Gaussian 09 GINC-KIMIK2033 CBGUSER 000144099 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 444.5247479999997 0 1 AuxInfo=1/0/N:23,26,24,21,22,25,19,20,18,1,16,12,13,8,9,10,11,14,15,4,5,6,7,2,3,17/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:30ClFFFFFFFFFFFFFFFOCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;s2s3;s4s5s18;s6s7s18;s8s9s19;s10s11s20;s17s21;s12s13s22;s14s15s17;s1s16s25;s23;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-582.inp" -scrdir="/scratch/" chk=000144099.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144099 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 35 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 18 19 20 21 22 23 23 24 25 26 26 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 23 25 19 20 21 22 23 24 27 28 29 26 30 1.7765 1.3639 1.364 1.361 1.3655 1.3654 1.3607 1.363 1.3562 1.3561 1.3627 1.3583 1.3541 1.3571 1.3546 1.3598 1.4238 1.4215 1.5225 1.5225 1.521 1.5205 1.5173 1.5106 1.0932 1.0951 1.0918 1.5128 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 2 2 2 3 3 19 4 4 4 5 5 18 6 6 6 7 7 18 8 8 8 9 9 19 10 10 10 11 11 20 17 17 17 21 21 27 12 12 12 13 13 22 14 14 14 15 15 17 1 1 1 16 16 25 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 3 19 20 19 20 20 5 18 21 18 21 21 7 18 22 18 22 22 9 19 23 19 23 23 11 20 24 20 24 24 21 27 28 27 28 28 13 22 29 22 29 29 15 17 26 17 26 26 16 25 30 25 30 30 112.4786 105.2259 108.4653 107.5737 107.5651 108.4208 118.7949 105.5334 108.9475 108.1369 107.3458 107.8086 118.3483 105.5073 107.3403 107.9282 109.0025 108.1614 118.1923 106.0765 107.6991 108.4127 109.9504 109.2861 115.018 106.0547 110.0435 108.9245 107.7973 108.0968 115.4891 108.6203 108.0214 109.5977 110.4871 110.2112 109.8593 106.7263 109.0377 107.4367 110.2764 109.64 113.4629 107.5751 108.7211 109.1061 109.7971 110.5799 110.9757 108.5938 111.5813 108.2173 108.6158 108.2442 111.4943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 23 23 23 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 19 19 19 4 4 4 5 5 5 18 18 18 6 6 6 7 7 7 18 18 18 8 8 8 9 9 9 19 19 19 10 10 10 11 11 11 20 20 20 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 23 23 23 25 25 25 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 21 27 28 14 15 26 4 5 21 4 5 21 4 5 21 6 7 22 6 7 22 6 7 22 8 9 23 8 9 23 8 9 23 10 11 24 10 11 24 10 11 24 17 27 28 17 27 28 17 27 28 12 13 29 12 13 29 12 13 29 1 16 30 1 16 30 1 16 30 179.9929 -60.1395 59.5325 -60.0019 57.4393 179.9944 -172.85 -59.0304 63.1501 -59.5139 54.3058 176.4862 64.0042 177.8239 -59.9957 54.1789 -59.6346 176.4045 -59.1397 -172.9533 63.0859 177.7651 63.9516 -60.0093 54.6179 -60.5376 175.603 -59.0357 -174.1912 61.9494 179.0179 63.8625 -59.997 -174.263 -59.0302 61.9307 -60.5678 54.665 175.6259 63.8095 179.0424 -59.9968 -61.0812 -179.4008 58.9986 54.1141 -64.2055 174.1939 178.3242 60.0046 -61.596 55.6928 172.5679 -63.999 -59.1174 57.7577 -178.8092 -179.9161 -63.041 60.3921 -58.5954 61.0786 -179.7324 -176.7211 -57.047 62.142 61.1787 -179.1473 -59.