Gaussian 09 GINC-KIMIK2028 CBGUSER 000258328 EM64L-G09RevD.01 22-Feb-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 223.5941999999999 0 1 AuxInfo=1/0/N:13,16,15,14,12,7,8,5,6,10,11,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s1s9;s9;s10;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7028.inp" -scrdir="/scratch/" chk=000258328.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 000258328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 14 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 34.9688527 15.9949146 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 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 2 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 11 10 5 6 9 7 8 10 7 17 18 8 19 20 21 22 23 24 11 12 13 14 15 25 26 27 28 16 29 16 30 31 1.7218 1.221 1.5022 1.4979 1.444 1.4906 1.4836 1.4124 1.5422 1.1117 1.1121 1.5464 1.1122 1.1107 1.1136 1.116 1.1076 1.1177 1.4116 1.4073 1.5028 1.3957 1.3967 1.0882 1.0961 1.1035 1.098 1.3978 1.0909 1.398 1.0899 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 6 7 7 8 3 3 3 7 7 17 3 3 3 8 8 19 4 4 4 5 5 21 4 4 4 6 6 23 3 3 11 2 2 4 1 1 9 9 9 15 10 10 10 26 26 27 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 9 9 8 10 10 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 11 12 12 4 13 13 9 14 14 15 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 31 31 111.1692 112.7805 114.5155 111.9558 117.9345 123.1076 108.9218 112.2635 109.0295 110.2608 109.3775 106.9346 107.9514 108.3471 113.2704 109.5169 110.1526 107.5489 111.3736 107.8714 109.4695 110.3185 110.0191 107.6921 111.1046 111.3905 107.5435 110.3742 109.4828 106.7953 117.7604 124.0251 118.1281 119.4439 122.4942 117.8568 120.3802 118.1225 121.4947 120.4542 120.2099 119.3343 112.42 109.4531 112.3279 107.0473 108.4814 106.8266 119.4724 120.0966 120.4297 120.564 119.5924 119.8428 119.8842 119.8728 120.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 12 12 3 3 11 11 2 2 2 4 4 4 1 1 9 9 9 9 25 25 11 11 29 29 12 12 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 17 18 7 17 18 8 19 20 8 19 20 11 12 11 12 5 21 22 5 21 22 6 23 24 6 23 24 2 13 2 13 4 21 22 4 21 22 4 21 22 4 23 24 4 23 24 4 23 24 1 14 1 14 15 25 15 25 26 27 28 26 27 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 59.987 -62.4182 179.2786 -169.8289 67.7659 -50.5374 -60.9774 -179.4951 61.2683 169.7528 51.2351 -68.0014 81.1821 -102.2679 -150.3549 26.1951 54.5455 -66.6514 176.4339 -97.1394 141.6638 24.749 -55.9681 -179.4705 63.8308 94.0136 -29.4888 -146.1875 -12.9511 172.121 -161.2704 23.8018 -55.4877 64.2695 -177.0571 68.1173 -172.1255 -53.452 -174.5622 -54.805 63.8684 58.1722 -177.7461 -60.4656 175.9398 -59.9785 57.3019 -65.9713 58.1104 175.3908 -2.5292 176.8801 -179.2871 0.1221 -176.2211 4.2417 0.3171 -179.2201 115.3558 -3.4638 -121.9498 -69.8815 171.2988 52.8129 179.0455 -0.5463 -0.3766 -179.9684 -0.5032 179.8262 179.038 -0.6326 0.1918 -179.7538 179.7822 -0.1634 0.2441 -179.8106 179.9139 -0.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7715 LenP2D= 25395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.78D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00295 0.00501 0.00769 0.00881 0.01200 0.01491 0.01529 0.01832 0.02018 0.02101 0.02109 0.02121 0.02126 0.02135 0.02151 0.02631 0.03209 0.03468 0.04071 0.04479 0.04735 0.05355 0.05648 0.05979 0.06106 0.07028 0.07529 0.07943 0.08511 0.08751 0.08891 0.08997 0.09053 0.10055 0.12633 0.15476 0.15673 0.15917 0.15965 0.16003 0.16017 0.16045 0.16218 0.16742 0.19848 0.21154 0.21931 0.22383 0.22727 0.24978 0.25305 0.25468 0.26935 0.27705 0.29108 0.30319 0.31010 0.31742 0.31857 0.32012 0.32224 0.32263 0.32367 0.32435 0.32480 0.32754 0.33325 0.33374 0.33730 0.33929 0.34159 0.34686 0.34841 0.34985 0.35161 0.37401 0.39020 0.39409 0.42215 0.43742 0.44820 0.45544 0.46061 0.48174 0.54958 0.88263 RFO step: Lambda=-9.31567026D-08. 1 2 0.00108887 0.00000095 0.00000211 0.00000194 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 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.46674 2.40293 2.81445 2.78898 2.67966 2.79584 2.78330 2.63560 2.90614 2.10570 2.07842 2.92558 2.08651 2.11058 2.09373 2.08257 2.08020 2.09662 2.69839 2.69951 2.89196 2.65542 2.66409 2.06871 2.08937 2.07796 2.08856 2.67216 2.06760 2.66879 2.07013 2.06803 1.95439 2.08441 2.07341 1.98805 2.09311 2.20172 1.92282 1.91501 1.91473 1.90915 1.91133 1.89048 1.91295 1.90630 1.95366 1.89793 1.89964 1.89251 1.92374 1.91134 1.87509 1.90356 1.94230 1.90751 1.93331 1.92700 1.91080 1.90907 1.89034 1.89249 2.13584 2.12285 2.02382 2.11783 2.11468 2.05068 2.10360 2.03695 2.14112 2.12862 2.07297 2.08132 1.95430 1.87199 1.95624 1.89412 1.88766 1.89800 2.09183 2.08346 2.10748 2.10107 2.08493 2.09702 2.07931 2.09188 2.11193 1.02144 -1.08145 3.12685 -2.72236 1.45794 -0.61695 -1.01311 -3.09075 1.09638 2.72650 0.64885 -1.44720 1.06344 -2.11925 -2.72093 0.37956 0.94438 -1.14985 3.06340 -2.22220 1.96676 -0.10318 -0.94677 -3.06420 1.13672 2.22164 0.10421 -1.97805 0.02996 -3.11192 -3.13992 0.00138 -0.95276 1.14615 -3.03128 1.15365 -3.03062 -0.92487 -3.06021 -0.96129 1.14446 0.95512 3.08310 -1.14064 3.03793 -1.11729 0.94216 -1.18676 0.94121 3.00066 0.05497 3.13555 -3.04770 0.03288 -3.11229 0.05462 -0.00930 -3.12558 2.03682 -0.03931 -2.12131 -1.10448 3.10258 1.02057 3.05410 -0.05649 -0.02866 -3.13925 -0.01825 -3.14010 3.09791 -0.02395 -0.00044 -3.12996 3.10972 -0.01980 0.02324 -3.13057 -3.13823 -0.00886 0.00008 -0.00012 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 0.00002 -0.00004 -0.00009 -0.00001 0.00001 -0.00014 0.00002 -0.00003 0.00004 0.00000 0.00007 -0.00004 -0.00001 0.00005 0.00003 0.00001 -0.00005 0.00008 -0.00010 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00004 -0.00004 -0.00004 0.00000 -0.00002 0.00005 -0.00013 -0.00015 -0.00023 0.00018 0.00004 -0.00002 0.00011 -0.00005 -0.00003 0.00001 -0.00002 -0.00005 -0.00003 0.00015 -0.00004 0.00008 -0.00011 0.00005 -0.00008 0.00001 0.00009 -0.00008 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0.00001 0.00008 -0.00009 0.00033 0.00013 -0.00008 -0.00001 -0.00011 -0.00026 -0.00012 0.00005 0.00006 0.00013 -0.00013 -0.00001 -0.00009 0.00010 -0.00001 -0.00021 -0.00016 -0.00012 -0.00032 -0.00028 -0.00024 0.00003 0.00021 0.00028 0.00009 0.00026 0.00033 -0.00060 -0.00033 -0.00067 -0.00040 0.00008 0.00007 0.00011 0.00092 0.00090 0.00095 -0.00035 -0.00059 -0.00038 -0.00125 -0.00149 -0.00128 -0.00099 -0.00085 -0.00004 0.00010 0.00010 0.00010 -0.00013 0.00011 0.00012 -0.00011 0.00004 0.00004 -0.00018 0.00035 0.00060 0.00045 0.00024 0.00049 0.00033 0.00018 0.00043 0.00027 0.00010 0.00025 -0.00016 -0.00001 -0.00019 -0.00017 0.00007 0.00009 0.00221 0.00196 0.00225 0.00208 0.00182 0.00211 0.00011 0.00004 -0.00005 -0.00011 -0.00008 -0.00007 -0.00010 -0.00009 0.00004 -0.00007 0.00010 -0.00001 0.00002 0.00013 0.00001 0.00012 3.46708 2.40282 2.81449 2.78901 2.67954 2.79596 2.78331 2.63553 2.90614 2.10565 2.07845 2.92549 2.08655 2.11054 2.09372 2.08259 2.08024 2.09666 2.69832 2.69960 2.89183 2.65538 2.66405 2.06871 2.08934 2.07800 2.08861 2.67221 2.06756 2.66878 2.07015 2.06801 1.95441 2.08446 2.07329 1.98779 2.09332 2.20179 1.92288 1.91504 1.91472 1.90908 1.91137 1.89043 1.91285 1.90630 1.95375 1.89783 1.89984 1.89241 1.92380 1.91131 1.87529 1.90355 1.94219 1.90738 1.93338 1.92712 1.91069 1.90916 1.89034 1.89232 2.13601 2.12290 2.02361 2.11788 2.11469 2.05061 2.10355 2.03674 2.14140 2.12863 2.07306 2.08123 1.95463 1.87211 1.95616 1.89411 1.88755 1.89774 2.09171 2.08351 2.10754 2.10120 2.08481 2.09701 2.07922 2.09198 2.11193 1.02123 -1.08162 3.12672 -2.72268 1.45766 -0.61719 -1.01307 -3.09055 1.09666 2.72658 0.64911 -1.44686 1.06285 -2.11958 -2.72160 0.37916 0.94446 -1.14978 3.06352 -2.22128 1.96767 -0.10223 -0.94712 -3.06479 1.13634 2.22039 0.10272 -1.97933 0.02898 -3.11277 -3.13996 0.00148 -0.95267 1.14625 -3.03141 1.15376 -3.03050 -0.92498 -3.06017 -0.96125 1.14427 0.95548 3.08370 -1.14019 3.03816 -1.11680 0.94250 -1.18659 0.94163 3.00093 0.05507 3.13580 -3.04786 0.03288 -3.11248 0.05446 -0.00923 -3.12548 2.03904 -0.03735 -2.11906 -1.10240 3.10440 1.02268 3.05421 -0.05645 -0.02871 -3.13937 -0.01833 -3.14017 3.09781 -0.02403 -0.00040 -3.13003 3.10982 -0.01981 0.02326 -3.13044 -3.13823 -0.00874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.006542 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.923201e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 11 10 5 6 9 7 8 10 7 17 18 8 19 20 21 22 23 24 11 12 13 14 15 25 26 27 28 16 29 16 30 31 1.8345 1.2716 1.4893 1.4759 1.418 1.4795 1.4729 1.3947 1.5379 1.1143 1.0999 1.5482 1.1041 1.1169 1.108 1.102 1.1008 1.1095 1.4279 1.4285 1.5304 1.4052 1.4098 1.0947 1.1056 1.0996 1.1052 1.414 1.0941 1.4123 1.0955 1.0944 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 6 7 7 8 3 3 3 7 7 17 3 3 3 8 8 19 4 4 4 5 5 21 4 4 4 6 6 23 3 3 11 2 2 4 1 1 9 9 9 15 10 10 10 26 26 27 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 9 9 8 10 10 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 11 12 12 4 13 13 9 14 14 15 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 31 31 111.9782 119.4277 118.7979 113.9068 119.9262 126.1494 110.1695 109.7222 109.7057 109.3863 109.5111 108.3163 109.6039 109.2228 111.9366 108.7431 108.8411 108.4331 110.2222 109.5115 107.4347 109.066 111.2855 109.2921 110.7702 110.4092 109.4808 109.3815 108.3086 108.4316 122.3747 121.6305 115.9561 121.3425 121.1622 117.4953 120.5276 116.7087 122.6771 121.9612 118.7725 119.2507 111.9732 107.2569 112.0844 108.5253 108.155 108.7475 119.853 119.3732 120.7496 120.3823 119.4578 120.1502 119.1357 119.8557 121.0049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 12 12 3 3 11 11 2 2 2 4 4 4 1 1 9 9 9 9 25 25 11 11 29 29 12 12 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 17 18 7 17 18 8 19 20 8 19 20 11 12 11 12 5 21 22 5 21 22 6 23 24 6 23 24 2 13 2 13 4 21 22 4 21 22 4 21 22 4 23 24 4 23 24 4 23 24 1 14 1 14 15 25 15 25 26 27 28 26 27 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 58.5241 -61.9626 179.1551 -155.9795 83.5338 -35.3485 -58.0467 -177.087 62.8181 156.2169 37.1766 -82.9183 60.9309 -121.4243 -155.8979 21.747 54.109 -65.8813 175.52 -127.3227 112.6871 -5.9117 -54.2462 -175.5659 65.1295 127.2905 5.9708 -113.3339 1.7166 -178.3001 -179.9043 0.079 -54.5893 65.6697 -173.6797 66.0993 -173.6417 -52.9911 -175.337 -55.078 65.5726 54.7246 176.6484 -65.3537 174.0604 -64.0159 53.9821 -67.9966 53.9272 171.9252 3.1497 179.6537 -174.6201 1.8839 -178.3209 3.1298 -0.5331 -179.0824 116.7013 -2.2521 -121.5424 -63.282 177.7646 58.4743 174.9872 -3.2369 -1.6419 -179.866 -1.0456 -179.9146 177.4969 -1.372 -0.0254 -179.3337 178.1738 -1.1345 1.3314 -179.3686 -179.