Gaussian 09 GINC-KIMIK2035 CBGUSER 000282641 EM64L-G09RevD.01 26-Mar-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 309.0859999999998 0 1 AuxInfo=1/0/N:13,19,14,16,21,17,18,11,15,9,20,10,8,7,12,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.1/rA:32ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4;s7s10;s5s8;s9;s10s13;s5s9;s8;s4;s12;s16;s1s18s19;s2s17;s11;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23132.inp" -scrdir="/scratch/" chk=000282641.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 000282641 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 17 18 18 19 19 21 21 20 21 6 6 10 17 12 15 8 9 11 12 16 13 15 11 14 22 18 14 23 24 25 19 26 21 27 28 20 29 20 30 31 32 1.7235 1.7872 1.1939 1.3517 1.4474 1.4966 1.4105 1.312 1.4554 1.4158 1.4159 1.421 1.4192 1.416 1.4559 1.3916 1.4231 1.093 1.4209 1.3794 1.0923 1.0908 1.0999 1.3812 1.0929 1.527 1.1197 1.1146 1.3793 1.0932 1.4136 1.0907 1.1075 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 12 3 8 8 9 7 7 12 7 7 13 4 4 11 7 7 10 5 5 8 9 9 14 10 10 13 5 5 9 8 8 19 4 4 4 21 21 27 12 12 20 16 16 20 1 1 18 2 2 2 17 17 31 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 17 17 15 4 9 11 11 12 16 16 13 15 15 11 14 14 10 22 22 8 18 18 14 23 23 13 24 24 9 25 25 19 26 26 21 27 28 27 28 28 20 29 29 20 30 30 18 19 19 17 31 32 31 32 32 118.0476 122.7796 119.1712 118.797 118.2553 118.3444 122.455 119.1998 118.2697 122.9735 118.7567 119.8298 118.5335 121.6366 120.1674 119.2782 120.5544 120.1215 119.0279 120.849 122.2943 117.2468 120.4589 120.7411 119.1867 120.0719 119.5508 120.2639 120.1818 123.7604 117.538 118.7016 120.8973 119.1337 119.9688 110.2616 108.8204 110.0777 110.3505 111.2544 105.9666 118.4138 119.336 122.2502 119.1062 121.1209 119.7729 119.4257 118.2075 122.3668 107.8431 107.9818 108.0643 112.5041 112.1085 108.1722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 10 17 6 6 17 17 6 6 6 10 10 10 15 15 12 12 9 9 11 11 8 8 11 11 8 8 9 9 7 7 16 16 7 7 12 12 7 7 15 15 7 7 13 13 4 4 14 14 4 4 11 11 5 5 8 8 9 9 23 23 8 8 26 26 4 4 4 27 27 27 28 28 28 12 12 29 29 16 16 30 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 10 10 10 10 17 17 17 17 17 17 12 12 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 3 3 11 14 11 14 21 27 28 21 27 28 8 18 9 25 12 16 12 16 13 15 13 15 10 22 10 22 5 18 5 18 19 26 19 26 14 23 14 23 5 25 5 25 7 22 7 22 13 24 13 24 20 29 20 29 10 24 10 24 20 30 20 30 2 31 32 2 31 32 2 31 32 1 19 1 19 1 18 1 18 -179.2461 0.2861 23.4784 -156.6046 -156.0712 23.8458 -105.5129 15.6489 131.3701 74.0143 -164.824 -49.1027 0.0609 -179.8907 -0.1433 179.8829 -0.276 179.6189 179.4135 -0.6916 -179.7198 0.2035 0.5803 -179.4964 179.7275 0.1877 -0.5856 179.8746 0.1496 -179.9003 -179.7499 0.2002 179.9397 -0.1775 -0.1658 179.717 -0.2418 179.5879 179.8373 -0.333 0.0087 179.9823 179.9306 -0.0959 -179.8327 -0.3014 0.2513 179.7827 -179.8224 0.8594 0.0943 -179.2239 179.8563 -0.0998 -0.0963 179.9477 -0.0981 179.2207 -179.9262 -0.6074 0.0281 179.9653 -179.8537 0.0835 -176.3594 -57.3858 64.8003 63.3957 -177.6308 -55.4446 -53.9318 65.0418 -172.7721 179.9812 -0.0466 -0.0641 179.9081 -179.9459 0.0816 0.116 -179.8565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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= 12246 NPrTT= 61897 LenC2= 10120 LenP2D= 32346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00383 0.00726 0.01086 0.01546 0.01578 0.01694 0.01725 0.01771 0.01777 0.01836 0.01939 0.01988 0.02002 0.02010 0.02017 0.02088 0.02107 0.02125 0.02153 0.02158 0.02169 0.02232 0.02316 0.03372 0.04265 0.04671 0.05524 0.05915 0.09250 0.12603 0.13438 0.15017 0.15810 0.15969 0.16001 0.16001 0.16013 0.16041 0.16090 0.17965 0.21013 0.22342 0.22477 0.22626 0.22694 0.23312 0.23790 0.24051 0.24824 0.24990 0.25005 0.25023 0.25455 0.26611 0.29502 0.30593 0.31624 0.31656 0.32402 0.32845 0.32953 0.33696 0.33784 0.34446 0.34481 0.34546 0.34613 0.34749 0.35247 0.36510 0.37808 0.38534 0.38806 0.39649 0.40181 0.40510 0.41987 0.42319 0.43158 0.43256 0.43593 0.46206 0.47310 0.48251 0.49067 0.51899 0.53351 0.61858 0.74835 RFO step: Lambda=-8.34774586D-09. 1 2 0.00074755 0.00000032 0.00000016 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.44052 3.55964 2.41683 2.66974 2.70793 2.80145 2.65950 2.51476 2.76488 2.72194 2.68356 2.72717 2.69519 2.69017 2.73541 2.66548 2.70409 2.06093 2.69445 2.63974 2.07120 2.06633 2.07576 2.64857 2.06797 2.90744 2.08651 2.08029 2.63512 2.06453 2.68238 2.06638 2.07814 2.07625 2.03084 2.09382 2.15849 2.05136 1.98831 2.04987 2.15615 2.07714 2.05962 2.16023 2.06334 2.08608 2.07678 2.12033 2.09628 2.08794 2.09896 2.10486 2.11031 2.06801 2.15333 2.03080 2.09906 2.11280 2.07858 2.09180 2.08648 2.11153 2.08516 2.17541 2.03409 2.07368 2.11911 2.10081 2.06326 1.94386 1.86836 1.90625 1.90312 1.94078 1.89957 2.08018 2.06312 2.13989 2.07704 2.10880 2.09734 2.08707 2.06846 2.12765 1.89235 1.84853 1.85448 1.97201 1.95232 1.93666 -3.13202 0.01764 -0.21792 2.91892 2.91527 -0.23107 -1.53094 0.54791 2.60186 1.61934 -2.58500 -0.53105 0.00063 3.14132 0.00067 -3.14085 0.00258 -3.13790 -3.13146 0.01124 -3.14156 -0.00144 -0.00716 3.13295 -3.14012 0.00516 0.00914 -3.12877 -0.00227 3.14025 3.13827 -0.00239 -3.14045 0.00346 0.00225 -3.13702 -0.00208 -3.13721 3.14103 0.00590 -0.00023 3.14129 3.13986 -0.00181 3.13484 -0.01036 -0.00197 3.13602 3.13902 -0.00792 -0.00733 3.12891 -3.13997 0.00111 0.00075 -3.14135 0.00931 -3.12701 -3.13879 0.00808 -0.00046 -3.14106 3.13886 -0.00174 -3.07982 -1.03639 1.16412 1.14537 -3.09439 -0.89388 -0.94928 1.09415 -2.98853 3.14149 0.00113 0.00043 -3.13994 3.14152 -0.00129 -0.00106 3.13932 