081 3.461106 2.194608 6.751596 5.025343 7.150896 6.415038 5.319354 5.318411 5.057069 0.000000 5.727723 4.063787 2.087391 4.674132 4.177062 5.431809 4.896414 6.568682 6.308176 2.792010 2.180640 3.475635 7.943558 7.498163 1.090339 8.915834 8.723805 2.674132 3.914872 2.162047 3.446925 5.625703 5.626124 8.382732 7.589743 0.000000 8.785718 7.430031 9.272227 6.347909 5.796641 4.814193 5.344424 3.423162 3.895602 7.197107 8.052500 7.616555 2.178427 3.445843 9.477645 1.095854 2.178591 8.015950 8.760915 10.361540 10.053142 5.153385 5.153626 2.511190 4.361576 9.968460 0.000000 7.090854 8.123943 9.498979 5.297815 5.788884 5.424064 4.768228 3.917954 3.420623 7.114686 7.533588 6.678590 3.454345 2.176675 8.939570 2.179094 1.095395 8.292732 7.519303 9.525770 8.899735 5.997431 5.996986 4.355101 2.534132 9.663975 2.497781 0.000000 4.942407 6.474864 4.569968 5.322993 5.903165 7.357488 6.093365 8.202031 7.558786 4.714024 3.450521 3.942224 9.608030 8.470312 2.160592 10.340291 9.836359 5.066926 3.412483 1.094950 2.177363 7.680993 7.680120 10.234011 8.238519 2.487291 11.432511 10.620576 0.000000 2.885649 7.690298 6.306761 4.581805 6.176678 7.694810 5.758033 8.094052 7.079148 5.429653 3.966414 3.465303 9.434412 7.608341 3.450666 9.836674 9.020247 6.359586 2.160668 2.196116 1.093556 8.196550 8.194756 10.267251 7.075445 4.348848 10.920021 9.599482 2.516383 0.000000 8.564633 0.996278 2.322796 6.057681 3.763983 3.646207 5.215289 5.163753 5.900462 3.263463 4.509585 5.756244 6.085028 7.306261 4.908180 7.449249 7.975559 1.953272 6.990019 6.299404 7.235327 3.318476 3.319428 5.939462 7.981061 4.347514 8.245965 9.069701 6.828818 8.298056 0.000000 C17H10ClNO2 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 0 285.64039999999983 AuxInfo=1/0/N:16,17,20,13,14,15,21,6,8,9,11,5,19,10,7,12,18,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:31ClOO1N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4s5;s6;s7s8;s5;s10;s4s11;s8;s9;s11;s13;s14s16;s2s3s10;s1s12;s15;s19s20;s6;s6;s13;s14;s15;s16;s17;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767568 0.2337269 0.1443716 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= 11325 NPrTT= 58440 LenC2= 9892 LenP2D= 32178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1317.59627082383 -1317.54421741986 0.052053403972 -1317.75158970450 -0.207372284640 -1317.74935854674 0.002231157759 -1317.88981919000 -0.140460643257 -1317.90570201765 -0.015882827650 -1317.90713753622 -0.001435518574 -1317.90747972509 -0.000342188866 -1317.90750366574 -0.000023940652 -1317.90750648893 -0.000002823190 -1317.90760320376 -0.000096714832 -1317.90760916033 -0.000005956566 -1317.90760410764 0.000005052693 -1317.90760992479 -0.000005817154 -1317.90761011996 -0.000000195173 -1317.90761012190 -0.000000001934 -1317.90761012212 -0.000000000220 -1317.90761012214 -0.000000000020 -1317.90761012212 0.000000000015 -1317.90761012 19 1.312466338178e+03 -6.353855270882e+03 2.092398413100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 1.21D+03 1.85D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 2.63D+02 2.92D+00. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 1.70D+00 2.08D-01. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 1.78D-03 3.79D-03. 83 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 4.89D-07 5.99D-05. 23 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 5.63D-11 6.62D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 1.19D-14 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.246 6.096 249.143 -0.033 0.014 79.005 735.316 7.742 542.009 -0.280 -0.041 123.