Gaussian 09 GINC-KIMIK2033 CBGUSER 000222642 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.5917999999998 0 1 AuxInfo=1/0/N:18,19,16,17,10,13,20,15,9,14,11,12,1,8,7,6,4,3,5,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:33ClOOO1O1O1NNCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s4s7;s3s5s9;s2s11;s6s8s10;s2;s15;s15;s16;s17;s1s18s19;s9;s10;s10;s7;s13;s13;s16;s17;s8;s8;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32384.inp" -scrdir="/scratch/" chk=000222642.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 000222642 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 15 15 16 16 17 17 18 18 19 19 20 13 15 12 31 11 12 14 9 11 24 14 29 30 10 12 21 14 22 23 13 25 26 16 17 18 27 19 28 20 32 20 33 1.7212 1.4527 1.386 1.3663 0.9983 1.2128 1.2056 1.2164 1.4734 1.3962 1.0242 1.3943 1.0116 1.008 1.5344 1.536 1.1356 1.522 1.118 1.1102 1.5303 1.1074 1.1054 1.398 1.41 1.4 1.0859 1.3907 1.088 1.3953 1.0919 1.4029 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 9 9 11 14 14 29 7 7 7 10 10 12 9 9 9 14 14 22 4 4 7 3 3 5 2 2 2 11 11 25 6 6 8 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 31 11 24 24 29 30 30 10 12 21 12 21 21 14 22 23 22 23 23 7 13 13 5 9 9 11 25 26 25 26 26 8 10 10 16 17 17 18 27 27 19 28 28 20 32 32 20 33 33 18 19 19 117.8311 113.2124 121.0178 117.0435 121.1149 118.6459 123.4181 115.5763 111.9415 107.0352 109.6777 108.2677 110.3555 109.4733 112.7724 109.4316 111.6482 107.0202 110.5981 104.9616 123.0427 122.6915 114.2614 121.5334 109.0712 129.3929 104.0396 109.8185 109.9593 110.3465 111.8947 110.5908 120.3525 122.669 116.8658 125.3676 112.0914 122.541 118.3153 122.1245 119.5602 118.5247 120.0687 121.4065 119.4262 120.0979 120.4759 119.207 120.5114 120.2816 119.1574 118.8567 121.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 31 31 11 11 11 24 24 24 9 9 24 24 29 29 30 30 7 7 7 12 12 12 21 21 21 7 7 10 10 21 21 9 9 22 22 23 23 4 4 4 7 7 7 2 2 17 17 2 2 16 16 15 15 27 27 15 15 28 28 16 16 32 32 17 17 33 33 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 15 15 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 25 26 16 17 5 9 10 12 21 10 12 21 4 13 4 13 6 10 6 10 14 22 23 14 22 23 14 22 23 3 5 3 5 3 5 6 8 6 8 6 8 2 25 26 2 25 26 18 27 18 27 19 28 19 28 20 32 20 32 20 33 20 33 1 19 1 19 1 18 1 18 178.0155 59.9106 -62.0004 0.4029 -179.5997 0.5142 179.9849 113.8149 -127.7037 -9.0272 -55.9039 62.5774 -178.7461 12.3222 -168.4337 -178.3784 0.8657 7.7036 -176.0526 169.4718 -14.2844 -71.1468 169.8589 54.1017 171.1059 52.1116 -63.6456 51.3099 -67.6844 176.5585 135.5276 -45.0562 -103.6294 75.7869 16.7185 -163.8652 -107.2546 76.596 13.1324 -163.0169 126.9287 -49.2206 -143.6062 -25.8656 97.7272 37.1468 154.8873 -81.5199 179.9958 -0.0527 -0.0013 179.9501 -179.9805 -0.0899 0.0169 179.9076 -0.0073 179.9851 -179.96 0.0324 -0.0234 179.9765 -179.9126 0.0873 -179.9974 0.0003 0.0102 -179.9921 -179.9868 0.0155 0.0133 -179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9478 LenP2D= 30195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.94D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00251 0.00284 0.00431 0.00755 0.00899 0.01151 0.01654 0.01882 0.02018 0.02036 0.02076 0.02086 0.02104 0.02118 0.02123 0.02128 0.02150 0.02180 0.02212 0.02786 0.03726 0.04044 0.04164 0.04398 0.04985 0.05199 0.05917 0.06547 0.06953 0.07621 0.10019 0.11329 0.13693 0.14002 0.15196 0.15478 0.15940 0.15997 0.16005 0.16014 0.16061 0.16104 0.17458 0.19146 0.20866 0.22033 0.22664 0.23442 0.23849 0.23919 0.24389 0.24781 0.25014 0.25214 0.25489 0.26561 0.27037 0.27606 0.28490 0.29230 0.30521 0.30706 0.31728 0.32240 0.32702 0.32820 0.33112 0.34577 0.34624 0.34797 0.35073 0.35336 0.36322 0.39958 0.41126 0.41731 0.41923 0.43968 0.45052 0.45701 0.45835 0.46059 0.46262 0.46679 0.47503 0.48095 0.49395 0.50584 0.53184 0.87552 0.97636 1.00550 RFO step: Lambda=-1.21806805D-07. 1 2 3 0.00193332 0.00000181 0.00000000 0.00000083 0.00000017 0.00000017 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 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 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 3.44447 2.77146 2.66479 2.63631 1.88059 2.38913 2.35590 2.39114 2.77196 2.61760 1.93927 2.60985 1.92744 1.93069 2.93458 2.91402 2.08901 2.91303 2.08201 2.09562 2.89354 2.09226 2.09385 2.67450 2.67477 2.67264 2.06646 2.66145 2.06714 2.65634 2.06675 2.66615 2.06652 2.05977 1.92039 2.10686 2.08968 2.02939 2.06263 2.11923 2.10100 1.96688 1.91247 1.88128 1.91944 1.91889 1.86157 2.04455 1.89775 1.92044 1.84669 1.88486 1.86011 2.16630 2.10262 2.01424 2.15297 1.92346 2.20671 1.90738 1.93908 1.93435 1.89885 1.88246 1.90052 2.14028 2.10261 2.04010 2.16359 2.01498 2.10461 2.08462 2.12427 2.07430 2.09333 2.08319 2.10666 2.08436 2.09671 2.10211 2.07834 2.10160 2.10325 2.08242 2.07966 2.12110 -3.09702 1.09071 -1.02476 -0.01141 3.13241 0.01708 -3.13499 2.73511 -1.40479 0.61456 -0.77670 1.36658 -2.89725 -0.20098 2.94760 -2.98457 0.16401 0.02186 -3.14097 -3.09237 0.02799 -1.21793 2.97419 0.94300 2.92589 0.83482 -1.19638 0.88113 -1.20994 3.04205 2.96566 -0.18682 -1.14635 1.98436 0.93381 -2.21867 -2.66387 0.49847 -0.54593 2.61641 1.44044 -1.68040 -3.05883 -0.93884 1.12009 0.07605 2.19603 -2.02822 -3.14130 0.00039 -0.00205 3.13964 3.14100 -0.00158 0.00155 -3.14103 0.00113 -3.14017 -3.14056 0.00133 -0.00013 3.14115 -3.14072 0.00056 3.14158 0.00029 -0.00032 3.14158 3.14111 -0.00079 -0.00018 3.14111 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00005 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00004 -0.00001 -0.00005 0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 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 -0.00001 