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 14196 NPrTT= 75248 LenC2= 11055 LenP2D= 34588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.92D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00347 0.00430 0.00511 0.00550 0.00620 0.00698 0.01258 0.01857 0.04446 0.04576 0.04988 0.05171 0.05327 0.05763 0.05894 0.06081 0.06369 0.06987 0.07025 0.07091 0.07613 0.07630 0.07827 0.08192 0.08596 0.08969 0.11336 0.13524 0.13776 0.14329 0.14700 0.15009 0.15503 0.15703 0.16024 0.17440 0.19075 0.19407 0.19814 0.20345 0.20593 0.21578 0.22183 0.23001 0.23397 0.23578 0.24041 0.24545 0.24901 0.24995 0.26112 0.26467 0.27466 0.28277 0.29640 0.30105 0.30261 0.30604 0.31108 0.31403 0.34024 0.34374 0.34442 0.34453 0.35338 0.36985 0.41919 0.42341 0.44093 0.49351 0.51450 0.51683 0.51996 0.52320 0.52542 0.52634 0.52947 0.52994 0.53283 0.53650 0.53842 0.54411 0.55483 RFO step: Lambda=-1.16527836D-08. 1 2 3 0.00199480 0.00000323 0.00000000 0.00000226 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.49834 2.68339 2.68341 2.67706 2.68646 2.66885 2.68031 2.68903 2.68148 2.68347 2.66575 2.67354 2.67938 2.70610 2.72626 2.68440 2.79021 2.62472 2.97806 2.97905 2.97500 2.97884 2.89533 2.94658 2.08335 2.08232 2.08284 2.91396 2.07744 2.02292 1.87890 1.86356 1.86017 1.85467 1.86551 2.12940 1.87512 1.87366 1.90500 1.83711 1.85876 2.10245 1.87321 1.84904 1.88397 1.87441 1.89109 2.08261 1.85857 1.83484 1.91975 1.89593 1.94080 2.00561 1.87877 1.88831 1.87702 1.85542 1.91427 2.04418 1.84963 1.93604 1.89697 1.92911 1.92291 1.92753 1.88736 1.87746 1.90003 1.90771 1.91441 1.97464 1.81705 1.94875 1.95760 1.93844 1.89527 1.90508 1.91025 1.93633 1.88059 1.89569 1.91077 1.93010 -2.46716 -0.37273 1.74965 -0.96142 1.05830 -3.13575 -3.00653 -1.01257 1.08409 -1.00463 0.98933 3.08599 1.13561 3.12957 -1.05696 0.96481 -1.03292 3.09180 -1.04058 -3.03831 1.08641 3.10744 1.10971 -1.04875 1.02232 -0.96153 3.13540 -0.99704 -2.98088 1.11605 -3.08295 1.21639 -0.96986 -2.92324 -0.90950 1.23659 -0.89991 1.11383 -3.02326 1.25041 -3.01904 -0.87295 -0.92951 -3.02846 1.11958 1.12499 -0.97395 -3.10910 -2.99551 1.18873 -0.94642 1.10544 -3.13243 -0.99373 -0.93292 1.11239 -3.03209 -3.04852 -1.00321 1.13549 -1.06448 1.03585 3.13300 -3.06292 -0.96259 1.13456 1.10466 -3.07820 -0.98104 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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0.00038 0.00046 0.00043 0.00046 3.49833 2.68343 2.68340 2.67708 2.68646 2.66883 2.68033 2.68898 2.68148 2.68346 2.66574 2.67353 2.67939 2.70608 2.72636 2.68440 2.79036 2.62469 2.97804 2.97906 2.97499 2.97882 2.89527 2.94659 2.08334 2.08233 2.08284 2.91395 2.07744 2.02279 1.87890 1.86355 1.86014 1.85467 1.86550 2.12944 1.87512 1.87365 1.90499 1.83712 1.85878 2.10245 1.87323 1.84904 1.88396 1.87439 1.89107 2.08264 1.85860 1.83488 1.91980 1.89593 1.94076 2.00555 1.87877 1.88834 1.87704 1.85543 1.91426 2.04413 1.84943 1.93593 1.89717 1.92908 1.92297 1.92760 1.88738 1.87746 1.90005 1.90768 1.91438 1.97466 1.81703 1.94880 1.95762 1.93836 1.89530 1.90508 1.91025 1.93627 1.88060 1.89571 1.91076 1.93014 -2.47124 -0.37703 1.74550 -0.96068 1.05899 -3.13509 -3.00646 -1.01250 1.08420 -1.00456 0.98940 3.08610 1.13570 