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 -0.00002 0.00003 0.00004 0.00003 0.00003 -0.00003 -0.00003 0.00016 0.00017 -0.00007 -0.00005 -0.00014 -0.00017 0.00008 0.00005 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00004 -0.00001 -0.00005 0.00003 -0.00006 -0.00010 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00009 0.00002 -0.00008 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00006 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00004 -0.00026 -0.00026 -0.00113 -0.00093 -0.00114 -0.00093 0.00071 0.00071 0.00072 0.00072 0.00072 0.00073 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 0.00006 0.00007 0.00004 -0.00004 0.00000 -0.00007 0.00002 0.00001 0.00006 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00003 0.00000 0.00004 0.00007 0.00003 0.00002 -0.00005 -0.00005 0.00011 0.00013 -0.00009 -0.00007 -0.00014 -0.00020 0.00006 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00001 -0.00005 0.00003 -0.00005 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 3.44053 3.55973 2.41686 2.66966 2.70796 2.80148 2.65950 2.51476 2.76488 2.72194 2.68356 2.72717 2.69519 2.69016 2.73541 2.66548 2.70408 2.06092 2.69445 2.63974 2.07120 2.06633 2.07576 2.64856 2.06797 2.90743 2.08652 2.08028 2.63511 2.06454 2.68238 2.06638 2.07813 2.07624 2.03091 2.09376 2.15849 2.05137 1.98830 2.04987 2.15615 2.07714 2.05961 2.16024 2.06333 2.08608 2.07678 2.12033 2.09631 2.08791 2.09895 2.10486 2.11031 2.06801 2.15332 2.03080 2.09906 2.11280 2.07857 2.09179 2.08648 2.11155 2.08514 2.17541 2.03409 2.07368 2.11911 2.10082 2.06325 1.94388 1.86838 1.90618 1.90310 1.94080 1.89960 2.08018 2.06312 2.13989 2.07704 2.10881 2.09734 2.08708 2.06846 2.12765 1.89232 1.84850 1.85445 1.97204 1.95233 1.93669 -3.13228 0.01739 -0.21905 2.91799 2.91414 -0.23201 -1.53023 0.54862 2.60258 1.62006 -2.58428 -0.53032 0.00062 3.14134 0.00066 -3.14085 0.00261 -3.13787 -3.13140 0.01131 -3.14152 -0.00148 -0.00716 3.13288 -3.14010 0.00516 0.00920 -3.12873 -0.00228 3.14022 3.13826 -0.00243 -3.14044 0.00348 0.00227 -3.13699 -0.00211 -3.13721 3.14107 0.00597 -0.00020 3.14131 3.13981 -0.00186 3.13495 -0.01023 -0.00206 3.13595 3.13888 -0.00812 -0.00727 3.12891 -3.13997 0.00111 0.00077 -3.14133 0.00932 -3.12695 -3.13882 0.00810 -0.00046 -3.14106 3.13886 -0.00175 -3.07981 -1.03641 1.16418 1.14536 -3.09444 -0.89385 -0.94932 1.09407 -2.98853 3.14149 0.00113 0.00043 -3.13993 3.14151 -0.00130 -0.00106 3.13931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.004332 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409171e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 17 18 18 19 19 21 21 20 21 6 6 10 17 12 15 8 9 11 12 16 13 15 11 14 22 18 14 23 24 25 19 26 21 27 28 20 29 20 30 31 32 1.8206 1.8837 1.2789 1.4128 1.433 1.4825 1.4073 1.3308 1.4631 1.4404 1.4201 1.4432 1.4262 1.4236 1.4475 1.4105 1.4309 1.0906 1.4258 1.3969 1.096 1.0935 1.0984 1.4016 1.0943 1.5386 1.1041 1.1008 1.3944 1.0925 1.4195 1.0935 1.0997 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 12 3 8 8 9 7 7 12 7 7 13 4 4 11 7 7 10 5 5 8 9 9 14 10 10 13 5 5 9 8 8 19 4 4 4 21 21 27 12 12 20 16 16 20 1 1 18 2 2 2 17 17 31 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 17 17 15 4 9 11 11 12 16 16 13 15 15 11 14 14 10 22 22 8 18 18 14 23 23 13 24 24 9 25 25 19 26 26 21 27 28 27 28 28 20 29 29 20 30 30 18 19 19 17 31 32 31 32 32 116.3585 119.9671 123.6726 117.5345 113.922 117.4491 123.5384 119.0112 118.0073 123.7723 118.2204 119.5236 118.9906 121.4858 120.1079 119.6302 120.2613 120.5993 120.9119 118.4885 123.3764 116.3562 120.2673 121.0543 119.0936 119.851 119.5467 120.9816 119.471 124.642 116.5447 118.8133 121.416 120.3678 118.2161 111.3752 107.0494 109.2199 109.0408 111.1985 108.8373 119.1853 118.2082 122.6065 119.0055 120.8255 120.169 119.5805 118.5142 121.9052 108.4237 105.9128 106.2538 112.9879 111.8597 110.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 17 6 6 17 17 6 6 6 10 10 10 15 15 12 12 9 9 11 11 8 8 11 11 8 8 9 9 7 7 16 16 7 7 12 12 7 7 15 15 7 7 13 13 4 4 14 14 4 4 11 11 5 5 8 8 9 9 23 23 8 8 26 26 4 4 4 27 27 27 28 28 28 12 12 29 29 16 16 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 6 6 10 10 10 10 17 17 17 17 17 17 12 12 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 3 3 11 14 11 14 21 27 28 21 27 28 8 18 9 25 12 16 12 16 13 15 13 15 10 22 10 22 5 18 5 18 19 26 19 26 14 23 14 23 5 25 5 25 7 22 7 22 13 24 13 24 20 29 20 29 10 24 10 24 20 30 20 30 2 31 32 2 31 32 2 31 32 1 19 1 19 1 18 1 -179.4515 1.0108 -12.4858 167.2419 167.0329 -13.2394 -87.7164 31.3927 149.0753 92.7814 -148.1095 -30.4268 0.036 179.9846 0.0383 -179.9575 0.1476 -179.7886 -179.4196 0.6442 -179.9978 -0.0826 -0.4103 179.5049 -179.9156 0.2956 0.5235 -179.2653 -0.1303 179.9231 179.8095 -0.1371 -179.9348 0.198 0.1291 -179.7381 -0.1191 -179.749 179.9678 0.3379 -0.013 179.9826 179.9005 -0.1038 179.6129 -0.5933 -0.1131 179.6807 179.8527 -0.454 -0.4201 179.2733 -179.9072 0.0638 0.043 -179.9859 0.5337 -179.1644 -179.8392 0.4627 -0.0264 -179.9696 179.8436 -0.0997 -176.4605 -59.3807 66.6991 65.6248 -177.2954 -51.2157 -54.3895 62.6903 -171.2299 179.9942 0.0646 0.0245 -179.9052 179.9958 -0.0739 -0.0606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.0859999999998 AuxInfo=1/0/N:13,19,14,16,21,17,18,11,15,9,20,10,8,7,12,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.1/rA:32ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4;s7s10;s5s8;s9;s10s13;s5s9;s8;s4;s12;s16;s1s18s19;s2s17;s11;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.472226 0.000000 10.098258 4.932744 0.000000 9.249518 4.044270 2.186389 0.000000 5.099753 9.118101 8.268361 6.515414 0.000000 9.091708 4.981846 1.193865 