0.00000 0.00001 0.00001 0.00006 -0.00001 0.00003 -0.00003 -0.00006 0.00006 0.00008 0.00007 -0.00005 -0.00011 0.00012 -0.00001 0.00007 -0.00007 -0.00004 -0.00010 -0.00002 0.00002 -0.00001 0.00000 -0.00007 0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00008 0.00009 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00024 0.00022 0.00009 0.00012 0.00111 0.00121 0.00115 0.00138 0.00148 0.00142 0.00022 0.00023 -0.00004 -0.00002 -0.00013 -0.00007 0.00010 0.00015 -0.00006 -0.00004 0.00004 -0.00015 -0.00013 -0.00005 -0.00003 -0.00001 0.00007 0.00030 0.00033 0.00032 0.00035 0.00024 0.00027 -0.00085 -0.00091 -0.00085 -0.00090 -0.00101 -0.00106 0.00037 0.00035 0.00037 0.00035 0.00033 0.00035 0.00000 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00019 0.00000 0.00005 -0.00006 0.00001 -0.00005 0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00007 0.00001 -0.00013 0.00001 0.00005 0.00005 0.00000 -0.00005 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00023 0.00013 -0.00006 -0.00001 -0.00002 0.00000 -0.00013 0.00012 0.00000 0.00004 0.00015 0.00008 -0.00021 -0.00006 0.00004 0.00002 0.00003 -0.00012 0.00009 -0.00008 0.00012 -0.00002 -0.00010 -0.00005 -0.00009 0.00015 -0.00011 0.00014 0.00009 -0.00009 0.00001 -0.00004 -0.00001 -0.00010 0.00011 0.00015 -0.00009 -0.00006 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00006 -0.00003 -0.00003 0.00006 0.00002 -0.00008 0.00150 0.00159 0.00149 -0.00229 -0.00201 0.00013 0.00009 -0.00192 -0.00178 -0.00176 -0.00221 -0.00208 -0.00205 -0.00011 -0.00040 0.00017 -0.00011 -0.00040 0.00022 0.00025 0.00087 0.00009 0.00020 0.00026 -0.00002 0.00009 0.00015 0.00013 0.00024 0.00030 0.00133 0.00129 0.00142 0.00137 0.00118 0.00113 -0.00014 -0.00075 -0.00018 -0.00079 -0.00028 -0.00089 -0.00028 -0.00024 -0.00033 -0.00001 0.00003 -0.00006 0.00014 0.00015 -0.00016 -0.00015 -0.00015 -0.00015 0.00012 0.00013 0.00011 -0.00002 0.00010 -0.00003 -0.00004 -0.00002 -0.00004 -0.00003 -0.00017 -0.00003 -0.00004 0.00011 0.00014 -0.00001 0.00012 -0.00003 -0.00020 0.00000 0.00003 -0.00005 0.00000 -0.00006 0.00002 -0.00006 -0.00006 -0.00004 0.00001 -0.00007 -0.00001 -0.00008 -0.00002 -0.00012 0.00000 0.00006 0.00007 0.00001 -0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00021 0.00013 -0.00005 0.00000 0.00004 -0.00002 -0.00010 0.00009 -0.00005 0.00010 0.00022 0.00015 -0.00026 -0.00017 0.00016 0.00001 0.00010 -0.00019 0.00004 -0.00017 0.00011 0.00000 -0.00011 -0.00006 -0.00016 0.00022 -0.00015 0.00014 0.00009 -0.00010 0.00004 -0.00004 -0.00002 -0.00018 0.00021 0.00014 -0.00010 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00006 0.00000 -0.00006 0.00148 0.00161 0.00150 -0.00206 -0.00179 0.00022 0.00021 -0.00081 -0.00058 -0.00060 -0.00083 -0.00060 -0.00063 0.00010 -0.00016 0.00014 -0.00013 -0.00052 0.00015 0.00035 0.00102 0.00003 0.00016 0.00030 -0.00018 -0.00004 0.00010 0.00009 0.00023 0.00037 0.00163 0.00162 0.00174 0.00173 0.00141 0.00140 -0.00099 -0.00166 -0.00103 -0.00169 -0.00129 -0.00195 0.00009 0.00011 0.00004 0.00034 0.00037 0.00030 0.00014 0.00016 -0.00014 -0.00012 -0.00014 -0.00011 0.00011 0.00015 0.00009 -0.00002 0.00008 -0.00003 -0.00004 0.00000 -0.00007 -0.00003 -0.00014 -0.00002 -0.00003 0.00009 0.00011 -0.00001 0.00007 -0.00005 3.44428 2.77146 2.66482 2.63625 1.88059 2.38907 2.35592 2.39108 2.77190 2.61755 1.93928 2.60978 1.92743 1.93061 2.93456 2.91390 2.08901 2.91309 2.08208 2.09562 2.89349 2.09229 2.09386 2.67452 2.67477 2.67262 2.06641 2.66144 2.06714 2.65633 2.06676 2.66615 2.06653 2.05998 1.92052 2.10681 2.08968 2.02943 2.06261 2.11914 2.10109 1.96683 1.91256 1.88150 1.91959 1.91863 1.86141 2.04471 1.89776 1.92054 1.84650 1.88491 1.85994 2.16641 2.10262 2.01414 2.15291 1.92330 2.20693 1.90723 1.93922 1.93444 1.89876 1.88250 1.90048 2.14026 2.10243 2.04031 2.16373 2.01488 2.10457 2.08465 2.12427 2.07427 2.09333 2.08321 2.10664 2.08439 2.09669 2.10210 2.07840 2.10157 2.10322 2.08249 2.07967 2.12103 -3.09554 1.09232 -1.02326 -0.01346 3.13063 0.01730 -3.13478 2.73430 -1.40537 0.61396 -0.77754 1.36597 -2.89788 -0.20088 2.94744 -2.98444 0.16388 0.02134 -3.14082 -3.09202 0.02901 -1.21790 2.97435 0.94330 2.92571 0.83478 -1.19628 0.88122 -1.20971 3.04242 2.96729 -0.18520 -1.14461 1.98608 0.93522 -2.21727 -2.66486 0.49682 -0.54696 2.61473 1.43915 -1.68236 -3.05874 -0.93873 1.12013 0.07640 2.19640 -2.02792 -3.14116 0.00054 -0.00219 3.13952 3.14085 -0.00169 0.00167 -3.14088 0.00121 -3.14019 -3.14049 0.00130 -0.00017 3.14115 -3.14079 0.00053 3.14144 0.00027 -0.00034 -3.14151 3.14122 -0.00080 -0.00010 3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000018 0.006926 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.757362e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 15 15 16 16 17 17 18 18 19 19 20 13 15 12 31 11 12 14 9 11 24 14 29 30 10 12 21 14 22 23 13 25 26 16 17 18 27 19 28 20 32 20 33 1.8227 1.4666 1.4101 1.3951 0.9952 1.2643 1.2467 1.2653 1.4669 1.3852 1.0262 1.3811 1.02 1.0217 1.5529 1.542 1.1055 1.5415 1.1018 1.109 1.5312 1.1072 1.108 1.4153 1.4154 1.4143 1.0935 1.4084 1.0939 1.4057 1.0937 1.4109 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 12 9 9 11 14 14 29 7 7 7 10 10 12 9 9 9 14 14 22 4 4 7 3 3 5 2 2 2 11 11 25 6 6 8 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 31 11 24 24 29 30 30 10 12 21 12 21 21 14 22 23 22 23 23 7 13 13 5 9 9 11 25 26 25 26 26 8 10 10 16 17 17 18 27 27 19 28 28 20 32 32 20 33 33 18 19 19 118.0159 110.03 120.7144 119.7299 116.2755 118.1798 121.4231 120.3783 112.6942 109.5762 107.7891 109.9756 109.9444 106.6604 117.1442 108.7333 110.033 105.8073 107.9948 106.5762 124.1198 120.4714 115.4076 123.3558 110.2062 126.4349 109.2848 