Gaussian 09 GINC-KIMIK2075 CBGUSER 000210928 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.5868999999999 0 1 AuxInfo=1/0/N:9,10,16,15,14,13,5,8,7,6,12,11,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11526.inp" -scrdir="/scratch/" chk=000210928.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 000210928 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 8 11 6 30 5 7 21 6 17 18 8 19 9 10 20 22 23 24 25 26 27 28 29 12 13 14 15 31 16 32 16 33 34 1.7163 1.4623 1.3688 1.4309 0.982 1.4883 1.4969 1.0234 1.5463 1.115 1.1104 1.5392 1.1167 1.5375 1.5348 1.124 1.1036 1.1025 1.0957 1.0935 1.0965 1.0974 1.0946 1.0949 1.4144 1.3996 1.3909 1.3998 1.0854 1.4018 1.0909 1.397 1.0908 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 5 5 7 4 4 4 6 6 17 3 3 3 5 5 8 4 4 4 9 9 10 2 2 2 6 6 22 7 7 7 24 24 25 7 7 7 27 27 28 2 2 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 30 7 21 21 6 17 18 17 18 18 5 8 19 8 19 19 9 10 20 10 20 20 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 11 14 14 15 31 31 16 32 32 16 33 33 15 34 34 118.4373 110.728 113.9377 110.0897 110.6039 107.4324 113.3337 111.6219 109.5611 108.4096 106.393 109.3354 109.7929 102.7323 113.048 111.4904 109.9419 113.4218 107.4908 107.3342 110.7257 108.4832 109.274 103.7615 109.1128 108.5614 111.6151 111.8143 111.6114 110.9761 112.3498 111.3561 107.2161 106.718 107.9581 110.9454 110.9477 112.2 107.8217 107.1549 107.5646 113.2194 126.3544 120.4202 119.1085 120.6086 120.2826 118.6733 121.2093 120.1157 119.3509 120.1142 120.5345 121.0118 119.2111 119.7771 120.2569 119.5996 120.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 30 30 30 7 7 7 21 21 21 5 5 5 21 21 21 4 4 4 17 17 17 18 18 18 3 3 3 5 5 5 19 19 19 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 2 2 13 13 2 2 12 12 1 1 11 11 11 11 31 31 12 12 32 32 13 13 33 33 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 11 11 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 22 23 12 13 5 8 19 6 17 18 6 17 18 9 10 20 9 10 20 3 8 19 3 8 19 3 8 19 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 14 1 14 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 -174.422 -55.3275 66.5123 168.7946 -12.1035 -64.5873 59.9702 176.9024 -108.6957 12.4782 132.5845 126.3915 -112.4346 7.6718 -68.0843 169.1723 51.7266 56.5539 -66.1895 176.3648 -165.6118 71.7533 -52.7087 70.8734 -51.7615 -176.2235 -44.8438 -167.4787 68.0593 -78.6568 163.979 38.1533 43.7229 -73.6413 160.533 169.025 51.6608 -74.1649 -176.6853 -56.6616 64.5837 -55.7469 64.2767 -174.4779 64.1606 -175.8158 -54.5704 -51.2266 -171.0569 68.5962 -175.6178 64.5519 -55.795 64.9494 -54.8809 -175.2279 -1.8942 178.3294 178.9446 -0.8318 -178.4631 1.0593 0.5798 -179.8978 -179.211 0.5687 0.562 -179.6583 -0.0776 179.8241 -179.6053 0.2964 -0.0606 179.9083 -179.8393 0.1296 -0.1843 179.8469 179.9146 -0.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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= 9316 NPrTT= 46142 LenC2= 8583 LenP2D= 27677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00242 0.00264 0.00303 0.00366 0.00457 0.00518 0.01060 0.01406 0.01768 0.02000 0.02052 0.02084 0.02096 0.02106 0.02112 0.02123 0.02132 0.02153 0.03805 0.04325 0.04629 0.04892 0.05268 0.05455 0.05483 0.05523 0.05568 0.05618 0.05861 0.05933 0.06256 0.07434 0.09070 0.11029 0.12384 0.12711 0.13242 0.15278 0.15794 0.15987 0.16000 0.16003 0.16010 0.16027 0.16044 0.16099 0.16128 0.16179 0.17086 0.17368 0.18591 0.20754 0.21310 0.22014 0.22309 0.23055 0.23296 0.24164 0.24997 0.25605 0.26104 0.27858 0.28800 0.29297 0.29415 0.31227 0.31838 0.32015 0.32404 0.32677 0.33328 0.33502 0.33939 0.34121 0.34216 0.34230 0.34298 0.34480 0.34562 0.34723 0.34742 0.35056 0.35370 0.36382 0.37631 0.40786 0.41894 0.42353 0.43978 0.45125 0.45844 0.46203 0.48420 0.51119 0.51363 RFO step: Lambda=-6.87382075D-08. 1 2 3 0.00171838 0.00000171 0.00000000 0.00000113 0.00000004 0.00000004 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 A57 A58 A59 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 3.43965 2.79976 2.62980 2.77386 1.87822 2.79562 2.81414 1.94834 2.92924 2.09140 2.10227 2.89904 2.08998 2.93594 2.91427 2.09572 2.09070 2.09161 2.09031 2.09305 2.08871 2.08572 2.08790 2.09406 2.68343 2.67953 2.65304 2.66979 2.06661 2.67543 2.06748 2.66767 2.06955 2.06786 2.07649 1.86816 2.03869 1.95212 1.93294 1.92849 1.88946 2.00112 1.89597 1.87313 1.87272 1.93661 1.93381 1.83155 1.95388 1.91080 1.89259 1.98780 1.89908 1.85272 1.93967 1.88885 1.89158 1.82620 1.92891 1.90460 1.91248 1.94166 1.94647 1.93777 1.92861 1.94224 1.88364 1.88199 1.88750 1.92802 1.93658 1.93278 1.89879 1.88782 1.87831 2.04145 2.17388 2.06785 2.07729 2.08464 2.12125 2.09768 2.09293 2.09258 2.08670 2.08580 2.11069 2.10553 2.08144 2.09622 2.08737 2.08935 2.10647 3.13232 -1.09363 1.05286 -3.09008 0.05483 -1.31991 0.86187 2.90111 -2.71565 -0.64140 1.44834 1.31485 -2.89410 -0.80435 -1.10679 3.00215 0.96967 1.15503 -1.01922 -3.05170 -2.99675 1.11601 -0.98329 1.21616 -0.95427 -3.05357 -0.80342 -2.97384 1.21004 -0.95619 -3.02462 1.09808 1.21579 -0.85263 -3.01312 -2.95751 1.25726 -0.90323 3.06797 -1.12573 0.97153 -1.06288 1.02661 3.12386 1.01220 3.10168 -1.08425 -0.98418 -3.09152 1.10691 3.09666 0.98932 -1.09544 1.02323 -1.08411 3.11431 0.00955 -3.13550 -3.13515 0.00298 3.13606 -0.00192 -0.00217 -3.14015 3.13663 -0.00335 -0.00149 -3.14146 -0.00009 -3.14132 3.13789 -0.00333 -0.00084 -3.14110 3.13911 -0.00114 