Gaussian 09 GINC-KIMIK2019 CBGUSER 000247105 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.6510999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10723.inp" -scrdir="/scratch/" chk=000247105.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 000247105 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 16 16 14 12 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 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 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 3 0 0 2 0 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 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 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 R35 R36 R37 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 6 11 14 5 7 14 6 9 12 11 13 9 10 15 23 12 16 17 24 18 25 22 20 26 21 27 19 28 19 29 30 21 31 32 33 34 1.7713 1.3955 1.4007 1.2124 1.4384 1.4453 1.4226 1.445 1.3754 1.3702 1.4158 1.4 1.4327 1.4206 1.4295 1.092 1.4311 1.4291 1.3939 1.0895 1.4005 1.0958 1.5174 1.3738 1.0899 1.3738 1.0893 1.3997 1.0885 1.397 1.0901 1.0899 1.4241 1.0893 1.0897 1.1152 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 6 5 5 7 4 4 6 2 2 5 4 4 11 9 9 10 5 5 8 8 8 12 2 2 7 6 6 10 7 7 18 3 3 4 8 8 20 10 10 21 11 11 19 13 13 19 17 17 18 15 15 21 16 16 20 1 1 1 14 14 33 2 4 4 4 5 5 5 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 22 22 22 22 22 22 11 7 14 14 6 9 9 5 12 12 11 13 13 10 15 15 8 23 23 12 16 16 7 17 17 10 24 24 18 25 25 4 22 22 20 26 26 21 27 27 19 28 28 19 29 29 18 30 30 21 31 31 20 32 32 14 33 34 33 34 34 114.8974 114.6769 124.5598 120.0081 117.7635 123.5945 118.6069 121.4084 116.2572 122.3328 118.0045 123.4994 118.4886 119.9839 120.8877 119.1277 120.3469 121.3963 118.2561 119.3838 119.2851 121.3193 122.3126 115.4 122.2844 119.0466 120.6941 120.255 119.5399 120.1614 120.2867 120.1581 121.3318 118.4666 120.4181 118.7507 120.8312 120.3163 118.7347 120.9489 118.1706 120.0597 121.7693 121.0367 119.0866 119.8766 120.4602 119.4479 120.0908 120.3891 120.8104 118.8005 120.4605 120.7751 118.7644 108.2748 108.3154 109.4662 108.288 115.3243 106.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 11 11 6 6 7 7 14 14 5 5 14 14 5 5 7 7 4 4 9 9 4 4 6 6 2 2 5 5 4 4 13 13 4 4 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 12 12 2 2 7 7 7 7 25 25 3 3 3 4 4 4 8 8 26 26 10 10 27 27 11 11 28 28 13 13 29 29 15 15 31 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 6 6 11 11 5 5 5 5 7 7 7 7 14 14 14 14 6 6 6 6 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 21 21 21 21 5 12 7 17 6 9 6 9 11 13 11 13 3 22 3 22 2 12 2 12 8 23 8 23 10 24 10 24 2 17 2 17 18 25 18 25 5 23 5 23 12 16 12 16 20 26 20 26 6 24 6 24 21 27 21 27 19 28 19 28 19 29 19 29 1 33 34 1 33 34 21 31 21 31 20 32 20 32 18 30 18 30 17 30 17 30 16 32 16 32 -22.4003 157.1556 23.8917 -156.718 29.2104 -148.5982 -140.7888 41.4026 -28.0942 152.9174 142.3995 -36.5888 -169.0876 13.2755 21.4121 -156.2248 -4.0688 176.4026 173.852 -5.6766 -176.3164 4.0022 5.8924 -173.789 -178.1611 1.079 1.3902 -179.3697 1.496 -177.8526 -179.4639 1.1876 177.551 -1.1952 -1.4328 179.821 -2.1095 177.5818 177.5774 -2.7313 -2.2259 179.0091 178.0817 -0.6833 -179.1944 0.7784 0.4951 -179.5321 2.5252 -176.7183 -178.7356 2.0209 0.4196 -179.6707 -178.3208 1.5889 -179.3699 0.4163 0.0206 179.8069 0.5165 -179.3564 179.2611 -0.6118 70.9701 -46.2673 -166.0371 -111.4219 131.3406 11.5709 -0.0312 179.9766 179.9966 0.0044 0.0462 179.9616 -179.8614 0.054 -0.9771 179.404 179.2405 -0.3784 0.7234 -179.6601 -179.4047 0.2118 -0.2446 179.8384 179.7477 -0.1693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 11216 LenP2D= 36222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.01398 0.01611 0.01679 0.01708 0.01736 0.01779 0.01789 0.01822 0.01915 0.01945 0.01952 0.01963 0.02040 0.02074 0.02082 0.02088 0.02099 0.02100 0.02107 0.02115 0.02121 0.02133 0.02146 0.02165 0.02260 0.02312 0.02982 0.03941 0.05600 0.08399 0.14037 0.15655 0.15974 0.15999 0.16000 0.16000 0.16000 0.16003 0.16011 0.16042 0.16094 0.16221 0.20010 0.21908 0.22000 0.22119 0.22676 0.22717 0.23007 0.23620 0.23852 0.24115 0.24593 0.24703 0.24957 0.25014 0.26324 0.29232 0.31165 0.32031 0.32956 0.33638 0.34252 0.34657 0.34809 0.34823 0.34834 0.34860 0.34885 0.34898 0.34940 0.35205 0.37625 0.38056 0.38750 0.39141 0.39230 0.39960 0.40482 0.40753 0.41691 0.42113 0.44171 0.44732 0.45234 0.45625 0.46366 0.47277 0.47927 0.48362 0.49481 0.50589 0.51218 0.66958 0.88760 RFO step: Lambda=-1.49111062D-07. 