1.351698 7.077625 0.000000 5.975704 6.880111 5.412445 3.759869 2.865337 4.225918 0.000000 4.520918 8.183609 6.331006 4.977719 2.480039 5.177027 1.455427 0.000000 6.735011 6.816020 6.205017 4.252427 2.442100 5.039438 1.415781 2.465623 0.000000 8.226105 4.755579 3.488632 1.447350 5.093748 2.400357 2.432884 3.781048 2.805150 0.000000 6.867275 5.930317 4.004290 2.460856 4.280353 2.824663 1.415872 2.516874 2.442337 1.391630 0.000000 3.998816 9.178766 7.702610 6.212993 1.410514 6.531841 2.469140 1.421021 2.800638 4.900793 3.784987 0.000000 8.139997 5.797051 5.864769 3.737226 3.720788 4.796662 2.450247 3.768126 1.415951 2.421661 2.810892 4.216222 0.000000 8.797048 4.675469 4.636670 2.476849 4.870729 3.661226 2.825624 4.280240 2.429913 1.423129 2.444483 5.080275 1.379414 0.000000 6.290398 8.074268 7.635399 5.708077 1.312015 6.458933 2.468415 2.802201 1.455853 4.260742 3.765083 2.343895 2.507384 3.768618 0.000000 3.979922 8.694575 6.183010 5.286474 3.755161 5.136174 2.526028 1.419218 3.787780 4.378434 2.987685 2.444167 4.974004 5.217294 4.218389 0.000000 10.611121 2.682974 2.734979 1.496611 7.525449 2.501487 4.944634 6.258605 5.141884 2.538954 3.781776 7.402758 4.284764 2.921348 6.564437 6.676994 0.000000 2.684947 10.476313 8.745112 7.441195 2.417397 7.609410 3.781003 2.466882 4.220959 6.200563 4.981245 1.420940 5.636056 6.481776 3.615982 2.824168 8.691682 0.000000 2.696710 10.017363 7.405440 6.648602 4.222497 6.414156 3.784083 2.436167 4.900676 5.758377 4.368263 2.812745 6.189816 6.552913 5.014591 1.381168 8.043864 2.447121 0.000000 1.723548 10.819307 8.588483 7.593942 3.674454 7.530005 4.252190 2.797625 5.050159 6.523012 5.179616 2.405551 6.444195 7.073781 4.747715 2.409451 8.937870 1.379289 1.413632 0.000000 10.763951 1.787184 3.635127 2.480846 7.712416 3.437594 5.277456 6.523140 5.440288 3.179623 4.235413 7.609129 4.641996 3.460395 6.780541 6.944006 1.527043 8.865922 8.264736 9.121079 0.000000 6.627017 6.334118 3.633592 2.697664 4.927846 2.535742 2.168252 2.740858 3.428792 2.165948 1.093035 4.147927 3.903912 3.441104 4.634571 2.647804 4.127965 5.129748 3.977673 5.031576 4.567162 0.000000 8.821665 6.112788 6.771782 4.620596 4.037242 5.758075 3.434784 4.633651 2.169420 3.417044 3.903129 4.828186 1.092266 2.146110 2.727278 5.924495 4.926427 6.215858 7.069484 7.169971 5.223932 4.996132 0.000000 9.886954 4.043288 4.763811 2.699816 5.832133 3.987668 3.916324 5.370902 3.419916 2.186276 3.430115 6.140474 2.146042 1.090784 4.651168 6.286677 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0.76133 0.41297 0.93879 0.85917 0.79159 -0.04052 0.08740 0.21525 1.17435 0.81393 0.75071 0.58700 0.92208 0.95262 0.75369 0.07698 0.17283 0.23029 1.17430 0.81402 0.74830 0.54523 0.95348 0.90523 0.78829 0.14932 0.06710 0.24686 1.17439 0.81397 0.76603 0.54144 0.88598 0.96016 0.74573 0.25642 0.20246 0.21538 1.17433 0.81397 0.75138 0.54802 0.94143 0.92707 0.76564 0.09940 0.08607 0.23032 1.17430 0.81426 0.72966 0.64978 0.80925 0.95004 0.87985 0.14126 0.18980 0.05882 1.17434 0.81395 0.75178 0.53910 0.93458 0.92617 0.77121 0.16897 0.01864 0.20444 1.17435 0.81401 0.75082 0.53529 0.91324 0.94374 0.77338 -0.01866 0.14422 0.22085 1.17437 0.81394 0.75370 0.63067 0.81415 0.95578 0.82952 -0.05651 -0.00983 0.24856 1.17434 0.81418 0.73200 0.75964 0.79533 0.94293 0.90003 0.10237 0.27169 0.11660 0.51233 0.22122 0.51535 0.23858 0.51670 0.24364 0.51587 0.22454 0.51826 0.25027 0.49688 0.21909 0.50763 0.24980 0.50715 0.20443 0.51296 0.22711 0.50773 0.20795 0.50614 0.20689 -1.6086 -1.6249 0.2353 2.2985 -155.8524 -135.5964 -138.4339 12.6254 1.4564 6.9559 -12.5582 7.6978 4.8604 12.6254 1.4564 6.9559 50.6980 -47.0350 -41.2296 30.9580 -20.6911 -42.8330 6.9315 -3.6848 -5.7110 -23.6039 -12288.5423 -1903.9849 -571.8763 -289.3294 232.1592 -57.1824 74.6148 50.9382 3.1822 -2384.5737 -2062.1282 -440.1363 84.9181 -18.0615 -102.0013 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 0 309.0859999999998 AuxInfo=1/0/N:13,19,14,16,21,17,18,11,15,9,20,10,8,7,12,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.1/rA:32ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4;s7s10;s5s8;s9;s10s13;s5s9;s8;s4;s12;s16;s1s18s19;s2s17;s11;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.417293 0.000000 10.302266 4.700939 0.000000 9.428255 4.144358 2.257630 0.000000 5.188331 9.769130 8.373767 6.555799 0.000000 9.181349 4.984510 1.278934 1.412765 7.097833 0.000000 6.115939 7.430760 5.472157 3.767793 2.906778 4.196184 0.000000 4.653855 8.835509 6.397874 5.004149 2.509579 5.140162 1.463113 0.000000 6.861880 7.314257 6.296421 4.269969 2.460933 5.063071 1.440389 2.481596 0.000000 8.408779 5.035068 3.551039 1.432975 5.148445 2.418054 2.458736 3.821517 2.837022 0.000000 7.034661 6.399002 4.054892 2.463892 4.325310 2.781319 1.420080 2.540316 2.464827 1.410509 0.000000 4.114565 9.864846 7.791132 6.247543 1.407345 6.521552 2.491272 1.443154 2.804760 4.947149 3.820797 0.000000 8.276746 6.134767 5.963124 3.748955 3.744110 4.853470 2.474305 3.790614 1.423575 2.443422 2.830627 4.227764 0.000000 8.962797 4.870618 4.723739 2.475590 4.914826 3.725714 2.854523 4.316115 2.455502 1.430940 2.464022 5.113692 1.396891 0.000000 6.398166 8.615841 7.719205 5.717376 1.330753 6.471131 2.488186 2.816572 1.447516 4.284403 3.781901 2.341596 2.504869 3.784339 0.000000 4.098051 9.404175 6.267557 5.350647 3.778473 5.104893 2.548502 1.426236 3.820489 4.449821 3.040565 2.462400 5.018426 5.280291 4.238175 0.000000 10.850195 2.783386 2.674429 1.482464 7.644141 2.507169 5.021459 6.349973 5.234647 2.570365 3.836836 7.507897 4.368403 2.976133 6.653314 6.792927 0.000000 2.786708 11.225254 8.837798 7.486285 2.407355 7.596091 