0.00163 -3.14132 -3.14034 -0.00010 0.00007 0.00001 -0.00002 0.00004 0.00001 0.00008 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00005 0.00005 0.00005 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00002 -0.00010 0.00000 0.00000 0.00008 0.00005 -0.00001 0.00005 -0.00002 0.00002 -0.00007 -0.00002 0.00005 0.00003 -0.00004 0.00009 -0.00003 0.00001 -0.00006 -0.00005 0.00000 0.00002 0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00005 -0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00011 0.00012 -0.00004 -0.00011 -0.00005 -0.00077 -0.00074 -0.00076 -0.00074 -0.00071 -0.00073 0.00068 0.00073 0.00077 0.00062 0.00066 0.00070 0.00036 0.00041 0.00040 0.00038 0.00042 0.00042 0.00032 0.00037 0.00036 0.00019 0.00021 0.00020 0.00019 0.00020 0.00020 0.00015 0.00016 0.00016 0.00088 0.00088 0.00087 0.00083 0.00083 0.00082 0.00074 0.00075 0.00073 0.00047 0.00053 0.00050 0.00048 0.00054 0.00051 0.00053 0.00058 0.00055 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00027 0.00003 -0.00001 0.00009 0.00001 0.00004 -0.00008 -0.00009 -0.00007 -0.00002 -0.00004 0.00010 -0.00007 -0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00001 0.00000 -0.00003 0.00010 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00009 -0.00012 0.00010 0.00009 0.00019 0.00012 -0.00002 -0.00024 0.00003 0.00012 -0.00002 0.00008 0.00002 -0.00010 -0.00011 0.00006 0.00007 0.00005 0.00002 -0.00007 -0.00005 0.00008 -0.00004 -0.00007 0.00008 0.00004 -0.00015 0.00000 0.00009 0.00007 -0.00015 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00009 -0.00002 0.00007 0.00004 0.00003 0.00003 -0.00006 -0.00005 -0.00002 0.00007 0.00002 -0.00004 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00074 0.00057 0.00076 -0.00104 -0.00128 -0.00014 -0.00023 -0.00020 0.00074 0.00084 0.00066 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0.00012 0.00007 -0.00001 0.00002 -0.00008 0.00009 -0.00010 -0.00012 0.00009 0.00006 -0.00014 0.00004 0.00006 0.00004 -0.00014 0.00001 0.00004 0.00006 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 0.00009 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00078 0.00059 0.00076 -0.00093 -0.00116 -0.00018 -0.00034 -0.00025 -0.00003 0.00010 -0.00010 -0.00047 -0.00034 -0.00054 0.00076 0.00082 0.00093 0.00111 0.00117 0.00128 0.00144 0.00150 0.00144 0.00139 0.00144 0.00139 0.00127 0.00133 0.00127 -0.00022 -0.00019 -0.00020 -0.00020 -0.00017 -0.00017 -0.00019 -0.00016 -0.00016 0.00051 0.00048 0.00040 0.00048 0.00046 0.00038 0.00038 0.00036 0.00028 0.00083 0.00090 0.00090 0.00080 0.00087 0.00087 0.00079 0.00086 0.00086 -0.00025 -0.00018 -0.00004 0.00003 0.00020 0.00008 -0.00003 -0.00015 0.00006 0.00006 -0.00002 -0.00001 0.00002 0.00002 0.00013 0.00014 0.00000 0.00007 -0.00001 0.00006 0.00000 -0.00007 0.00000 -0.00007 3.43986 2.79978 2.62982 2.77394 1.87824 2.79572 2.81411 1.94829 2.92915 2.09139 2.10223 2.89917 2.08992 2.93589 2.91429 2.09571 2.09067 2.09163 2.09033 2.09309 2.08873 2.08577 2.08790 2.09407 2.68339 2.67960 2.65305 2.66981 2.06660 2.67546 2.06748 2.66769 2.06956 2.06787 2.07658 1.86805 2.03877 1.95216 1.93316 1.92851 1.88944 2.00088 1.89608 1.87330 1.87270 1.93674 1.93380 1.83147 1.95369 1.91084 1.89271 1.98787 1.89907 1.85274 1.93960 1.88894 1.89149 1.82609 1.92899 1.90466 1.91234 1.94170 1.94653 1.93781 1.92846 1.94225 1.88368 1.88205 1.88751 1.92799 1.93655 1.93274 1.89876 1.88791 1.87835 2.04147 2.17388 2.06783 2.07725 2.08464 2.12129 2.09768 2.09289 2.09262 2.08668 2.08583 2.11068 2.10552 2.08147 2.09619 2.08738 2.08934 2.10647 3.13309 -1.09304 1.05363 -3.09101 0.05367 -1.32009 0.86153 2.90087 -2.71568 -0.64131 1.44823 1.31437 -2.89443 -0.80489 -1.10603 3.00296 0.97060 1.15614 -1.01806 -3.05042 -2.99530 1.11751 -0.98185 1.21755 -0.95282 -3.05218 -0.80215 -2.97252 1.21131 -0.95641 -3.02481 1.09789 1.21560 -0.85280 -3.01329 -2.95769 1.25710 -0.90339 3.06848 -1.12524 0.97193 -1.06239 1.02707 3.12424 1.01258 3.10204 -1.08397 -0.98335 -3.09062 1.10781 3.09746 0.99019 -1.09457 1.02402 -1.08325 3.11518 0.00930 -3.13568 -3.13519 0.00301 3.13626 -0.00184 -0.00220 -3.14030 3.13668 -0.00329 -0.00150 -3.14148 -0.00008 -3.14130 3.13802 -0.00320 -0.00084 -3.14103 3.13911 -0.00108 0.00163 -3.14139 -3.14034 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.007615 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.278000e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 8 11 6 30 5 7 21 6 17 18 8 19 9 10 20 22 23 24 25 26 27 28 29 12 13 14 15 31 16 32 16 33 34 1.8202 1.4816 1.3916 1.4679 0.9939 1.4794 1.4892 1.031 1.5501 1.1067 1.1125 1.5341 1.106 1.5536 1.5422 1.109 1.1063 1.1068 1.1061 1.1076 1.1053 1.1037 1.1049 1.1081 1.42 1.4179 1.4039 1.4128 1.0936 1.4158 1.0941 1.4117 1.0952 1.0943 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 5 5 7 4 4 4 6 6 17 3 3 3 5 5 8 4 4 4 9 9 10 2 2 2 6 6 22 7 7 7 24 24 25 7 7 7 27 27 28 2 2 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 30 7 21 21 6 17 18 17 18 18 5 8 19 8 19 19 9 10 20 10 20 20 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 11 14 14 15 31 31 16 32 32 16 33 33 15 34 34 118.9743 107.0379 116.8082 111.848 110.7494 110.4943 108.258 114.6559 108.631 107.3225 107.2991 110.9596 110.7991 104.9403 111.949 109.4809 108.4372 113.8923 108.8092 106.1532 111.1351 108.2231 108.3798 104.6337 110.5182 109.1257 109.5769 111.2491 111.5244 111.0263 110.501 111.2822 107.9248 107.8301 108.1457 110.4672 110.9577 110.7401 108.7929 