111.1011 110.8302 108.7964 107.8568 108.8917 122.6289 120.4705 116.8894 123.9645 115.4499 120.5855 119.4399 121.7117 118.8485 119.9392 119.3581 120.7027 119.4253 120.1327 120.442 119.0802 120.4127 120.5071 119.3141 119.156 121.5299 -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 = 0.0001|-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 = 0.0001|-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 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 15 15 15 13 13 31 31 11 11 11 24 24 24 9 9 24 24 29 29 30 30 7 7 7 12 12 12 21 21 21 7 7 10 10 21 21 9 9 22 22 23 23 4 4 4 7 7 7 2 2 17 17 2 2 16 16 15 15 27 27 15 15 28 28 16 16 32 32 17 17 33 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 15 15 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 25 26 16 17 5 9 10 12 21 10 12 21 4 13 4 13 6 10 6 10 14 22 23 14 22 23 14 22 23 3 5 3 5 3 5 6 8 6 8 6 8 2 25 26 2 25 26 18 27 18 27 19 28 19 28 20 32 20 32 20 33 20 33 1 19 1 19 1 18 1 -177.4464 62.493 -58.7145 -0.6537 179.4741 0.9788 -179.6218 156.7104 -80.4888 35.2117 -44.5018 78.299 -166.0005 -11.5155 168.885 -171.0035 9.397 1.2524 -179.9644 -177.1798 1.6035 -69.7821 170.4087 54.0298 167.6409 47.8316 -68.5473 50.485 -69.3242 174.2969 169.9196 -10.704 -65.6812 113.6952 53.5033 -127.1202 -152.6285 28.5605 -31.2795 149.9094 82.531 -96.2801 -175.2578 -53.7918 64.1763 4.3575 125.8235 -116.2084 -179.9834 0.0222 -0.1175 179.8881 179.9659 -0.0907 0.0891 -179.9676 0.0645 -179.9182 -179.9409 0.0763 -0.0075 179.9748 -179.9501 0.0321 179.9991 0.0167 -0.0182 -180.0006 179.9721 -0.0454 -0.0102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.5917999999998 AuxInfo=1/0/N:18,19,16,17,10,13,20,15,9,14,11,12,1,8,7,6,4,3,5,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:33ClOOO1O1O1NNCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s4s7;s3s5s9;s2s11;s6s8s10;s2;s15;s15;s16;s17;s1s18s19;s9;s10;s10;s7;s13;s13;s16;s17;s8;s8;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.848538 0.000000 11.709665 6.070916 0.000000 9.072819 3.432732 4.363402 0.000000 10.192093 5.081005 2.245685 4.770273 0.000000 10.458875 5.413957 5.001220 4.563096 5.519432 0.000000 8.361392 2.603942 3.475083 2.294993 2.909753 4.189628 0.000000 8.195055 3.378949 5.472998 3.848148 5.212732 2.266634 3.126853 0.000000 9.671261 3.955914 2.365898 2.837978 2.482633 3.405345 1.473442 3.205175 0.000000 9.707304 4.353941 3.278022 3.939241 3.172487 2.407248 2.492968 2.485636 1.534376 0.000000 8.118375 2.351722 4.349226 1.212784 4.165588 4.596696 1.396247 3.405829 2.498160 3.533411 0.000000 10.434258 4.927399 1.366253 3.938347 1.205620 4.639483 2.420028 4.608988 1.536038 2.488226 3.566985 0.000000 6.750316 1.452681 5.720908 2.411926 5.115396 5.667654 2.459094 3.977695 3.839938 4.667486 1.530277 4.788152 0.000000 9.467478 4.313612 4.511500 3.907808 4.629607 1.216409 3.122240 1.394256 2.545325 1.522005 3.676145 3.863636 4.674907 0.000000 4.469835 1.386044 7.391921 4.685805 6.205711 6.539778 3.954411 4.353934 5.307976 5.586837 3.667335 6.199446 2.431348 5.463215 0.000000 3.993528 2.473576 8.331920 5.234375 7.215698 7.705297 4.935689 5.562335 6.362671 6.824199 4.364739 7.209652 2.877082 6.675648 1.397980 0.000000 3.985817 2.319336 7.915351 5.715527 6.524843 6.643979 4.604592 4.404681 5.786933 5.722785 4.648211 6.636408 3.666836 5.572090 1.410031 2.462348 0.000000 2.692492 3.713068 9.632835 6.624043 8.370826 8.817603 6.237778 6.600067 7.648021 7.989061 5.748714 8.460307 4.274593 7.797945 2.402301 1.400010 2.820838 0.000000 2.694684 3.607934 9.269572 7.001557 7.780159 7.906324 5.974082 5.659204 7.171921 7.070495 5.959063 7.973279 4.833056 6.876328 2.407310 2.826462 1.390718 2.447252 0.000000 1.721157 4.128366 10.031443 7.371648 8.601216 8.888800 6.654613 6.623585 7.977350 8.077139 6.401281 8.776220 5.056103 7.866781 2.748679 2.413813 2.409652 1.395337 1.402928 0.000000 10.331085 4.504749 2.395817 2.398424 3.333416 3.292858 2.141813 3.527597 1.135564 2.203627 2.584599 2.193601 4.095281 2.752783 5.889736 6.825692 6.514451 8.167034 7.902967 8.617508 0.000000 10.777937 5.466500 3.067777 4.718081 3.378061 2.517641 3.442725 3.373407 2.178410 1.117955 4.480258 2.655519 5.716741 2.135985 6.699651 7.937913 6.792566 9.101851 8.121576 9.164775 2.586224 0.000000 9.174835 4.216260 3.829361 4.617448 3.037930 3.163561 2.738882 2.720966 2.200866 1.110235 3.949678 2.781869 4.819154 2.176715 5.299274 6.615771 5.214519 7.671191 6.502843 7.606124 3.140439 1.767294 0.000000 7.720257 2.290354 3.994743 3.205627 2.801965 4.685174 1.024194 3.327390 2.142959 2.777499 2.115757 2.731824 2.606398 3.512197 3.484568 4.570090 3.952548 5.770078 5.291108 6.049668 3.052051 3.760486 2.595810 0.000000 6.718968 2.104182 6.519531 2.611413 6.135849 5.940923 3.359685 4.267370 4.606183 5.357566 2.178682 5.695448 1.107442 5.085747 2.726577 2.835131 4.019055 4.175165 5.044960 5.088199 4.661929 6.395438 5.612634 3.630700 0.000000 6.745955 2.104399 5.922654 3.020337 5.152368 6.617472 2.935739 4.978938 4.354495 5.353309 2.196646 5.000272 1.105406 5.587086 2.742672 2.860194 4.033551 4.202519 5.064893 5.113421 4.662840 6.362827 5.424986 2.933126 1.819179 0.000000 4.846343 2.785684 8.214075 4.839374 7.292607 7.908152 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97427 1.01005 1.08676 0.92536 1.78641 1.80231 1.80036 0.22803 0.22749 0.22719 0.72266 0.91659 0.89683 0.58816 0.95483 0.88855 1.13226 0.85940 0.93703 0.90701 1.08554 1.27595 1.09478 0.31751 0.43986 0.27222 1.13233 0.85941 0.95407 0.87041 1.10662 1.18941 1.16796 0.31673 0.40060 0.39953 1.13244 0.85924 0.97262 0.83635 1.25719 1.11699 1.03926 0.36279 0.28510 0.33514 1.13246 0.85921 0.97577 0.82343 1.19579 