1 2 0.00043455 0.00000017 0.00000066 0.00000066 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 R35 R36 R37 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 A57 A58 A59 A60 A61 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 D87 D88 D89 D90 3.58720 2.67463 2.68577 2.38800 2.73062 2.74337 2.67961 2.71887 2.63806 2.62367 2.68310 2.67234 2.70727 2.74041 2.70964 2.06896 2.70561 2.70871 2.65372 2.06798 2.66988 2.05900 2.88210 2.63969 2.07126 2.64026 2.07130 2.66801 2.06675 2.67168 2.06840 2.06880 2.70568 2.06962 2.07000 2.07518 2.07265 2.00986 2.00502 2.17487 2.09731 2.04664 2.16165 2.07450 2.09258 2.06670 2.12389 2.04004 2.16988 2.07313 2.08414 2.12005 2.07899 2.10971 2.09683 2.07648 2.07383 2.07723 2.13181 2.11031 2.04781 2.12501 2.09612 2.07827 2.10872 2.08972 2.08681 2.10618 2.13101 2.08592 2.06353 2.10492 2.07600 2.10226 2.10453 2.07735 2.10131 2.07748 2.07479 2.13091 2.10726 2.07979 2.09612 2.09315 2.08924 2.10074 2.09894 2.09767 2.08657 2.10175 2.09577 2.08566 1.93602 1.81778 1.84929 1.87741 2.01626 1.95741 -0.46923 2.66649 0.48537 -2.66718 0.58916 -2.52176 -2.43465 0.73762 -0.57635 2.58341 2.45315 -0.67028 -3.02073 0.20044 0.24448 -2.81754 -0.06437 3.08330 3.04814 -0.08737 -3.07700 0.04447 0.09573 -3.06599 -3.11565 0.01320 0.01995 -3.13439 0.03925 -3.09089 -3.11946 0.03359 3.09099 -0.01778 -0.03212 -3.14089 -0.03921 3.12227 3.10429 -0.01742 -0.02867 3.13945 3.11106 -0.00401 -3.14149 -0.00252 0.00200 3.14098 0.03771 -3.09092 -3.13128 0.02328 0.00289 -3.14097 -3.11126 0.02807 -3.13919 0.00545 -0.00866 3.13598 0.00668 -3.12865 3.11508 -0.02025 1.37618 -0.60135 -2.80251 -1.84287 2.46279 0.26163 0.00118 3.14080 -3.13775 0.00186 0.00028 3.14103 -3.13901 0.00174 -0.01756 3.13521 3.12088 -0.00953 0.01864 -3.13421 -3.12928 0.00107 -0.00237 3.14006 3.14119 0.00043 -0.00016 -0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00014 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 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 -0.00085 -0.00004 0.00001 0.00003 -0.00017 -0.00001 0.00008 -0.00003 0.00001 0.00003 -0.00002 -0.00006 -0.00005 0.00011 -0.00005 -0.00002 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00009 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001 0.00003 0.00000 0.00012 0.00009 -0.00003 -0.00010 0.00010 -0.00013 0.00003 0.00008 -0.00004 -0.00004 0.00005 -0.00007 0.00001 -0.00006 0.00009 -0.00003 0.00003 -0.00021 0.00018 0.00002 -0.00003 0.00001 0.00007 -0.00004 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00009 0.00011 -0.00002 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00042 0.00026 0.00028 -0.00030 -0.00053 -0.00002 0.00065 0.00056 -0.00087 -0.00072 -0.00040 -0.00031 -0.00016 -0.00007 0.00021 0.00029 0.00000 0.00007 0.00024 0.00013 0.00047 0.00037 -0.00004 0.00006 -0.00013 -0.00003 -0.00001 -0.00031 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0.00076 0.00074 -0.00014 -0.00012 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00029 -0.00001 0.00015 -0.00015 -0.00009 0.00022 -0.00014 0.00016 0.00004 0.00008 0.00001 0.00006 -0.00109 -0.00009 -0.00003 0.00007 -0.00006 0.00005 -0.00020 -0.00004 0.00007 0.00003 -0.00003 -0.00007 -0.00011 0.00013 -0.00009 -0.00001 -0.00006 -0.00007 0.00002 -0.00002 -0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 -0.00010 -0.00002 -0.00002 -0.00002 0.00008 0.00008 0.00004 0.00001 -0.00013 0.00009 -0.00004 -0.00005 0.00019 -0.00016 -0.00003 0.00009 -0.00015 0.00005 -0.00009 0.00014 -0.00005 0.00012 -0.00024 0.00013 0.00000 -0.00006 0.00006 0.00013 -0.00009 -0.00004 0.00005 -0.00008 0.00002 0.00001 -0.00004 0.00003 -0.00012 0.00004 0.00009 0.00007 0.00003 -0.00010 0.00007 0.00004 -0.00011 -0.00004 0.00002 0.00001 -0.00005 0.00008 -0.00003 0.00007 0.00000 -0.00007 -0.00002 -0.00011 0.00013 -0.00002 -0.00010 0.00013 0.00041 0.00018 0.00029 -0.00027 -0.00045 -0.00007 0.00076 0.00071 -0.00099 -0.00095 -0.00051 -0.00052 0.00026 0.00025 0.00031 0.00070 -0.00041 -0.00002 -0.00060 -0.00085 0.00020 -0.00005 -0.00005 0.00000 -0.00004 0.00002 -0.00012 0.00016 -0.00013 0.00015 0.00018 0.00010 0.00013 0.00005 0.00044 0.00040 0.00007 0.00003 -0.00023 -0.00035 0.00016 0.00005 0.00012 -0.00015 0.00022 -0.00005 0.00002 0.00002 -0.00008 -0.00008 0.00001 -0.00010 0.00011 0.00000 -0.00014 -0.00006 -0.00014 -0.00006 0.00003 0.00003 0.00003 0.00003 -0.00024 -0.00012 -0.00020 -0.00008 -0.00018 -0.00015 -0.00007 -0.00004 0.00023 -0.00004 0.00061 0.00047 0.00020 0.00085 -0.00009 -0.00006 0.00003 0.00005 0.00000 -0.00003 -0.00001 -0.00004 0.00019 -0.00007 0.00005 -0.00020 0.00001 0.00026 -0.00002 0.00023 0.00003 0.00006 0.00001 0.00004 3.58611 2.67454 2.68574 2.38807 2.73056 2.74342 2.67941 2.71883 2.63813 2.62370 2.68306 2.67227 2.70716 2.74054 2.70955 2.06896 2.70555 2.70864 2.65374 2.06796 2.66984 2.05903 2.88206 2.63969 2.07125 2.64026 2.07129 2.66799 2.06672 2.67164 2.06839 2.06880 2.70558 2.06960 2.06998 2.07516 2.07272 2.00994 