108.1639 107.6193 116.9665 124.5543 118.479 119.0199 119.441 121.5388 120.188 119.9159 119.8958 119.5589 119.5074 120.9336 120.6378 119.2577 120.1045 119.5974 119.7107 120.6919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 30 30 30 7 7 7 21 21 21 5 5 5 21 21 21 4 4 4 17 17 17 18 18 18 3 3 3 5 5 5 19 19 19 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 2 2 13 13 2 2 12 12 1 1 11 11 11 11 31 31 12 12 32 32 13 13 33 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 11 11 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 22 23 12 13 5 8 19 6 17 18 6 17 18 9 10 20 9 10 20 3 8 19 3 8 19 3 8 19 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 14 1 14 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 179.4687 -62.6603 60.3247 -177.0486 3.1414 -75.6254 49.3812 166.2215 -155.5952 -36.7498 82.9837 75.3351 -165.8195 -46.086 -63.4143 172.0103 55.5583 66.1782 -58.3973 -174.8493 -171.7009 63.9429 -56.3381 69.6806 -54.6756 -174.9566 -46.0325 -170.3888 69.3303 -54.7859 -173.2978 62.9155 69.6598 -48.8521 -172.6389 -169.4526 72.0355 -51.7512 175.7819 -64.4993 55.6644 -60.8984 58.8204 178.9841 57.9946 177.7134 -62.1229 -56.3893 -177.1311 63.421 177.4257 56.6839 -62.764 58.6268 -62.115 178.4371 0.5473 -179.6511 -179.6307 0.1708 179.6832 -0.1099 -0.1242 -179.9173 179.7155 -0.1919 -0.0852 -179.9926 -0.0054 -179.9841 179.7878 -0.191 -0.0482 -179.9716 179.8578 -0.0656 0.0931 -179.9843 -179.9283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:9,10,16,15,14,13,5,8,7,6,12,11,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799803 0.000000 4.992302 2.949950 0.000000 4.740804 3.389662 3.692437 0.000000 4.124134 2.707938 2.429722 1.488310 0.000000 4.664008 2.361851 1.430895 2.446401 1.546269 0.000000 4.120158 3.365010 4.706395 1.496949 2.502769 3.448239 0.000000 4.228632 1.462345 2.430650 3.081462 2.573619 1.539170 3.498649 0.000000 3.767635 4.077919 5.437044 2.536626 3.124578 4.422861 1.537496 4.614243 0.000000 5.447010 4.587196 5.909036 2.444933 3.803886 4.534910 1.534845 4.463205 2.527825 0.000000 2.703365 1.368790 4.235981 4.403757 3.977732 3.662972 3.975050 2.432774 4.605665 4.992487 0.000000 1.716328 2.323938 5.119631 5.014801 4.574101 4.647010 4.319234 3.674413 4.486476 5.407891 1.414403 0.000000 4.009294 2.470592 5.009660 5.250441 5.007612 4.398836 4.819150 2.910260 5.670597 5.527631 1.399628 2.442176 0.000000 2.703949 3.618947 6.441476 6.250841 5.934647 5.968178 5.382371 4.854755 5.480254 6.267407 2.432930 1.390885 2.824521 0.000000 4.503503 3.706719 6.355131 6.436916 6.270730 5.776571 5.782593 4.304022 6.473821 6.363507 2.407969 2.787456 1.399755 2.426945 0.000000 3.999751 4.152855 6.968847 6.870619 6.664662 6.440712 6.029367 5.103216 6.398533 6.699518 2.791238 2.410580 2.434310 1.401783 1.396996 0.000000 3.066488 2.275030 2.779459 2.184693 1.115004 2.188305 2.573478 2.762090 2.791571 4.074264 3.437630 3.749991 4.664852 5.118077 5.814601 6.006360 0.000000 4.807681 3.668279 2.556580 2.160106 1.110428 2.169907 3.335166 3.503878 3.677062 4.555179 4.978513 5.489413 6.045023 6.867415 7.315967 7.672370 1.781894 0.000000 5.738387 3.345204 1.999716 2.659712 2.214312 1.116717 3.879340 2.188279 5.018119 4.671149 4.550235 5.637232 5.074085 6.914487 6.465660 7.265581 3.128105 2.586414 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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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 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1.17429 0.81391 0.74308 0.67646 0.86944 0.91534 0.83722 0.09055 0.19201 0.06748 1.17428 0.81414 0.74908 0.50338 0.87816 0.88046 0.89876 0.06708 0.19676 0.18379 1.17437 0.81406 0.75472 0.50031 0.86722 0.85346 0.90680 0.02704 0.15839 0.15043 1.17438 0.81411 0.75438 0.52402 0.88219 0.84019 0.89805 0.12770 0.09447 0.11508 1.17436 0.81417 0.75300 0.51826 0.89179 0.86187 0.87680 0.15914 0.16803 0.02613 0.50815 0.25322 0.51253 0.25300 0.51115 0.25581 0.51422 0.26325 0.51096 0.24450 0.51275 0.25469 0.51375 0.24448 0.51364 0.27109 0.51519 0.28149 0.51433 0.25846 0.51222 0.25357 0.51483 0.27453 0.51504 0.28048 0.49033 0.16900 0.51816 0.22108 0.51398 0.23151 0.51762 0.25076 0.51805 0.24570 -1.1241 -1.7952 -0.9520 2.3222 -94.0963 -111.4324 -102.3585 -1.0811 3.6282 -1.8230 8.5328 -8.8033 0.2706 -1.0811 3.6282 -1.8230 -61.5490 -27.9496 -51.3323 -53.8827 -15.5115 -20.7051 -34.6660 17.5234 -11.8977 7.7856 -2949.7686 -1833.4393 -1057.7721 -126.7644 202.6716 -286.8023 71.1530 184.3736 85.4597 -792.3955 -707.5197 -411.0556 15.0898 24.0161 -57.0469 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 0 225.5868999999999 AuxInfo=1/0/N:9,10,16,15,14,13,5,8,7,6,12,11,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955057 0.000000 4.602226 2.751814 0.000000 5.961300 3.727971 3.779236 0.000000 4.999254 2.979664 2.487007 1.479377 0.000000 4.897465 2.386833 1.467866 2.489390 1.550086 0.000000 6.268493 4.538533 4.994319 1.489179 2.528516 3.826975 0.000000 4.423582 1.481569 2.471306 3.031497 2.556160 1.534107 4.189019 0.000000 6.935291 5.599315 5.545427 2.550599 3.137225 4.642659 1.553631 5.357007 0.000000 7.437029 5.524201 6.210347 2.465122 3.838442 4.882191 1.542163 4.990666 2.553398 0.000000 2.799503 1.391629 4.059299 4.782911 4.265839 3.710493 5.397669 2.475726 6.579021 6.179697 0.000000 1.820183 2.396933 4.840138 5.783588 5.129238 4.767494 6.187820 3.760136 7.209682 7.071065 1.420011 0.000000 4.114551 2.487088 4.984054 5.285915 