Gaussian 09 GINC-KIMIK2023 CBGUSER 000245954 EM64L-G09RevD.01 31-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 225.5868999999999 0 1 AuxInfo=1/0/N:9,7,8,6,15,16,13,12,14,11,10,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27233.inp" -scrdir="/scratch/" chk=000245954.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 000245954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15 15 16 14 5 10 10 10 11 28 6 7 8 9 17 18 19 20 21 22 23 24 25 26 27 12 13 14 29 15 30 16 16 31 32 1.7304 1.5018 1.368 1.2127 1.4089 1.4248 1.0255 1.5347 1.5219 1.5241 1.5236 1.1147 1.1077 1.095 1.1025 1.0969 1.0953 1.0969 1.0991 1.0966 1.0981 1.0955 1.4117 1.4079 1.3928 1.0875 1.3942 1.096 1.3947 1.4002 1.0915 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 10 11 2 2 2 6 6 7 5 5 5 9 9 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 2 2 3 4 4 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 28 28 6 7 8 7 8 8 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 4 4 12 13 13 14 29 29 15 30 30 12 16 16 16 31 31 15 32 32 120.2158 125.0757 117.1728 117.7497 108.8916 107.9197 99.5782 112.1636 114.4922 112.7954 113.7119 108.8904 109.0473 109.3497 110.1323 105.3671 111.7105 111.5861 111.6408 107.5015 107.5515 106.5793 111.1441 111.7265 111.141 108.1467 107.8528 106.6249 110.9644 111.1925 112.0569 107.3893 107.4536 107.5651 126.0132 106.3571 127.6296 117.0627 122.4175 120.5197 117.8644 121.6398 120.4958 119.5361 120.2909 120.1729 118.3586 118.772 122.8694 121.0511 119.4488 119.5 118.1592 120.9405 120.9004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 28 28 10 10 28 28 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 5 5 5 17 17 17 18 18 18 4 4 13 13 4 4 12 12 11 11 29 29 11 11 30 30 1 1 12 12 13 13 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 7 8 3 4 2 3 2 3 12 13 12 13 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 29 14 29 15 30 15 30 1 16 1 16 16 31 16 31 15 32 15 32 14 32 14 32 -61.1232 60.8635 178.7369 -1.0215 179.1015 179.7587 -0.1156 0.2546 -179.6198 -179.6701 0.4027 -0.1685 179.9042 -57.8962 64.2973 178.7821 -177.2728 -55.0793 59.4055 52.5395 174.733 -70.7822 171.0985 -68.5278 50.6228 -68.9569 51.4167 170.5674 62.0969 -177.5295 -58.3788 170.123 -68.9742 49.9923 54.1659 175.0688 -65.9648 -75.7106 45.1923 164.1587 169.4794 50.0191 -70.401 47.5401 -71.9202 167.6597 -67.7929 172.7468 52.3266 -179.9143 0.0945 0.0144 -179.9767 179.9156 -0.0845 -0.0092 179.9907 179.9912 -0.0098 -0.0176 179.9815 -0.0011 -179.9999 179.999 0.0002 179.9989 0.0028 -0.0002 -179.9963 0.0058 -179.9981 -179.9955 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 170 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7707 LenP2D= 24947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00371 0.00418 0.00451 0.01317 0.01369 0.01470 0.01561 0.01788 0.01982 0.02053 0.02078 0.02111 0.02117 0.02136 0.02150 0.02172 0.02802 0.03419 0.04277 0.04822 0.05432 0.05560 0.05616 0.05660 0.05710 0.05738 0.07047 0.07217 0.08157 0.08796 0.12522 0.15203 0.15723 0.15862 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16019 0.16048 0.16234 0.16910 0.18458 0.20068 0.21874 0.22235 0.23248 0.23820 0.24879 0.24998 0.25941 0.26632 0.28800 0.29496 0.29945 0.30356 0.31308 0.32027 0.32224 0.32881 0.33500 0.33850 0.33931 0.34032 0.34053 0.34094 0.34228 0.34264 0.34438 0.34632 0.34847 0.35084 0.36303 0.36886 0.41138 0.41804 0.43025 0.43528 0.44876 0.45633 0.46089 0.46494 0.48931 0.52221 0.88942 RFO step: Lambda=-1.52024371D-07. 1 2 3 0.00128277 0.00000154 0.00000000 0.00000141 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.45320 2.88464 2.64275 2.37581 2.63463 2.67945 1.93190 2.93335 2.91422 2.90696 2.91544 2.08622 2.09510 2.08900 2.08138 2.08710 2.08756 2.08549 2.08320 2.08786 2.08740 2.08797 2.68842 2.68591 2.65217 2.06972 2.66535 2.06188 2.65949 2.67302 2.06977 2.06526 2.10581 2.23341 1.99705 2.05272 1.92070 1.90271 1.77508 1.94656 1.97071 1.93993 2.01514 1.88793 1.86015 1.91453 1.91362 1.86629 1.90882 1.94079 1.92818 1.89650 1.88615 1.90232 1.91592 1.92633 1.94163 1.89431 1.89585 1.88880 1.92170 1.94041 1.95971 1.87884 1.87701 1.88312 2.21075 1.86416 2.20827 2.04129 2.15027 2.09162 2.07595 2.10962 2.09761 2.08100 2.08582 2.11636 2.06444 2.07842 2.14033 2.12687 2.07878 2.07753 2.05059 2.11099 2.12161 -1.05843 1.08159 3.13167 -0.00111 3.13947 3.13871 -0.00390 0.00139 -3.14121 3.13901 -0.00332 -0.00698 3.13388 -0.95517 1.19691 -3.08479 -3.06914 -0.91706 1.08442 1.01485 -3.11626 -1.11477 3.00685 -1.18180 0.93290 -1.15192 0.94262 3.05732 1.06412 -3.12453 -1.00983 3.08935 -1.10653 0.99044 1.03192 3.11922 -1.06699 -1.17083 0.91648 3.01345 3.07714 0.99647 -1.11519 0.93916 -1.14151 3.03001 -1.10532 3.09719 0.98553 3.14090 -0.00027 0.00002 -3.14116 -3.14085 0.00047 -0.00001 3.14131 -3.14146 0.00009 -0.00028 3.14127 -0.00009 -3.14149 -3.14141 0.00038 3.14136 -0.00033 -0.00019 3.14131 0.00019 -3.14131 3.14159 0.00009 -0.00005 0.00005 0.00008 0.00012 -0.00002 -0.00008 0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00006 0.00000 0.00001 0.00007 -0.00006 0.00001 0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00007 0.00005 -0.00005 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00014 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 -0.00005 0.00002 -0.00011 -0.00002 -0.00001 0.00001 0.00005 0.00005 0.00004 0.00000 0.00007 0.00006 0.00005 0.00005 0.00007 -0.00003 0.00002 0.00009 0.00005 0.00006 -0.00001 0.00007 0.00003 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00004 0.00009 0.00000 -0.00004 0.00000 -0.00009 0.00004 -0.00005 0.00006 -0.00006 0.00001 -0.00003 0.00008 0.00010 -0.00009 0.00000 -0.00009 0.00007 0.00002 -0.00010 -0.00006 0.00001 0.00007 0.00005 0.00004 -0.00007 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00016 -0.00013 -0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00009 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00011 -0.00005 -0.00002 -0.00050 -0.00013 -0.00025 0.00012 -0.00036 0.00000 -0.00011 -0.00015 0.00000 -0.00003 0.00031 0.00034 0.00043 0.00025 0.00027 0.00036 0.00027 0.00029 0.00038 0.00119 0.00108 0.00104 0.00130 0.00120 0.00116 0.00121 0.00111 0.00107 0.00087 0.00085 0.00087 0.00083 0.00081 0.00083 0.00087 0.00085 0.00087 0.00099 0.00101 0.00100 0.00094 0.00096 0.00095 0.00086 0.00087 0.00086 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00001 -0.00008 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00006 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00020 0.00013 0.00016 0.00013 0.00001 -0.00017 0.00004 0.00027 0.00006 0.00012 0.00007 0.00000 -0.00001 -0.00003 -0.00003 -0.00006 0.00000 -0.00009 -0.00007 -0.00003 -0.00004 -0.00006 -0.00006 -0.00005 -0.00010 0.00005 -0.00001 0.00003 0.00002 -0.00018 -0.00001 0.00002 0.00023 -0.00017 -0.00007 0.00023 0.00019 -0.00002 0.00018 -0.00013 -0.00011 -0.00007 0.00011 0.00015 -0.00004 -0.00006 -0.00015 -0.00002 -0.00008 -0.00015 0.00006 -0.00013 0.00009 0.00021 -0.00006 0.00011 -0.00002 -0.00006 -0.00004 0.00006 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00004 -0.00003 0.00024 -0.00021 0.00015 -0.00011 -0.00003 0.00019 -0.00008 -0.00011 -0.00011 0.00008 0.00002 0.00008 0.00015 -0.00023 0.00008 0.00001 -0.00009 0.00010 -0.00005 -0.00005 0.00092 0.00086 0.00086 -0.00078 -0.00078 -0.00064 -0.00065 -0.00028 -0.00029 0.00014 0.00011 -0.00023 -0.00026 0.00070 0.00081 0.00084 0.00068 0.00080 0.00083 0.00097 0.00109 0.00112 0.00188 0.00157 0.00178 0.00201 0.00170 0.00191 0.00171 0.00140 0.00160 0.00060 0.00056 0.00070 0.00033 0.00028 0.00042 0.00065 0.00060 0.00074 0.00040 0.00042 0.00040 0.00017 0.00019 0.00017 0.00031 0.00033 0.00031 -0.00011 -0.00002 -0.00008 0.00001 0.00009 0.00023 0.00006 0.00020 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00005 -0.00014 -0.00010 0.00002 -0.00004 0.00001 -0.00005 -0.00004 0.00003 -0.00008 -0.00002 -0.00015 -0.00001 0.00016 0.00011 0.00001 -0.00022 0.00002 0.00022 0.00008 0.00000 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00009 -0.00003 -0.00001 0.00010 0.00004 0.00002 0.00009 -0.00015 -0.00001 0.00007 0.00024 -0.00021 -0.00006 0.00027 0.00027 -0.00002 0.00014 -0.00013 -0.00020 -0.00004 0.00006 0.00020 -0.00010 -0.00005 -0.00018 0.00006 0.00002 -0.00024 0.00006 -0.00023 0.00016 0.00023 -0.00017 0.00005 -0.00001 0.00001 0.00001 0.00011 -0.00006 0.00003 -0.00003 -0.00001 0.00006 0.00003 0.00013 0.00011 -0.00024 0.00011 -0.00010 -0.00001 0.00023 -0.00008 -0.00015 -0.00012 0.00010 0.00002 0.00012 0.00019 -0.00031 0.00006 0.00003 -0.00009 0.00015 -0.00007 -0.00007 0.00080 0.00081 0.00084 -0.00128 -0.00092 -0.00089 -0.00053 -0.00064 -0.00028 0.00003 -0.00004 -0.00023 -0.00030 0.00101 0.00115 0.00127 0.00093 0.00107 0.00119 0.00124 0.00138 0.00150 0.00307 0.00265 0.00282 0.00332 0.00290 0.00307 0.00292 0.00250 0.00267 0.00147 0.00141 0.00157 0.00116 0.00109 0.00125 0.00151 0.00145 0.00161 0.00139 0.00143 0.00140 0.00111 0.00115 0.00112 0.00117 0.00121 0.00118 -0.00011 -0.00004 -0.00005 0.00002 0.00011 0.00019 0.00004 0.00012 0.00002 0.00002 -0.00005 -0.00005 -0.00001 0.00003 -0.00009 -0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 3.45305 2.88463 2.64291 2.37593 2.63464 2.67923 1.93192 2.93356 2.91430 2.90697 2.91549 2.08621 2.09510 2.08903 2.08140 2.08708 2.08755 2.08548 2.08319 2.08788 2.08742 2.08798 2.68833 2.68587 2.65215 2.06982 2.66539 2.06190 2.65958 2.67288 2.06976 2.06533 2.10605 2.23320 1.99699 2.05299 1.92098 1.90270 1.77523 1.94643 1.97051 1.93989 2.01520 1.88813 1.86005 1.91448 1.91345 1.86635 1.90884 1.94055 1.92824 1.89627 1.88631 1.90255 1.91575 1.92638 1.94162 1.89432 1.89586 1.88890 1.92165 1.94044 