3.805637 2.487979 4.229813 6.255016 5.024306 1.425844 5.652133 6.521456 3.618273 2.836360 8.805337 0.000000 2.792310 10.800944 7.511466 6.735969 4.245671 6.402979 3.826350 2.466258 4.945152 5.849595 4.441276 2.840219 6.246721 6.632601 5.043842 1.401562 8.183505 2.459992 0.000000 1.820644 11.621108 8.696961 7.670528 3.687690 7.525022 4.295295 2.833374 5.085795 6.605965 5.247447 2.432405 6.489456 7.143054 4.771961 2.430757 9.075709 1.394443 1.419456 0.000000 11.668608 1.883678 3.288139 2.495487 8.296842 3.311699 5.802518 7.153306 5.876723 3.419563 4.704424 8.252295 4.886791 3.551586 7.245289 7.648125 1.538550 9.570313 9.033500 9.890742 0.000000 6.849098 6.788581 3.621246 2.664420 5.004723 2.399129 2.190263 2.803116 3.463501 2.155554 1.090596 4.227570 3.920794 3.442079 4.673754 2.751487 4.128956 5.223776 4.104456 5.153122 5.043783 0.000000 8.948586 6.382840 6.878490 4.635107 4.056389 5.832554 3.463831 4.658509 2.178346 3.439825 3.926643 4.836702 1.096032 2.162575 2.726605 5.968432 5.012855 6.226982 7.123282 7.210360 5.377971 5.016822 0.000000 10.053914 4.000790 4.876568 2.719800 5.868912 4.101827 3.947901 5.409196 3.440913 2.203204 3.458635 6.171036 2.156362 1.093457 4.659369 6.356685 2.638169 7.587003 7.717862 8.234672 2.980397 4.347721 2.480411 0.000000 7.257957 8.786023 8.442299 6.329514 2.069782 7.231405 3.477738 3.914991 2.198757 4.918185 4.659501 3.329788 2.732038 4.124334 1.098447 5.335866 7.086712 4.476412 6.104433 5.724912 7.578733 5.625510 2.493256 4.811582 0.000000 4.939845 8.873296 5.366887 4.755468 4.690252 4.282570 2.806024 2.193119 4.225945 4.110660 2.746636 3.463430 5.214450 5.182148 4.936000 1.094323 6.219126 3.930357 2.147612 3.415088 7.099912 2.093121 6.251052 6.202915 6.025270 0.000000 11.342558 2.993996 2.292515 2.092042 8.474631 2.591537 5.756468 6.990863 6.123960 3.381986 4.473858 8.225743 5.354704 3.983271 7.552176 7.263106 1.104135 9.462906 8.619127 9.612598 2.166717 4.542599 6.032543 3.694406 8.040418 6.571884 0.000000 10.980919 2.919227 3.667622 2.117549 7.424319 3.356547 5.025801 6.412356 5.001271 2.707605 4.035497 7.444760 3.984728 2.678951 6.349305 7.020910 1.100841 8.787959 8.410881 9.186198 2.191774 4.521795 4.480661 2.150138 6.664459 6.572799 1.793286 0.000000 2.957198 12.012486 9.857050 8.405242 2.584310 8.602319 4.658235 3.465183 4.819855 7.114900 5.961167 2.167767 6.208477 7.221929 3.911090 3.928576 9.674359 1.092505 3.462408 2.186297 10.404789 6.250039 6.628091 8.252014 4.562660 5.022705 10.377980 9.587630 0.000000 2.912595 11.346808 7.703325 7.234479 5.338545 6.703175 4.719905 3.459443 5.935096 6.515013 5.112162 3.933594 7.182581 7.438544 6.120555 2.175026 8.695935 3.443184 1.093480 2.184175 9.559804 4.570790 8.105069 8.505262 7.188597 2.479412 9.024141 9.011252 4.360979 0.000000 11.377784 2.427651 4.026463 2.792631 7.730463 3.762373 5.457794 6.833705 5.345383 3.277656 4.555223 7.811570 4.289015 3.095477 6.632933 7.475127 2.213147 9.156243 8.849884 9.589721 1.099703 5.068567 4.673259 2.479130 6.881536 7.055887 3.105781 2.592921 9.925306 9.462673 0.000000 11.833202 2.431855 2.878980 2.832281 8.834255 3.178036 6.228015 7.476809 6.488964 3.926837 5.035942 8.656091 5.649668 4.332045 7.874295 7.803872 2.198427 9.906812 9.151274 10.102822 1.098702 5.177626 6.231030 3.928151 8.295476 7.153932 2.474268 3.108726 10.790765 9.578034 1.811353 0.000000 0.6777504 0.0939538 0.0830673 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 12246 NPrTT= 61897 LenC2= 10003 LenP2D= 31872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.03D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1736.20058890764 -1736.10651172128 0.094077186365 -1736.30846240202 -0.201950680748 -1736.30876494902 -0.000302546999 -1736.45475838882 -0.145993439796 -1736.49060748810 -0.035849099285 -1736.49235194253 -0.001744454422 -1736.49293347437 -0.000581531847 -1736.49298113056 -0.000047656191 -1736.49298536432 -0.000004233758 -1736.49307824067 -0.000092876347 -1736.49307822059 0.000000020076 -1736.49307825460 -0.000000034007 -1736.49307856911 -0.000000314511 -1736.49307863304 -0.000000063930 -1736.49307863901 -0.000000005966 -1736.49307863909 -0.000000000084 -1736.49307863903 0.000000000058 -1736.49307863908 -0.000000000044 -1736.49307864 19 1.731070506712e+03 -7.545827352880e+03 2.348604474381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32861625e-01 -6.39296242e-01 9.25768650e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.042741700 0.015214871 0.006577581 -0.032196718 -0.015623211 0.009362918 -0.099005296 0.069924161 -0.003739534 -0.013775730 -0.049089653 0.010823104 0.020128997 0.002558536 0.002707375 0.111979831 -0.031894764 -0.006762511 0.001535018 0.010678604 0.000844921 -0.007291737 0.003461689 -0.000748420 0.007060762 -0.015748902 -0.000732683 -0.012555018 0.010453815 -0.001471290 0.008116543 0.008205212 0.000245357 0.003658180 -0.013430586 -0.000274914 0.005869057 -0.009669815 0.000749676 -0.011367178 0.003803873 -0.001459916 -0.017282530 -0.000902710 -0.002191340 -0.012849186 -0.000489379 -0.001590210 -0.004173556 0.005316054 -0.013208904 -0.004807187 -0.012531266 -0.001471694 0.004263032 0.007011192 0.000985872 -0.022103104 -0.001855583 -0.002981687 0.027806523 0.012880528 0.003263294 -0.005493455 -0.001308041 -0.000575726 -0.000122577 -0.002494370 -0.000223441 0.000233688 -0.001985152 -0.000173393 0.000529456 0.000540885 0.000090266 0.001976450 0.002639289 0.000319471 0.009355730 -0.002579262 0.003942911 0.001244623 0.006605580 0.005103057 -0.001325064 -0.000555062 -0.000211229 0.000573965 0.002059233 0.000189071 -0.002510611 0.001562408 -0.003177877 -0.000214609 -0.002758175 -0.004210106 