5.087635 4.407591 5.920661 2.917172 7.282362 6.385958 1.417946 2.438692 0.000000 2.792164 3.700932 6.196422 6.982734 6.460947 6.087261 7.281864 4.938595 8.363159 8.007745 2.464354 1.403927 2.830939 0.000000 4.625765 3.757249 6.311395 6.577853 6.430144 5.810761 7.057829 4.329266 8.429026 7.410273 2.453809 2.805595 1.412791 2.443661 0.000000 4.112856 4.234383 6.833571 7.330574 7.025277 6.530480 7.672088 5.170101 8.921226 8.162393 2.845209 2.436499 2.453877 1.415778 1.411670 0.000000 4.097229 2.589251 2.806969 2.106960 1.106721 2.173411 2.621316 2.744949 3.208153 4.044413 3.765906 4.393275 4.772637 5.717593 6.015952 6.421056 0.000000 5.554209 3.863882 2.603119 2.190724 1.112473 2.160383 3.049460 3.486861 3.118619 4.416314 5.206112 5.957955 6.115556 7.328917 7.460971 7.994817 1.787357 0.000000 5.975521 3.348496 2.053014 2.709982 2.183889 1.105967 4.185484 2.156349 4.968170 5.033040 4.575273 5.739517 5.043797 7.009455 6.453317 7.318081 3.087002 2.548820 0.000000 5.439019 4.050984 5.012406 2.089611 2.713483 3.946571 1.109007 4.045434 2.172852 2.164881 4.742489 5.367365 5.344200 6.397271 6.378777 6.850788 2.353343 3.395119 4.550336 0.000000 6.890561 4.518745 4.115250 1.031017 2.094468 2.847494 2.090109 3.578611 2.830164 2.667559 5.611962 6.694229 6.011097 7.898582 7.330378 8.180491 2.975541 2.451840 2.658297 2.964547 0.000000 4.992347 2.137313 3.420003 2.609244 2.711578 2.171382 3.632114 1.106349 4.993955 4.160001 2.804711 4.140271 2.903969 5.184449 4.259491 5.234583 2.935457 3.765977 2.568257 3.526880 3.164809 0.000000 4.915612 2.120069 2.773514 3.984261 3.520864 2.193022 5.221858 1.106832 6.397334 5.907329 2.767162 4.077631 2.895417 5.121751 4.237799 5.188717 3.796451 4.332887 2.458908 5.127519 4.365908 1.829658 0.000000 7.345174 6.307037 6.515738 3.499298 4.115483 5.630383 2.206930 6.210488 1.106146 2.823709 7.152592 7.654843 7.842809 8.712205 8.880874 9.281842 3.988890 4.142899 6.022102 2.510073 3.838062 5.779911 7.280132 0.000000 7.861680 6.295633 5.892470 2.861696 3.573372 4.970783 2.201332 5.832841 1.107595 2.799669 7.352513 8.096397 7.983335 9.282578 9.187601 9.783341 3.933382 3.370796 5.062715 3.099413 2.727843 5.456413 6.795435 1.790100 0.000000 6.394793 5.332534 5.009358 2.806392 2.828531 4.368306 2.209530 5.250716 1.105298 3.520898 6.405004 6.917930 7.290887 8.142440 8.465342 8.850630 2.769138 2.554685 4.812472 2.540326 3.184664 5.113396 6.291808 1.787167 1.791921 0.000000 7.269715 5.188742 6.218261 2.691140 4.057582 4.813167 2.187878 4.600646 3.514919 1.103714 5.665978 6.641885 5.657705 7.473821 6.613533 7.462426 4.242815 4.838974 4.958375 2.496407 2.972380 3.625082 5.424449 3.822583 3.824170 4.369467 0.000000 7.877361 6.275249 7.117977 3.435284 4.692560 5.847153 2.194969 5.915766 2.785634 1.104867 6.823645 7.571620 7.044028 8.418712 7.948126 8.593140 4.722968 5.211080 6.080739 2.527250 3.699790 5.085183 6.868542 2.603013 3.113458 3.812915 1.795720 0.000000 8.294994 6.191266 6.496320 2.754035 4.186552 5.158400 2.194670 5.446048 2.832532 1.108130 6.954458 7.941851 7.117255 8.929201 8.205490 9.050285 4.634088 4.598345 5.080970 3.095153 2.519326 4.642417 6.276380 3.218861 2.625936 3.838109 1.791279 1.786023 0.000000 3.647279 2.258249 0.993911 4.121964 2.769109 1.999358 5.156417 2.548129 5.729303 6.438231 3.481807 4.045045 4.592857 5.410637 5.833103 6.180991 2.685058 3.010623 2.862905 4.959885 4.656978 3.545835 2.925726 6.601155 6.240397 5.129662 6.415129 7.261487 6.875084 0.000000 4.979467 2.759799 4.896983 4.924003 4.911124 4.120190 5.696664 2.590314 7.131717 6.007058 2.180196 3.434352 1.093601 3.924516 2.175339 3.441652 4.827556 5.956409 4.544208 5.302445 5.508579 2.372568 2.412475 7.765614 7.709536 7.242523 5.206142 6.761865 6.614588 4.722814 0.000000 2.907211 4.560254 6.909242 7.806537 7.210133 6.928269 8.006948 5.892291 8.975696 8.793185 3.447940 2.163573 3.924877 1.094064 3.442235 2.189490 6.375326 8.005426 7.900372 7.061428 8.755406 6.182298 6.110487 9.249556 9.944892 8.685573 8.323975 9.125156 9.753152 6.045813 5.018473 0.000000 5.720902 4.649934 7.102355 7.162405 7.170857 6.501994 7.649751 4.975702 9.093520 7.812331 3.440681 3.900737 2.169732 3.438404 1.095160 2.177859 6.855998 8.230081 7.016475 7.039153 7.835916 4.769835 4.763860 9.538916 9.795831 9.228058 6.913819 8.346433 8.554460 6.718569 2.493128 4.353171 0.000000 4.968740 5.328290 7.913785 8.362276 8.102357 7.620479 8.637666 6.243052 9.892276 9.049275 3.939463 3.426679 3.447867 2.176582 2.183382 1.094263 7.478954 9.076405 8.392083 7.787364 9.212676 6.264408 6.217807 10.193748 10.772472 9.847844 8.312228 9.415862 9.957080 7.248193 4.348116 2.520545 2.519521 0.000000 0.6157779 0.2266952 0.2133520 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= 201 201 201 201 201 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 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= 9316 NPrTT= 46142 LenC2= 8259 LenP2D= 26236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1131.97385730099 -1132.04880921408 -0.074951913091 -1132.28367144183 -0.234862227757 -1132.29518872337 -0.011517281539 -1132.32289152208 -0.027702798708 -1132.32401389949 -0.001122377412 -1132.32405156784 -0.000037668347 -1132.32406511502 -0.000013547184 -1132.32396154986 0.000103565162 -1132.32396202011 -0.000000470246 -1132.32396201534 0.000000004764 -1132.32396230847 -0.000000293130 -1132.32396232485 -0.000000016372 -1132.32396232544 -0.000000000593 -1132.32396232562 -0.000000000180 -1132.32396232558 0.000000000037 -1132.32396233 16 1.128390127554e+03 -5.223655995047e+03 1.681524922654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.42244388e-01 -7.06282195e-01 -3.74539636e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029812890 -0.001752378 0.036761256 0.003967891 0.008463719 -0.000766343 -0.005078064 0.028947523 0.012601477 -0.007519487 -0.004220915 0.012200351 0.002992357 0.001816683 -0.009183234 0.003116439 0.001795765 -0.008910451 0.000324763 0.002208396 -0.007510982 0.009948906 -0.002813543 -0.001504497 -0.005761057 -0.001325562 0.004292977 -0.006146780 -0.000404407 -0.003439777 0.000121591 -0.003904916 0.009678001 -0.026187665 -0.000421340 -0.025435025 0.000414847 0.002342149 -0.003148323 -0.002972631 -0.006461736 0.005167711 -0.007998301 -0.000267387 -0.009235711 -0.008519123 -0.006079433 0.000034433 0.002643583 0.001578686 -0.004881139 -0.001814366 0.000916498 -0.004609368 -0.001954730 -0.009800998 0.005020734 0.011599123 -0.000574260 -0.000899181 0.005791385 -0.002924133 -0.002732816 0.000059460 0.000123009 -0.002998547 0.001950864 0.004175310 -0.003662330 -0.003168113 -0.006640282 -0.000184568 0.009288017 0.000824579 -0.002280468 -0.001204490 0.002855879 0.004212778 -0.001901231 0.003555143 -0.002874724 -0.002594310 -0.007034803 0.000195452 0.008157351 -0.000529634 0.002214074 -0.003364779 -0.003811999 0.005799845 0.001366804 0.003648628 -0.003842778 0.000274866 -0.001441974 0.002052897 -0.002126313 -0.000025018 -0.002329178 -0.003519697 -0.002817250 0.000197453 0.036761256 0.008103592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1132.34253944554 -1132.34264352331 -0.000104077771 -1132.34264312694 0.000000396368 -1132.34270455158 -0.000061424638 -1132.34270468465 -0.000000133071 -1132.34270480961 -0.000000124961 -1132.34270491406 -0.000000104448 -1132.34270492831 -0.000000014254 -1132.34270492857 -0.000000000252 -1132.34270492858 -0.000000000016 -1132.34270492859 -0.000000000007 -1132.34270493 11 1.127667138930e+03 -5.072772823699e+03 1.606505330932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 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 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 -100.703184 -18.805425 -18.751317 -13.981305 -9.983602 -9.966901 -9.956095 -9.953590 -9.929676 -9.923168 -9.920176 -9.919517 -9.916258 -9.915344 -9.883410 -9.881833 -9.182031 -7.007962 -6.994090 -6.993549 -0.984500 -0.921227 -0.822922 -0.808190 -0.761870 -0.716162 -0.692293 -0.679614 -0.659571 -0.618808 -0.611390 -0.567775 -0.550167 -0.532060 -0.525798 -0.491491 -0.453536 -0.446126 -0.436610 -0.425598 -0.418559 -0.415568 -0.404410 -0.388910 -0.384176 -0.380548 -0.370273 -0.358449 -0.346301 -0.339520 -0.335920 -0.332088 -0.322500 -0.315726 -0.299395 -0.297942 -0.293084 -0.291242 -0.289100 -0.270699 -0.265193 -0.229663 -0.217376 -0.203463 -0.171415 -0.049896 -0.038968 -0.019620 0.033842 0.060594 0.086696 0.091257 0.093798 0.101067 0.103761 0.106546 0.113780 0.123345 0.125625 0.134185 0.137704 0.140976 0.146994 0.154068 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22.631237 22.633329 22.639851 22.650156 22.657479 22.760963 31.507872 41.519531 41.557623 217.726398 137.016925 29.115909 29.118534 22.049193 15.956345 15.955504 15.957754 15.958764 15.961189 15.955115 15.955012 15.955812 15.957941 15.956130 15.956630 15.956893 21.398347 20.479114 20.497712 20.498042 2.507503 2.526470 1.737555 1.967230 2.238940 1.641927 1.596535 1.864250 1.849431 1.431250 1.522330 1.509069 1.669090 1.543368 1.364013 1.456269 1.380054 1.462478 1.282301 1.271451 1.257460 1.425430 1.465056 1.619649 1.121962 1.329242 1.262783 1.130257 1.550087 1.046073 1.397779 1.500342 1.325093 1.365224 1.228352 1.981862 1.630808 1.543934 1.435629 2.053642 2.388851 1.496919 2.255588 1.807975 1.735193 1.473896 1.629370 2.631834 2.167033 1.332135 1.440145 1.822508 1.369091 1.326727 1.201531 1.220607 1.327831 1.351899 1.177541 1.330288 1.320685 1.290966 1.302593 1.239194 1.456632 1.278409 1.304491 1.817621 1.233668 1.183970 1.163717 1.080351 1.278436 1.874567 1.379978 1.452808 1.564545 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1.127667138930D+03 PT4525.500S 2017-11-20T10:43:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.012615 -0.291283 -0.427715 -0.309034 -0.471921 -0.087090 -0.065186 -0.353900 -0.692917 -0.715757 0.536249 -0.379772 -0.345883 -0.206813 -0.224570 -0.243547 0.238635 0.234471 0.233044 0.222528 0.244539 0.232561 0.241778 0.215271 0.203321 0.227208 0.234212 0.210644 0.204487 0.340667 0.260763 0.254518 0.231626 0.236253 0.00000 -9.96690 -9.95610 -9.95359 -9.92968 -9.92317 -9.92018 -9.91952 -9.91626 -9.91534 -9.88341 -9.88183 -9.18203 -7.00796 -6.99409 -6.99355 -0.98450 -0.92123 -0.82292 -0.80819 -0.76187 -0.71616 -0.69229 -0.67961 -0.65957 -0.61881 -0.61139 -0.56778 -0.55017 -0.53206 -0.52580 -0.49149 -0.45354 -0.44613 -0.43661 -0.42560 -0.41856 -0.41557 -0.40441 -0.38891 -0.38418 -0.38055 -0.37027 -0.35845 -0.34630 -0.33952 -0.33592 -0.33209 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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 -100.70318 -18.80542 -18.75132 -13.98131 -9.98360 -9.96690 -9.95610 -9.95359 -9.92968 -9.92317 -9.92018 -9.91952 -9.91626 -9.91534 -9.88341 -9.88183 -9.18203 -7.00796 -6.99409 -6.99355 -0.98450 -0.92123 -0.82292 -0.80819 -0.76187 -0.71616 -0.69229 -0.67961 -0.65957 -0.61881 -0.61139 -0.56778 -0.55017 -0.53206 -0.52580 -0.49149 -0.45354 -0.44613 -0.43661 -0.42560 -0.41856 -0.41557 -0.40441 -0.38891 -0.38418 -0.38055 -0.37027 -0.35845 -0.34630 -0.33952 -0.33592 -0.33209 -0.32250 -0.31573 -0.29940 -0.29794 -0.29308 -0.29124 -0.28910 -0.27070 -0.26519 -0.22966 -0.21738 -0.20346 -0.17141 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2.90402 1.46407 0.28058 0.42234 0.68552 1.14247 -0.12146 -0.14420 0.24868 0.17965 0.97428 0.42608 -0.14315 -0.34115 -0.24201 0.47942 0.07224 -0.57119 -0.08641 0.57214 -0.51283 0.51097 0.27322 0.56690 -0.32655 -0.79032 -0.10810 -0.03548 0.48771 0.14643 0.19526 -0.00774 0.15707 -0.45404 -1.25200 0.40851 -1.71542 2.18776 1.39654 -0.77899 -0.29102 0.60061 -1.24219 1.54003 -0.57153 0.89374 -2.34927 0.33443 0.04257 -0.38138 0.00115 -0.05882 -0.02320 -0.13870 -0.06334 -0.01452 0.04868 -0.10261 -0.08925 0.01801 0.02519 -0.01996 0.00033 -0.01638 -0.02785 -0.04697 0.00050 0.00303 -0.02976 -0.03060 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97463 1.01023 1.08903 0.92530 1.79928 1.80255 1.78562 0.22767 0.22778 0.22870 0.87816 0.91602 0.70487 0.89585 0.97542 0.63684 1.13229 0.85940 0.93912 0.90717 1.06834 1.22124 1.15110 0.27745 0.39656 0.34655 1.13235 0.85947 0.94574 0.91453 1.23522 1.15319 1.04843 0.44095 0.42821 0.29228 1.15936 0.83104 0.83050 0.76323 1.13260 0.90699 1.00452 0.35819 0.09716 0.23335 1.17433 0.81422 0.73165 0.63488 0.90304 0.89120 0.84013 0.19279 0.12344 0.11808 1.17447 0.81394 0.74271 0.57006 0.88474 0.85402 0.79986 0.05976 0.10998 0.11627 1.17442 0.81421 0.73580 0.52543 0.89370 0.78823 0.88543 0.14301 0.04058 0.05904 1.17442 0.81410 0.74900 0.62724 0.87391 0.91526 0.79714 0.10385 0.15621 0.09705 1.17428 0.81434 0.72656 0.68033 0.87864 0.91663 0.90585 0.15285 0.22519 0.20610 1.17426 0.81429 0.72596 0.68969 0.92168 0.90782 0.87447 0.22388 0.21322 0.15240 1.17442 0.81400 0.77574 0.24280 0.78169 0.81868 0.94398 0.00992 0.11760 -0.19194 1.17443 0.81395 0.73888 0.71952 0.89813 0.88055 0.77329 0.10922 0.22181 -0.01479 1.17432 0.81417 0.74958 0.51702 0.89673 0.83240 0.90705 0.06836 0.23168 0.13528 1.17440 0.81410 0.75577 0.51408 0.87070 0.80158 0.94038 0.03888 0.19093 0.10887 1.17441 0.81413 0.75437 0.53376 0.87927 0.79060 0.93434 0.07033 0.17975 0.09876 1.17439 0.81420 0.75323 0.52720 0.90401 0.81289 0.89570 0.17108 0.22094 -0.03136 0.51228 0.26098 0.51307 0.25711 0.51711 0.26778 0.51799 0.26801 0.50612 0.25378 0.50677 0.25158 0.51304 0.25505 0.50967 0.27719 0.50949 0.29069 0.51238 0.25460 0.50985 0.25775 0.51017 0.28039 0.50985 0.29273 0.47928 0.16295 0.51531 0.22763 0.51138 0.23366 0.51522 0.25507 0.51473 0.25088 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 H H H H H H H H H H H H H H H H H H -0.045799 -0.299220 -0.450374 -0.316923 -0.423754 -0.125812 -0.059841 -0.308157 -0.680755 -0.697671 0.513109 -0.314991 -0.326590 -0.209678 -0.229725 -0.242270 0.226735 0.229824 0.215105 0.214007 0.240099 0.241649 0.231909 0.213132 0.199816 0.233027 0.232403 0.209444 0.197418 0.357768 0.257062 0.254958 0.229706 0.234390 0.00000 1.85095063e-02 -7.01728161e-01 -1.18091604e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0470 -1.7836 -3.0016 3.4919 -89.9225 -111.6073 -103.0396 0.8173 -0.1965 -5.8931 11.6006 -10.0841 -1.5165 0.8173 -0.1965 -5.8931 -2.9163 -34.2080 -94.9776 -2.1645 -28.1522 -44.6932 -0.5927 3.8165 -42.8221 -4.2566 -4720.2811 -1284.0227 -1397.1282 173.6726 358.5947 -71.0076 -144.5122 451.3031 -89.7098 -1017.1368 -1025.4927 -424.9933 -71.9613 102.3818 20.8630 0 -1132.3427049 4.943E-9 2.727E-5 8.6247652,-7.4972993,-1.1274659,0.6076687,-0.1461197,-4.3814123 C01 [X(C12H18Cl1N1O2)] 0.0185095 -0.7017282 -1.180916 @ 0.000033332 0.000002628 0.000063316 -0.000013937 0.000009175 0.000000403 -0.000009585 0.000040488 0.000019828 0.000073830 -0.000037894 -0.000050355 -0.000088341 0.000085427 0.000046962 0.000076575 -0.000020737 -0.000016591 0.000010260 0.000008921 0.000038635 -0.000052013 -0.000041080 -0.000027848 -0.000021977 -0.000016325 -0.000009207 0.000032657 -0.000003860 -0.000010027 0.000054846 -0.000000898 0.000065763 -0.000037013 -0.000002269 -0.000092216 -0.000021748 -0.000002956 -0.000041288 0.000002029 -0.000006435 0.000031206 0.000000289 0.000008089 -0.000002285 -0.000001672 -0.000005467 -0.000016162 0.000013722 -0.000005454 -0.000011194 0.000005926 -0.000032895 -0.000004313 -0.000009939 -0.000003221 0.000018837 -0.000007419 -0.000001022 -0.000018048 -0.000026872 0.000006382 0.000003634 0.000018709 0.000009735 0.000015037 0.000000758 0.000012475 0.000006444 0.000006060 -0.000007925 -0.000001802 0.000006213 0.000010419 -0.000014736 -0.000003610 0.000004116 0.000004921 -0.000017687 -0.000000231 -0.000006224 -0.000007643 -0.000003713 -0.000001051 0.000003768 0.000005025 0.000010420 -0.000006260 -0.000004790 0.000003453 0.000003214 0.000003764 0.000006631 -0.000002956 -0.000003383 -0.000005615 -0.000006474 -0.000005909 -0.000002755 -0.000007045 -0.000000180 -0.000003773 225.5868999999999 AuxInfo=1/0/N:9,10,16,15,14,13,5,8,7,6,12,11,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000210928 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:9,10,16,15,14,13,5,8,7,6,12,11,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12485.inp" -scrdir="/scratch/" chk=000210928-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 000210928 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000211 0.000062 0.079794 