1.95967 1.87883 1.87707 1.88315 2.21088 1.86427 2.20803 2.04140 2.15017 2.09161 2.07618 2.10954 2.09746 2.08088 2.08592 2.11638 2.06456 2.07861 2.14002 2.12693 2.07881 2.07744 2.05074 2.11091 2.12153 -1.05763 1.08240 3.13251 -0.00239 3.13855 3.13782 -0.00443 0.00075 -3.14150 3.13904 -0.00336 -0.00721 3.13358 -0.95416 1.19806 -3.08352 -3.06821 -0.91599 1.08561 1.01609 -3.11487 -1.11327 3.00992 -1.17915 0.93572 -1.14860 0.94551 3.06039 1.06704 -3.12203 -1.00715 3.09082 -1.10512 0.99201 1.03307 3.12032 -1.06574 -1.16932 0.91793 3.01506 3.07853 0.99789 -1.11380 0.94027 -1.14036 3.03113 -1.10415 3.09840 0.98671 3.14079 -0.00032 -0.00003 -3.14114 -3.14074 0.00066 0.00003 3.14143 -3.14143 0.00011 -0.00032 3.14122 -0.00010 -3.14146 -3.14150 0.00033 3.14136 -0.00036 -0.00018 3.14128 0.00017 -3.14128 3.14153 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000022 0.006412 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.833655e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15 15 16 14 5 10 10 10 11 28 6 7 8 9 17 18 19 20 21 22 23 24 25 26 27 12 13 14 29 15 30 16 16 31 32 1.8274 1.5265 1.3985 1.2572 1.3942 1.4179 1.0223 1.5523 1.5421 1.5383 1.5428 1.104 1.1087 1.1055 1.1014 1.1044 1.1047 1.1036 1.1024 1.1049 1.1046 1.1049 1.4226 1.4213 1.4035 1.0952 1.4104 1.0911 1.4073 1.4145 1.0953 1.0929 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 5 10 10 11 2 2 2 6 6 7 5 5 5 9 9 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 2 2 3 4 4 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 28 28 6 7 8 7 8 8 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 4 4 12 13 13 14 29 29 15 30 30 12 16 16 16 31 31 15 32 32 120.6541 127.965 114.4225 117.6121 110.0481 109.0174 101.7048 111.5297 112.9134 111.1496 115.4589 108.1705 106.5787 109.6942 109.6425 106.9304 109.3672 111.1993 110.4764 108.6612 108.0683 108.9947 109.774 110.3708 111.2472 108.5359 108.624 108.2201 110.1056 111.1772 112.283 107.6495 107.5449 107.895 126.6668 106.8088 126.5244 116.9574 123.2016 119.841 118.9434 120.8723 120.1843 119.2327 119.5089 121.2584 118.2836 119.0844 122.632 121.8607 119.1054 119.0339 117.4903 120.9507 121.559 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 10 5 5 11 11 28 28 10 10 28 28 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 5 5 5 17 17 17 18 18 18 4 4 13 13 4 4 12 12 11 11 29 29 11 11 30 30 1 1 12 12 13 13 31 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 8 3 4 2 3 2 3 12 13 12 13 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 29 14 29 15 30 15 30 1 16 1 16 16 31 16 31 15 32 15 32 14 32 14 -60.6438 61.9707 179.4317 -0.0637 179.8782 179.8346 -0.2233 0.0797 -179.9783 179.8518 -0.1901 -0.4 179.558 -54.7272 68.5777 -176.7455 -175.8489 -52.5439 62.1329 58.1467 -178.5483 -63.8716 172.2797 -67.7123 53.4514 -66.0001 54.0079 175.1716 60.9695 -179.0226 -57.8589 177.0065 -63.3997 56.7478 59.1245 178.7183 -61.1342 -67.0836 52.5102 172.6578 176.3072 57.0934 -63.896 53.8101 -65.4037 173.607 -63.33 177.4562 56.4669 179.9605 -0.0157 0.0009 -179.9753 -179.9577 0.0267 -0.0008 179.9837 -179.9922 0.0051 -0.0158 179.9815 -0.0054 -179.9941 -179.9895 0.0217 179.9864 -0.0189 -0.0109 179.9838 0.011 -179.9837 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:9,7,8,6,15,16,13,12,14,11,10,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276375 0.000000 6.957782 2.300668 0.000000 5.104020 2.223102 2.354160 0.000000 8.750448 1.501787 2.854562 3.656992 0.000000 9.229959 2.470454 3.004170 4.245727 1.534699 0.000000 9.217620 2.445000 2.963478 4.228992 1.521904 2.536486 0.000000 9.372745 2.310844 4.268551 4.476731 1.524114 2.572474 2.537025 0.000000 9.083605 2.965486 3.806374 4.435442 2.560705 1.523587 3.907305 3.039782 0.000000 6.435573 1.368034 1.212702 1.408915 2.488929 3.011449 2.982485 3.630567 3.546491 0.000000 3.992561 3.601637 2.975246 1.424838 4.962850 5.388106 5.369603 5.886857 5.548685 2.514443 0.000000 2.687724 4.614631 4.366095 2.419407 6.073528 6.579484 6.564919 6.782192 6.558652 3.752995 1.411747 0.000000 4.508184 4.311118 2.858338 2.482582 5.441342 5.645846 5.623371 6.611198 5.970882 2.989465 1.407916 2.448270 0.000000 1.730409 5.910452 5.305711 3.687848 7.329300 7.739729 7.724369 8.128557 7.726550 4.912411 2.402295 1.392823 2.777776 0.000000 3.989018 5.691761 4.194287 3.743051 6.834485 6.988985 6.967580 7.997252 7.253157 4.381842 2.421035 2.812162 1.394215 2.397716 0.000000 2.694954 6.392499 5.273780 4.234664 7.688324 7.950084 7.931749 8.690775 8.060696 5.199943 2.810632 2.448207 2.432770 1.394701 1.400222 0.000000 8.879420 2.739459 2.323991 4.040328 2.169266 1.114741 2.738006 3.512469 2.165512 2.740210 4.964945 6.261446 4.965167 7.295499 6.252121 7.326770 0.000000 10.322324 3.430160 3.877366 5.311151 2.166063 1.107685 2.771857 2.907739 2.170260 4.025791 6.446241 7.663936 6.623490 8.812836 