2.00506 2.17488 2.09718 2.04673 2.16161 2.07445 2.09276 2.06654 2.12387 2.04013 2.16973 2.07318 2.08404 2.12019 2.07895 2.10983 2.09659 2.07660 2.07383 2.07717 2.13187 2.11044 2.04771 2.12497 2.09618 2.07819 2.10874 2.08974 2.08676 2.10622 2.13089 2.08597 2.06362 2.10499 2.07603 2.10216 2.10460 2.07739 2.10120 2.07745 2.07481 2.13093 2.10721 2.07987 2.09609 2.09322 2.08924 2.10067 2.09893 2.09756 2.08670 2.10173 2.09566 2.08579 1.93644 1.81796 1.84958 1.87714 2.01581 1.95735 -0.46846 2.66720 0.48438 -2.66813 0.58866 -2.52228 -2.43439 0.73787 -0.57604 2.58411 2.45273 -0.67031 -3.02132 0.19959 0.24468 -2.81759 -0.06442 3.08331 3.04810 -0.08736 -3.07711 0.04463 0.09559 -3.06584 -3.11548 0.01330 0.02007 -3.13434 0.03968 -3.09050 -3.11939 0.03361 3.09076 -0.01812 -0.03196 -3.14084 -0.03910 3.12212 3.10450 -0.01747 -0.02865 3.13946 3.11098 -0.00409 -3.14148 -0.00262 0.00212 3.14098 0.03757 -3.09098 -3.13142 0.02322 0.00292 -3.14093 -3.11123 0.02810 -3.13944 0.00533 -0.00886 3.13591 0.00650 -3.12880 3.11501 -0.02029 1.37641 -0.60138 -2.80190 -1.84239 2.46299 0.26248 0.00110 3.14073 -3.13773 0.00191 0.00028 3.14100 -3.13902 0.00170 -0.01737 3.13514 3.12094 -0.00974 0.01864 -3.13394 -3.12930 0.00130 -0.00234 3.14012 3.14119 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000020 0.001839 0.000435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.902425e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 6 11 14 5 7 14 6 9 12 11 13 9 10 15 23 12 16 17 24 18 25 22 20 26 21 27 19 28 19 29 30 21 31 32 33 34 1.8983 1.4154 1.4212 1.2637 1.445 1.4517 1.418 1.4388 1.396 1.3884 1.4198 1.4141 1.4326 1.4502 1.4339 1.0948 1.4317 1.4334 1.4043 1.0943 1.4128 1.0896 1.5251 1.3969 1.0961 1.3972 1.0961 1.4119 1.0937 1.4138 1.0946 1.0948 1.4318 1.0952 1.0954 1.0981 1.0968 -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 = -0.0001|-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 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 A57 A58 A59 A60 A61 6 5 5 7 4 4 6 2 2 5 4 4 11 9 9 10 5 5 8 8 8 12 2 2 7 6 6 10 7 7 18 3 3 4 8 8 20 10 10 21 11 11 19 13 13 19 17 17 18 15 15 21 16 16 20 1 1 1 14 14 33 2 4 4 4 5 5 5 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 22 22 22 22 22 22 11 7 14 14 6 9 9 5 12 12 11 13 13 10 15 15 8 23 23 12 16 16 7 17 17 10 24 24 18 25 25 4 22 22 20 26 26 21 27 27 19 28 28 19 29 29 18 30 30 21 31 31 20 32 32 14 33 34 33 34 34 115.1565 114.879 124.6107 120.1669 117.2639 123.8534 118.86 119.8958 118.4132 121.6901 116.8856 124.325 118.7814 119.4121 121.4701 119.1176 120.8774 120.1395 118.9733 118.8216 119.0164 122.1438 120.9119 117.3306 121.7543 120.099 119.076 120.8209 119.7323 119.5652 120.6754 122.0982 119.5146 118.2316 120.603 118.9461 120.4508 120.5804 119.0233 120.3961 119.0309 118.8765 122.0923 120.737 119.1631 120.0989 119.9288 119.7047 120.3633 120.2606 120.1877 119.5516 120.4215 120.0787 119.4998 110.926 104.1511 105.9564 107.5677 115.5232 112.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 11 11 6 6 7 7 14 14 5 5 14 14 5 5 7 7 4 4 9 9 4 4 6 6 2 2 5 5 4 4 13 13 4 4 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 12 12 2 2 7 7 7 7 25 25 3 3 3 4 4 4 8 8 26 26 10 10 27 27 11 11 28 28 13 13 29 29 15 15 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 6 6 11 11 5 5 5 5 7 7 7 7 14 14 14 14 6 6 6 6 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 21 21 21 5 12 7 17 6 9 6 9 11 13 11 13 3 22 3 22 2 12 2 12 8 23 8 23 10 24 10 24 2 17 2 17 18 25 18 25 5 23 5 23 12 16 12 16 20 26 20 26 6 24 6 24 21 27 21 27 19 28 19 28 19 29 19 29 1 33 34 1 33 34 21 31 21 31 20 32 20 32 18 30 18 30 17 30 17 30 16 32 16 -26.8848 152.7783 27.8098 -152.8183 33.7567 -144.4859 -139.495 42.2624 -33.0224 148.0182 140.5549 -38.4045 -173.0748 11.4842 14.0079 -161.4331 -3.688 176.6602 174.6456 -5.0062 -176.299 2.5481 5.4847 -175.6682 -178.5139 0.7561 1.1429 -179.5871 2.2487 -177.0951 -178.7319 1.9244 177.1006 -1.0186 -1.8404 -179.9596 -2.2468 178.8929 177.8625 -0.9979 -1.6427 179.877 178.2507 -0.2297 -179.9942 -0.1442 0.1148 179.9647 2.1603 -177.0967 -179.4091 1.3339 0.1657 -179.9642 -178.2619 1.6082 -179.8624 0.3123 -0.4962 179.6786 0.3829 -179.2583 178.4808 -1.1604 78.8494 -34.4546 -160.5718 -105.5884 141.1076 14.9904 0.0678 179.9544 -179.7798 0.1067 0.0162 179.968 -179.8521 0.0997 -1.0059 179.6344 178.8135 -0.5462 1.0678 -179.5768 -179.2944 0.061 -0.1359 179.912 179.