0.029387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.291273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.2576715103 204 468 204 65 65 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 0 225.5868999999999 AuxInfo=1/0/N:9,10,16,15,14,13,5,8,7,6,12,11,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955057 0.000000 4.602226 2.751813 0.000000 5.961300 3.727971 3.779236 0.000000 4.999254 2.979664 2.487007 1.479377 0.000000 4.897465 2.386833 1.467866 2.489389 1.550085 0.000000 6.268492 4.538533 4.994319 1.489179 2.528515 3.826974 0.000000 4.423582 1.481569 2.471305 3.031498 2.556160 1.534107 4.189019 0.000000 6.935291 5.599315 5.545427 2.550598 3.137225 4.642658 1.553630 5.357007 0.000000 7.437029 5.524201 6.210346 2.465121 3.838441 4.882190 1.542163 4.990666 2.553397 0.000000 2.799503 1.391628 4.059299 4.782911 4.265839 3.710492 5.397668 2.475725 6.579020 6.179696 0.000000 1.820183 2.396933 4.840138 5.783588 5.129238 4.767494 6.187819 3.760136 7.209682 7.071064 1.420011 0.000000 4.114552 2.487088 4.984053 5.285915 5.087635 4.407591 5.920660 2.917172 7.282362 6.385958 1.417946 2.438692 0.000000 2.792164 3.700932 6.196421 6.982734 6.460947 6.087261 7.281864 4.938595 8.363159 8.007745 2.464354 1.403927 2.830940 0.000000 4.625765 3.757249 6.311395 6.577853 6.430144 5.810761 7.057829 4.329267 8.429026 7.410273 2.453809 2.805595 1.412791 2.443661 0.000000 4.112856 4.234383 6.833571 7.330574 7.025277 6.530480 7.672088 5.170101 8.921226 8.162392 2.845209 2.436499 2.453877 1.415779 1.411670 0.000000 4.097229 2.589251 2.806968 2.106960 1.106721 2.173410 2.621315 2.744949 3.208152 4.044412 3.765906 4.393274 4.772637 5.717593 6.015952 6.421056 0.000000 5.554209 3.863883 2.603120 2.190725 1.112474 2.160383 3.049460 3.486862 3.118618 4.416314 5.206112 5.957955 6.115557 7.328917 7.460972 7.994817 1.787358 0.000000 5.975521 3.348495 2.053014 2.709982 2.183889 1.105967 4.185484 2.156349 4.968169 5.033039 4.575272 5.739516 5.043797 7.009456 6.453318 7.318081 3.087001 2.548819 0.000000 5.439019 4.050985 5.012406 2.089612 2.713482 3.946571 1.109007 4.045435 2.172852 2.164881 4.742489 5.367365 5.344200 6.397271 6.378778 6.850789 2.353342 3.395119 4.550336 0.000000 6.890561 4.518745 4.115251 1.031016 2.094468 2.847494 2.090109 3.578611 2.830163 2.667558 5.611962 6.694228 6.011096 7.898582 7.330379 8.180491 2.975541 2.451840 2.658298 2.964547 0.000000 4.992347 2.137313 3.420003 2.609245 2.711578 2.171382 3.632114 1.106350 4.993954 4.160000 2.804711 4.140270 2.903968 5.184449 4.259491 5.234583 2.935457 3.765978 2.568258 3.526880 3.164809 0.000000 4.915611 2.120068 2.773514 3.984262 3.520864 2.193023 5.221858 1.106832 6.397334 5.907329 2.767161 4.077630 2.895416 5.121750 4.237798 5.188716 3.796451 4.332888 2.458909 5.127519 4.365908 1.829658 0.000000 7.345174 6.307038 6.515738 3.499298 4.115482 5.630382 2.206930 6.210488 1.106146 2.823709 7.152592 7.654842 7.842809 8.712205 8.880875 9.281842 3.988890 4.142899 6.022101 2.510073 3.838062 5.779911 7.280133 0.000000 7.861680 6.295633 5.892470 2.861696 3.573372 4.970783 2.201333 5.832842 1.107595 2.799669 7.352513 8.096397 7.983335 9.282578 9.187602 9.783342 3.933382 3.370796 5.062715 3.099413 2.727844 5.456414 6.795436 1.790100 0.000000 6.394794 5.332534 5.009358 2.806392 2.828531 4.368306 2.209530 5.250716 1.105298 3.520897 6.405004 6.917930 7.290887 8.142441 8.465343 8.850630 2.769138 2.554685 4.812471 2.540326 3.184664 5.113396 6.291808 1.787167 1.791920 0.000000 7.269715 5.188742 6.218261 2.691140 4.057581 4.813166 2.187878 4.600646 3.514918 1.103714 5.665978 6.641885 5.657705 7.473822 6.613533 7.462426 4.242815 4.838974 4.958375 2.496408 2.972379 3.625082 5.424448 3.822583 3.824171 4.369467 0.000000 7.877361 6.275250 7.117977 3.435285 4.692560 5.847153 2.194969 5.915766 2.785634 1.104868 6.823645 7.571619 7.044028 8.418712 7.948126 8.593140 4.722968 5.211081 6.080740 2.527250 3.699790 5.085183 6.868542 2.603014 3.113458 3.812915 1.795720 0.000000 8.294993 6.191266 6.496320 2.754034 4.186551 5.158399 2.194670 5.446047 2.832531 1.108130 6.954458 7.941850 7.117254 8.929200 8.205490 9.050285 4.634087 4.598344 5.080969 3.095153 2.519325 4.642417 6.276380 3.218861 2.625936 3.838109 1.791279 1.786023 0.000000 3.647280 2.258249 0.993910 4.121964 2.769109 1.999358 5.156416 2.548129 5.729303 6.438231 3.481807 4.045045 4.592858 5.410637 5.833103 6.180992 2.685058 3.010623 2.862904 4.959885 4.656978 3.545835 2.925725 6.601154 6.240397 5.129662 6.415128 7.261487 6.875084 0.000000 4.979467 2.759798 4.896983 4.924003 4.911124 4.120190 5.696664 2.590314 7.131717 6.007058 2.180196 3.434351 1.093600 3.924515 2.175339 3.441651 4.827556 5.956410 4.544208 5.302445 5.508580 2.372568 2.412475 7.765614 7.709537 7.242523 5.206142 6.761866 6.614588 4.722813 0.000000 2.907210 4.560254 6.909241 7.806537 7.210133 6.928268 8.006947 5.892291 8.975695 8.793185 3.447940 2.163572 3.924877 1.094064 3.442235 2.189490 6.375326 8.005426 7.900371 7.061428 8.755405 6.182298 6.110486 9.249555 9.944892 8.685573 8.323975 9.125156 9.753151 6.045813 5.018472 0.000000 5.720902 4.649934 7.102355 7.162405 7.170857 6.501994 7.649751 4.975702 9.093520 7.812331 3.440681 3.900737 2.169732 3.438404 1.095159 2.177859 6.855998 8.230082 7.016475 7.039154 7.835916 4.769835 4.763859 9.538916 9.795832 9.228059 6.913819 8.346434 8.554460 6.718569 2.493128 4.353170 0.000000 4.968740 5.328290 7.913784 8.362277 8.102357 7.620479 8.637665 6.243051 9.892275 9.049275 