3.12966 -1.05683 0.96476 -1.03298 3.09175 -1.04061 -3.03835 1.08638 3.10738 1.10964 -1.04881 1.02218 -0.96171 3.13532 -0.99718 -2.98107 1.11596 -3.08312 1.21617 -0.96998 -2.92321 -0.90945 1.23661 -0.89988 1.11388 -3.02324 1.25043 -3.01900 -0.87294 -0.92958 -3.02825 1.11967 1.12497 -0.97371 -3.10897 -2.99562 1.18889 -0.94637 1.10529 -3.13257 -0.99391 -0.93308 1.11224 -3.03229 -3.04866 -1.00334 1.13532 -1.06411 1.03619 3.13338 -3.06254 -0.96224 1.13495 1.10513 -3.07776 -0.98058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.008720 0.001995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.386737e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 18 19 20 21 22 23 23 24 25 26 26 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 23 25 19 20 21 22 23 24 27 28 29 26 30 1.8512 1.42 1.42 1.4166 1.4216 1.4123 1.4184 1.423 1.419 1.42 1.4107 1.4148 1.4179 1.432 1.4427 1.4205 1.4765 1.3889 1.5759 1.5764 1.5743 1.5763 1.5321 1.5593 1.1025 1.1019 1.1022 1.542 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 2 2 2 3 3 19 4 4 4 5 5 18 6 6 6 7 7 18 8 8 8 9 9 19 10 10 10 11 11 20 17 17 17 21 21 27 12 12 12 13 13 22 14 14 14 15 15 17 1 1 1 16 16 25 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 3 19 20 19 20 20 5 18 21 18 21 21 7 18 22 18 22 22 9 19 23 19 23 23 11 20 24 20 24 24 21 27 28 27 28 28 13 22 29 22 29 29 15 17 26 17 26 26 16 25 30 25 30 30 115.9047 107.653 106.7743 106.5797 106.2647 106.8858 122.0056 107.4364 107.353 109.1485 105.2585 106.4991 120.4618 107.3272 105.9423 107.9434 107.3957 108.3515 119.3249 106.4882 105.1289 109.9934 108.6289 111.1998 114.9128 107.6455 108.1924 107.5454 106.3077 109.6794 117.1227 105.9759 110.927 108.6885 110.5301 110.1744 110.4393 108.138 107.5707 108.8639 109.3037 109.6874 113.1388 104.1096 111.6551 112.1624 111.0645 108.5912 109.1529 109.4494 110.9435 107.7499 108.6151 109.479 110.5866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 23 23 23 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 19 19 19 4 4 4 5 5 5 18 18 18 6 6 6 7 7 7 18 18 18 8 8 8 9 9 9 19 19 19 10 10 10 11 11 11 20 20 20 14 14 14 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 23 23 23 25 25 25 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 21 27 28 14 15 26 4 5 21 4 5 21 4 5 21 6 7 22 6 7 22 6 7 22 8 9 23 8 9 23 8 9 23 10 11 24 10 11 24 10 11 24 17 27 28 17 27 28 17 27 28 12 13 29 12 13 29 12 13 29 1 16 30 1 16 30 1 16 -141.3577 -21.3558 100.2477 -55.0851 60.6362 -179.6655 -172.2613 -58.0158 62.1138 -57.5608 56.6847 176.8144 65.0655 179.311 -60.5593 55.2796 -59.182 177.1471 -59.6206 -174.0821 62.2469 178.0434 63.5819 -60.0891 58.5744 -55.0914 179.6452 -57.126 -170.7918 63.9448 -176.64 69.6942 -55.5692 -167.4895 -52.1108 70.8514 -51.5611 63.8176 -173.2203 71.6431 -172.9782 -50.0161 -53.2571 -173.5179 64.1474 64.4574 -55.8034 -178.1381 -171.6302 68.1091 -54.2257 63.3372 -179.4751 -56.9366 -53.4524 63.7354 -173.7261 -174.6676 -57.4799 65.0587 -60.9902 59.3496 179.5078 -175.4923 -55.1525 65.0057 63.2925 -176.