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 297.6510999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264807 0.000000 3.173809 4.879271 0.000000 3.673830 2.844848 2.286227 0.000000 4.000377 2.477367 3.612519 1.438433 0.000000 5.387033 1.395522 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6.259953 6.778990 4.115521 4.914502 2.728822 0.000000 7.199760 2.609689 6.880402 4.606784 3.451998 2.145201 4.799652 3.482345 3.937683 2.202947 3.943133 1.094328 6.132364 5.805227 4.682828 2.768753 4.741361 6.672836 6.090095 4.947790 4.157984 6.052553 5.031894 0.000000 5.107835 4.635440 2.303717 2.781797 4.089914 4.867461 2.169676 6.321342 4.967816 6.862661 3.427915 6.204769 1.089576 2.858883 7.384744 8.279067 3.929890 2.180368 3.445964 8.681212 9.077647 4.351239 4.863499 6.906836 0.000000 4.150271 6.293911 6.490257 5.129883 4.115225 4.898340 6.355568 2.186012 2.724966 3.476233 6.843122 4.663176 7.343708 5.380130 1.096063 3.939235 8.159018 8.584394 8.951441 2.168974 3.450913 4.739207 2.489122 5.632960 7.308538 0.000000 7.889863 5.037815 8.567355 6.344736 4.937736 4.119490 6.899068 3.475487 4.671345 2.186436 6.306065 2.738882 8.235691 7.355604 3.939261 1.096085 7.205025 8.944781 8.498613 3.452211 2.168683 7.187513 5.622791 2.546386 8.846215 5.035319 0.000000 8.361116 2.602906 6.091016 4.603218 4.786447 3.929546 3.444972 6.670494 6.085341 6.090787 2.156742 4.726533 3.933573 5.764422 8.080562 7.128027 1.093678 3.451163 2.197767 8.850211 8.427200 6.908509 6.853211 4.538999 5.023029 8.669683 7.038162 0.000000 7.590160 5.314094 4.568124 4.695804 5.813521 6.071980 3.431941 8.107207 6.915102 8.308982 3.893325 7.350888 2.168247 5.123278 9.307892 9.652029 3.438682 1.094552 2.179207 10.485344 10.640215 6.644569 7.047522 7.753336 2.502227 9.401979 9.999275 4.362192 0.000000 8.932976 4.584709 6.067729 5.379319 6.094205 5.742650 3.931537 8.272288 7.372078 8.028410 3.419711 6.802169 3.448664 6.237012 9.620634 9.208339 2.173398 2.182212 1.094764 10.585038 10.398076 7.662598 7.854526 6.845458 4.351389 9.991297 9.279494 2.535528 2.516088 0.000000 6.548057 7.562904 8.806230 7.165240 5.895137 6.173867 8.265811 3.453290 4.662952 3.946494 8.420588 5.377601 9.393555 7.619415 2.165455 3.440082 9.648242 10.511202 10.634110 1.095196 2.190031 6.940631 4.820494 6.025829 9.525517 2.503050 4.348238 9.925968 11.408729 11.608260 0.000000 8.080710 7.075957 9.649059 7.632926 6.200100 5.881262 8.478563 3.943674 5.376222 3.452318 8.206987 4.668579 9.753935 8.400228 3.438229 2.164729 9.260093 10.658620 10.445762 2.189631 1.095396 7.917842 5.991339 4.868316 10.153499 4.347711 2.500759 9.258225 11.657989 11.308468 2.511336 0.000000 2.414244 5.508035 2.559851 3.328714 3.938651 5.010695 4.476093 5.234801 4.127978 6.056703 5.425716 5.948574 5.071617 2.131428 5.914904 7.290602 6.643725 6.355176 7.040270 7.148188 7.760365 1.098136 3.808884 6.839677 4.779615 5.679512 8.029961 7.434163 6.993307 8.075614 7.818585 8.783402 0.000000 2.439485 4.486541 3.332815 2.696729 2.611687 3.641643 4.081468 3.477722 2.552939 4.281954 4.777424 4.343745 5.078714 2.229470 4.220599 5.479495 6.145022 6.380932 6.835004 5.408071 5.948036 1.096798 2.496499 5.292124 5.042364 4.170298 6.249403 6.806065 7.207398 7.912144 6.154918 6.974650 1.821304 0.000000 0.3669513 0.2031929 0.1378128 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 11199 LenP2D= 36054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1356.74693369144 -1356.52574394934 0.221189742098 -1356.99133615445 -0.465592205103 -1357.04499904638 -0.053662891930 -1357.11299622584 -0.067997179463 -1357.11870885800 -0.005712632162 -1357.11999632515 -0.001287467149 -1357.12008502858 -0.000088703431 -1357.12009844719 -0.000013418610 -1357.12019302620 -0.000094579008 -1357.12019240922 0.000000616981 -1357.12019357752 -0.000001168304 -1357.12019374916 -0.000000171638 -1357.12019378682 -0.000000037656 -1357.12019379199 -0.000000005171 -1357.12019379204 -0.000000000050 -1357.12019379210 -0.000000000060 -1357.12019379209 0.000000000010 -1357.12019379 18 1.352422414043e+03 -6.793243948793e+03 2.278138246066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03663768e-01 -8.91579567e-01 2.15215765e-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 33 34 17 8 8 7 6 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 1 1 -0.017992305 0.035558646 -0.022624211 0.001115339 -0.000177760 0.005321318 0.063170294 0.034117301 -0.007019038 -0.006916272 -0.007135649 0.006115955 0.012382653 -0.009500553 0.004575759 0.001354163 0.005272195 0.000387833 -0.005695297 0.002573730 0.000242114 0.002512940 0.016184659 -0.005216638 -0.013759836 0.004273630 -0.004936553 -0.000362093 -0.016871799 0.006779074 0.002856351 -0.002561463 0.000790115 -0.016449754 0.002715240 -0.002008154 0.005756944 0.011695850 -0.006796903 -0.049363826 -0.034522440 0.007209945 0.013523109 0.007169707 -0.001824018 0.011793537 -0.007938033 0.003634907 0.003126899 -0.000832306 -0.000358899 0.009016239 0.004290632 -0.004238778 0.007852020 -0.010498392 -0.000138757 -0.015845460 -0.002895268 -0.000568701 -0.015288411 0.004509100 -0.002879710 0.004327662 -0.025786694 0.036173679 0.001583303 0.002226750 0.000519815 0.001808494 -0.002464284 0.000930724 -0.001537530 -0.005139233 0.001309905 0.000187599 0.004019192 -0.001262084 -0.000658639 -0.004197499 0.001442238 -0.002270952 -0.002226931 0.001290662 0.002748944 0.000866692 -0.001302832 0.002648844 -0.002374565 -0.000624714 -0.002899239 0.002768127 -0.001263826 -0.003273732 -0.002330283 0.000643170 -0.000091563 -0.002471635 -0.009242288 0.004639573 0.001683336 -0.005061112 0.063170294 0.012687614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1357.13490376322 -1357.13499240626 -0.000088643040 -1357.13499214648 0.000000259781 -1357.13503416512 -0.000042018641 -1357.13502918336 0.000004981763 -1357.13503512459 -0.000005941230 -1357.13503500782 0.000000116771 -1357.13503517691 -0.000000169092 -1357.13503517890 -0.000000001990 -1357.13503517913 -0.000000000233 -1357.13503517916 -0.000000000022 -1357.13503517913 0.000000000025 -1357.13503518 12 1.351451090598e+03 -6.757584763898e+03 2.260903316381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V -100.704092 -18.827072 -18.759565 -14.080486 -10.030209 -9.990122 -9.985195 -9.978320 -9.974726 -9.970115 -9.935624 -9.934009 -9.928655 -9.924715 -9.921519 -9.921097 -9.919770 -9.919387 -9.918932 -9.918779 -9.918306 -9.916016 -9.182515 -7.008739 -6.994529 -6.994213 -1.014310 -0.976192 -0.897549 -0.816647 -0.793763 -0.782041 -0.759758 -0.724518 -0.702748 -0.700278 -0.687232 -0.667402 -0.653730 -0.613809 -0.597211 -0.573740 -0.558396 -0.548538 -0.533286 -0.522907 -0.485820 -0.479123 -0.463992 -0.452236 -0.435078 -0.431345 -0.425550 -0.419085 -0.418100 -0.407934 -0.400955 -0.394973 -0.391906 -0.385919 -0.374129 -0.370175 -0.361931 -0.355426 -0.339247 -0.338550 -0.329443 -0.323021 -0.314276 -0.309269 -0.306391 -0.278569 -0.272047 -0.269524 -0.264850 -0.241874 -0.238115 -0.222332 -0.206594 -0.197686 -0.097391 -0.081824 -0.060328 -0.047706 -0.038027 -0.027372 -0.005376 0.026682 0.041261 0.078660 0.087639 0.097387 0.100210 0.104059 0.113570 0.121119 0.122739 0.126629 0.127809 0.129683 0.135651 0.139189 0.146093 0.152246 0.164035 0.172895 0.174271 0.186592 0.191810 0.207236 0.211491 0.224022 0.227224 0.229720 0.240890 0.245693 0.249548 0.257978 0.263962 0.266553 0.273025 0.280928 0.283585 0.291065 0.302015 0.305080 0.311113 0.321979 0.328177 0.331489 0.337758 0.340079 0.343777 0.352081 0.355123 0.357129 0.358495 0.362309 0.366192 0.375422 0.379336 0.380930 0.382425 0.385285 0.389418 0.400291 0.403990 0.409236 0.412574 0.419272 0.422529 0.430365 0.439899 0.444034 0.463076 0.469598 0.472870 0.476425 0.478487 0.492568 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0.56687 -0.43299 0.40274 0.34441 0.28945 0.30670 -2.33507 0.97816 -0.90167 -0.25850 -0.41725 -0.72560 0.18484 0.45015 -1.06457 0.65517 0.66670 -0.56969 -0.01368 0.01254 -0.30205 0.17901 0.02449 0.26417 0.12268 -0.07877 -0.13528 -0.07035 0.00925 -0.07928 -0.01129 -0.03073 -0.01546 -0.01191 0.01007 -0.01778 -0.04902 -0.10872 0.06142 -0.03951 -0.01661 -0.01698 -0.02542 0.00989 0.02317 -0.00674 0.00376 -0.01713 0.03107 0.01818 0.00322 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 0.74384 1.22402 0.97427 1.01195 1.08531 0.93024 1.79998 1.79197 1.79502 0.22800 0.22867 0.22830 0.88307 0.78021 0.82084 0.92511 0.77543 0.81859 1.13231 0.85935 0.94496 0.91578 0.97857 1.23598 1.22296 0.17228 0.39471 0.42129 1.13254 0.85915 0.97591 0.86558 1.06814 1.21890 1.08469 0.24020 0.39516 0.38570 1.15918 0.83102 0.81496 0.77490 0.95673 0.98343 1.14125 0.08906 0.12657 0.42214 1.17430 0.81398 0.75301 0.34805 0.83761 0.89885 0.86049 -0.06151 -0.05636 0.15749 1.17440 0.81380 0.76801 0.34609 0.84037 0.87498 0.83312 -0.05077 0.06093 0.18528 1.17431 0.81404 0.75725 0.32174 0.86955 0.85394 0.87005 -0.04815 -0.05910 0.14499 1.17434 0.81384 0.75311 0.45624 0.91999 0.89420 0.79816 -0.08787 -0.25287 0.13637 1.17432 0.81389 0.74666 0.58958 0.90787 0.93411 0.79196 0.14291 0.21496 0.22314 1.17435 0.81384 0.75518 0.44701 0.92326 0.89412 0.79003 -0.07401 -0.29317 0.13841 1.17441 0.81387 0.77134 0.33363 0.79639 0.93627 0.81358 0.01826 0.01033 0.16414 1.17429 0.81397 0.74430 0.60079 0.90637 0.92891 0.80753 0.18080 0.19185 0.23860 1.17438 0.81404 0.75636 0.54620 0.87411 0.96149 0.78082 0.03693 0.15337 0.19815 1.17454 0.81415 0.79064 0.24397 0.87475 0.82907 0.77574 0.01070 0.07239 0.15678 1.17438 0.81401 0.75306 0.55699 0.91584 0.91801 0.77993 0.07249 0.20050 0.23808 1.17437 0.81403 0.75248 0.54953 0.91033 0.91867 0.78674 0.06528 0.20664 0.24116 1.17434 0.81409 0.75012 0.55360 0.89161 0.92736 0.81340 0.04291 0.16897 0.21439 1.17439 0.81415 0.75338 0.54011 0.90981 