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:13,16,15,14,12,7,8,5,6,10,11,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s1s9;s9;s10;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.795373 0.000000 2.962835 4.587217 0.000000 5.218793 2.276257 2.886007 0.000000 3.330665 3.613409 1.502172 2.505189 0.000000 4.360759 4.312900 1.497875 2.498923 2.474925 0.000000 4.161021 2.735841 2.477363 1.490640 1.542189 2.916945 0.000000 4.998283 3.625935 2.462255 1.483628 2.908932 1.546375 2.465141 0.000000 2.723120 5.782156 1.444020 4.288939 2.453879 2.474634 3.779562 3.783906 0.000000 6.453795 1.221015 3.982449 1.412426 3.381236 3.409814 2.487884 2.546625 5.264458 0.000000 1.721778 6.765782 2.444702 5.251370 3.185488 3.713690 4.450482 4.826135 1.411579 6.344113 0.000000 4.013894 6.336393 2.517955 5.052573 3.446595 2.916317 4.803425 4.438928 1.407342 5.793590 2.417910 0.000000 7.580773 2.391819 4.877885 2.497394 4.613148 3.882632 3.857308 2.973874 6.092639 1.502800 7.304191 6.391397 0.000000 2.679190 8.020190 3.741792 6.593711 4.464134 4.865721 5.809399 6.109110 2.449314 7.626014 1.395729 2.804685 8.532618 0.000000 4.502414 7.660374 3.781939 6.432557 4.650324 4.279214 6.081175 5.801447 2.433916 7.171811 2.781050 1.396700 7.761988 2.419808 0.000000 3.982856 8.413461 4.261995 7.098280 5.067582 5.091122 6.508414 6.519127 2.820929 7.984406 2.412804 2.427125 8.731433 1.397791 1.397995 0.000000 4.206232 3.321897 2.181269 2.835230 1.111744 2.784157 2.191296 3.368924 2.820869 3.265037 3.737674 3.406260 4.428995 4.842710 4.589032 5.196115 0.000000 2.716934 4.381173 2.140703 3.457030 1.112079 3.432243 2.180168 3.898889 2.640810 4.336760 2.871131 3.771782 5.654835 4.073948 4.749330 4.876283 1.786880 0.000000 4.575027 5.364385 2.128233 3.452877 3.427571 1.112193 3.911390 2.185729 2.663130 4.380236 3.798700 2.891670 4.622653 4.788936 4.094989 4.907022 3.792017 4.253644 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1.83449 -1.07118 -1.19698 -0.73417 0.10721 -0.00193 0.08232 -0.01028 -0.14533 -0.08362 0.00299 0.04933 -0.10072 -0.04976 -0.08296 0.01395 0.00020 0.03100 -0.02663 -0.04129 -0.03597 0.00519 -0.04213 -0.00508 -0.03262 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 N 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 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 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 N 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 0.74381 1.22405 0.97439 1.00964 1.08852 0.91847 1.80279 1.78422 1.80202 0.22681 0.22824 0.22753 0.92954 0.69438 0.91240 0.91987 0.54862 0.95517 1.13242 0.85928 0.96889 0.83816 1.18359 1.16953 1.06318 0.40085 0.39619 0.23019 1.15939 0.83077 0.82552 0.81969 0.90187 1.10993 1.00080 0.06598 0.27509 0.18633 1.15930 0.83101 0.82871 0.69725 1.01818 1.04665 0.98638 0.20512 0.22053 0.11750 1.17434 0.81413 0.73192 0.64168 0.87451 0.92992 0.82074 0.09532 0.20092 0.10988 1.17434 0.81418 0.73287 0.63227 0.86977 0.86037 0.89766 0.09767 0.13731 0.16083 1.17430 0.81421 0.72992 0.64752 0.86177 0.86109 0.91245 0.08697 0.14023 0.17636 1.17431 0.81417 0.72782 0.67585 0.87009 0.93100 0.83408 0.08184 0.19096 0.11868 1.17436 0.81393 0.76219 0.28932 0.84406 0.92664 0.81199 -0.14941 -0.19951 0.18756 1.17452 0.81418 0.79549 0.21644 0.81747 0.82537 0.85906 0.10549 0.10505 0.05586 1.17435 0.81383 0.74694 0.67163 0.95194 0.79819 0.85353 0.10411 -0.01970 0.26173 1.17433 0.81405 0.75157 0.51896 0.93549 0.92145 0.78400 0.05568 0.12041 0.24863 1.17416 0.81429 0.72697 0.70614 0.92077 0.90368 0.92981 0.22250 0.18300 0.22626 1.17436 0.81405 0.75361 0.50648 0.91211 0.94197 0.77487 0.04022 0.08046 0.22418 1.17437 0.81411 0.75384 0.52371 0.91581 0.94425 0.76461 -0.00727 0.12587 0.23751 1.17437 0.81415 0.75461 0.52261 0.94198 0.91318 0.77073 0.13773 -0.03389 0.24078 0.51187 0.25710 0.50936 0.25235 0.51036 0.25605 0.51426 0.29502 0.50925 0.25982 0.50053 0.24585 0.51366 0.26186 0.50730 0.25991 0.51881 0.24282 0.51049 0.25725 0.50450 0.22986 0.50827 0.24858 0.51411 0.23119 0.51832 0.25085 0.51812 0.24512 -1.8328 2.5749 2.5044 4.0325 -104.9107 -97.0722 -105.5107 1.0148 14.2620 2.8674 -2.4128 5.4257 -3.0129 1.0148 14.2620 2.8674 -66.2079 58.9423 15.5467 13.2515 41.4624 43.5201 6.7097 12.4792 -2.6167 3.9538 -4691.4094 -1079.4580 -441.5633 -59.9986 201.8174 -173.3367 -48.9899 -31.7653 -40.5066 -939.1898 -989.9406 -264.2608 -10.7069 -19.5010 -40.9213 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 0 223.5941999999999 AuxInfo=1/0/N:13,16,15,14,12,7,8,5,6,10,11,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s1s9;s9;s10;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.769250 0.000000 3.143347 4.919786 0.000000 5.136628 2.325304 2.863655 0.000000 3.269979 3.983324 1.489343 2.475253 0.000000 4.537163 4.671758 1.475867 2.486627 2.457966 0.000000 3.994821 2.801313 2.482465 1.479496 1.537865 2.916969 0.000000 5.092218 3.705724 2.471472 1.472860 2.901494 1.548152 2.474748 0.000000 2.840010 6.282108 1.418014 4.280477 2.510811 2.491031 3.774186 3.763193 0.000000 6.417180 1.271578 4.189969 1.394698 3.603581 3.664793 2.488561 2.556952 5.591917 0.000000 1.834519 