1.09849 1.11701 0.39907 0.20401 0.39406 1.13243 0.85926 0.97228 0.82825 1.19063 1.15787 1.06547 0.32398 0.31798 0.35759 1.15916 0.83116 0.82233 0.72086 0.94708 1.02139 1.14215 0.13454 0.20428 0.41334 1.15915 0.83124 0.82930 0.72760 0.96851 1.04380 1.12962 0.16701 0.29394 0.47294 1.17432 0.81410 0.73099 0.61248 0.78123 0.92454 0.89939 0.01500 0.13878 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0.21861 0.51377 0.23052 0.49390 0.17723 0.49410 0.16417 0.46890 0.14694 0.51245 0.23016 0.51241 0.22801 2.9439 -2.5330 1.2115 4.0682 -136.7170 -133.9657 -121.3514 21.8996 -2.3513 0.4313 -6.0390 -3.2877 9.3267 21.8996 -2.3513 0.4313 -86.2961 -50.5484 96.3051 16.1618 -104.6533 137.4687 1.1846 -51.2157 24.1825 15.1539 -9425.5308 -1065.4404 -1705.6106 566.5651 688.9373 9.9187 70.9241 769.9919 61.7559 -1778.9619 -1826.8984 -457.1704 42.1074 248.8884 114.3234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.5917999999998 AuxInfo=1/0/N:18,19,16,17,10,13,20,15,9,14,11,12,1,8,7,6,4,3,5,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:33ClOOO1O1O1NNCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s4s7;s3s5s9;s2s11;s6s8s10;s2;s15;s15;s16;s17;s1s18s19;s9;s10;s10;s7;s13;s13;s16;s17;s8;s8;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030252 0.000000 11.841337 6.074478 0.000000 9.334088 3.628786 4.320583 0.000000 9.818622 4.447399 2.326596 3.720496 0.000000 11.762110 6.421424 4.994155 6.000718 5.933036 0.000000 8.617310 2.615182 3.676173 2.341305 2.808322 4.474261 0.000000 10.031330 4.584095 5.061992 4.270876 5.335717 2.322273 2.979625 0.000000 10.022778 4.064064 2.410429 2.860922 2.493112 3.759949 1.466858 2.949612 0.000000 10.523627 4.819721 2.965688 4.296525 3.496487 2.440398 2.514139 2.491852 1.552913 0.000000 8.342273 2.445153 4.366665 1.264271 3.333230 5.589948 1.385173 3.785642 2.479102 3.781158 0.000000 10.448588 4.711190 1.395073 3.428631 1.246691 4.903767 2.458721 4.467830 1.542032 2.534859 3.193566 0.000000 6.908186 1.466595 5.717646 2.430291 4.234046 6.670536 2.466433 4.696273 3.836397 4.963221 1.531197 4.429537 0.000000 10.767390 5.230980 4.301874 4.798463 4.933008 1.265337 3.224032 1.381073 2.640469 1.541511 4.329335 3.951058 5.414895 0.000000 4.623264 1.410144 7.393180 4.860629 5.589366 7.614693 4.018083 5.777981 5.454213 6.126776 3.764961 6.009299 2.466223 6.477788 0.000000 4.112975 2.494297 8.307676 5.274920 6.436608 8.830983 5.009174 6.853552 6.457435 7.311537 4.403985 6.934399 2.892282 7.657455 1.415286 0.000000 4.107058 2.389008 7.987352 6.017072 6.193636 7.739459 4.728216 6.142004 6.064787 6.431560 4.825645 6.621205 3.734772 6.727787 1.415429 2.458670 0.000000 2.794127 3.763735 9.623405 6.685146 7.667229 9.998727 6.347762 8.059704 7.794231 8.559518 5.812304 8.237544 4.305913 8.870008 2.443547 1.414298 2.830661 0.000000 2.796186 3.693310 9.344427 7.281490 7.461349 9.045530 6.125190 7.460505 7.468463 7.817627 6.134755 7.972137 4.909342 8.077418 2.444743 2.838456 1.408380 2.457779 0.000000 1.822737 4.207960 10.069055 7.548644 8.100244 10.077945 6.800265 8.307471 8.214469 8.762678 6.529803 8.675700 5.118492 9.037234 2.800528 2.435069 2.430145 1.405673 1.410865 0.000000 10.667694 4.638524 2.581808 2.504621 3.188495 3.891386 2.089144 2.975761 1.105458 2.191968 2.605452 2.139472 4.113344 2.842832 6.048183 6.915204 6.803966 8.298730 8.202279 8.846010 0.000000 11.550567 5.844572 2.543801 4.946024 3.737179 2.550234 3.437843 3.314058 2.173562 1.101754 4.619605 2.660998 5.902387 2.124947 7.159451 8.326714 7.459816 9.585179 8.838753 9.794211 2.572696 0.000000 9.982053 4.610061 3.474052 4.875189 3.493461 2.895190 2.739382 3.034387 2.195716 1.108952 4.119012 2.851477 5.053063 2.159222 5.791647 7.075278 5.884174 8.227135 7.225238 8.275548 3.107319 1.772222 0.000000 7.900765 2.110556 4.225343 3.215625 3.007367 4.670286 1.026218 3.284970 2.167441 2.766885 2.056789 2.931240 2.545708 3.480078 3.414469 4.585145 3.902028 5.828628 5.305241 6.107929 3.012427 3.759116 2.571870 0.000000 6.907305 2.132112 6.522484 2.707900 5.243514 7.043083 3.218811 4.877401 4.540303 5.617957 2.159368 5.311041 1.107175 5.816536 2.795978 2.890322 4.110097 4.242653 5.149428 5.183958 4.619459 6.578509 5.809948 3.398355 0.000000 6.858567 2.129394 5.902718 2.758437 4.171880 7.555822 3.149742 5.693326 4.382837 5.643841 2.147733 4.622722 1.108020 6.293138 2.765620 2.843895 4.083690 4.192709 5.113514 5.138321 4.669888 6.495353 5.696935 3.217797 1.802208 0.000000 4.959390 2.788197 8.162059 4.755217 6.364067 9.010364 4.982525 6.943113 6.392076 7.425259 4.104625 6.835277 2.591741 7.792434 2.196783 1.093524 3.458741 2.165285 3.931815 3.419341 6.702210 8.403531 7.337906 4.773235 2.397614 2.350202 0.000000 4.976314 2.577620 7.530578 6.082608 5.880056 6.966247 4.422268 5.597112 5.622860 5.757912 4.831929 6.216479 4.041217 6.039073 2.172138 3.443168 1.093881 3.924432 2.180211 3.429401 6.452345 6.763176 5.098982 3.485701 4.540737 4.525591 4.357394 0.000000 10.374600 5.243058 5.999488 5.002357 6.352510 2.550537 3.924653 1.019956 3.950074 3.424005 4.587452 5.471509 5.373491 2.068357 6.325397 7.350632 6.635248 8.493244 7.878814 8.710258 3.860016 4.141385 3.927740 4.191686 5.382926 6.421663 7.451057 6.106937 0.000000 9.267183 3.672448 4.923409 3.423215 4.836151 3.238942 2.209856 1.021675 2.593051 2.659094 2.843696 4.112592 3.687413 2.102962 4.904203 5.915256 5.421469 7.164287 6.758879 7.509998 2.658577 3.625321 3.138610 2.577428 3.862276 4.698370 5.951105 5.004827 1.771465 0.000000 12.217478 6.634203 0.995167 4.940512 2.423800 5.903459 4.414934 6.031236 3.289476 3.857684 5.012878 1.971707 6.268239 5.251675 7.887168 8.749998 8.473988 10.030652 9.787092 10.480666 3.507185 3.390571 