0.89924 0.80232 0.15144 -0.01937 0.22182 1.17442 0.81416 0.75608 0.53508 0.89726 0.91982 0.78645 0.09949 0.05113 0.18604 1.17441 0.81415 0.75430 0.53554 0.93511 0.89378 0.77682 0.09527 0.04086 0.22064 1.17442 0.81414 0.75509 0.53580 0.93929 0.89227 0.77088 0.12607 0.02509 0.20479 1.17442 0.81403 0.72952 0.85384 0.92262 0.83510 0.84784 0.19666 0.17222 0.17924 0.50867 0.20445 0.51002 0.22138 0.50862 0.19874 0.51534 0.23217 0.51573 0.23773 0.51071 0.22830 0.51470 0.25068 0.51491 0.24916 0.51548 0.25166 0.51560 0.25238 0.50454 0.18441 0.50769 0.19110 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 33 34 Cl O O N C 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 H H -0.044811 -0.278188 -0.225963 -0.299239 0.274089 0.153773 0.301372 0.394514 -0.539394 0.430970 0.167793 -0.587433 -0.295845 0.257268 -0.423280 -0.419231 -0.350792 -0.247305 -0.219913 -0.240869 -0.237849 -0.725495 0.286884 0.268607 0.292637 0.252489 0.246539 0.260986 0.234620 0.235930 0.232858 0.232012 0.311056 0.301209 0.00000 -8.64936349e-01 -1.10648364e+00 5.22693145e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1984 -2.8124 0.1329 3.5722 -119.6360 -136.0058 -133.9290 -8.8570 -3.7267 -0.6425 10.2210 -6.1489 -4.0721 -8.8570 -3.7267 -0.6425 -75.6102 -174.4289 -26.3260 -32.2693 -88.4032 -51.3665 -2.0687 -11.4970 -4.2686 12.7421 -5720.3123 -3403.0240 -426.5171 -55.8177 -77.3528 0.8818 -86.9956 47.9328 -35.1676 -1553.2361 -1203.4499 -589.9532 -80.2994 8.0142 56.0299 0 -1357.1350352 3.86E-9 4.085E-5 7.5990407,-4.5715528,-3.0274879,-6.5849956,-2.7707275,-0.4776756 C01 [X(C18H12Cl1N1O2)] -0.8649363 -1.1064836 0.0522693 @ 0.000052544 -0.000106268 0.000103181 -0.000029718 -0.000025661 -0.000027363 0.000057112 0.000001141 -0.000016191 0.000034097 0.000137160 0.000007155 0.000024007 -0.000011886 0.000015843 0.000049835 0.000029860 0.000002339 0.000027985 -0.000040917 -0.000029793 0.000005320 0.000092014 -0.000030622 -0.000067096 -0.000026448 0.000020173 -0.000004192 -0.000070320 0.000020075 -0.000016180 0.000041716 0.000009295 -0.000019865 -0.000000424 0.000000586 -0.000011063 -0.000019472 0.000031665 -0.000122040 -0.000129227 0.000033250 0.000016793 -0.000039534 0.000009510 0.000023679 0.000027220 -0.000008906 0.000009863 -0.000025565 0.000016174 0.000001738 -0.000000741 0.000003655 -0.000023414 0.000026356 -0.000017962 -0.000012688 -0.000033339 0.000015711 -0.000007842 0.000035992 -0.000013592 -0.000025853 0.000143740 -0.000145503 0.000020941 -0.000003067 0.000002499 0.000005987 0.000008544 -0.000001038 -0.000005866 0.000017353 0.000001383 -0.000009178 -0.000003724 0.000003458 -0.000009573 0.000005967 -0.000002405 0.000004094 0.000011883 -0.000005752 -0.000004528 -0.000009260 -0.000000927 0.000005152 0.000008285 0.000002368 0.000015244 0.000009491 -0.000000034 0.000013217 -0.000011125 0.000004130 0.000005491 -0.000008164 -0.000007901 -0.000004005 -0.000031580 0.000005542 297.6510999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247105 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11448.inp" -scrdir="/scratch/" chk=000247105-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 000247105 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 16 16 14 12 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 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 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 3 0 0 2 0 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 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 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| 0.000178 0.000053 0.016764 0.005268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.125880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.0953671546 252 588 252 80 80 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 34 34 34 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 0 0 297.6510999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.295446 0.000000 3.403430 4.859556 0.000000 3.762215 2.807892 2.347738 0.000000 4.020176 2.470466 3.682031 1.444981 0.000000 5.399604 1.415352 4.757575 2.462263 1.438764 0.000000 5.090322 2.471675 2.839142 1.451731 2.441420 2.817730 0.000000 4.543763 4.242947 5.744223 3.810237 2.460487 2.828352 4.851395 0.000000 3.492868 3.732139 4.340900 2.506837 1.396002 2.440854 3.686779 1.432626 0.000000 5.797645 3.727549 6.480287 4.303991 2.862363 2.443621 5.059426 1.450163 2.489157 0.000000 6.206631 1.421248 4.136075 2.446969 2.799557 2.394445 1.419833 5.005149 4.154901 4.796324 0.000000 6.139256 2.408504 6.039135 3.752913 2.469088 1.388387 4.184969 2.480875 2.844164 1.431747 3.622590 0.000000 5.604379 3.749478 2.824936 2.534283 3.720519 4.204185 1.414143 6.060797 4.810324 6.381072 2.439090 5.547549 