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 444.5247479999997 AuxInfo=1/0/N:23,26,24,21,22,25,19,20,18,1,16,12,13,8,9,10,11,14,15,4,5,6,7,2,3,17/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:30ClFFFFFFFFFFFFFFFOCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;s2s3;s4s5s18;s6s7s18;s8s9s19;s10s11s20;s17s21;s12s13s22;s14s15s17;s1s16s25;s23;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.224021 0.000000 8.722747 2.167431 0.000000 7.365178 3.518209 2.700972 0.000000 6.798539 2.685959 2.625582 2.170784 0.000000 8.923558 2.624326 2.686043 4.241470 4.648737 0.000000 7.028745 2.703049 3.518291 3.637735 4.242032 2.170067 0.000000 4.850726 4.214847 4.654330 2.641719 2.678719 5.744503 4.288161 0.000000 5.381950 3.618541 4.257994 2.733362 3.518452 4.295827 2.421905 2.172710 0.000000 8.066711 4.257314 3.613951 2.416720 4.292360 3.520018 2.735163 4.081125 2.707109 0.000000 9.263000 4.655598 4.211509 4.283614 5.742764 2.681998 2.643784 5.895962 4.083360 2.172060 0.000000 10.706207 5.682191 4.168482 4.050000 5.832772 4.146963 4.671024 6.424369 5.337415 2.677001 2.696112 0.000000 10.839910 4.631545 3.214212 4.487969 5.588903 2.682155 4.159631 6.823119 5.627510 3.513587 2.703863 2.176504 0.000000 2.996688 5.028652 6.808851 6.296024 5.038725 7.183445 5.782567 4.303475 4.822634 7.356033 8.337145 9.737789 9.341137 0.000000 3.937372 4.438267 6.464116 6.322302 5.481033 6.008481 4.543514 4.857713 4.342547 6.696738 7.153565 9.035034 8.446103 2.187913 0.000000 2.558405 7.018374 8.935630 8.296049 7.468952 8.641025 6.952299 6.185591 6.132711 8.759239 9.440506 11.298045 10.977467 2.724694 2.713347 0.000000 3.087527 4.216343 5.735047 4.722833 4.210949 5.859885 4.066569 2.752650 2.700011 5.364333 6.441604 7.910163 7.815411 2.258459 2.271583 3.587948 0.000000 7.520262 1.363870 1.363994 2.348602 2.328622 2.328386 2.349204 3.745254 3.039972 3.037979 3.744527 4.429472 3.706664 5.736227 5.235611 7.696570 4.477143 0.000000 6.617349 2.343848 2.330670 1.360963 1.365540 3.747624 3.035154 2.330542 2.357998 3.016442 4.481298 4.872046 4.765115 5.154476 5.134361 7.252949 3.778446 1.522525 0.000000 7.953568 2.330692 2.343284 3.034747 3.747867 1.365351 1.360722 4.483313 3.019775 2.358874 2.331381 3.722744 2.975855 6.473413 5.509741 8.003451 4.902945 1.522515 2.620925 0.000000 5.179320 3.010942 3.743494 2.335426 2.334178 4.472830 3.004476 1.362966 1.356190 3.402752 4.896512 5.788166 5.863335 4.110272 4.116425 5.962221 2.389355 2.613519 1.520950 3.264153 0.000000 8.729912 3.741806 3.006572 3.000292 4.470024 2.335432 2.335230 4.894781 3.403211 1.356079 1.362652 2.337853 2.352323 7.628037 6.742511 9.070969 5.815188 2.611009 3.261071 1.520510 3.935486 0.000000 4.383467 2.890620 4.385164 3.714619 2.925304 4.817486 3.357099 2.338048 2.345404 4.664223 5.756128 7.007945 6.727017 2.731073 2.725692 4.699598 1.423765 3.189048 2.562730 3.887935 1.517345 4.937919 0.000000 9.974572 4.387914 2.894192 3.351754 4.818400 2.931322 3.712085 5.750153 4.659134 2.334477 2.327594 1.358274 1.354102 8.715937 7.997840 10.384716 7.040927 3.190854 3.886268 2.563384 4.935776 1.510646 6.012228 0.000000 2.724265 4.829586 6.644680 6.004828 5.172019 6.601588 4.948543 4.068229 4.036047 6.640618 7.482030 