4.207997 4.882278 7.132246 6.297857 8.591548 8.044566 6.980739 5.855635 0.000000 2.924545 4.665231 10.399082 7.235991 8.429059 10.946750 7.182456 8.935846 8.624898 9.484783 6.496776 9.028741 4.966589 9.795805 3.437375 2.179302 3.924318 1.093678 3.446762 2.174833 9.054573 10.500174 9.209437 6.750013 4.773115 4.720177 2.490978 5.018106 9.346846 8.010451 10.777044 0.000000 2.927020 4.565043 9.939728 8.191325 8.096484 9.366932 6.832761 7.963110 8.099809 8.275592 7.002031 8.597833 5.874187 8.497835 3.439121 3.931990 2.176860 3.446285 1.093557 2.180106 8.898443 9.270752 7.579277 5.938407 6.152038 6.118808 5.025297 2.520485 8.341511 7.361544 10.374253 4.346413 0.000000 0.5604982 0.1065668 0.0995199 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9293 LenP2D= 29396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.50D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1409.07673795397 -1408.89078414777 0.185953806205 -1409.35316693737 -0.462382789599 -1409.35326258747 -0.000095650105 -1409.46800106090 -0.114738473424 -1409.52031265457 -0.052311593671 -1409.52095777362 -0.000645119051 -1409.52135774936 -0.000399975743 -1409.52138631025 -0.000028560893 -1409.52139013918 -0.000003828929 -1409.52133808414 0.000052055042 -1409.52133800886 0.000000075283 -1409.52133827376 -0.000000264905 -1409.52133847100 -0.000000197238 -1409.52133849076 -0.000000019760 -1409.52133849206 -0.000000001301 -1409.52133849208 -0.000000000019 -1409.52133849214 -0.000000000058 -1409.52133849213 0.000000000005 -1409.52133849 19 1.404989951634e+03 -6.553247726328e+03 2.119278417986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15820778e+00 -9.96558400e-01 4.76640565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 8 8 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 0.044037286 -0.006338120 -0.018505880 -0.007200644 -0.001511919 0.000160778 -0.025780255 0.010610639 0.014835688 -0.034036677 0.056274913 0.031949244 0.035567402 -0.060582759 -0.010823594 -0.055408893 0.042627842 -0.017963722 -0.001192353 0.006714699 -0.002305906 -0.000868423 -0.004184197 0.005030414 0.001605822 0.000916790 0.014584282 -0.011335708 -0.010543280 -0.010807475 0.025832527 -0.051785700 -0.022432830 -0.022043710 0.053476257 0.004973951 -0.002806226 0.001275545 -0.002099162 0.049219490 -0.027742606 0.004426822 -0.006579453 -0.006094099 -0.010815379 -0.001113248 0.002097917 0.004596701 0.003239769 0.000963873 0.001273899 0.005011495 0.002240223 0.004483788 0.000437580 -0.003789958 -0.008266902 -0.022627556 0.003381569 0.009723154 0.011192033 -0.016444636 -0.006859537 0.007242462 0.005202314 0.002348139 0.003126978 0.001464292 0.003919034 0.002008924 0.002389355 0.001068317 -0.003718639 -0.000546120 0.003930954 0.000104264 0.000509158 0.003405744 -0.000871006 0.002005113 0.004430546 -0.003346150 -0.000718388 -0.001091857 -0.003310477 0.007839297 -0.005041826 0.007928150 -0.009834355 0.006207194 0.003341579 0.000436823 -0.003349591 0.001464789 0.000165876 0.000161004 0.000878868 -0.000476357 -0.001145991 0.060582759 0.017993930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1409.54741086544 -1409.54752056032 -0.000109694884 -1409.54751953300 0.000001027318 -1409.54764485640 -0.000125323401 -1409.54764295047 0.000001905936 -1409.54764531473 -0.000002364259 -1409.54764530610 0.000000008624 -1409.54764531927 -0.000000013169 -1409.54764532076 -0.000000001487 -1409.54764532098 -0.000000000216 -1409.54764532100 -0.000000000025 -1409.54764532101 -0.000000000012 -1409.54764532 12 1.403946332429e+03 -6.463493919605e+03 2.075033171463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711616 -18.833568 -18.828869 -18.791445 -18.764201 -18.739651 -14.057294 -14.028328 -10.060237 -10.033318 -10.016299 -9.995863 -9.992245 -9.988681 -9.978491 -9.939736 -9.939062 -9.938406 -9.935874 -9.935191 -9.190611 -7.016448 -7.002558 -7.002303 -1.041186 -1.006356 -0.977437 -0.962007 -0.953074 -0.881945 -0.834430 -0.823654 -0.777140 -0.750433 -0.715902 -0.706669 -0.665239 -0.653112 -0.598443 -0.583831 -0.563859 -0.556483 -0.547387 -0.516516 -0.512706 -0.490373 -0.474502 -0.462761 -0.460233 -0.448058 -0.445980 -0.436214 -0.427510 -0.422581 -0.410289 -0.407046 -0.387016 -0.381587 -0.370789 -0.366619 -0.364959 -0.360105 -0.355782 -0.353118 -0.344756 -0.331862 -0.326181 -0.321137 -0.298729 -0.279801 -0.277796 -0.261705 -0.257465 -0.253691 -0.237477 -0.234532 -0.217110 -0.209560 -0.075214 -0.069218 -0.055979 -0.052797 -0.031194 -0.024171 0.014568 0.019402 0.049614 0.069175 0.072062 0.075424 0.077649 0.093735 0.101243 0.106627 0.109425 0.120229 0.128465 0.130673 0.133072 0.143932 0.149891 0.160087 0.163029 0.176230 0.184095 0.187232 0.193889 0.204080 0.213193 0.230034 0.234520 0.237832 0.254615 0.264756 0.268574 0.275101 0.284650 0.293879 0.296059 0.303330 0.310028 0.318885 0.328258 0.331429 0.333723 0.340004 0.342776 0.348811 0.361128 0.362873 0.368173 0.374876 0.382231 0.385862 0.393064 0.401884 0.405490 0.420951 0.428403 0.438510 0.445541 0.457888 0.463119 0.469873 0.477516 0.485449 0.494962 0.498863 0.509216 0.526940 0.531772 0.567475 0.587305 0.592576 0.601330 0.602649 0.614721 0.624343 0.627053 0.667062 0.675171 0.682739 0.689202 0.706699 0.719413 0.744573 0.757905 0.771857 0.772977 0.796432 0.800445 0.809725 0.827502 0.845648 0.848279 0.849880 0.856609 0.873530 0.883648 0.895835 0.902409 0.916594 0.931055 0.951908 0.962718 0.989300 1.003485 1.023189 1.028520 1.042308 1.059947 1.084340 1.098982 1.122169 1.151954 1.174892 1.189849 1.233212 1.268971 1.280044 1.301299 1.328182 1.375199 1.439870 1.448256 1.559215 1.655533 1.678658 1.705616 1.777976 5.866493 5.897461 5.901015 8.796388 22.240829 22.354041 