7.094736 2.493618 5.210132 3.179681 3.787782 4.380000 4.845839 1.427926 6.546293 0.000000 4.135052 7.160182 2.485177 5.151647 3.634713 2.917799 4.924068 4.421694 1.428520 6.371838 2.421824 0.000000 7.625240 2.443941 5.102066 2.501595 4.840007 4.172028 3.876654 2.974817 6.462147 1.530360 7.567855 7.015921 0.000000 2.767176 8.462271 3.787396 6.581207 4.505540 4.947880 5.772417 6.131358 2.485994 7.911495 1.405188 2.813960 8.889008 0.000000 4.631000 8.524323 3.780545 6.536298 4.845519 4.310465 6.201602 5.795931 2.481981 7.770616 2.801157 1.409777 8.422811 2.436928 0.000000 4.098775 9.110098 4.298191 7.160160 5.206394 5.166311 6.566938 6.541075 2.880324 8.458771 2.439722 2.448651 9.276037 1.414046 1.412263 0.000000 4.186755 3.895342 2.140056 2.775249 1.114286 2.732970 2.178139 3.314451 2.982959 3.613832 3.817697 3.775332 4.775722 5.001720 4.980097 5.499413 0.000000 2.562972 4.681635 2.128965 3.422144 1.099853 3.405812 2.168996 3.892002 2.655020 4.498853 2.807389 3.912344 5.832584 4.062974 4.904273 4.971392 1.794882 0.000000 4.847590 5.665520 2.114318 3.425776 3.408094 1.104136 3.898625 2.171272 2.632397 4.575331 3.897188 2.711702 4.857027 4.874644 3.974248 4.912970 3.744469 4.228436 0.000000 5.294693 4.632397 2.158046 2.798842 2.771001 1.116869 3.356292 2.181965 2.989450 3.684805 4.378148 3.080059 4.067094 5.438351 4.455012 5.477001 2.575016 3.771311 1.801767 0.000000 3.541011 3.488164 2.769257 2.124019 2.169277 3.351816 1.107955 2.781989 3.937375 3.162941 4.286258 5.220195 4.454355 5.678043 6.416792 6.619540 3.088786 2.463381 4.141527 4.057775 0.000000 4.620746 2.286473 3.445607 2.092955 2.193176 3.889905 1.102049 3.396015 4.652758 2.513108 5.159380 5.789588 4.037879 6.514680 7.034325 7.352559 2.487129 2.561832 4.924649 4.131985 1.802467 0.000000 6.165007 3.947973 3.419842 2.124111 3.885123 2.177068 3.421949 1.100796 4.615499 2.683469 5.797905 5.030797 2.485396 7.019652 6.392074 7.282445 4.104542 4.923838 2.522915 2.464700 3.787377 4.206036 0.000000 4.795858 4.295125 2.746278 2.119007 3.327155 2.169533 2.774697 1.109483 3.913089 3.225036 4.775280 4.707043 3.652710 6.050739 5.988751 6.579321 4.013489 4.131575 2.444703 3.086613 2.622494 3.765588 1.793041 0.000000 5.013606 6.909487 2.711092 4.943046 3.842668 2.585626 5.009928 4.121607 2.178187 6.038558 3.419255 1.094712 6.487946 3.908301 2.166582 3.433907 3.784033 4.373727 2.320570 2.449442 5.454151 5.865328 4.523425 4.587740 0.000000 7.812267 3.163634 4.998946 2.852856 4.905339 3.880006 4.259514 2.994920 6.257787 2.197882 7.491458 6.596080 1.105648 8.737071 7.979814 8.959875 4.682018 5.968383 4.485711 3.540330 4.959838 4.530843 2.302081 3.862104 5.929559 0.000000 8.510676 2.515198 6.085112 3.388506 5.659292 5.222061 4.620131 4.051761 7.453992 2.132972 8.533280 8.020217 1.099609 9.866445 9.426792 10.275694 5.505960 6.599241 5.940599 5.035437 5.215169 4.550622 3.578844 4.695548 7.478868 1.790017 0.000000 7.723474 3.190441 5.316359 2.821601 5.264678 4.321391 4.222089 2.932404 6.661872 2.198940 7.727749 7.233894 1.105220 9.045846 8.623313 9.452504 5.397910 6.240853 4.822169 4.438689 4.556437 4.546187 2.308709 3.321648 6.736807 1.790386 1.792163 0.000000 2.850882 9.139690 4.655840 7.340164 5.216241 5.901349 6.396638 6.975579 3.464819 8.669474 2.163306 3.907785 9.725699 1.094127 3.435955 2.186027 5.779330 4.598130 5.854767 6.447195 6.180979 7.069360 7.913936 6.799824 5.002253 9.651046 10.684412 9.860954 0.000000 5.725944 9.246530 4.653035 7.276490 5.736357 4.939661 7.082795 6.456047 3.464977 8.446179 3.896561 2.169448 8.964051 3.433709 1.095467 2.179138 5.743961 5.882287 4.494337 4.926402 7.366742 7.911172 6.913607 6.716633 2.483526 8.408182 9.959036 9.173015 4.349625 0.000000 4.941188 10.191723 5.392513 8.254470 6.272375 6.232829 7.643573 7.617727 3.974646 9.550425 3.430152 3.445431 10.356218 2.176659 2.187308 1.094353 6.534188 5.978372 5.921216 6.510378 7.674098 8.407777 8.335281 7.633876 4.342735 10.014981 11.356832 10.527018 2.518332 2.526226 0.000000 1.0318549 0.2417813 0.2076693 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7645 LenP2D= 25054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.24D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1109.79099069432 -1109.76484130501 0.026149389312 -1109.98443597263 -0.219594667624 -1109.97692517057 0.007510802058 -1110.09145606099 -0.114530890414 -1110.10185344039 -0.010397379402 -1110.10295668219 -0.001103241800 -1110.10307625676 -0.000119574575 -1110.10308611534 -0.000009858574 -1110.10321859623 -0.000132480895 -1110.10321825799 0.000000338246 -1110.10321878666 -0.000000528675 -1110.10321889952 -0.000000112853 -1110.10321895093 -0.000000051418 -1110.10321895346 -0.000000002528 -1110.10321895365 -0.000000000187 -1110.10321895364 0.000000000006 -1110.10321895364 -0.000000000001 -1110.10321895 18 1.106076356853e+03 -5.022652817795e+03 1.598527654335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.21067336e-01 1.01303862e+00 9.85309162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 7 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 0.011455439 -0.045280635 0.003711713 0.022721831 -0.010528957 -0.066688780 0.001189832 0.018811588 -0.007068759 -0.008996337 0.009712194 -0.000003753 -0.000146827 -0.010517959 0.002958155 -0.004409761 -0.010182858 0.006108253 0.007469988 -0.009706517 -0.003619414 0.003930696 -0.005243932 0.006857164 0.011803754 -0.009113145 0.007528380 -0.021159687 -0.005497938 0.050070231 -0.010788144 0.028622064 -0.004782957 0.005197404 0.002761341 0.001414575 0.011001511 0.010837450 0.004977559 -0.006446808 -0.004301008 -0.002007687 -0.003885922 0.011213787 -0.000698476 -0.009877192 0.003617356 -0.001529350 0.000810037 0.003222880 0.001709234 0.002777662 0.002823493 0.003990223 0.001670084 -0.001588614 -0.003558233 0.002754841 0.001607713 -0.003212218 -0.001981193 0.004864283 -0.001792937 -0.002411145 0.005340723 0.007989526 -0.000544539 -0.001575179 -0.004154398 -0.001570820 0.005900367 -0.003806539 0.003529286 0.002460091 0.000982043 -0.004307060 0.004084063 0.002604815 -0.002542653 -0.002476665 -0.002236277 -0.000869518 -0.001978997 0.004877360 -0.001060787 -0.002358801 0.000147522 -0.001065709 0.003762813 -0.000349756 -0.004248263 0.000708997 -0.000417218 0.066688780 0.012118316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.11885321781 -1110.11887524349 -0.000022025680 -1110.11887414605 0.000001097436 -1110.11887549507 -0.000001349016 -1110.11887551167 -0.000000016603 -1110.11887551970 -0.000000008024 -1110.11887552004 -0.000000000345 -1110.11887552005 -0.000000000008 -1110.11887552005 -0.000000000003 -1110.11887552 9 1.105579880879e+03 -4.985433240030e+03 1.580115867253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705260 -18.723987 -14.030987 -14.023337 -9.996531 -9.966924 -9.962484 -9.948885 -9.946157 -9.934733 -9.929062 -9.921524 -9.917284 -9.916823 -9.914381 -9.901993 -9.184266 -7.009902 -6.996466 -6.995961 -0.939333 -0.885410 -0.848392 -0.800927 -0.760805 -0.715619 -0.703010 -0.677958 -0.669496 -0.635646 -0.605803 -0.573007 -0.550890 -0.539354 -0.505038 -0.473972 -0.447261 -0.442888 -0.436879 -0.431299 -0.420998 -0.413636 -0.402851 -0.399309 -0.386793 -0.378945 -0.370525 -0.355103 -0.348842 -0.344541 -0.340157 -0.330870 -0.324446 -0.322125 -0.314916 -0.305560 -0.290177 -0.268905 -0.254322 -0.226877 -0.205503 -0.195394 -0.179454 -0.049780 -0.043933 -0.019636 -0.018299 0.067088 0.068950 0.077235 0.081412 0.096998 0.103064 0.106840 0.119474 0.122752 0.124660 0.130267 0.132645 0.137414 0.142178 0.154198 0.158509 0.165822 0.176108 0.177620 0.188649 0.190873 0.192774 0.207185 0.210959 0.222566 0.225930 0.240357 0.248607 0.255119 0.263000 0.269077 0.277677 0.280483 0.295685 0.307527 0.312984 0.320520 0.327079 0.329700 0.345787 0.355603 0.359895 0.363975 0.370777 0.376882 0.379284 0.387862 0.399497 0.414217 0.418330 0.423205 0.424928 0.434473 0.444284 0.460613 0.467967 0.470905 0.484739 0.505019 0.523281 0.530054 0.545058 0.573201 0.582791 0.607093 0.610645 0.629100 0.655895 0.665102 0.670915 0.683489 0.705902 0.743292 0.747974 0.767997 0.791061 0.823398 0.830765 0.853332 0.864945 0.882419 0.890706 0.903787 0.923054 0.947714 0.958229 0.972083 0.992500 1.009033 1.020610 1.025910 1.052264 1.073180 1.084773 1.101813 1.112390 1.134695 1.144756 1.152579 1.162460 1.187279 1.214668 1.253101 1.257892 1.297098 1.303823 1.427035 1.458408 1.508508 1.559329 1.654580 5.888804 5.911431 5.946047 8.833459 22.276272 22.398868 22.503148 22.529295 22.560514 22.565894 22.608585 22.615591 22.642107 22.657042 22.665950 22.764562 31.480709 31.566096 41.555468 217.737417 137.016874 29.117971 22.046653 22.047320 15.959346 15.955820 15.956354 15.957330 15.957608 15.957504 15.957144 15.954912 15.955557 15.954889 15.956087 15.955208 21.398148 20.479347 20.497194 20.497523 2.382036 1.812139 2.046041 2.041540 2.187511 1.474631 1.651931 1.700582 1.802842 1.673134 1.508642 1.583231 1.578596 1.503223 1.320431 1.313050 1.319389 1.390954 1.214404 1.235989 1.307585 1.508470 1.365026 1.214547 1.570689 1.126470 1.189775 1.219870 1.377509 1.453999 1.487019 1.471568 1.377579 1.563060 1.662841 1.546588 1.766889 2.348462 1.340852 1.562494 1.955533 2.361383 1.692646 1.497437 1.572321 2.593504 2.108821 1.147642 1.655186 1.385639 1.589374 1.308276 1.422039 1.304362 1.274763 1.275981 1.151231 1.399736 1.213305 1.187007 1.234831 1.507466 1.326242 1.462689 1.349524 1.475600 1.266578 1.147393 1.312316 1.522907 1.580842 1.129156 1.388489 1.674831 1.350376 1.394559 1.665536 1.592194 1.392914 1.601493 1.569527 1.642436 1.657400 1.583230 1.700928 2.054692 1.697169 1.967788 2.077258 1.607066 1.872929 1.712373 1.870719 1.943572 1.846162 1.849264 1.921220 1.811055 2.250551 2.397952 1.815251 2.164661 2.477178 2.508683 1.825766 3.249672 1.760723 2.742817 2.499332 2.003190 2.148392 2.406819 2.864883 2.098544 2.208433 2.385266 2.424304 3.059495 2.607096 2.675297 2.403920 2.652925 2.866772 2.708948 2.647511 2.775118 2.784497 2.796543 2.921324 2.843421 3.008803 2.942899 2.800030 2.841862 2.917695 2.911641 2.975323 2.887409 2.784110 2.878990 2.832914 2.680146 2.730507 2.604817 2.906345 2.847038 2.830637 2.827444 2.899139 3.118950 2.655760 2.743475 2.755556 3.693026 2.937428 2.940843 4.342037 5.120253 16.516876 16.580645 16.512081 34.871669 57.408709 57.406491 57.407528 57.408686 57.410237 57.406903 57.381791 57.382837 57.392798 57.392610 57.394656 57.381850 80.073910 80.070062 105.846303 561.953425 1.105579880879D+03 PT2660.400S 2018-02-22T05:35:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O N 