0.111979831 0.020141414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1736.51729507738 -1736.51731048263 -0.000015405246 -1736.51731039445 0.000000088180 -1736.51731086830 -0.000000473854 -1736.51731108790 -0.000000219596 -1736.51731111986 -0.000000031962 -1736.51731112198 -0.000000002116 -1736.51731112246 -0.000000000483 -1736.51731112247 -0.000000000012 -1736.51731112244 0.000000000031 -1736.51731112 10 1.730084054772e+03 -7.483506100900e+03 2.318074890649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711736 -100.707892 -18.812280 -14.138670 -14.105536 -14.017205 -9.993942 -9.981798 -9.981796 -9.977594 -9.963660 -9.958630 -9.955944 -9.946952 -9.946360 -9.946057 -9.945146 -9.938117 -9.936970 -9.935772 -9.929567 -9.190733 -9.186480 -7.016535 -7.012424 -7.002819 -7.002321 -6.998588 -6.998265 -1.074287 -0.919422 -0.886145 -0.819300 -0.814701 -0.796013 -0.774683 -0.738591 -0.731573 -0.717227 -0.701938 -0.678089 -0.648530 -0.613693 -0.599698 -0.596625 -0.558577 -0.556159 -0.518796 -0.512163 -0.488769 -0.479855 -0.470455 -0.460506 -0.451212 -0.444195 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57.397808 57.385956 57.381044 80.076527 80.070509 80.067108 105.845435 561.718395 561.927251 1.730084054772D+03 PT6681.800S 2018-03-26T16:13:31.000+02:00 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.003248 0.008396 -0.207303 -0.199325 -0.009023 0.042260 0.334752 0.287232 0.363135 0.505048 -0.562692 -0.014143 -0.434470 -0.392118 -0.561971 -0.337620 -0.397012 -0.303171 -0.251233 -0.154359 -0.609112 0.266445 0.246065 0.239665 0.259589 0.231475 0.284028 0.242572 0.288425 0.259933 0.284317 0.286968 0.00000 -14.01720 -9.99394 -9.98180 -9.98180 -9.97759 -9.96366 -9.95863 -9.95594 -9.94695 -9.94636 -9.94606 -9.94515 -9.93812 -9.93697 -9.93577 -9.92957 -9.19073 -9.18648 -7.01653 -7.01242 -7.00282 -7.00232 -6.99859 -6.99826 -1.07429 -0.91942 -0.88615 -0.81930 -0.81470 -0.79601 -0.77468 -0.73859 -0.73157 -0.71723 -0.70194 -0.67809 -0.64853 -0.61369 -0.59970 -0.59662 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71174 -100.70789 -18.81228 -14.13867 -14.10554 -14.01720 -9.99394 -9.98180 -9.98180 -9.97759 -9.96366 -9.95863 -9.95594 -9.94695 -9.94636 -9.94606 -9.94515 -9.93812 -9.93697 -9.93577 -9.92957 -9.19073 -9.18648 -7.01653 -7.01242 -7.00282 -7.00232 -6.99859 -6.99826 -1.07429 -0.91942 -0.88615 -0.81930 -0.81470 -0.79601 -0.77468 -0.73859 -0.73157 -0.71723 -0.70194 -0.67809 -0.64853 -0.61369 -0.59970 -0.59662 -0.55858 -0.55616 -0.51880 -0.51216 -0.48877 -0.47986 -0.47046 -0.46051 -0.45121 -0.44420 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-0.10342 -0.21639 0.06800 0.17028 0.10277 0.10693 0.04738 0.19376 0.00934 0.28828 -0.16214 0.16612 -0.17513 -0.09794 0.38224 -0.18160 0.15228 0.06019 0.17569 0.12296 0.12797 0.67614 -0.21393 0.09166 0.14754 -0.24885 -0.11153 0.11447 0.09096 0.06572 -0.96398 1.01254 -0.43430 -0.32616 -0.14562 -0.45485 -0.12605 -0.41848 0.04603 0.26929 -0.14065 0.56311 -0.38338 -0.39225 1.70420 0.51085 -0.30904 -0.65536 0.92685 0.17536 -1.40011 0.25761 0.49817 -0.02310 0.82959 -0.14071 0.18373 0.26779 -0.13558 0.10221 0.24804 0.00348 0.04509 0.19319 -0.01452 -0.00041 0.17372 -0.13067 -0.00456 0.00095 -0.08419 -0.05053 0.01014 0.00755 -0.00650 -0.15696 0.00771 -0.00033 -0.00405 0.10481 0.01005 0.01443 -0.00155 0.00821 0.02225 0.00887 0.01789 -0.02179 0.00433 0.00844 -0.00052 -0.01179 -0.00841 0.00193 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22402 0.97467 1.01025 1.08941 0.92765 1.78383 1.80129 1.80235 0.22874 0.22732 0.22787 0.68299 0.90590 0.91248 0.59856 0.92524 0.97698 0.74384 1.22403 0.97407 1.01219 1.08460 0.92627 1.78580 1.80034 1.80111 0.22902 0.22785 0.22777 0.70368 0.88905 0.89873 0.64193 0.92025 0.94541 1.13272 0.85889 0.98990 0.93029 1.08815 1.19532 1.01408 0.27927 0.37743 0.37887 1.15940 0.83070 0.84081 0.75659 0.97066 0.93250 1.10967 0.13480 0.05801 0.39746 1.15980 0.83022 0.88961 0.77281 1.08608 1.00085 0.82330 0.11930 0.05477 0.28118 1.16051 0.82956 0.96243 0.86813 1.06729 0.82005 0.79214 0.11798 0.08659 0.23358 1.17434 0.81371 0.75168 0.47111 0.92238 0.92060 0.76148 -0.15111 -0.22755 0.21652 1.17431 0.81377 0.74942 0.46026 0.90903 0.92046 0.78736 -0.16365 -0.16419 0.22084 1.17431 0.81381 0.75142 0.46331 0.92414 0.91635 0.78291 -0.06920 -0.34818 0.21663 1.17438 0.81399 0.76414 0.32922 0.86460 0.89823 0.81106 -0.13511 -0.18207 0.20589 1.17427 0.81391 0.74223 0.60867 0.89918 0.96348 0.78013 0.13984 0.19542 0.22455 1.17438 0.81381 0.76116 0.42494 0.93325 0.85885 0.78624 -0.03498 0.08936 0.22436 1.17438 0.81393 0.75058 0.60192 0.91834 0.94919 0.74509 0.07676 0.16884 0.23458 1.17432 0.81404 0.74798 0.55912 0.94916 0.89802 0.78566 0.14417 0.05776 0.25846 1.17440 0.81398 0.76586 0.54615 0.88363 0.96114 0.74089 0.25601 0.20224 0.21832 1.17436 0.81399 0.75095 0.56231 0.93380 0.92496 0.76051 0.10680 0.08440 0.23788 1.17428 0.81425 0.73468 0.63750 0.77694 0.96957 0.90412 0.06999 0.19476 0.11115 1.17437 0.81396 0.75352 0.54881 0.93351 0.92504 0.76240 0.16054 0.01045 0.21087 1.17438 0.81404 0.75219 0.54388 0.90573 0.94423 0.76484 -0.02421 0.14329 0.22817 1.17450 0.81395 0.74921 0.67375 0.77172 0.94222 0.81972 -0.05302 -0.03204 0.25290 1.17445 0.81413 0.73442 0.77184 0.73564 0.94787 0.90571 0.09802 0.26626 0.13613 0.51192 0.21077 0.51348 0.24227 0.51550 0.23612 0.51609 0.22193 0.51636 0.24871 0.50215 0.20983 0.51007 0.23718 0.50686 0.20315 0.51100 0.22886 0.51103 0.21016 0.50771 0.19471 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 Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.043367 -0.035950 -0.244919 -0.190599 -0.017930 0.061749 0.346834 0.292385 0.374516 