22.405902 22.456375 22.482266 22.541707 22.559223 22.567090 22.593440 22.624582 22.660422 22.744012 31.435205 31.470780 41.432990 41.504634 41.523921 41.543505 41.550765 217.697939 137.016900 29.115922 29.116224 29.117028 29.117416 29.117653 22.045034 22.045749 15.956576 15.956477 15.959032 15.957282 15.956843 15.957781 15.956609 15.954847 15.955156 15.954837 15.955369 15.954665 21.398113 20.479021 20.497670 20.497592 2.509976 2.485640 2.505159 2.852137 2.486510 2.104992 2.149720 1.844472 2.285985 1.696930 1.689937 1.770717 2.003452 1.706375 1.693996 1.627648 1.733636 1.560637 1.714961 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08810 0.92860 1.78398 1.80219 1.80136 0.22874 0.22779 0.22751 0.68473 0.91151 0.90469 0.60491 0.96849 0.93747 1.13228 0.85943 0.93752 0.90856 1.06633 1.26678 1.10901 0.31515 0.43045 0.29551 1.13236 0.85938 0.95388 0.88862 1.09342 1.16338 1.19113 0.31920 0.38389 0.42460 1.13253 0.85917 0.97461 0.86418 1.26399 1.05277 1.05803 0.39277 0.35028 0.28495 1.13255 0.85913 0.97947 0.85060 1.17220 1.11247 1.08710 0.34192 0.30830 0.37126 1.13253 0.85918 0.97447 0.85564 1.06784 1.24553 1.06189 0.30020 0.44016 0.31955 1.15917 0.83111 0.82298 0.73441 0.95613 1.09928 1.05648 0.11975 0.36821 0.26442 1.15915 0.83128 0.82830 0.72289 1.03287 1.01354 1.09322 0.27866 0.26468 0.38320 1.17430 0.81410 0.73032 0.59549 0.78720 0.92275 0.90602 -0.00040 0.13104 0.06096 1.17425 0.81413 0.72594 0.65939 0.94387 0.89791 0.84467 0.22447 0.14995 0.08971 1.17454 0.81401 0.79247 0.25335 0.90081 0.76918 0.81345 0.10423 0.13035 0.08695 1.17469 0.81385 0.81001 0.23661 0.78619 0.85769 0.77540 0.07077 0.13914 0.16722 1.17437 0.81409 0.74585 0.65498 0.90468 0.93164 0.77265 0.14184 0.17090 0.08160 1.17460 0.81416 0.79390 0.24056 0.80726 0.84508 0.80844 0.06923 0.12948 0.12123 1.17446 0.81407 0.77701 0.28272 0.76529 0.84637 0.92038 -0.03293 0.12240 -0.08842 1.17432 0.81418 0.74895 0.52319 0.90222 0.82918 0.90735 -0.01916 0.25353 0.18551 1.17434 0.81413 0.75066 0.54730 0.93329 0.81083 0.88362 0.11873 0.21107 0.12341 1.17438 0.81406 0.75206 0.54181 0.93330 0.79726 0.88310 0.10823 0.17138 0.03086 1.17439 0.81411 0.75571 0.51421 0.89997 0.80345 0.90929 -0.05682 0.21053 0.15676 1.17448 0.81402 0.74807 0.64745 0.77128 0.85861 0.91082 -0.04231 0.19699 0.04130 0.50221 0.19792 0.50360 0.21348 0.50639 0.25318 0.48006 0.16317 0.50777 0.24186 0.50630 0.23760 0.51513 0.22592 0.51098 0.23644 0.48782 0.17567 0.48477 0.15957 0.47013 0.13889 0.51094 0.23138 0.51081 0.22892 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O O O 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 -0.052910 -0.321016 -0.409859 -0.233267 -0.215006 -0.256996 -0.411946 -0.607787 -0.121783 -0.524293 0.160650 0.168424 -0.392597 0.196067 0.418654 -0.319263 -0.367393 -0.206458 -0.181605 -0.120711 0.299867 0.282914 0.240426 0.356770 0.250367 0.256101 0.258955 0.252587 0.336512 0.355666 0.390983 0.257676 0.260274 0.00000 7.52131753e-01 -1.80895067e-01 3.25826147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9117 -0.4598 0.8282 2.1335 -149.4199 -120.4763 -131.4393 15.8582 -7.6753 -0.6399 -15.6414 13.3022 2.3392 15.8582 -7.6753 -0.6399 -54.4715 -12.5940 87.5781 -48.5654 -69.2134 185.9993 28.5432 -43.8846 10.9248 23.5480 -11855.7125 -837.0450 -1806.2992 844.2348 247.7839 305.6326 -11.1426 466.4142 41.7983 -1838.3938 -2237.2426 -422.1818 41.0234 206.5662 203.4011 0 -1409.5476453 4.446E-9 2.402E-5 -11.6289752,9.8898351,1.7391402,11.7901597,-5.7063676,-0.4757212 C01 [X(C12H13Cl1N2O5)] 0.7521318 -0.1808951 0.3258261 @ -0.000047737 0.000010055 0.000010689 -0.000020692 0.000047236 -0.000026162 0.000016878 -0.000005704 -0.000022920 0.000027561 -0.000026976 -0.000022262 -0.000016503 -0.000020396 0.000011772 0.000019074 -0.000008561 0.000054917 0.000046916 -0.000039181 0.000007016 -0.000003065 0.000012143 0.000007303 0.000020825 -0.000039551 0.000018359 0.000020235 0.000032270 0.000026486 -0.000061727 0.000053175 -0.000019664 0.000042286 0.000062367 -0.000010489 -0.000008053 -0.000048232 0.000006648 0.000040994 0.000010594 -0.000072894 -0.000000722 -0.000032486 0.000031399 0.000018537 0.000020468 -0.000009817 -0.000006317 -0.000009506 -0.000002617 -0.000013143 -0.000005804 0.000000279 -0.000006475 0.000006234 0.000010733 0.000064215 -0.000008427 -0.000010533 -0.000047003 -0.000010400 0.000005227 -0.000016431 -0.000004537 0.000003898 -0.000014276 -0.000006487 -0.000002742 -0.000005468 -0.000009390 -0.000002314 -0.000015603 0.000013885 0.000014743 0.000007448 0.000004779 0.000003712 0.000003997 -0.000005697 -0.000011520 0.000001891 0.000001904 -0.000000903 -0.000003224 -0.000005408 0.000002511 -0.000037963 0.000006151 -0.000004239 -0.000008019 0.000004211 0.000003526 0.000000115 0.000002589 0.000000412 0.000001448 -0.000001316 -0.000000553 287.5917999999998 AuxInfo=1/0/N:18,19,16,17,10,13,20,15,9,14,11,12,1,8,7,6,4,3,5,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:33ClOOO1O1O1NNCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s4s7;s3s5s9;s2s11;s6s8s10;s2;s15;s15;s16;s17;s1s18s19;s9;s10;s10;s7;s13;s13;s16;s17;s8;s8;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000222642 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13ClN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.5917999999998 0 1 AuxInfo=1/0/N:18,19,16,17,10,13,20,15,9,14,11,12,1,8,7,6,4,3,5,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:33ClOOO1O1O1NNCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s4s7;s3s5s9;s2s11;s6s8s10;s2;s15;s15;s16;s17;s1s18s19;s9;s10;s10;s7;s13;s13;s16;s17;s8;s8;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11017.inp" -scrdir="/scratch/" chk=000222642-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 