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 0.009530 -0.242282 -0.175378 -0.110633 -0.393363 -0.377273 -0.404814 -0.418805 0.538879 0.231079 -0.356560 -0.324559 -0.807578 -0.222316 -0.246810 -0.236271 0.231032 0.238291 0.233588 0.190720 0.230933 0.253621 0.224484 0.232790 0.238365 0.232253 0.265637 0.243146 0.254702 0.230834 0.236758 0.00000 -9.96692 -9.96248 -9.94888 -9.94616 -9.93473 -9.92906 -9.92152 -9.91728 -9.91682 -9.91438 -9.90199 -9.18427 -7.00990 -6.99647 -6.99596 -0.93933 -0.88541 -0.84839 -0.80093 -0.76080 -0.71562 -0.70301 -0.67796 -0.66950 -0.63565 -0.60580 -0.57301 -0.55089 -0.53935 -0.50504 -0.47397 -0.44726 -0.44289 -0.43688 -0.43130 -0.42100 -0.41364 -0.40285 -0.39931 -0.38679 -0.37895 -0.37053 -0.35510 -0.34884 -0.34454 -0.34016 -0.33087 -0.32445 -0.32213 -0.31492 -0.30556 -0.29018 -0.26891 -0.25432 -0.22688 -0.20550 -0.19539 -0.17945 -0.04978 -0.04393 -0.01964 -0.01830 0.06709 0.06895 0.07723 0.08141 0.09700 0.10306 0.10684 0.11947 0.12275 0.12466 0.13027 0.13264 0.13741 0.14218 0.15420 0.15851 0.16582 0.17611 0.17762 0.18865 0.19087 0.19277 0.20718 0.21096 0.22257 0.22593 0.24036 0.24861 0.25512 0.26300 0.26908 0.27768 0.28048 0.29569 0.30753 0.31298 0.32052 0.32708 0.32970 0.34579 0.35560 0.35990 0.36398 0.37078 0.37688 0.37928 0.38786 0.39950 0.41422 0.41833 0.42320 0.42493 0.43447 0.44428 0.46061 0.46797 0.47090 0.48474 0.50502 0.52328 0.53005 0.54506 0.57320 0.58279 0.60709 0.61065 0.62910 0.65589 0.66510 0.67092 0.68349 0.70590 0.74329 0.74797 0.76800 0.79106 0.82340 0.83077 0.85333 0.86495 0.88242 0.89071 0.90379 0.92305 0.94771 0.95823 0.97208 0.99250 1.00903 1.02061 1.02591 1.05226 1.07318 1.08477 1.10181 1.11239 1.13470 1.14476 1.15258 1.16246 1.18728 1.21467 1.25310 1.25789 1.29710 1.30382 1.42704 1.45841 1.50851 1.55933 1.65458 5.88880 5.91143 5.94605 8.83346 22.27627 22.39887 22.50315 22.52929 22.56051 22.56589 22.60859 22.61559 22.64211 22.65704 22.66595 22.76456 31.48071 31.56610 41.55547 217.73742 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 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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 0.74383 1.22402 0.97467 1.01015 1.08713 0.92938 1.80124 1.78395 1.80232 0.22731 0.22887 0.22786 0.90489 0.68290 0.91215 0.92412 0.61435 0.98019 1.13252 0.85921 0.97129 0.86402 1.23452 1.10064 1.04167 0.41516 0.37338 0.29870 1.15918 0.83106 0.81093 0.75807 0.91654 1.10672 1.04676 0.06305 0.26011 0.22010 1.15920 0.83114 0.82254 0.66957 0.97422 1.07118 1.03379 0.10143 0.25828 0.18888 1.17432 0.81416 0.73244 0.64266 0.88109 0.92590 0.82866 0.08961 0.19401 0.10997 1.17431 0.81419 0.73151 0.64304 0.87251 0.85813 0.90753 0.08265 0.13815 0.16639 1.17428 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0.23476 0.51553 0.25633 0.51484 0.25006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O N 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 -0.059343 -0.291119 -0.172504 -0.110220 -0.392808 -0.388398 -0.374973 -0.389676 0.535821 0.233219 -0.298280 -0.342708 -0.794672 -0.218814 -0.237636 -0.245170 0.222885 0.242223 0.235931 0.198673 0.233254 0.260706 0.229427 0.228179 0.244444 0.230171 0.269588 0.235084 0.253479 0.228137 0.235100 0.00000 -9.10088539e-01 1.36690838e+00 1.02850635e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3132 3.4743 2.6142 4.9250 -110.4574 -98.8485 -104.1986 4.7967 13.4671 1.8116 -5.9559 5.6530 0.3029 4.7967 13.4671 1.8116 -115.0305 68.3314 16.9290 5.4722 62.2213 57.4144 12.8967 17.5377 5.6085 -6.7801 -5335.5067 -1079.3169 -383.4539 90.2389 221.1642 -121.0805 -116.5687 -58.6844 -122.1248 -1038.2293 -1051.5266 -254.6344 -54.3565 -26.3851 -13.5932 0 -1110.1188755 4.863E-9 3.517E-5 -4.4280798,4.2028984,0.2251814,3.56623,10.0124949,1.3468575 C01 [X(C12H15Cl1N2O1)] -0.9100885 1.3669084 1.0285063 @ 0.000019301 -0.000076078 -0.000002476 -0.000045309 0.000036275 0.000099863 -0.000043204 0.000010579 -0.000050842 0.000037866 0.000013171 0.000047699 0.000010575 -0.000013233 0.000030504 0.000030576 0.000015140 -0.000010784 -0.000023010 0.000015401 -0.000012873 -0.000047287 0.000008133 -0.000042742 0.000076554 -0.000083038 0.000037520 0.000089972 -0.000031693 -0.000091362 -0.000042352 0.000160089 0.000010851 -0.000025635 0.000024306 -0.000002067 -0.000076116 -0.000007993 -0.000073574 -0.000000924 -0.000047081 -0.000004465 0.000024362 -0.000021174 0.000000565 -0.000024606 0.000004951 0.000000249 0.000002106 -0.000010471 0.000002920 -0.000007608 -0.000000416 -0.000009958 0.000003880 0.000006715 0.000003072 -0.000014554 -0.000001267 0.000004476 -0.000000213 -0.000002078 -0.000007026 -0.000017426 -0.000019122 -0.000005919 0.000007703 -0.000003993 0.000018913 0.000003807 -0.000007062 0.000008381 -0.000000359 0.000010209 0.000001241 0.000009917 -0.000001973 0.000023846 0.000019074 0.000010430 0.000006638 0.000017116 -0.000009751 0.000010655 0.000005569 0.000003284 0.000002443 0.000005420 0.000008870 0.000002746 0.000004805 0.000008870 0.000001504 223.5941999999999 AuxInfo=1/0/N:13,16,15,14,12,7,8,5,6,10,11,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s1s9;s9;s10;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000258328 