9.127499 8.812754 1.357084 1.354649 2.334728 1.421491 5.415115 4.923107 5.854504 3.685278 6.938230 2.365450 8.174369 0.000000 1.776498 6.272094 8.034004 7.130369 6.511103 7.830524 5.997332 4.961021 4.899424 7.565634 8.401512 10.158799 10.011147 2.339718 2.358905 1.359778 2.418443 6.761015 6.187020 7.043553 4.802819 7.993754 3.705388 9.315684 1.512819 0.000000 5.032311 2.290623 4.139434 4.075325 3.330011 4.097181 2.768678 3.286464 2.656910 4.665308 5.346390 6.867510 6.301177 3.109994 2.374445 4.824558 2.045822 2.890906 2.829294 3.395566 2.158401 4.656375 1.093247 5.776275 2.600291 3.994979 0.000000 4.514358 3.081480 4.528281 4.035255 2.657303 5.400820 4.252519 2.602032 3.287043 5.423405 6.600635 7.606720 7.239149 2.399472 3.091174 4.852957 2.066938 3.550889 2.837980 4.562025 2.156309 5.658369 1.095084 6.556995 2.620223 4.019058 1.791034 0.000000 9.873724 4.192801 2.335027 2.812673 4.148028 3.368487 4.124068 5.393655 4.716180 2.685363 3.299256 1.981347 2.004865 8.505101 8.046599 10.403154 6.968311 2.947538 3.450791 2.878712 4.712183 2.188038 5.834255 1.091817 8.119401 9.330297 5.719616 6.219303 0.000000 2.359377 6.487368 8.198902 7.227152 6.909745 7.701452 5.746414 5.202818 4.742799 7.312757 8.005951 9.922608 9.854338 3.293678 2.673653 1.994014 2.704213 6.868377 6.375640 6.915993 4.951174 7.759079 4.036851 9.161237 2.167259 1.093612 4.211600 4.594977 9.295398 0.000000 0.4228634 0.0900955 0.0887221 -24.36043 -24.35660 -24.34815 -24.34189 -24.34184 -24.33509 -24.33320 -24.33174 -24.32875 -24.32499 -24.31951 -18.84978 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74385 1.22400 0.97432 1.01137 1.09697 0.90352 1.79985 1.78809 1.79994 0.22725 0.22807 0.22711 0.88994 0.74197 0.89233 0.88880 0.59900 0.87395 1.13098 0.86123 1.02916 0.91392 1.30686 1.37573 1.24944 0.41443 0.43748 0.39460 1.13098 0.86123 1.02893 0.91389 1.24264 1.38102 1.30869 0.37575 0.44098 0.43272 1.13098 0.86123 1.02896 0.91478 1.29142 1.32706 1.31561 0.40358 0.43625 0.40457 1.13098 0.86123 1.03018 0.90989 1.40593 1.26015 1.26411 0.47166 0.39974 0.37674 1.13099 0.86121 1.03148 0.91015 1.37510 1.24786 1.30486 0.45055 0.39124 0.39626 1.13098 0.86122 1.02939 0.91521 1.23644 1.33137 1.36493 0.37027 0.43830 0.43294 1.13097 0.86125 1.02863 0.91324 1.38691 1.18889 1.35756 0.45521 0.33990 0.45717 1.13096 0.86125 1.02741 0.91557 1.41203 1.31862 1.20885 0.46537 0.41533 0.35935 1.13097 0.86123 1.02904 0.91452 1.37693 1.31204 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AuxInfo=1/0/N:23,26,24,21,22,25,19,20,18,1,16,12,13,8,9,10,11,14,15,4,5,6,7,2,3,17/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:30ClFFFFFFFFFFFFFFFOCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;s2s3;s4s5s18;s6s7s18;s8s9s19;s10s11s20;s17s21;s12s13s22;s14s15s17;s1s16s25;s23;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.283391 0.000000 8.944112 2.292531 0.000000 7.728490 3.622112 2.729595 0.000000 6.891060 2.706111 2.682813 2.287964 0.000000 9.272191 2.684353 2.733738 4.395539 4.746896 0.000000 7.419874 2.753911 3.627547 3.811467 4.385134 2.280243 0.000000 5.158780 4.316665 4.758779 2.751506 2.689245 