3.939463 3.426679 3.447867 2.176582 2.183382 1.094263 7.478953 9.076405 8.392083 7.787364 9.212675 6.264408 6.217807 10.193748 10.772472 9.847844 8.312228 9.415862 9.957079 7.248193 4.348115 2.520545 2.519520 0.000000 C12H18ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:9,10,16,15,14,13,5,8,7,6,12,11,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s2s6;s7;s7;s2;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6157780 0.2266952 0.2133520 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= 9316 NPrTT= 46142 LenC2= 8259 LenP2D= 26236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 197 197 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1132.02133482307 -1132.08642208888 -0.065087265813 -1132.30062412667 -0.214202037783 -1132.30789624524 -0.007272118571 -1132.34158086255 -0.033684617308 -1132.34277530703 -0.001194444488 -1132.34282021428 -0.000044907250 -1132.34283838382 -0.000018169538 -1132.34266254527 0.000175838556 -1132.34266294740 -0.000000402136 -1132.34266314057 -0.000000193172 -1132.34266346183 -0.000000321254 -1132.34266347800 -0.000000016177 -1132.34266347895 -0.000000000945 -1132.34266347916 -0.000000000211 -1132.34266347916 0.000000000000 -1132.34266348 16 1.127667267753e+03 -5.072773053750e+03 1.606505451008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942003. 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= 20910 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= 9.04D-15 1.00D-09 XBig12= 2.22D+02 8.59D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.04D-15 1.00D-09 XBig12= 5.25D+01 1.58D+00. 102 vectors produced by pass 2 Test12= 9.04D-15 1.00D-09 XBig12= 2.14D-01 5.74D-02. 102 vectors produced by pass 3 Test12= 9.04D-15 1.00D-09 XBig12= 8.06D-05 7.34D-04. 60 vectors produced by pass 4 Test12= 9.04D-15 1.00D-09 XBig12= 1.56D-08 1.63D-05. 4 vectors produced by pass 5 Test12= 9.04D-15 1.00D-09 XBig12= 1.74D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 1.00D-09 XBig12= 9.99D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.092 21.140 147.668 10.882 -19.145 135.032 267.586 50.266 260.993 35.452 -55.683 241.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1900.700S 2017-11-20T10:51:37.000+01:00 -100.70320 -18.80541 -18.75133 -13.98129 -9.98359 -9.96690 -9.95609 -9.95359 -9.92967 -9.92317 -9.92018 -9.91952 -9.91625 -9.91534 -9.88340 -9.88182 -9.18204 -7.00797 -6.99410 -6.99356 -0.98449 -0.92123 -0.82292 -0.80820 -0.76188 -0.71616 -0.69229 -0.67961 -0.65957 -0.61881 -0.61139 -0.56777 -0.55016 -0.53206 -0.52580 -0.49150 -0.45353 -0.44613 -0.43661 -0.42559 -0.41855 -0.41557 -0.40441 -0.38891 -0.38417 -0.38054 -0.37027 -0.35845 -0.34630 -0.33952 -0.33592 -0.33209 -0.32250 -0.31573 -0.29940 -0.29794 -0.29308 -0.29124 -0.28910 -0.27070 -0.26519 -0.22966 -0.21738 -0.20346 -0.17141 -0.04989 -0.03897 -0.01963 0.03384 0.06061 0.08670 0.09125 0.09380 0.10107 0.10377 0.10655 0.11378 0.12335 0.12563 0.13420 0.13771 0.14098 0.14700 0.15408 0.15972 0.17008 0.17367 0.17926 0.18492 0.19031 0.19873 0.20150 0.20521 0.21307 0.21703 0.22486 0.23914 0.24471 0.24954 0.26029 0.26820 0.27874 0.28474 0.29783 0.30008 0.31188 0.31969 0.32872 0.33266 0.34337 0.35063 0.35440 0.35998 0.36170 0.36940 0.37483 0.38091 0.38948 0.39109 0.40152 0.40686 0.41753 0.42070 0.43599 0.43793 0.45414 0.46263 0.47003 0.48598 0.49419 0.51868 0.52744 0.53663 0.58495 0.59723 0.60304 0.61408 0.64039 0.64894 0.67578 0.68327 0.70208 0.72655 0.72803 0.74574 0.77565 0.81030 0.83687 0.84694 0.87288 0.88148 0.90026 0.90699 0.92624 0.95534 0.95710 0.97689 0.97937 0.99715 1.00730 1.01170 1.03273 1.03684 1.05711 1.07087 1.08513 1.09831 1.11704 1.12333 1.13304 1.13835 1.14732 1.16473 1.21404 1.22554 1.26103 1.28262 1.30378 1.35618 1.36742 1.45755 1.52384 1.72219 1.80163 5.87841 5.91238 5.91330 8.82403 22.25228 22.47587 22.51291 22.51647 22.56078 22.59644 22.63124 22.63333 22.63985 22.65017 22.65748 22.76096 31.50788 41.51952 41.55764 217.72638 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 H H H H H H H H H H H H H H H H H H -0.045813 -0.299259 -0.450353 -0.316988 -0.423560 -0.125983 -0.059745 -0.308009 -0.680719 -0.697534 0.513122 -0.314988 -0.326490 -0.209707 -0.229762 -0.242296 0.226704 0.229793 0.215142 0.213978 0.240060 0.241587 0.231893 0.213121 0.199793 0.233002 0.232370 0.209381 0.197370 0.357785 0.256981 0.254975 0.229722 0.234428 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 Cl O O N C C C C C C C C C C C C -0.045813 -0.299259 -0.092568 -0.076928 0.032937 0.089159 0.154232 0.165471 -0.034803 -0.058413 0.513122 -0.314988 -0.069509 0.045268 -0.000039 -0.007868 0.00000 -2.87928547e-01 1.31829314e+00 -2.58753757e-01 1.73092241e+02 2.11400487e+01 1.47668298e+02 1.08816863e+01 -1.91446100e+01 1.35031971e+02 -11.3619 -7.5050 0.0015 0.0018 0.0025 2.9517 13.7684 19.2499 32.2896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3883 18.8893 32.2056 54.3336 83.0077 97.5477 130.4724 156.1410 175.6258 199.7109 206.7367 233.7946 252.2663 257.9840 260.4174 309.8307 377.8262 385.6550 420.7234 438.3804 445.3831 452.0429 472.6180 495.0070 538.8215 547.8309 624.6677 669.3648 684.1474 705.3800 750.6816 801.9641 825.6754 837.5029 847.6519 909.6080 914.7164 918.9309 927.0700 938.3076 951.7229 969.7445 994.9721 1020.0223 1039.5573 1065.6692 1097.4742 1100.8110 1127.4484 1129.9532 1149.7802 1169.6106 1173.2165 1223.1979 1228.6640 1241.4827 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