7.951865 8.972787 1.767499 0.000000 10.312509 3.414168 3.917640 5.308850 2.179007 2.880332 1.094980 2.830000 4.296247 4.037267 6.453155 7.657656 6.652199 8.814027 7.982494 8.990033 3.201275 2.674601 0.000000 8.951200 2.780387 2.346068 4.106117 2.183196 2.745203 1.102517 3.499135 4.176598 2.789352 5.029150 6.331014 5.018122 7.363131 6.303954 7.386880 2.480155 3.042242 1.772182 0.000000 8.959967 2.633973 3.371478 4.188737 2.179631 3.492273 1.096937 2.801177 4.724630 3.183446 5.310302 6.385998 5.683492 7.552492 6.989691 7.846152 3.709206 3.812551 1.768243 1.763235 0.000000 10.447662 3.304834 5.026608 5.508983 2.174120 2.802458 2.932368 1.095260 3.288387 4.555660 6.903506 7.844159 7.542948 9.179355 8.935943 9.693581 3.838659 2.712883 2.808405 3.921166 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4.110337 3.628818 3.016630 1.417904 5.020993 5.489246 5.470746 5.981219 5.614056 2.527134 0.000000 2.781974 4.617060 4.414231 2.421419 6.107400 6.665770 6.644840 6.846143 6.616415 3.759402 1.422649 0.000000 4.636397 4.398503 2.939927 2.497538 5.568809 5.813914 5.800112 6.764926 6.074774 3.055207 1.421320 2.460973 0.000000 1.827356 5.943023 5.390075 3.707167 7.400005 7.868867 7.849147 8.217871 7.809409 4.952356 2.434374 1.403466 2.809094 0.000000 4.101984 5.786555 4.301085 3.764997 6.979227 7.184196 7.170668 8.159628 7.373018 4.460942 2.442848 2.818023 1.410442 2.412308 0.000000 2.796437 6.470819 5.385780 4.267912 7.813094 8.131765 8.115219 8.831423 8.176655 5.274773 2.851473 2.465868 2.469087 1.407343 1.414503 0.000000 9.165713 2.813072 2.434591 4.163230 2.167275 1.103980 2.718767 3.508094 2.178741 2.855808 5.137279 6.430653 5.203674 7.517379 6.528471 7.598773 0.000000 10.504461 3.456755 4.007063 5.380608 2.149598 1.108680 2.772900 2.810575 2.181579 4.111121 6.560851 7.752221 6.832433 8.956979 8.197911 9.191248 1.777864 0.000000 10.488494 3.455831 4.040729 5.377006 2.175060 2.844295 1.105453 2.786372 4.300357 4.122323 6.559066 7.741820 6.840928 8.948269 8.204974 9.190212 3.116235 2.605086 0.000000 9.154839 2.820675 2.467174 4.163014 2.195394 2.774387 1.101421 3.505163 4.218952 2.868725 5.135252 6.423858 5.205472 7.509888 6.527800 7.593893 2.473762 3.090591 1.792855 0.000000 9.145869 2.694421 3.547046 4.291922 2.188523 3.517627 1.104447 2.778001 4.789505 3.306779 5.447556 6.494237 5.899858 7.704984 7.228985 8.061750 3.722615 3.794331 1.788621 1.795773 0.000000 10.576454 3.369624 5.117052 5.602333 2.176352 2.816314 2.842192 1.104687 3.452958 4.635622 6.998159 7.918460 7.689991 9.278935 9.096525 9.839036 3.804611 2.599608 2.638319 3.842357 3.206965 0.000000 9.320172 2.627195 4.743560 4.626227 2.183159 3.529458 2.733582 1.103596 4.146792 3.959459 6.020687 6.770185 6.900597 8.149079 8.263423 8.843730 4.334032 3.797384 3.058676 3.757437 2.510734 1.792589 0.000000 9.236827 2.580085 4.739971 4.565780 2.193331 2.853783 3.503792 1.102383 2.817869 3.927367 5.965069 6.695896 6.867275 8.080190 8.227783 8.791606 3.851313 3.226330 3.823740 4.357028 3.761346 1.792596 1.787162 0.000000 9.796180 4.019198 4.359471 5.264170 3.556707 2.184662 4.739063 4.149216 1.104850 4.355305 6.226301 7.261397 6.507154 8.354093 7.728099 8.596125 2.479631 2.542130 4.966602 4.837477 5.664718 4.315571 5.199425 3.863424 0.000000 8.180503 2.690117 3.485824 3.697741 2.874719 2.198092 4.277602 3.461805 1.104607 3.054711 4.736523 5.646359 5.292032 6.822068 6.545309 7.246969 2.569835 3.107576 4.848041 4.447924 4.960238 4.066728 4.320051 3.011462 1.783508 0.000000 9.736899 3.459540 4.754930 5.112948 2.942830 2.212176 4.370665 2.874271 1.104906 4.321263 6.320852 7.195787 6.943958 8.452050 8.250550 8.954725 3.111967 2.530937 4.578137 4.855527 5.094316 3.059947 3.908864 2.310217 1.782558 1.786343 0.000000 5.172084 2.258425 3.216827 1.022317 3.783268 4.575216 4.548022 4.316379 4.606469 2.041445 2.097442 2.562395 3.393923 3.960651 4.540125 4.797364 4.656477 5.610427 5.594347 4.649161 4.418333 5.405440 4.250974 4.168026 5.482685 3.781334 5.014062 0.000000 2.896769 4.587260 4.930152 2.647300 6.113645 6.794883 6.771720 6.613376 6.646450 4.039277 2.196033 1.095249 3.459467 2.171402 3.913159 3.450470 6.736203 7.867879 7.850581 6.727248 6.539585 7.712305 6.451752 6.361003 7.384680 5.665089 7.069287 2.340628 0.000000 5.727440 4.163006 2.222629 2.745413 5.095565 5.202429 5.192467 6.439077 5.632873 2.764807 2.176780 3.446602 1.091100 3.900172 2.185623 3.459848 4.455167 6.150505 6.168366 4.462833 5.426674 7.266807 6.668472 6.653304 5.989131 4.999530 6.585100 3.755128 4.359481 0.000000 4.964953 6.518315 4.732062 4.656839 7.577315 7.659878 7.649371 8.860629 7.921267 5.139908 3.432701 3.913295 2.166061 3.406520 1.095273 2.168926 6.883661 8.616057 8.629050 6.885279 7.774910 9.736813 9.015589 8.991851 8.167792 7.167608 8.869841 5.509347 5.008426 2.509489 0.000000 