6.020354 4.594381 0.000000 5.777793 3.834427 4.442382 2.784022 3.632595 4.658493 2.753786 2.276950 0.000000 8.608135 4.433561 3.840563 2.777083 4.663661 3.631835 2.730664 4.496266 2.841280 0.000000 10.000925 4.778903 4.276335 4.587741 6.016572 2.683315 2.808653 6.423104 4.567563 2.284922 0.000000 11.287100 5.916149 4.337654 4.240416 6.122290 4.327860 4.826849 6.747958 5.539647 2.800530 2.740128 0.000000 11.193534 4.657312 2.985942 4.360485 5.467700 2.855458 4.361097 6.891347 5.831401 3.644117 2.871754 2.293661 0.000000 3.170678 4.901741 6.985736 6.660873 5.612507 6.789971 5.231709 4.905409 4.769157 7.220172 8.025975 9.732112 9.154646 0.000000 4.082614 4.877575 6.696680 6.051353 5.811577 5.980045 3.960448 4.659811 3.561192 5.797708 6.537711 8.462124 8.253862 2.266979 0.000000 2.682584 7.300268 9.187664 8.272451 7.787637 8.707069 6.710310 6.197736 5.775526 8.309621 9.236192 11.059435 10.961109 2.860116 2.758139 0.000000 3.121567 4.404765 5.946854 4.833650 4.231999 6.247825 4.421234 2.722671 2.855929 5.622096 6.982987 8.239726 8.074314 2.334039 2.334711 3.614886 0.000000 7.734546 1.419988 1.419998 2.412909 2.384053 2.388054 2.415344 3.871768 3.220978 3.214816 3.866301 4.610731 3.640287 5.726931 5.286141 7.813160 4.673625 0.000000 6.827728 2.406564 2.398631 1.416642 1.421612 3.885250 3.170123 2.381724 2.432922 3.300765 4.754432 5.097625 4.703999 5.421161 5.069457 7.319675 3.851325 1.575921 0.000000 8.334142 2.403969 2.408736 3.181615 3.885114 1.412296 1.418360 4.757070 3.315864 2.428794 2.392397 3.856533 3.047027 6.186985 5.218883 7.934137 5.234180 1.576444 2.757194 0.000000 5.397185 3.116705 3.882798 2.438935 2.402211 4.713375 3.219821 1.422972 1.418979 3.671174 5.302265 6.052977 5.953338 4.305948 3.819180 5.876322 2.402671 2.734498 1.574302 3.485175 0.000000 9.265063 3.880699 3.101394 3.205067 4.700526 2.418909 2.429907 5.249064 3.684522 1.420031 1.410655 2.400999 2.429677 7.440025 6.185360 8.861872 6.173808 2.721052 3.461075 1.576335 4.207922 0.000000 4.459243 2.955428 4.527573 3.827129 3.001232 4.982917 3.465504 2.421399 2.435845 4.827272 6.048651 7.233027 6.805421 2.842173 2.887601 4.833096 1.476515 3.279292 2.618774 4.031366 1.532140 5.131488 0.000000 10.382867 4.556182 2.947705 3.335834 4.920565 3.149418 3.862924 5.893699 4.790590 2.404739 2.429545 1.414777 1.417867 8.647760 7.592379 10.233056 7.282712 3.274584 3.954246 2.675302 5.071247 1.559261 6.139628 0.000000 2.801001 4.999411 6.830697 6.013120 5.401506 6.656031 4.762407 4.094424 3.765162 6.385847 7.435127 9.054086 8.804636 1.432006 1.442674 2.407089 1.388942 5.486149 4.961821 5.813067 3.588928 6.843714 2.429226 8.105043 0.000000 1.851241 6.506912 8.233840 7.095511 6.614545 8.100332 6.082191 4.854881 4.715228 7.421759 8.615547 10.176442 10.146787 2.468680 2.424364 1.420525 2.390042 6.894684 6.198002 7.182278 4.698454 8.063235 3.769112 9.338323 1.542000 0.000000 5.012755 2.503760 4.397327 4.204276 3.521777 4.281819 2.757715 3.373885 2.682344 4.689057 5.512837 7.051384 6.451548 2.729152 2.486153 4.830898 2.135030 3.055396 2.944776 3.512129 2.178905 4.778528 1.102462 5.926199 2.522077 4.028149 