0.455672 -0.541677 -0.031369 -0.433606 -0.388702 -0.562625 -0.349953 -0.387222 -0.293461 -0.246527 -0.112918 -0.584462 0.277318 0.244245 0.248374 0.261977 0.234930 0.288014 0.252747 0.289989 0.260141 0.278813 0.297581 0.00000 -6.93604728e-01 -7.31886720e-01 -1.28388403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7630 -1.8603 -0.3263 2.5836 -164.8819 -135.8232 -136.4578 11.8454 1.0391 -0.5295 -19.1609 9.8978 9.2631 11.8454 1.0391 -0.5295 77.2261 -50.8012 -11.5163 34.4483 -19.4587 -11.8607 -8.9663 -0.7411 -9.3742 0.7403 -14394.1326 -1949.3975 -210.1560 -446.7530 136.2680 -103.4729 -35.0285 71.7796 -32.8130 -2642.8598 -2156.4585 -380.4044 -4.7686 43.6178 -129.3848 0 -1736.5173111 3.324E-9 8.725E-6 -14.2456783,7.3587754,6.8869029,8.8067654,0.7725637,-0.393701 C01 [X(C15H11Cl2N3O1)] -0.6936047 -0.7318867 -0.1283884 @ 0.000000431 -0.000006470 -0.000003336 -0.000015183 0.000000815 -0.000002210 0.000003084 0.000005888 -0.000008423 0.000008192 0.000042501 -0.000005564 -0.000000771 -0.000006067 0.000002780 -0.000021847 -0.000029454 -0.000000984 -0.000010046 0.000000110 -0.000001672 -0.000003694 0.000001379 -0.000000986 -0.000002696 -0.000008690 0.000006314 0.000005498 -0.000011257 0.000016689 0.000022983 -0.000000889 -0.000008506 0.000002970 0.000000561 0.000001777 0.000008003 0.000002321 0.000001277 -0.000009148 0.000013466 -0.000002733 -0.000006455 -0.000002085 0.000000712 0.000004718 -0.000005776 -0.000002678 -0.000013570 0.000001214 0.000001045 -0.000002932 0.000000141 -0.000000748 -0.000000770 -0.000007283 -0.000003348 0.000001962 -0.000006085 -0.000002619 0.000026104 0.000017287 0.000007689 0.000001547 -0.000007057 -0.000000649 -0.000003825 0.000000704 0.000005769 0.000005483 -0.000004576 0.000004066 -0.000003883 -0.000002075 0.000004779 0.000003583 -0.000001378 -0.000003430 0.000001589 0.000005762 0.000000283 0.000002233 0.000005187 0.000001447 -0.000000679 -0.000006680 0.000000387 0.000003800 -0.000003835 -0.000005012 -0.000004856 0.000005538 0.000000219 -0.000001824 0.000006783 -0.000002335 309.0859999999998 AuxInfo=1/0/N:13,19,14,16,21,17,18,11,15,9,20,10,8,7,12,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.1/rA:32ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4;s7s10;s5s8;s9;s10s13;s5s9;s8;s4;s12;s16;s1s18s19;s2s17;s11;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000282641 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H11Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.0859999999998 0 1 AuxInfo=1/0/N:13,19,14,16,21,17,18,11,15,9,20,10,8,7,12,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.1/rA:32ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4;s7s10;s5s8;s9;s10s13;s5s9;s8;s4;s12;s16;s1s18s19;s2s17;s11;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2276.inp" -scrdir="/scratch/" chk=000282641-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 000282641 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000206 0.000047 0.054366 0.015469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.611279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.8298086708 248 572 248 82 82 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 0 309.0859999999998 AuxInfo=1/0/N:13,19,14,16,21,17,18,11,15,9,20,10,8,7,12,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.1/rA:32ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4;s7s10;s5s8;s9;s10s13;s5s9;s8;s4;s12;s16;s1s18s19;s2s17;s11;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.417293 0.000000 10.302267 4.700940 0.000000 9.428256 4.144358 2.257630 0.000000 5.188330 9.769130 8.373767 6.555799 0.000000 9.181349 4.984511 1.278934 1.412766 7.097833 0.000000 6.115939 7.430761 5.472157 3.767794 2.906778 4.196184 0.000000 4.653855 8.835509 6.397874 5.004149 2.509579 5.140162 1.463112 0.000000 6.861880 7.314258 6.296421 4.269969 2.460933 5.063071 1.440389 2.481596 0.000000 8.408779 5.035069 3.551039 1.432975 5.148445 2.418053 2.458736 3.821517 2.837022 0.000000 7.034661 6.399002 4.054892 2.463892 4.325310 2.781319 1.420080 2.540316 2.464826 1.410508 0.000000 4.114565 9.864847 7.791133 6.247544 1.407345 6.521552 2.491272 1.443154 2.804760 4.947149 3.820798 0.000000 8.276746 6.134768 5.963124 3.748956 3.744110 4.853471 2.474306 3.790615 1.423575 2.443422 2.830628 4.227765 0.000000 8.962797 4.870618 4.723739 2.475589 4.914826 3.725713 2.854524 4.316115 2.455502 1.430941 2.464022 5.113693 1.396892 0.000000 6.398166 8.615842 7.719205 5.717376 1.330753 6.471131 2.488186 2.816573 1.447517 4.284404 3.781902 2.341596 2.504869 3.784340 0.000000 4.098051 9.404176 6.267557 5.350648 3.778473 5.104893 2.548502 1.426236 3.820489 4.449821 3.040566 2.462400 5.018427 5.280291 4.238176 0.000000 10.850196 2.783386 2.674429 1.482464 7.644141 2.507170 5.021459 6.349973 5.234647 2.570366 3.836836 7.507897 4.368404 2.976133 6.653315 6.792928 0.000000 2.786708 11.225254 8.837798 7.486285 2.407355 7.596091 3.805637 2.487979 4.229813 6.255016 5.024306 1.425843 5.652133 6.521456 3.618272 2.836360 8.805337 0.000000 2.792309 10.800945 7.511467 6.735969 4.245671 6.402979 3.826350 2.466258 4.945152 5.849595 4.441277 2.840219 6.246722 6.632601 5.043842 1.401562 8.183506 2.459991 0.000000 1.820644 11.621108 8.696961 7.670529 3.687690 7.525021 4.295295 2.833374 5.085794 6.605965 5.247447 2.432405 6.489456 7.143054 4.771961 2.430757 9.075710 1.394443 1.419456 0.000000 11.668608 1.883678 3.288140 2.495486 8.296842 3.311700 5.802518 7.153305 5.876722 3.419562 4.704424 8.252294 4.886791 3.551585 7.245289 7.648125 1.538550 9.570313 9.033500 9.890742 0.000000 6.849098 6.788581 3.621246 2.664420 5.004723 2.399129 2.190263 2.803115 3.463501 2.155553 1.090596 