2.932840 7.562414 6.402103 5.360489 8.894496 9.179872 9.163875 9.924185 9.205271 6.353543 3.944335 3.453016 3.462924 2.181074 2.193946 1.092890 8.609271 10.233228 10.232385 8.603817 9.103068 10.929891 9.929676 9.878240 9.576197 8.268752 9.996479 5.868677 4.346375 4.369527 2.518199 0.000000 1.1196600 0.1719941 0.1632758 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= 191 191 191 191 191 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8778 NPrTT= 43748 LenC2= 7669 LenP2D= 24703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.77818897856 -1130.78774324001 -0.009554261454 -1131.06725496143 -0.279511721411 -1130.97109780154 0.096157159883 -1131.17303237126 -0.201934569719 -1131.19690997367 -0.023877602412 -1131.19767628367 -0.000766309999 -1131.19778862904 -0.000112345368 -1131.19779992494 -0.000011295901 -1131.19779105632 0.000008868616 -1131.19779046226 0.000000594064 -1131.19779148194 -0.000001019684 -1131.19779157241 -0.000000090466 -1131.19779160133 -0.000000028916 -1131.19779160294 -0.000000001610 -1131.19779160314 -0.000000000204 -1131.19779160314 0.000000000002 -1131.19779160316 -0.000000000024 -1131.19779160 18 1.127354638175e+03 -5.018652355852e+03 1.579735791065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12368187e+00 -2.92210029e-01 6.52493878e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 -0.033235618 -0.029968151 0.000295327 0.002692301 -0.016272227 0.001304886 -0.001766404 0.064183390 -0.005524714 -0.004485445 0.009264005 -0.000952275 -0.001203195 -0.001895152 0.003573769 0.000104283 0.013214262 -0.003650697 -0.001868998 0.011344308 0.007614992 0.007743613 -0.005177975 -0.001632568 -0.000168849 -0.002672419 -0.006072980 -0.018742716 -0.060113609 0.003973654 0.015082282 -0.010054910 0.001756474 0.004464358 0.003993899 -0.000049511 0.011854185 0.012531240 -0.000277320 0.015581858 0.012895707 -0.000037209 -0.004474539 0.006677481 -0.000808102 -0.006065919 0.007441436 -0.001006782 0.003564474 -0.005462324 0.002567739 0.001124323 -0.001959435 0.001880398 0.007336438 -0.000259503 -0.000708131 0.001069060 -0.000222259 -0.002180493 -0.000602187 -0.005245222 0.003595879 0.006489488 0.001793991 -0.000167947 -0.001702059 0.000974937 0.004906700 -0.000777859 -0.000089603 -0.003166616 0.000682571 0.003014788 -0.004305560 -0.004032271 -0.001730910 -0.000251939 0.004213767 -0.004635317 -0.000645133 0.002683510 0.004767508 -0.000234684 0.001335223 -0.004723249 0.000480831 -0.002370423 -0.003962006 0.000217639 -0.000508804 0.002285899 -0.000223877 -0.004016450 0.000061418 -0.000271748 0.064183390 0.011504856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.21041895746 -1131.21043292007 -0.000013962607 -1131.21043274485 0.000000175221 -1131.21043297052 -0.000000225668 -1131.21043298321 -0.000000012690 -1131.21043298549 -0.000000002281 -1131.21043298593 -0.000000000446 -1131.21043298594 -0.000000000002 -1131.21043299 8 1.126568788218e+03 -4.980212372449e+03 1.560975507014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702804 -18.800316 -18.755461 -14.052751 -10.056486 -9.977245 -9.971417 -9.970947 -9.924629 -9.919487 -9.917181 -9.909127 -9.897166 -9.892971 -9.888622 -9.885338 -9.181842 -7.007585 -6.993868 -6.993567 -1.010387 -0.932200 -0.879086 -0.808131 -0.761040 -0.742912 -0.694323 -0.672971 -0.668856 -0.630907 -0.604699 -0.571629 -0.569264 -0.537504 -0.515358 -0.485525 -0.454447 -0.447458 -0.427671 -0.419553 -0.416276 -0.404757 -0.400973 -0.393162 -0.383669 -0.374764 -0.363858 -0.353643 -0.349568 -0.340841 -0.339468 -0.325096 -0.323730 -0.322217 -0.310157 -0.300145 -0.293807 -0.289596 -0.271929 -0.269438 -0.253578 -0.229926 -0.226735 -0.204308 -0.054251 -0.048275 -0.017283 -0.001977 0.041046 0.058376 0.080689 0.091745 0.093182 0.107364 0.112543 0.119791 0.123355 0.128105 0.134805 0.145017 0.148041 0.153264 0.159353 0.163168 0.171821 0.181076 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0.57054 -1.06434 1.18635 -0.90670 -2.14517 1.23269 2.01628 -0.71605 0.09002 -0.00293 0.32398 0.04561 -1.00100 -0.09619 0.38948 0.27580 0.03007 -0.04209 0.31411 0.05947 0.15667 -0.26728 -0.80430 -0.56817 -1.12041 0.37866 0.10886 -1.61177 -0.21239 -0.07867 0.24424 -0.79504 -0.08901 0.58098 0.09849 0.35559 -0.28425 2.41394 -1.66843 -0.53258 0.18731 0.34677 -1.11531 1.33902 1.49860 -1.47639 -1.76865 -1.34844 -0.13115 -0.00398 0.00013 0.07626 -0.07217 -0.26071 -0.07595 0.00750 0.00632 -0.12176 -0.13149 -0.00408 0.00221 -0.02416 -0.00386 0.00143 0.01447 0.07418 -0.03513 0.00390 -0.00464 -0.05342 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 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 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 0.74383 1.22402 0.97457 1.01042 1.08718 0.93038 1.79229 1.79277 1.80251 0.22813 0.22810 0.22792 0.79014 0.79599 0.91390 0.76644 0.77681 