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:13,16,15,14,12,7,8,5,6,10,11,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s1s9;s9;s10;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7736.inp" -scrdir="/scratch/" chk=000258328-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 000258328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 14 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 34.9688527 15.9949146 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 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 2 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 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| 0.000284 0.000078 0.060806 0.017031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.880838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.6185847959 198 456 198 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:13,16,15,14,12,7,8,5,6,10,11,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s1s9;s9;s10;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.769250 0.000000 3.143347 4.919787 0.000000 5.136629 2.325304 2.863656 0.000000 3.269979 3.983324 1.489343 2.475253 0.000000 4.537163 4.671759 1.475867 2.486628 2.457965 0.000000 3.994820 2.801314 2.482465 1.479496 1.537866 2.916969 0.000000 5.092218 3.705725 2.471472 1.472860 2.901494 1.548153 2.474748 0.000000 2.840010 6.282109 1.418014 4.280478 2.510811 2.491031 3.774187 3.763193 0.000000 6.417180 1.271578 4.189969 1.394698 3.603580 3.664793 2.488561 2.556952 5.591917 0.000000 1.834520 7.094736 2.493617 5.210132 3.179681 3.787781 4.379999 4.845838 1.427925 6.546292 0.000000 4.135052 7.160182 2.485176 5.151647 3.634712 2.917798 4.924067 4.421694 1.428520 6.371837 2.421824 0.000000 7.625239 2.443941 5.102066 2.501595 4.840007 4.172029 3.876654 2.974817 6.462147 1.530360 7.567855 7.015921 0.000000 2.767176 8.462272 3.787395 6.581207 4.505540 4.947880 5.772417 6.131358 2.485994 7.911495 1.405188 2.813960 8.889008 0.000000 4.631000 8.524323 3.780545 6.536298 4.845518 4.310465 6.201602 5.795931 2.481981 7.770616 2.801157 1.409777 8.422811 2.436928 0.000000 4.098776 9.110099 4.298191 7.160161 5.206394 5.166310 6.566939 6.541075 2.880323 8.458770 2.439722 2.448652 9.276038 1.414047 1.412262 0.000000 4.186756 3.895342 2.140057 2.775249 1.114286 2.732970 2.178139 3.314451 2.982960 3.613831 3.817697 3.775332 4.775721 5.001721 4.980098 5.499413 0.000000 2.562972 4.681635 2.128965 3.422145 1.099853 3.405813 2.168996 3.892002 2.655021 4.498853 2.807390 3.912345 5.832584 4.062974 4.904274 4.971392 1.794883 0.000000 4.847591 5.665520 2.114318 3.425776 3.408094 1.104136 3.898625 2.171271 2.632398 4.575331 3.897188 2.711702 4.857027 4.874645 3.974248 4.912971 3.744469 4.228437 0.000000 5.294693 4.632398 2.158046 2.798843 2.771001 1.116869 3.356293 2.181965 2.989450 3.684805 4.378147 3.080058 4.067094 5.438351 4.455012 5.477001 2.575016 3.771311 1.801767 0.000000 3.541011 3.488165 2.769257 2.124019 2.169277 3.351817 1.107954 2.781989 3.937375 3.162941 4.286258 5.220195 4.454355 5.678043 6.416792 6.619540 3.088786 2.463381 4.141527 4.057776 0.000000 4.620746 2.286473 3.445607 2.092955 2.193176 3.889905 1.102049 3.396015 4.652758 2.513107 5.159380 5.789588 4.037878 6.514680 7.034325 7.352559 2.487129 2.561831 4.924649 4.131985 1.802467 0.000000 6.165007 3.947973 3.419842 2.124110 3.885122 2.177068 3.421949 1.100796 4.615499 2.683469 5.797904 5.030796 2.485396 7.019652 6.392074 7.282445 4.104542 4.923838 2.522915 2.464700 3.787377 4.206036 0.000000 4.795858 4.295125 2.746278 2.119007 3.327155 2.169534 2.774697 1.109483 3.913090 3.225035 4.775280 4.707043 3.652710 6.050739 5.988751 6.579321 4.013489 4.131576 2.444703 3.086613 2.622494 3.765588 1.793041 0.000000 5.013606 6.909488 2.711092 4.943047 3.842667 2.585626 5.009929 4.121607 2.178187 6.038558 3.419254 1.094712 6.487947 3.908301 2.166581 3.433906 3.784033 4.373727 2.320570 2.449441 5.454151 5.865328 4.523426 4.587740 0.000000 7.812267 3.163634 4.998946 2.852856 4.905338 3.880006 4.259514 2.994920 6.257788 2.197882 7.491458 6.596080 1.105647 8.737071 7.979815 8.959875 4.682017 5.968383 4.485711 3.540330 4.959838 4.530842 2.302081 3.862104 5.929560 0.000000 8.510675 2.515198 6.085112 3.388505 5.659291 5.222061 4.620131 4.051761 7.453992 2.132971 8.533279 8.020217 1.099609 9.866444 9.426792 10.275694 5.505959 6.599240 5.940598 5.035437 5.215169 4.550621 3.578844 4.695547 7.478868 1.790016 0.000000 7.723474 3.190441 5.316359 2.821601 5.264678 4.321392 4.222089 2.932404 6.661872 2.198940 7.727749 7.233894 1.105220 9.045846 8.623313 9.452504 5.397910 6.240854 4.822169 4.438690 4.556437 4.546187 2.308709 3.321648 6.736808 1.790386 1.792162 0.000000 2.850882 9.139690 4.655840 7.340164 5.216240 5.901349 6.396638 6.975578 3.464819 8.669474 2.163307 3.907785 9.725699 1.094126 3.435955 2.186027 5.779331 4.598131 5.854767 6.447195 6.180979 7.069360 7.913936 6.799824 5.002253 9.651046 10.684412 9.860955 0.000000 5.725945 9.246531 4.653035 7.276490 5.736356 4.939661 7.082796 6.456047 3.464977 8.446179 3.896561 2.169448 8.964051 3.433710 1.095468 2.179138 5.743961 5.882288 4.494337 4.926402 7.366742 7.911173 6.913607 6.716634 2.483525 8.408182 9.959035 9.173016 4.349626 0.000000 4.941188 10.191724 5.392513 8.254470 6.272375 6.232828 7.643572 7.617726 3.974645 9.550424 3.430152 3.445431 10.356218 2.176659 2.187308 1.094353 6.534188 5.978373 5.921216 