4.227570 3.920794 3.442079 4.673755 2.751488 4.128956 5.223776 4.104457 5.153122 5.043782 0.000000 8.948586 6.382841 6.878489 4.635106 4.056388 5.832554 3.463831 4.658508 2.178346 3.439825 3.926643 4.836702 1.096032 2.162575 2.726605 5.968432 5.012855 6.226982 7.123281 7.210360 5.377971 5.016822 0.000000 10.053914 4.000790 4.876568 2.719799 5.868912 4.101828 3.947902 5.409196 3.440913 2.203204 3.458634 6.171036 2.156362 1.093456 4.659369 6.356685 2.638169 7.587003 7.717862 8.234672 2.980396 4.347720 2.480411 0.000000 7.257957 8.786023 8.442299 6.329513 2.069782 7.231404 3.477738 3.914991 2.198756 4.918185 4.659501 3.329789 2.732038 4.124334 1.098446 5.335866 7.086712 4.476412 6.104433 5.724912 7.578732 5.625509 2.493256 4.811582 0.000000 4.939845 8.873296 5.366887 4.755468 4.690252 4.282569 2.806023 2.193119 4.225944 4.110659 2.746636 3.463430 5.214450 5.182148 4.936000 1.094323 6.219126 3.930357 2.147613 3.415088 7.099912 2.093121 6.251051 6.202914 6.025269 0.000000 11.342558 2.993997 2.292515 2.092042 8.474630 2.591537 5.756468 6.990862 6.123959 3.381986 4.473857 8.225743 5.354704 3.983270 7.552176 7.263106 1.104134 9.462905 8.619127 9.612597 2.166717 4.542599 6.032543 3.694405 8.040417 6.571884 0.000000 10.980919 2.919227 3.667622 2.117549 7.424319 3.356548 5.025802 6.412356 5.001271 2.707605 4.035497 7.444760 3.984728 2.678951 6.349306 7.020911 1.100842 8.787959 8.410882 9.186198 2.191773 4.521795 4.480661 2.150138 6.664459 6.572799 1.793286 0.000000 2.957198 12.012487 9.857050 8.405242 2.584310 8.602319 4.658236 3.465183 4.819856 7.114900 5.961167 2.167767 6.208477 7.221929 3.911090 3.928576 9.674360 1.092505 3.462408 2.186296 10.404789 6.250039 6.628091 8.252015 4.562660 5.022705 10.377980 9.587630 0.000000 2.912595 11.346808 7.703325 7.234479 5.338545 6.703174 4.719904 3.459443 5.935096 6.515013 5.112162 3.933594 7.182581 7.438544 6.120555 2.175025 8.695935 3.443183 1.093480 2.184176 9.559803 4.570790 8.105069 8.505261 7.188596 2.479412 9.024141 9.011253 4.360979 0.000000 11.377784 2.427651 4.026464 2.792631 7.730463 3.762374 5.457794 6.833705 5.345383 3.277656 4.555223 7.811570 4.289015 3.095476 6.632933 7.475128 2.213147 9.156243 8.849885 9.589721 1.099703 5.068567 4.673258 2.479129 6.881535 7.055887 3.105781 2.592921 9.925306 9.462673 0.000000 11.833201 2.431855 2.878980 2.832280 8.834254 3.178036 6.228014 7.476808 6.488964 3.926837 5.035941 8.656091 5.649668 4.332044 7.874295 7.803872 2.198426 9.906811 9.151274 10.102821 1.098702 5.177626 6.231029 3.928150 8.295475 7.153932 2.474268 3.108725 10.790765 9.578034 1.811353 0.000000 C15H11Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:13,19,14,16,21,17,18,11,15,9,20,10,8,7,12,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.1/rA:32ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4;s7s10;s5s8;s9;s10s13;s5s9;s8;s4;s12;s16;s1s18s19;s2s17;s11;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6777504 0.0939538 0.0830673 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= 12246 NPrTT= 61897 LenC2= 10003 LenP2D= 31872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.03D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1736.21415688903 -1735.95588020182 0.258276687208 -1736.18930519480 -0.233424992978 -1736.28576483644 -0.096459641642 -1736.50054457834 -0.214779741900 -1736.51280586411 -0.012261285763 -1736.51669876977 -0.003892905659 -1736.51721319848 -0.000514428716 -1736.51736856053 -0.000155362045 -1736.51737749015 -0.000008929620 -1736.51736969962 0.000007790531 -1736.51737004568 -0.000000346068 -1736.51736471162 0.000005334065 -1736.51737228949 -0.000007577874 -1736.51737322812 -0.000000938626 -1736.51737325753 -0.000000029412 -1736.51737325799 -0.000000000460 -1736.51737325812 -0.000000000126 -1736.51737325813 -0.000000000011 -1736.51737326 19 1.730083502102e+03 -7.483504751261e+03 2.318074067230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206506 IEndB= 206506 NGot= 402653184 MDV= 402525071 LenX= 402525071 LenY= 402463126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 1.15D+03 1.78D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 3.02D+02 3.19D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 2.34D+00 1.62D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 1.96D-03 5.00D-03. 89 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 6.94D-07 7.08D-05. 22 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 9.05D-11 8.90D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.66D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.488 6.069 229.176 -9.757 -1.207 86.469 734.009 -17.334 573.745 -24.699 -7.083 134.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3367S 2018-03-30T21:05:17.000+02:00 -100.71175 -100.70789 -18.81228 -14.13867 -14.10555 -14.01722 -9.99395 -9.98180 -9.98180 -9.97760 -9.96367 -9.95865 -9.95596 -9.94696 -9.94636 -9.94607 -9.94515 -9.93812 -9.93698 -9.93578 -9.92957 -9.19075 -9.18648 -7.01655 -7.01242 -7.00283 -7.00234 -6.99859 -6.99826 -1.07429 -0.91943 -0.88616 -0.81931 -0.81470 -0.79601 -0.77469 -0.73860 -0.73158 -0.71723 -0.70194 -0.67809 -0.64853 -0.61369 -0.59970 -0.59663 -0.55858 -0.55616 -0.51880 -0.51217 -0.48877 -0.47986 -0.47046 -0.46051 -0.45122 -0.44420 -0.42561 -0.42261 -0.41197 -0.40749 -0.39900 -0.39741 -0.39441 -0.38590 -0.37582 -0.36941 -0.36432 -0.36212 -0.35040 -0.34262 -0.34064 -0.32861 -0.30823 -0.30457 -0.27702 -0.27566 -0.27146 -0.26989 -0.25181 -0.22714 -0.22420 -0.22293 -0.21742 -0.13557 -0.09815 -0.09439 -0.05765 -0.04615 -0.03421 -0.02273 -0.00002 0.04562 0.05417 0.07133 0.07609 0.08386 0.09083 0.09466 0.10430 0.11559 0.12246 0.12476 0.12764 0.13382 0.14450 0.14641 