0.98420 1.13237 0.85932 0.94273 0.91764 0.97768 1.16951 1.27321 0.20312 0.38633 0.48797 1.13250 0.85919 0.97087 0.85989 1.29600 1.02377 1.06933 0.43531 0.22599 0.40742 1.15908 0.83118 0.81974 0.74399 0.96031 0.99272 1.18292 0.11369 0.19426 0.47474 1.17463 0.81390 0.75613 0.45722 0.64554 0.89383 0.91425 0.01124 -0.03005 -0.01599 1.17428 0.81423 0.72347 0.63477 0.92122 0.90440 0.84112 0.18110 0.16737 0.03452 1.17422 0.81428 0.72414 0.71068 0.92717 0.91554 0.87841 0.21131 0.21017 0.16014 1.17423 0.81425 0.72528 0.70950 0.90664 0.87896 0.93318 0.19794 0.15618 0.24261 1.17424 0.81436 0.72302 0.69390 0.92343 0.90431 0.87975 0.23074 0.19926 0.16448 1.17451 0.81430 0.80092 0.14473 0.83116 0.85219 0.78555 0.07776 0.08454 0.14661 1.17441 0.81412 0.76801 0.29792 0.81850 0.94399 0.80397 -0.08981 -0.22369 0.19460 1.17429 0.81409 0.74415 0.54668 0.89582 0.92961 0.81764 0.06271 0.20318 0.25184 1.17433 0.81412 0.75041 0.55179 0.94402 0.91024 0.77718 0.08343 0.12499 0.23685 1.17452 0.81397 0.75308 0.62614 0.84694 0.85480 0.82729 -0.05477 -0.04645 0.24412 1.17442 0.81412 0.75723 0.52839 0.91310 0.93821 0.74959 -0.05923 0.12751 0.24412 1.17436 0.81414 0.75142 0.52517 0.94704 0.88687 0.78916 0.17007 -0.03291 0.23531 0.51011 0.23393 0.51219 0.28874 0.50867 0.27883 0.50689 0.22661 0.50894 0.26933 0.50881 0.28361 0.50968 0.26375 0.51033 0.25161 0.51029 0.27013 0.51046 0.26092 0.51243 0.27165 0.48974 0.17772 0.51123 0.23603 0.50575 0.18940 0.51461 0.25346 0.51127 0.23157 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 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 -0.069607 -0.349886 -0.280280 -0.472640 0.379312 -0.396484 -0.726054 -0.738765 -0.707500 0.287721 0.497990 -0.440018 -0.367359 -0.039634 -0.187465 -0.260623 0.255953 0.199069 0.212495 0.266499 0.221733 0.207582 0.226566 0.238062 0.219575 0.228621 0.215923 0.332539 0.252741 0.304855 0.231928 0.257151 0.00000 1.18530986e+00 -2.60619922e-01 8.23864553e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0128 -0.6624 0.2094 3.0918 -98.7027 -101.0841 -104.7195 -8.6191 1.5000 -1.3500 2.7994 0.4180 -3.2174 -8.6191 1.5000 -1.3500 152.6965 34.1726 6.5922 11.2763 57.1406 0.1038 35.3399 10.9316 0.6305 3.0934 -7120.3043 -894.4975 -549.1011 -417.3546 46.0213 -249.8087 -0.1277 -2.4758 0.5918 -1357.6305 -1330.2745 -252.7982 -9.8858 1.7646 -64.2558 0 -1131.210433 9.997E-9 3.579E-5 2.0812986,0.3107666,-2.3920653,-6.4080911,1.1152367,-1.0036741 C01 [X(C12H16Cl1N1O2)] 1.1853099 -0.2606199 0.0823865 @ 0.000041278 0.000035476 -0.000002608 0.000021021 -0.000014582 0.000047747 -0.000031177 0.000119494 0.000003964 -0.000096567 0.000051617 -0.000021240 -0.000013723 -0.000031386 0.000009211 0.000018250 0.000040781 -0.000013635 -0.000007438 0.000004537 0.000061872 -0.000001514 -0.000036704 0.000007622 0.000008207 -0.000016245 -0.000029120 -0.000050154 -0.000118767 -0.000033754 0.000054731 -0.000038744 0.000018797 -0.000027691 0.000109342 -0.000018915 0.000033549 -0.000011966 0.000014709 -0.000065541 -0.000121966 0.000009266 -0.000046307 -0.000050951 0.000010063 0.000092504 0.000069879 0.000004543 0.000006337 0.000003395 -0.000005231 0.000001031 -0.000009777 -0.000005930 -0.000002812 0.000009641 -0.000014401 0.000010534 -0.000012526 -0.000010239 0.000020065 -0.000012555 -0.000013171 -0.000000822 0.000002320 -0.000004194 0.000012486 0.000003655 -0.000022983 0.000006198 0.000017132 -0.000011206 -0.000004663 0.000005532 0.000004835 0.000006891 0.000012811 -0.000002224 -0.000005274 0.000010401 0.000005705 0.000023558 -0.000013876 -0.000001422 0.000001518 -0.000017104 -0.000000917 0.000008784 0.000010341 0.000000051 -0.000004754 -0.000002803 0.000008759 -0.000008506 0.000003595 0.000004044 225.5868999999999 AuxInfo=1/0/N:9,7,8,6,15,16,13,12,14,11,10,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000245954 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:9,7,8,6,15,16,13,12,14,11,10,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27885.inp" -scrdir="/scratch/" chk=000245954-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 000245954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 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 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 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 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| 0.000203 0.000060 0.087578 0.020322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.671954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.4576597057 200 460 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:9,7,8,6,15,16,13,12,14,11,10,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.350656 0.000000 7.122661 2.374076 0.000000 5.196883 2.242131 2.368711 0.000000 8.860447 1.526485 2.943349 3.696873 0.000000 9.408724 2.522745 3.092672 4.318587 1.552260 