000222642 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000054 0.097405 0.030014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.145688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.9667835436 234 544 234 78 78 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.5917999999998 AuxInfo=1/0/N:18,19,16,17,10,13,20,15,9,14,11,12,1,8,7,6,4,3,5,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:33ClOOO1O1O1NNCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s4s7;s3s5s9;s2s11;s6s8s10;s2;s15;s15;s16;s17;s1s18s19;s9;s10;s10;s7;s13;s13;s16;s17;s8;s8;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030253 0.000000 11.841337 6.074477 0.000000 9.334088 3.628786 4.320583 0.000000 9.818623 4.447398 2.326596 3.720495 0.000000 11.762111 6.421424 4.994155 6.000718 5.933035 0.000000 8.617310 2.615181 3.676173 2.341305 2.808321 4.474262 0.000000 10.031331 4.584095 5.061992 4.270877 5.335717 2.322273 2.979626 0.000000 10.022779 4.064064 2.410429 2.860921 2.493112 3.759948 1.466858 2.949612 0.000000 10.523627 4.819721 2.965688 4.296525 3.496487 2.440397 2.514139 2.491851 1.552913 0.000000 8.342273 2.445153 4.366665 1.264272 3.333230 5.589948 1.385173 3.785642 2.479102 3.781158 0.000000 10.448588 4.711190 1.395072 3.428631 1.246691 4.903766 2.458721 4.467830 1.542032 2.534859 3.193567 0.000000 6.908187 1.466595 5.717645 2.430290 4.234046 6.670536 2.466433 4.696273 3.836397 4.963220 1.531196 4.429538 0.000000 10.767389 5.230980 4.301875 4.798463 4.933008 1.265337 3.224032 1.381072 2.640470 1.541511 4.329334 3.951058 5.414894 0.000000 4.623264 1.410144 7.393179 4.860629 5.589366 7.614693 4.018083 5.777981 5.454214 6.126776 3.764960 6.009299 2.466223 6.477788 0.000000 4.112975 2.494298 8.307676 5.274920 6.436608 8.830983 5.009174 6.853552 6.457436 7.311537 4.403985 6.934400 2.892283 7.657455 1.415286 0.000000 4.107058 2.389007 7.987352 6.017072 6.193636 7.739459 4.728216 6.142004 6.064787 6.431560 4.825644 6.621205 3.734772 6.727786 1.415428 2.458669 0.000000 2.794127 3.763736 9.623405 6.685146 7.667229 9.998728 6.347762 8.059705 7.794232 8.559518 5.812304 8.237545 4.305914 8.870008 2.443547 1.414298 2.830662 0.000000 2.796186 3.693310 9.344427 7.281490 7.461349 9.045530 6.125190 7.460505 7.468464 7.817627 6.134755 7.972137 4.909342 8.077417 2.444743 2.838455 1.408380 2.457780 0.000000 1.822737 4.207961 10.069055 7.548644 8.100244 10.077945 6.800265 8.307471 8.214469 8.762678 6.529802 8.675701 5.118492 9.037233 2.800528 2.435068 2.430145 1.405673 1.410866 0.000000 10.667695 4.638525 2.581808 2.504621 3.188496 3.891385 2.089145 2.975761 1.105458 2.191967 2.605453 2.139472 4.113344 2.842832 6.048183 6.915204 6.803966 8.298731 8.202279 8.846010 0.000000 11.550568 5.844572 2.543801 4.946024 3.737179 2.550234 3.437844 3.314058 2.173562 1.101755 4.619606 2.660997 5.902387 2.124947 7.159451 8.326714 7.459817 9.585180 8.838753 9.794211 2.572696 0.000000 9.982053 4.610060 3.474052 4.875189 3.493460 2.895190 2.739382 3.034387 2.195716 1.108953 4.119011 2.851477 5.053063 2.159222 5.791646 7.075278 5.884173 8.227135 7.225238 8.275548 3.107319 1.772222 0.000000 7.900765 2.110555 4.225343 3.215625 3.007367 4.670286 1.026217 3.284970 2.167442 2.766885 2.056788 2.931240 2.545707 3.480078 3.414468 4.585144 3.902027 5.828628 5.305241 6.107929 3.012428 3.759117 2.571870 0.000000 6.907305 2.132112 6.522483 2.707900 5.243514 7.043083 3.218811 4.877401 4.540303 5.617956 2.159368 5.311041 1.107175 5.816536 2.795978 2.890322 4.110097 4.242654 5.149428 5.183959 4.619459 6.578509 5.809947 3.398354 0.000000 6.858566 2.129394 5.902718 2.758437 4.171880 7.555822 3.149742 5.693327 4.382837 5.643841 2.147733 4.622723 1.108020 6.293138 2.765619 2.843895 4.083689 4.192709 5.113513 5.138321 4.669889 6.495353 5.696935 3.217796 1.802209 0.000000 4.959390 2.788196 8.162058 4.755217 6.364066 9.010363 4.982525 6.943113 6.392075 7.425258 4.104624 6.835277 2.591741 7.792433 2.196782 1.093524 3.458740 2.165285 3.931814 3.419341 6.702210 8.403530 7.337905 4.773234 2.397614 2.350201 0.000000 4.976314 2.577621 7.530578 6.082608 5.880056 6.966248 4.422269 5.597113 5.622861 5.757913 4.831929 6.216480 4.041218 6.039073 2.172138 3.443167 1.093882 3.924432 2.180210 3.429401 6.452346 6.763177 5.098982 3.485701 4.540737 4.525591 4.357394 0.000000 10.374600 5.243058 5.999488 5.002357 6.352510 2.550537 3.924653 1.019956 3.950074 3.424005 4.587452 5.471509 5.373491 2.068356 6.325397 7.350631 6.635248 8.493244 7.878814 8.710258 3.860016 4.141386 3.927740 4.191686 5.382926 6.421663 7.451057 6.106938 0.000000 9.267183 3.672447 4.923409 3.423215 4.836151 3.238942 2.209857 1.021675 2.593051 2.659094 2.843696 4.112592 3.687413 2.102962 4.904202 5.915255 5.421468 7.164287 6.758878 7.509998 2.658578 3.625321 3.138610 2.577428 3.862276 4.698370 5.951104 5.004827 1.771465 0.000000 12.217479 6.634203 0.995167 4.940512 2.423801 5.903458 4.414934 6.031236 3.289476 3.857684 5.012878 1.971707 6.268239 5.251675 7.887168 8.749998 8.473988 10.030653 9.787092 10.480667 3.507184 3.390570 4.207997 4.882278 7.132245 6.297858 8.591548 8.044567 6.980739 5.855635 0.000000 2.924545 4.665231 10.399081 7.235991 8.429058 10.946750 7.182456 8.935847 8.624898 9.484783 6.496775 9.028741 4.966590 9.795805 3.437374 2.179302 3.924317 1.093677 3.446762 2.174833 9.054573 10.500175 9.209436 6.750013 4.773116 4.720177 2.490978 5.018106 9.346846 8.010451 10.777044 0.000000 2.927020 4.565043 9.939728 8.191325 8.096484 9.366932 6.832761 7.963110 8.099809 8.275593 7.002031 8.597834 5.874187 8.497834 3.439121 3.931990 2.176860 3.446285 1.093557 2.180106 8.898444 9.270752 7.579277 5.938407 