0.000000 2.827988 4.068079 1.263675 1.417990 2.535012 3.705735 2.487396 4.517619 3.142071 5.258144 3.657879 4.905961 3.065072 0.000000 4.767470 5.676288 6.681847 5.005646 3.775706 4.261996 6.137617 1.433878 2.500648 2.486489 6.403091 3.786658 7.257206 5.489343 0.000000 6.937933 4.916100 7.891947 5.736831 4.295161 3.766586 6.459209 2.484774 3.791298 1.433387 6.082436 2.507645 7.777937 6.657171 2.843177 0.000000 7.507205 2.413430 5.096773 3.757250 4.182015 3.627301 2.467101 6.290618 5.507962 5.944189 1.404286 4.673614 2.840402 4.861501 7.687013 7.127237 0.000000 7.015456 4.219572 4.094202 3.806003 4.842783 5.006158 2.444929 7.159388 6.015956 7.283856 2.798782 6.283414 1.412839 4.425388 8.413183 8.621535 2.446200 0.000000 7.854689 3.708591 5.072492 4.285023 5.033772 4.783661 2.836807 7.265577 6.314316 7.105723 2.426854 5.926859 2.456972 5.167308 8.609446 8.345259 1.411851 1.413791 0.000000 6.086720 6.482938 8.026002 6.246717 4.919256 5.103288 7.297666 2.458977 3.774349 2.851391 7.377875 4.282455 8.474282 6.810096 1.396864 2.455187 8.595626 9.555817 9.618245 0.000000 7.058833 6.161186 8.560318 6.554608 5.128226 4.901956 7.435195 2.848357 4.280861 2.458533 7.239018 3.778361 8.702998 7.314628 2.452952 1.397165 8.348368 9.648163 9.499540 1.431782 0.000000 1.898264 4.843800 2.412854 2.526413 2.974984 4.175317 3.848287 4.232956 3.059963 5.130936 4.812638 5.093201 4.582807 1.525141 4.952330 6.402423 6.115638 5.933614 6.588155 6.234883 6.866384 0.000000 2.609165 4.625233 4.059001 2.762721 2.163876 3.440081 4.049621 2.184189 1.094847 3.476929 4.813310 3.938654 4.948746 2.969207 2.724531 4.665678 6.155514 6.259953 6.778990 4.115521 4.914502 2.728822 0.000000 7.199759 2.609688 6.880402 4.606784 3.451998 2.145201 4.799652 3.482345 3.937683 2.202946 3.943132 1.094328 6.132364 5.805227 4.682827 2.768753 4.741361 6.672836 6.090095 4.947790 4.157984 6.052552 5.031894 0.000000 5.107835 4.635440 2.303717 2.781797 4.089914 4.867462 2.169677 6.321343 4.967816 6.862661 3.427915 6.204769 1.089576 2.858883 7.384744 8.279066 3.929890 2.180368 3.445964 8.681212 9.077647 4.351239 4.863499 6.906836 0.000000 4.150270 6.293911 6.490257 5.129882 4.115225 4.898339 6.355569 2.186012 2.724966 3.476233 6.843122 4.663176 7.343708 5.380130 1.096063 3.939235 8.159018 8.584393 8.951441 2.168975 3.450914 4.739207 2.489122 5.632960 7.308538 0.000000 7.889863 5.037815 8.567355 6.344737 4.937736 4.119490 6.899068 3.475487 4.671346 2.186436 6.306065 2.738883 8.235691 7.355604 3.939261 1.096085 7.205026 8.944781 8.498613 3.452210 2.168683 7.187513 5.622791 2.546387 8.846216 5.035320 0.000000 8.361116 2.602907 6.091016 4.603219 4.786447 3.929547 3.444972 6.670494 6.085342 6.090787 2.156742 4.726533 3.933573 5.764423 8.080562 7.128027 1.093678 3.451163 2.197768 8.850211 8.427200 6.908509 6.853211 4.538999 5.023029 8.669684 7.038163 0.000000 7.590159 5.314095 4.568124 4.695804 5.813521 6.071981 3.431941 8.107207 6.915102 8.308982 3.893325 7.350888 2.168247 5.123277 9.307891 9.652029 3.438682 1.094552 2.179207 10.485344 10.640215 6.644569 7.047522 7.753336 2.502226 9.401979 9.999276 4.362192 0.000000 8.932975 4.584709 6.067728 5.379319 6.094204 5.742650 3.931536 8.272288 7.372078 8.028409 3.419710 6.802168 3.448663 6.237012 9.620633 9.208338 2.173398 2.182212 1.094764 10.585038 10.398075 7.662597 7.854525 6.845458 4.351389 9.991297 9.279495 2.535528 2.516088 0.000000 6.548057 7.562904 8.806231 7.165241 5.895137 6.173867 8.265812 3.453290 4.662952 3.946494 8.420589 5.377602 9.393555 7.619415 2.165456 3.440083 9.648243 10.511202 10.634110 1.095197 2.190031 6.940631 4.820494 6.025829 9.525517 2.503050 4.348238 9.925968 11.408729 11.608260 0.000000 8.080710 7.075956 9.649059 7.632926 6.200100 5.881262 8.478564 3.943673 5.376222 3.452318 8.206987 4.668579 9.753934 8.400228 3.438229 2.164729 9.260093 10.658619 10.445762 2.189631 1.095396 7.917842 5.991339 4.868316 10.153499 4.347711 2.500759 9.258225 11.657989 11.308468 2.511336 0.000000 2.414243 5.508035 2.559852 3.328714 3.938651 5.010695 4.476093 5.234801 4.127978 6.056703 5.425716 5.948574 5.071617 2.131428 5.914903 7.290601 6.643725 6.355176 7.040270 7.148187 7.760365 1.098137 3.808884 6.839676 4.779615 5.679512 8.029961 7.434164 6.993307 8.075614 7.818585 8.783402 0.000000 2.439485 4.486540 3.332815 2.696728 2.611686 3.641642 4.081467 3.477722 2.552939 4.281954 4.777424 4.343744 5.078713 2.229469 4.220599 5.479495 6.145022 6.380931 6.835004 5.408071 5.948036 1.096797 2.496499 5.292123 5.042363 4.170298 6.249403 6.806065 7.207397 7.912143 6.154918 6.974650 1.821303 0.000000 C18H12ClNO2 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 0 0 297.6510999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3669513 