6.510377 7.674098 8.407777 8.335280 7.633877 4.342734 10.014981 11.356832 10.527018 2.518332 2.526226 0.000000 C12H15ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:13,16,15,14,12,7,8,5,6,10,11,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s1s9;s9;s10;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0318548 0.2417814 0.2076693 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= 8515 NPrTT= 42575 LenC2= 7645 LenP2D= 25054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.24D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1109.80867879775 -1109.03630302628 0.772375771468 -1109.73452646778 -0.698223441499 -1110.09735303261 -0.362826564829 -1110.10250463209 -0.005151599485 -1110.11707238985 -0.014567757756 -1110.11742659546 -0.000354205610 -1110.11834653696 -0.000919941499 -1110.11859031219 -0.000243775229 -1110.11864282924 -0.000052517052 -1110.11865113246 -0.000008303221 -1110.11886312558 -0.000211993120 -1110.11886325522 -0.000000129639 -1110.11886341238 -0.000000157160 -1110.11886352242 -0.000000110041 -1110.11886354121 -0.000000018788 -1110.11886354354 -0.000000002334 -1110.11886354360 -0.000000000060 -1110.11886354365 -0.000000000047 -1110.11886354366 -0.000000000014 -1110.11886354 20 1.105579891678e+03 -4.985433200017e+03 1.580115860000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023988. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 3.77D+02 1.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 9.74D+01 1.62D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 3.83D-01 6.79D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.33D-04 9.18D-04. 60 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 2.65D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 2.28D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 8.27D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.512 -9.479 155.710 1.357 1.615 93.866 357.706 -27.608 306.306 12.445 5.445 162.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.800S 2018-02-22T05:43:45.000+01:00 -100.70526 -18.72400 -14.03099 -14.02333 -9.99653 -9.96692 -9.96248 -9.94889 -9.94616 -9.93473 -9.92907 -9.92152 -9.91728 -9.91682 -9.91438 -9.90199 -9.18427 -7.00990 -6.99647 -6.99596 -0.93934 -0.88541 -0.84839 -0.80093 -0.76080 -0.71562 -0.70301 -0.67796 -0.66949 -0.63565 -0.60580 -0.57301 -0.55089 -0.53935 -0.50504 -0.47397 -0.44726 -0.44289 -0.43688 -0.43130 -0.42100 -0.41364 -0.40285 -0.39931 -0.38679 -0.37894 -0.37052 -0.35510 -0.34884 -0.34454 -0.34016 -0.33087 -0.32445 -0.32212 -0.31492 -0.30556 -0.29017 -0.26891 -0.25432 -0.22687 -0.20551 -0.19540 -0.17945 -0.04977 -0.04393 -0.01963 -0.01830 0.06708 0.06895 0.07724 0.08141 0.09700 0.10307 0.10683 0.11947 0.12275 0.12466 0.13027 0.13264 0.13741 0.14217 0.15420 0.15851 0.16582 0.17611 0.17762 0.18864 0.19088 0.19277 0.20718 0.21096 0.22257 0.22593 0.24035 0.24862 0.25511 0.26299 0.26910 0.27767 0.28050 0.29569 0.30752 0.31299 0.32055 0.32709 0.32970 0.34580 0.35560 0.35990 0.36395 0.37076 0.37688 0.37928 0.38786 0.39944 0.41422 0.41834 0.42320 0.42493 0.43448 0.44430 0.46061 0.46797 0.47091 0.48474 0.50501 0.52328 0.53005 0.54507 0.57320 0.58279 0.60710 0.61065 0.62912 0.65590 0.66511 0.67092 0.68348 0.70591 0.74330 0.74794 0.76803 0.79104 0.82341 0.83079 0.85332 0.86494 0.88241 0.89071 0.90378 0.92306 0.94771 0.95824 0.97205 0.99250 1.00904 1.02061 1.02589 1.05228 1.07318 1.08477 1.10181 1.11239 1.13470 1.14473 1.15258 1.16246 1.18727 1.21467 1.25311 1.25789 1.29710 1.30382 1.42703 1.45840 1.50850 1.55934 1.65456 5.88880 5.91143 5.94602 8.83345 22.27627 22.39887 22.50315 22.52930 22.56051 22.56589 22.60858 22.61559 22.64211 22.65704 22.66595 22.76456 31.48071 31.56610 41.55546 217.73741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O N 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 -0.059360 -0.291092 -0.172600 -0.110280 -0.392661 -0.388420 -0.374912 -0.389739 0.535889 0.233231 -0.298175 -0.342723 -0.794643 -0.218888 -0.237608 -0.245195 0.222837 0.242212 0.235922 0.198681 0.233228 0.260683 0.229451 0.228187 0.244417 0.230173 0.269572 0.235077 0.253496 0.228124 0.235115 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 N N C C C C C C C C C C C C -0.059360 -0.291092 -0.172600 -0.110280 0.072389 0.046183 0.118999 0.067900 0.535889 0.233231 -0.298175 -0.098306 -0.059822 0.034608 -0.009484 -0.010080 0.00000 8.14992917e-01 -1.65034843e+00 6.05228354e-01 2.21511509e+02 -9.47934278e+00 1.55710004e+02 1.35686471e+00 1.61477638e+00 9.38661725e+01 -10.1731 -0.0014 -0.0006 0.0003 2.1932 4.9495 30.6149 55.5957 72.9197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6023 55.5511 72.9141 78.9815 108.5299 148.5468 172.9315 215.3380 220.6456 229.8186 290.5359 304.3609 308.2324 365.4387 401.9355 428.2158 444.8845 458.4022 485.7298 499.4225 548.0519 566.4755 573.4513 617.0209 654.5938 699.7362 712.1381 728.2344 753.0338 841.9182 846.7096 900.8099 927.2249 934.0023 966.8055 971.5337 992.0686 1008.4424 1028.2714 1035.6830 1047.9115 1058.1709 1061.1302 1110.0393 1120.4731 1150.6820 1172.2154 1202.8125 1206.6421 1227.3890 1250.2374 1262.2810 1281.3608 1334.9260 1343.7270 1351.0723 1363.2793 1367.3950 1374.2460 1374.8562 1420.1837 1427.9055 1449.8765 1457.7838 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