0.000000 9.386989 2.498502 3.092597 4.297937 1.542138 2.558254 0.000000 9.483645 2.376821 4.386750 4.571120 1.538300 2.575895 2.540946 0.000000 9.217301 3.031565 3.841196 4.499160 2.616976 1.542782 3.964898 3.128168 0.000000 6.540672 1.398482 1.257226 1.394185 2.542192 3.087979 3.072978 3.721705 3.596273 0.000000 4.110336 3.628818 3.016630 1.417904 5.020992 5.489246 5.470747 5.981219 5.614056 2.527134 0.000000 2.781974 4.617060 4.414231 2.421419 6.107400 6.665770 6.644841 6.846144 6.616414 3.759402 1.422649 0.000000 4.636397 4.398503 2.939927 2.497538 5.568809 5.813914 5.800112 6.764926 6.074773 3.055206 1.421320 2.460973 0.000000 1.827357 5.943023 5.390074 3.707166 7.400005 7.868866 7.849148 8.217871 7.809408 4.952356 2.434373 1.403465 2.809094 0.000000 4.101984 5.786555 4.301084 3.764996 6.979226 7.184195 7.170668 8.159628 7.373017 4.460941 2.442847 2.818023 1.410441 2.412308 0.000000 2.796437 6.470819 5.385780 4.267912 7.813093 8.131765 8.115220 8.831423 8.176655 5.274773 2.851473 2.465868 2.469086 1.407344 1.414503 0.000000 9.165713 2.813072 2.434591 4.163231 2.167274 1.103980 2.718767 3.508094 2.178740 2.855808 5.137279 6.430654 5.203674 7.517379 6.528471 7.598773 0.000000 10.504462 3.456755 4.007064 5.380608 2.149598 1.108680 2.772900 2.810575 2.181579 4.111122 6.560852 7.752222 6.832433 8.956979 8.197911 9.191249 1.777864 0.000000 10.488494 3.455832 4.040729 5.377007 2.175060 2.844296 1.105453 2.786371 4.300357 4.122323 6.559066 7.741821 6.840928 8.948269 8.204974 9.190212 3.116235 2.605087 0.000000 9.154839 2.820675 2.467174 4.163014 2.195393 2.774387 1.101421 3.505163 4.218951 2.868725 5.135252 6.423858 5.205472 7.509888 6.527799 7.593893 2.473761 3.090592 1.792856 0.000000 9.145869 2.694421 3.547047 4.291922 2.188523 3.517627 1.104447 2.778001 4.789505 3.306779 5.447556 6.494238 5.899858 7.704984 7.228985 8.061750 3.722614 3.794331 1.788620 1.795773 0.000000 10.576453 3.369623 5.117052 5.602333 2.176352 2.816313 2.842192 1.104686 3.452958 4.635622 6.998159 7.918460 7.689991 9.278934 9.096525 9.839036 3.804610 2.599607 2.638319 3.842357 3.206965 0.000000 9.320172 2.627195 4.743560 4.626228 2.183158 3.529457 2.733582 1.103595 4.146792 3.959459 6.020687 6.770185 6.900597 8.149079 8.263422 8.843730 4.334031 3.797384 3.058676 3.757436 2.510734 1.792589 0.000000 9.236827 2.580085 4.739971 4.565780 2.193332 2.853783 3.503792 1.102384 2.817870 3.927368 5.965069 6.695896 6.867275 8.080189 8.227782 8.791606 3.851313 3.226331 3.823741 4.357029 3.761346 1.792596 1.787162 0.000000 9.796180 4.019197 4.359471 5.264171 3.556707 2.184662 4.739063 4.149216 1.104850 4.355305 6.226301 7.261397 6.507154 8.354092 7.728099 8.596125 2.479630 2.542130 4.966602 4.837477 5.664718 4.315571 5.199425 3.863424 0.000000 8.180502 2.690116 3.485824 3.697742 2.874719 2.198092 4.277602 3.461805 1.104607 3.054711 4.736523 5.646359 5.292031 6.822067 6.545308 7.246969 2.569835 3.107576 4.848041 4.447924 4.960238 4.066728 4.320050 3.011462 1.783508 0.000000 9.736899 3.459540 4.754930 5.112949 2.942831 2.212176 4.370664 2.874271 1.104907 4.321264 6.320852 7.195788 6.943958 8.452050 8.250549 8.954725 3.111967 2.530937 4.578137 4.855526 5.094316 3.059947 3.908864 2.310218 1.782557 1.786343 0.000000 5.172084 2.258424 3.216827 1.022317 3.783267 4.575216 4.548022 4.316380 4.606469 2.041445 2.097443 2.562396 3.393922 3.960651 4.540125 4.797365 4.656477 5.610427 5.594346 4.649161 4.418333 5.405440 4.250974 4.168025 5.482684 3.781334 5.014063 0.000000 2.896769 4.587259 4.930152 2.647299 6.113644 6.794882 6.771719 6.613375 6.646450 4.039277 2.196032 1.095249 3.459467 2.171402 3.913159 3.450470 6.736203 7.867879 7.850581 6.727248 6.539585 7.712304 6.451752 6.361002 7.384680 5.665089 7.069287 2.340628 0.000000 5.727440 4.163006 2.222628 2.745413 5.095565 5.202428 5.192467 6.439078 5.632872 2.764807 2.176780 3.446602 1.091100 3.900172 2.185622 3.459848 4.455167 6.150505 6.168366 4.462833 5.426674 7.266807 6.668472 6.653304 5.989131 4.999530 6.585100 3.755128 4.359481 0.000000 4.964953 6.518314 4.732061 4.656838 7.577315 7.659877 7.649371 8.860629 7.921266 5.139907 3.432701 3.913294 2.166061 3.406520 1.095272 2.168925 6.883661 8.616057 8.629050 6.885279 7.774910 9.736813 9.015589 8.991850 8.167791 7.167607 8.869840 5.509346 5.008426 2.509489 0.000000 2.932840 7.562415 6.402104 5.360488 8.894496 9.179872 9.163876 9.924186 9.205271 6.353543 3.944336 3.453016 3.462924 2.181075 2.193947 1.092890 8.609272 10.233229 10.232385 8.603818 9.103068 10.929891 9.929676 9.878240 9.576197 8.268752 9.996480 5.868678 4.346375 4.369528 2.518199 0.000000 C12H16ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:9,7,8,6,15,16,13,12,14,11,10,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1196600 0.1719941 0.1632758 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= 