6.152039 6.118808 5.025297 2.520484 8.341511 7.361543 10.374253 4.346413 0.000000 C12H13ClN2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.5917999999998 AuxInfo=1/0/N:18,19,16,17,10,13,20,15,9,14,11,12,1,8,7,6,4,3,5,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:33ClOOO1O1O1NNCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s4s7;s3s5s9;s2s11;s6s8s10;s2;s15;s15;s16;s17;s1s18s19;s9;s10;s10;s7;s13;s13;s16;s17;s8;s8;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5604983 0.1065668 0.0995199 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= 11325 NPrTT= 57749 LenC2= 9293 LenP2D= 29396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.50D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1409.10234774414 -1408.76725837537 0.335089368768 -1409.36484165917 -0.597583283792 -1409.38464487010 -0.019803210932 -1409.52539241028 -0.140747540182 -1409.54331602027 -0.017923609986 -1409.54731262003 -0.003996599768 -1409.54759129854 -0.000278678508 -1409.54762766474 -0.000036366196 -1409.54763458085 -0.000006916112 -1409.54761020757 0.000024373284 -1409.54760969756 0.000000510002 -1409.54761046671 -0.000000769142 -1409.54761048869 -0.000000021981 -1409.54761053076 -0.000000042076 -1409.54761053336 -0.000000002593 -1409.54761053364 -0.000000000286 -1409.54761053361 0.000000000033 -1409.54761053364 -0.000000000033 -1409.54761053 19 1.403946583505e+03 -6.463494345960e+03 2.075033368378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500055. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.69D+02 9.29D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.65D+02 3.29D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.98D-01 1.48D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.31D-04 4.41D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.95D-07 4.69D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.94D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.14D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.888 -1.576 143.867 -0.440 -19.497 128.111 395.903 -19.183 256.992 -6.221 -69.936 239.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.700S Mon Dec 4 12:11:46 2017 -100.71161 -18.83357 -18.82888 -18.79144 -18.76420 -18.73965 -14.05730 -14.02832 -10.06023 -10.03332 -10.01629 -9.99586 -9.99224 -9.98868 -9.97848 -9.93973 -9.93906 -9.93840 -9.93587 -9.93519 -9.19061 -7.01645 -7.00255 -7.00230 -1.04119 -1.00636 -0.97744 -0.96201 -0.95307 -0.88195 -0.83442 -0.82365 -0.77714 -0.75043 -0.71590 -0.70667 -0.66524 -0.65311 -0.59844 -0.58383 -0.56386 -0.55648 -0.54738 -0.51652 -0.51270 -0.49037 -0.47450 -0.46276 -0.46023 -0.44806 -0.44598 -0.43621 -0.42751 -0.42258 -0.41029 -0.40704 -0.38702 -0.38159 -0.37079 -0.36662 -0.36496 -0.36010 -0.35578 -0.35312 -0.34475 -0.33186 -0.32618 -0.32114 -0.29873 -0.27980 -0.27780 -0.26171 -0.25747 -0.25369 -0.23747 -0.23453 -0.21711 -0.20956 -0.07522 -0.06921 -0.05598 -0.05280 -0.03119 -0.02417 0.01457 0.01940 0.04962 0.06917 0.07206 0.07542 0.07765 0.09373 0.10124 0.10663 0.10942 0.12023 0.12846 0.13068 0.13307 0.14393 0.14991 0.16009 0.16303 0.17623 0.18409 0.18722 0.19387 0.20409 0.21320 0.23003 0.23451 0.23782 0.25464 0.26475 0.26858 0.27511 0.28467 0.29390 0.29606 0.30333 0.31001 0.31888 0.32826 0.33145 0.33373 0.34002 0.34278 0.34882 0.36112 0.36286 0.36818 0.37489 0.38227 0.38587 0.39307 0.40187 0.40549 0.42095 0.42841 0.43850 0.44553 0.45788 0.46312 0.46986 0.47753 0.48545 0.49496 0.49887 0.50923 0.52695 0.53178 0.56747 0.58730 0.59259 0.60131 0.60264 0.61473 0.62435 0.62707 0.66707 0.67517 0.68273 0.68920 0.70670 0.71942 0.74457 0.75791 0.77186 0.77300 0.79643 0.80044 0.80970 0.82749 0.84567 0.84829 0.84987 0.85660 0.87352 0.88366 0.89585 0.90241 0.91659 0.93107 0.95191 0.96272 0.98930 1.00349 1.02319 1.02853 1.04232 1.05992 1.08436 1.09898 1.12217 1.15196 1.17490 1.18984 1.23319 1.26898 1.28003 1.30127 1.32818 1.37519 1.43986 1.44827 1.55920 1.65552 1.67867 1.70563 1.77797 5.86647 5.89748 5.90101 8.79639 22.24083 22.35405 22.40590 22.45638 22.48227 22.54171 22.55922 22.56709 22.59345 22.62458 22.66043 22.74402 31.43521 31.47077 41.43299 41.50464 41.52391 41.54350 41.55077 217.69794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O O O 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 -0.052918 -0.320988 -0.409836 -0.233249 -0.214991 -0.256994 -0.412014 -0.607794 -0.121695 -0.524214 0.160623 0.168365 -0.392634 0.196053 0.418633 -0.319014 -0.367565 -0.206606 -0.181493 -0.120666 0.299894 0.282877 0.240384 0.356795 0.250370 0.256112 0.258851 0.252637 0.336512 0.355639 0.390988 0.257723 0.260215 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 Cl O O O O O N N C C C C C C C C C C C C -0.052918 -0.320988 -0.018848 -0.233249 -0.214991 -0.256994 -0.055219 0.084357 0.178199 -0.000952 0.160623 0.168365 0.113848 0.196053 0.418633 -0.060163 -0.114928 0.051116 0.078722 -0.120666 0.00000 7.07215799e-01 -4.52129497e-01 -7.51806206e-03 2.36888076e+02 -1.57640704e+00 1.43866971e+02 -4.39692833e-01 -1.94967649e+01 1.28110536e+02 -8.1648 0.0013 0.0016 0.0024 4.0827 5.1220 14.3992 21.7665 34.6903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9618 21.6347 34.6732 40.4637 44.6733 56.8430 59.6033 83.0643 122.7672 128.4545 135.7600 153.8305 210.9965 235.4483 251.3588 289.5491 304.9052 319.1461 336.2450 414.3057 415.5463 432.2912 448.4129 493.4171 497.8656 504.8714 546.0464 580.3836 583.6055 597.1041 614.7958 623.6491 639.9582 666.4194 685.4141 687.7154 695.7790 735.8918 805.8117 808.0778 822.9232 836.1334 865.5516 904.9403 932.1325 952.5745 957.0353 992.2786 995.3577 1005.7025 1039.4426 1054.1927 1073.6016 1082.7883 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