0.15393 0.16856 0.17463 0.18020 0.19001 0.20096 0.20357 0.21807 0.22339 0.22664 0.23012 0.23870 0.24272 0.24813 0.26238 0.26683 0.27272 0.27601 0.28571 0.29278 0.29880 0.30259 0.31185 0.31410 0.32099 0.32446 0.32666 0.33641 0.34017 0.34225 0.35401 0.35594 0.36048 0.36472 0.37543 0.37803 0.38272 0.39044 0.39621 0.40033 0.40347 0.41972 0.42905 0.43133 0.43842 0.46000 0.46391 0.46674 0.48586 0.49473 0.50623 0.51857 0.52450 0.53565 0.53741 0.54832 0.56010 0.57056 0.58456 0.59015 0.60453 0.61767 0.63035 0.64126 0.65326 0.66053 0.66545 0.67072 0.67805 0.69259 0.70357 0.71338 0.73221 0.73570 0.73758 0.75686 0.78019 0.78705 0.81158 0.84367 0.86252 0.87221 0.89205 0.91283 0.92083 0.93435 0.94090 0.95917 0.96877 0.97029 0.98738 1.00619 1.03433 1.04980 1.06233 1.07257 1.08167 1.11623 1.12941 1.13951 1.14606 1.16263 1.21773 1.23290 1.23732 1.26328 1.29607 1.31051 1.37312 1.41684 1.47470 1.49362 1.50411 1.64975 5.86670 5.88636 5.88848 5.90076 5.90249 5.90469 8.64645 8.80449 22.22639 22.42028 22.45698 22.49785 22.54350 22.55167 22.56856 22.58628 22.61040 22.66034 22.68049 22.70618 22.72950 22.74766 22.78764 31.30076 31.47331 31.54106 41.47323 217.52070 217.70690 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 Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.043409 -0.035962 -0.244903 -0.190656 -0.017864 0.061754 0.346751 0.292470 0.374400 0.455630 -0.541507 -0.031461 -0.433563 -0.388749 -0.562662 -0.349923 -0.387251 -0.293519 -0.246509 -0.112866 -0.584409 0.277317 0.244248 0.248399 0.261991 0.234925 0.288027 0.252758 0.290003 0.260148 0.278813 0.297579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C -0.043409 -0.035962 -0.244903 -0.190656 -0.017864 0.061754 0.346751 0.292470 0.374400 0.455630 -0.264190 -0.031461 -0.189315 -0.140351 -0.300671 -0.114998 0.153533 -0.003516 0.013639 -0.112866 -0.008017 0.00000 7.34690282e-01 6.93959070e-01 -1.10015531e-01 4.00488020e+02 6.06856284e+00 2.29175551e+02 -9.75658983e+00 -1.20707201e+00 8.64693063e+01 -0.0024 -0.0021 -0.0013 3.6220 5.6111 13.5879 15.9291 35.4998 51.5540 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 15.6608 35.4969 51.5136 67.3901 89.3170 97.7346 121.9078 157.1043 173.0894 187.8107 199.0121 230.0849 273.6721 301.7035 306.5552 311.2923 366.2845 386.1453 414.7839 431.8580 444.4272 463.8264 499.5594 510.7042 523.2015 527.8931 605.3539 611.7132 630.7376 644.7267 695.4286 712.0941 728.2335 733.5083 784.7659 786.0364 820.7464 822.4086 833.9093 855.6555 874.1073 890.8174 901.9732 913.7313 932.0710 959.9000 973.4972 1006.6648 1030.6306 1041.1075 1058.5488 1069.5686 1121.2269 1165.0431 1176.6693 1185.5855 1228.2459 1254.2104 1258.3876 1263.7160 1275.2038 1300.6055 1335.1734 1345.3973 1349.8059 1369.3191 1387.0144 1404.1562 1413.4490 1428.9599 1441.5569 1459.3671 1465.1539 1486.5220 1516.9631 1558.0494 1576.3535 1605.0483 1621.7324 3035.8855 3068.9917 3103.2421 3107.0465 3136.0384 3147.9906 3155.6226 3170.1823 3176.3460 3185.6139 3196.3365 13.7367 14.1197 6.4411 5.8903 7.4101 3.4214 4.4978 5.9769 6.7629 6.4775 10.1110 7.5786 9.8434 5.3893 5.8400 6.7952 4.7083 4.8671 4.9243 3.1398 4.0653 5.5947 7.4101 5.5855 2.9382 7.4509 7.2653 7.0704 3.4956 7.5280 6.8648 6.3978 3.3452 2.1100 1.9438 2.7207 1.5557 2.8111 1.9921 5.1661 4.9183 3.4544 1.5607 1.6640 1.4296 1.3445 1.4408 5.6078 1.5079 3.5561 2.9689 2.0885 2.4622 1.3346 1.7774 1.9932 1.6717 1.7530 1.5989 1.2375 1.7374 1.5696 1.7298 3.1785 3.1621 1.7263 3.3318 3.3487 3.4398 5.4312 3.7468 1.1112 1.1019 3.5109 4.1199 8.6977 6.9256 6.7881 6.8130 1.0608 1.0565 1.0912 1.1027 1.0893 1.0885 1.1117 1.0950 1.0963 1.0935 1.0907 0.0020 0.0105 0.0101 0.0158 0.0348 0.0193 0.0394 0.0869 0.1194 0.1346 0.2359 0.2364 0.4344 0.2890 0.3234 0.3880 0.3722 0.4276 0.4992 0.3450 0.4731 0.7092 1.0896 0.8583 0.4739 1.2234 1.5686 1.5588 0.8194 1.8437 1.9561 1.9114 1.0452 0.6689 0.7053 0.9904 0.6174 1.1202 0.8162 2.2285 2.2141 1.6151 0.7481 0.8185 0.7318 0.7299 0.8045 3.3482 0.9437 2.2710 1.9601 1.4077 1.8237 1.0673 1.4500 1.6507 1.4859 1.6247 1.4917 1.1644 1.6645 1.5643 1.8168 3.3898 3.3944 1.9071 3.7766 3.8901 4.0489 6.5341 4.5875 1.3943 1.3936 4.5710 5.5858 12.4400 10.1395 10.3033 10.5572 5.7607 5.8631 6.1915 6.2721 6.3118 6.3553 6.5226 6.4837 6.5169 6.5379 6.5657 0.0415 0.9928 1.9691 1.9825 1.3997 1.7948 0.5011 3.7390 2.1616 2.5562 1.6953 2.9273 4.3941 0.2352 0.5394 0.3197 0.9033 14.3714 4.6471 12.0361 10.2295 3.4349 11.1990 3.0016 0.0715 3.2797 0.5778 0.6600 18.9911 3.8259 71.9666 24.4024 1.0724 2.9220 20.8763 15.1749 22.2768 94.2680 47.8888 50.1434 9.6657 122.9331 11.1065 24.9978 25.4305 1.5813 6.4229 28.1003 24.3081 19.6034 54.9830 22.8360 12.7580 3.4367 2.2334 32.4154 2.0100 38.9310 2.5378 11.9535 10.4918 5.6882 50.3568 26.7143 130.1048 32.4594 21.6869 10.2137 5.3807 16.9164 44.4824 21.4118 31.4518 94.3795 10.7586 20.6832 16.5970 104.1680 84.5149 5.2085 14.8206 19.5220 2.2886 7.5604 3.5617 6.3766 13.7174 2.9416 0.8529 0.2116 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 0.22 -0.08 0.05 0.38 -0.02 -0.05 -0.29 0.01 -0.02 -0.17 0.03 0.00 -0.06 -0.02 -0.05 -0.33 0.02 -0.01 -0.11 0.02 0.00 -0.04 0.02 -0.01 -0.14 0.02 -0.02 -0.16 0.01 -0.01 -0.12 0.02 0.00 -0.02 0.02 -0.01 -0.19 0.02 -0.02 -0.20 0.03 0.00 -0.12 0.02 0.00 0.00 0.05 0.00 0.01 0.03 0.01 0.06 0.02 0.00 0.08 0.02 0.01 0.11 -0.14 0.01 0.13 0.01 -0.01 -0.09 0.03 -0.01 -0.22 0.02 -0.01 -0.24 0.03 0.00 -0.15 0.01 0.00 -0.02 0.13 0.01 0.08 0.13 0.00 0.01 0.03 0.01 0.08 0.01 0.00 0.11 -0.24 0.00 0.07 -0.21 0.01 0.15 -0.03 0.15 -0.08 -0.20 0.44 -0.06 -0.01 -0.19 0.01 0.01 -0.19 0.00 0.11 -0.01 0.05 0.00 -0.18 0.01 0.04 -0.09 0.05 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