8778 NPrTT= 43748 LenC2= 7669 LenP2D= 24703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 191 191 191 191 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.80314510671 -1130.75589978811 0.047245318597 -1131.04717744432 -0.291277656215 -1130.97378818586 0.073389258462 -1131.16561905942 -0.191830873561 -1131.20917613937 -0.043557079943 -1131.20993572225 -0.000759582884 -1131.21020459426 -0.000268872010 -1131.21022129935 -0.000016705091 -1131.21022395452 -0.000002655172 -1131.21042667104 -0.000202716514 -1131.21042681344 -0.000000142405 -1131.21042678338 0.000000030060 -1131.21042691647 -0.000000133084 -1131.21042693615 -0.000000019686 -1131.21042693634 -0.000000000189 -1131.21042693642 -0.000000000078 -1131.21042693643 -0.000000000007 -1131.21042694 18 1.126569001709e+03 -4.980212815875e+03 1.560975727523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084768. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 3.73D+02 1.34D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 9.92D+01 2.67D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 4.21D-01 8.08D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 2.29D-04 1.58D-03. 61 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 4.38D-08 2.40D-05. 9 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 2.61D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 6.55D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.704 -2.798 149.134 5.895 2.568 95.048 364.895 -15.034 304.806 11.721 9.354 136.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1763.600S 2018-01-31T15:25:51.000+01:00 -100.70278 -18.80032 -18.75546 -14.05275 -10.05649 -9.97724 -9.97142 -9.97095 -9.92463 -9.91949 -9.91718 -9.90913 -9.89715 -9.89297 -9.88862 -9.88533 -9.18182 -7.00757 -6.99385 -6.99355 -1.01039 -0.93220 -0.87909 -0.80813 -0.76104 -0.74291 -0.69432 -0.67297 -0.66885 -0.63091 -0.60470 -0.57163 -0.56926 -0.53750 -0.51536 -0.48552 -0.45445 -0.44746 -0.42767 -0.41955 -0.41627 -0.40475 -0.40097 -0.39316 -0.38367 -0.37476 -0.36386 -0.35365 -0.34957 -0.34084 -0.33947 -0.32510 -0.32373 -0.32222 -0.31016 -0.30014 -0.29381 -0.28960 -0.27193 -0.26944 -0.25358 -0.22993 -0.22673 -0.20431 -0.05425 -0.04828 -0.01728 -0.00198 0.04105 0.05837 0.08069 0.09175 0.09318 0.10736 0.11255 0.11979 0.12336 0.12810 0.13480 0.14501 0.14804 0.15325 0.15935 0.16317 0.17181 0.18106 0.18204 0.19050 0.19633 0.19978 0.20065 0.20787 0.21321 0.23637 0.24818 0.25527 0.25827 0.26356 0.27123 0.27332 0.28250 0.29365 0.30069 0.31259 0.32324 0.32716 0.33053 0.33996 0.34737 0.35016 0.35338 0.36560 0.36999 0.37273 0.37787 0.39717 0.39795 0.40455 0.41154 0.41539 0.41817 0.43883 0.44863 0.46534 0.47413 0.48317 0.49033 0.49690 0.51543 0.52999 0.56563 0.57741 0.59682 0.61397 0.61485 0.61929 0.62718 0.64399 0.67494 0.68964 0.70260 0.75374 0.77102 0.80025 0.81029 0.83159 0.85459 0.87888 0.88429 0.89549 0.90654 0.92630 0.94857 0.95846 0.96254 0.99689 1.00409 1.02064 1.04025 1.06293 1.07826 1.09131 1.09771 1.11757 1.12580 1.14646 1.15294 1.17738 1.18275 1.18917 1.21518 1.24988 1.28621 1.32045 1.35551 1.36277 1.42223 1.46883 1.71255 1.78445 5.87501 5.90772 5.90981 8.80668 22.26361 22.38189 22.47857 22.51813 22.55087 22.60070 22.62916 22.63126 22.63671 22.66209 22.66820 22.76196 31.48930 41.54440 41.55424 217.70831 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 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 -0.069575 -0.349858 -0.280244 -0.472623 0.379291 -0.396309 -0.726090 -0.738776 -0.707537 0.287667 0.498013 -0.440053 -0.367381 -0.039624 -0.187499 -0.260637 0.255908 0.199031 0.212510 0.266507 0.221759 0.207561 0.226551 0.238051 0.219575 0.228613 0.215911 0.332529 0.252754 0.304865 0.231953 0.257156 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 -0.069575 -0.349858 -0.280244 -0.140094 0.379291 0.058631 -0.025314 -0.066613 -0.043438 0.287667 0.498013 -0.187299 -0.062516 -0.039624 0.044454 -0.003481 0.00000 -1.16281688e+00 -3.50999068e-01 -6.43711897e-02 2.34704416e+02 -2.79780708e+00 1.49133885e+02 5.89485128e+00 2.56829085e+00 9.50482673e+01 -5.4543 -2.8199 0.0021 0.0025 0.0025 8.2257 24.0702 38.1902 67.5675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9708 38.0150 67.5663 75.6326 78.2954 134.3654 159.4827 183.5589 192.0613 208.3299 219.9564 234.8107 246.4548 260.4673 276.9974 331.5728 335.9004 361.3059 400.5190 409.6857 435.9654 438.5576 503.7891 560.5581 580.8578 645.3746 662.0504 684.2386 701.0336 705.2513 746.6690 776.5656 787.2906 815.6846 861.6037 870.1425 907.0996 917.2394 929.3145 978.1329 987.5732 990.3265 999.3341 1011.4703 1059.3582 1071.5571 1072.9708 1096.4598 1139.4616 1178.3367 1182.0843 1214.9092 1244.9770 1251.3468 1300.4320 1308.5732 1350.7768 1372.5577 1376.6854 1393.5102 1395.7488 1411.6497 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