0.2031929 0.1378128 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= 12880 NPrTT= 66200 LenC2= 11199 LenP2D= 36054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1356.77163361013 -1356.46061154238 0.311022067750 -1356.99425758518 -0.533646042794 -1357.04810057960 -0.053842994428 -1357.12486621620 -0.076765636597 -1357.13301025016 -0.008144033964 -1357.13474845619 -0.001738206025 -1357.13485478418 -0.000106327989 -1357.13487439486 -0.000019610682 -1357.13500348697 -0.000129092105 -1357.13500210560 0.000001381362 -1357.13500410748 -0.000002001875 -1357.13500405593 0.000000051550 -1357.13500417769 -0.000000121756 -1357.13500418812 -0.000000010430 -1357.13500418832 -0.000000000201 -1357.13500418837 -0.000000000051 -1357.13500418832 0.000000000048 -1357.13500419 18 1.351451257261e+03 -6.757585172287e+03 2.260903543684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226674. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 9.37D+02 1.48D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.75D+02 1.99D+00. 102 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 9.86D-01 7.14D-02. 102 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 6.31D-04 2.21D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.98D-07 2.95D-05. 20 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.05D-11 4.43D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 3.43D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.416 -0.653 236.500 0.204 -21.664 110.689 671.621 18.227 508.981 12.941 -84.044 204.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3328.200S 2018-01-28T22:43:33.000+01:00 -100.70409 -18.82707 -18.75957 -14.08048 -10.03020 -9.99011 -9.98520 -9.97831 -9.97472 -9.97012 -9.93562 -9.93401 -9.92865 -9.92471 -9.92153 -9.92110 -9.91977 -9.91939 -9.91893 -9.91877 -9.91830 -9.91602 -9.18251 -7.00873 -6.99452 -6.99421 -1.01431 -0.97619 -0.89755 -0.81664 -0.79376 -0.78204 -0.75975 -0.72452 -0.70275 -0.70028 -0.68723 -0.66740 -0.65373 -0.61381 -0.59721 -0.57374 -0.55839 -0.54854 -0.53329 -0.52290 -0.48582 -0.47912 -0.46399 -0.45223 -0.43508 -0.43134 -0.42555 -0.41909 -0.41810 -0.40793 -0.40096 -0.39497 -0.39191 -0.38592 -0.37413 -0.37017 -0.36193 -0.35542 -0.33925 -0.33855 -0.32945 -0.32302 -0.31427 -0.30927 -0.30639 -0.27857 -0.27205 -0.26952 -0.26485 -0.24187 -0.23812 -0.22233 -0.20659 -0.19769 -0.09739 -0.08182 -0.06033 -0.04771 -0.03803 -0.02737 -0.00537 0.02669 0.04126 0.07866 0.08764 0.09740 0.10021 0.10406 0.11357 0.12112 0.12274 0.12663 0.12781 0.12968 0.13566 0.13919 0.14609 0.15225 0.16404 0.17290 0.17427 0.18665 0.19184 0.20725 0.21149 0.22406 0.22723 0.22973 0.24090 0.24570 0.24955 0.25798 0.26397 0.26655 0.27300 0.28093 0.28359 0.29107 0.30205 0.30510 0.31113 0.32199 0.32818 0.33150 0.33774 0.34008 0.34377 0.35209 0.35513 0.35713 0.35852 0.36231 0.36621 0.37545 0.37932 0.38091 0.38243 0.38529 0.38942 0.40027 0.40398 0.40925 0.41259 0.41928 0.42254 0.43037 0.43988 0.44405 0.46307 0.46960 0.47288 0.47643 0.47849 0.49257 0.51262 0.52597 0.54490 0.55193 0.56623 0.57297 0.59318 0.59722 0.60539 0.60666 0.61645 0.62364 0.63236 0.64873 0.65287 0.65903 0.67529 0.68469 0.69428 0.70568 0.71139 0.73329 0.74624 0.75489 0.77147 0.79704 0.82261 0.82412 0.85220 0.86177 0.87703 0.90989 0.91289 0.91972 0.94057 0.94382 0.95390 0.96631 0.96968 0.97840 0.99061 1.00124 1.00470 1.02171 1.04719 1.05700 1.10314 1.11469 1.11698 1.12872 1.14234 1.14642 1.17288 1.20309 1.22143 1.24003 1.27523 1.28212 1.29806 1.37402 1.40146 1.44598 1.46944 1.48997 1.65503 1.76596 5.89247 5.90588 5.92376 8.67024 22.24365 22.30823 22.39621 22.44477 22.51974 22.54827 22.55815 22.56240 22.56451 22.59349 22.63908 22.65261 22.66659 22.68894 22.73266 22.75054 22.76086 22.78357 31.50899 41.52914 41.54106 217.54213 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 33 34 Cl O O N C 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 H H -0.044799 -0.278208 -0.225987 -0.299348 0.274059 0.153895 0.301335 0.394510 -0.539361 0.431131 0.167773 -0.587589 -0.295861 0.257339 -0.423308 -0.419334 -0.350695 -0.247348 -0.219908 -0.240828 -0.237833 -0.725503 0.286899 0.268633 0.292638 0.252505 0.246556 0.260968 0.234640 0.235934 0.232841 0.231999 0.311051 0.301205 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 22 Cl O O N C C C C C C C C C C C C C C C C C C -0.044799 -0.278208 -0.225987 -0.299348 0.274059 0.153895 0.301335 0.394510 -0.252462 0.431131 0.167773 -0.318956 -0.003223 0.257339 -0.170803 -0.172778 -0.089727 -0.012708 0.016026 -0.007987 -0.005834 -0.113247 0.00000 -7.83610341e-01 -1.16431321e+00 7.49495163e-02 3.56415756e+02 -6.52648530e-01 2.36499504e+02 2.04005236e-01 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