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3432.900S 2018-04-14T01:38:35.000+02:00 -100.69924 -18.82579 -18.78244 -14.01416 -10.05763 -9.97094 -9.96447 -9.95961 -9.95846 -9.94962 -9.94800 -9.92650 -9.92534 -9.92423 -9.92367 -9.91986 -9.91818 -9.91638 -9.91460 -9.91399 -9.91377 -9.17813 -7.00416 -6.99038 -6.98932 -1.03374 -0.94992 -0.89072 -0.81607 -0.79780 -0.77949 -0.75791 -0.73273 -0.69856 -0.67873 -0.67094 -0.64716 -0.63175 -0.59096 -0.57660 -0.55287 -0.53675 -0.53104 -0.49771 -0.48782 -0.46162 -0.44387 -0.44042 -0.42834 -0.42483 -0.41689 -0.40837 -0.40444 -0.40356 -0.38844 -0.38495 -0.38071 -0.37605 -0.37295 -0.34828 -0.33736 -0.33606 -0.33330 -0.32235 -0.31904 -0.30461 -0.30401 -0.28996 -0.26895 -0.26367 -0.26009 -0.24954 -0.23171 -0.22399 -0.21619 -0.20910 -0.12516 -0.07624 -0.05941 -0.04616 -0.03537 -0.01098 0.00367 0.02714 0.03487 0.08601 0.09411 0.09618 0.10995 0.11315 0.12247 0.12970 0.13153 0.13331 0.14086 0.14918 0.15404 0.16886 0.17120 0.17618 0.19246 0.19950 0.20597 0.21631 0.21674 0.22241 0.23501 0.24035 0.24544 0.24847 0.25692 0.26045 0.26750 0.27281 0.27823 0.29151 0.29339 0.30023 0.30385 0.30837 0.31616 0.32690 0.33411 0.33761 0.34289 0.35199 0.35361 0.35624 0.35842 0.36057 0.37142 0.38280 0.38414 0.38755 0.39696 0.39857 0.40347 0.40643 0.40881 0.41394 0.42506 0.43627 0.43815 0.44809 0.45500 0.47083 0.47960 0.48100 0.49604 0.49788 0.51982 0.52506 0.53241 0.54281 0.55674 0.56289 0.56761 0.56880 0.60097 0.60747 0.61186 0.62334 0.64828 0.64897 0.64979 0.66533 0.67638 0.68353 0.69015 0.70198 0.70607 0.73787 0.73803 0.76640 0.78813 0.78872 0.80613 0.82509 0.84132 0.86301 0.90162 0.90434 0.91392 0.92766 0.93900 0.95288 0.97399 0.98082 0.98508 0.99894 1.01242 1.03213 1.06324 1.08209 1.12086 1.13346 1.13755 1.15349 1.16149 1.19326 1.20010 1.22263 1.23259 1.25414 1.26634 1.30544 1.33722 1.43405 1.44886 1.47838 1.51001 1.64672 1.74616 5.88303 5.91798 5.92627 8.86625 22.24946 22.42752 22.46499 22.50979 22.54485 22.55664 22.57472 22.61008 22.62832 22.64399 22.68124 22.68858 22.70187 22.73144 22.76584 22.78788 22.80131 31.56024 41.45813 41.53767 217.77366 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 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.019968 -0.439803 -0.258340 0.072496 0.207476 -0.616960 -0.346721 0.360904 0.251646 0.058684 0.312373 0.044372 -0.430618 -0.408768 -0.391752 -0.226695 -0.230377 0.122427 -0.259329 -0.246103 -0.265329 0.264431 0.264808 0.248435 0.280521 0.305871 0.228543 0.232937 0.236501 0.259355 0.388982 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 17 18 19 20 21 Cl O O N C C C C C C C C C C C C C C C C C -0.019968 -0.050821 -0.258340 0.072496 0.207476 -0.087721 -0.346721 0.360904 0.251646 0.058684 0.312373 0.044372 -0.182183 -0.128246 -0.085880 0.001848 0.002560 0.122427 -0.259329 -0.009602 -0.005974 0.00000 -8.38552846e-01 1.17780282e+00 4.61077357e-03 3.55246001e+02 6.09622542e+00 2.49142709e+02 -3.26661830e-02 1.43152102e-02 7.90050341e+01 -3.6214 -3.3579 -0.0019 -0.0019 -0.0015 3.8524 15.5160 49.3950 72.7445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3913 49.3897 72.7442 79.2663 114.8863 166.7119 181.7727 185.3377 222.7832 234.5158 290.4787 307.1206 326.5132 333.0140 363.2872 394.9144 426.6012 443.0460 460.9005 490.4505 505.4378 553.2520 557.0629 580.1764 589.0175 612.2724 624.8388 650.3360 685.5572 708.9596 735.2789 744.5895 748.1273 777.3024 796.8415 804.5295 826.1456 836.0422 861.5711 882.4009 922.6805 938.3521 939.2463 972.2033 997.4022 998.3522 1005.1674 1022.5979 1062.7372 1083.0573 1099.2640 1141.3281 1142.8283 1168.3033 1182.4891 1196.0695 1207.5896 1211.8039 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