0.000000 4.574621 2.939917 4.531502 4.127036 2.660275 5.373008 4.239447 2.721301 3.381909 5.589279 6.770991 7.776123 7.135741 2.994089 3.730812 5.346547 2.106411 3.499876 2.830915 4.567075 2.173978 5.762092 1.101915 6.588909 3.008408 4.283937 1.810554 0.000000 10.101086 4.437450 2.543825 2.616697 4.225647 3.683721 4.243473 5.334333 4.649673 2.687333 3.399418 2.055425 2.068364 8.558157 7.697333 10.237716 7.048318 3.077086 3.440186 3.024237 4.706710 2.235355 5.885087 1.102193 8.017734 9.228981 5.853993 6.216171 0.000000 2.424149 6.839636 8.352318 6.911053 6.763151 8.233662 6.088879 4.674924 4.412342 7.072052 8.411347 9.862390 10.079105 3.412075 2.728479 2.065893 2.638810 7.009613 6.205013 7.194730 4.643332 7.877701 4.050350 9.151311 2.185960 1.099334 4.384121 4.722240 9.047238 0.000000 0.3868316 0.0883956 0.0846855 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= 258 258 258 258 258 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 14196 NPrTT= 75248 LenC2= 10908 LenP2D= 34007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.31D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 255 255 255 255 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2375.91506642276 -2375.86015541902 0.054911003742 -2376.24912742730 -0.388972008276 -2376.24963760271 -0.000510175407 -2376.25600390978 -0.006366307077 -2376.25618157644 -0.000177666659 -2376.25620270322 -0.000021126778 -2376.25635156375 -0.000148860532 -2376.25635197335 -0.000000409603 -2376.25635216067 -0.000000187312 -2376.25635229216 -0.000000131493 -2376.25635230121 -0.000000009052 -2376.25635230161 -0.000000000399 -2376.25635230155 0.000000000059 -2376.25635230 14 2.370256153474e+03 -1.211870613690e+04 4.131160478720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509929. IVT= 250450 IEndB= 250450 NGot= 939524096 MDV= 208640996 LenX= 208640996 LenY= 208564379 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82987974e-03 -1.36704975e-01 -4.76916587e-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 17 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 0.008473657 -0.028589121 0.015589313 0.031821186 0.020602479 -0.027514845 -0.038953014 -0.020374134 -0.019487753 -0.031555635 -0.023138099 0.025016758 0.015319659 -0.024485412 -0.037030392 -0.020208901 0.025133753 -0.030579793 0.035936377 0.022173268 0.018581573 0.012333016 -0.046110367 0.015128149 -0.014299435 0.025543615 0.042678037 0.018943383 -0.028742896 0.034299472 -0.009785559 0.042592129 0.016912011 -0.025640984 -0.010355484 0.042607610 -0.021883323 0.033331614 -0.035163824 0.018589795 -0.029651801 -0.046205141 -0.012556123 0.048571482 -0.024619260 0.036777657 0.025606575 -0.028798289 0.022280559 0.005994559 0.026894420 0.003130441 -0.000208457 0.013487686 0.009312177 0.008754351 0.004977924 -0.007604193 -0.005855227 0.004315617 0.031186926 0.016881595 -0.023753931 -0.011085967 -0.001529242 -0.011904428 -0.010446187 0.003796391 -0.024147906 0.012769761 -0.032785539 -0.013990611 -0.016804824 -0.027138010 0.045810398 -0.026617402 0.006929927 0.029298201 -0.005414367 0.003307743 -0.005377392 -0.002185733 -0.004742056 -0.006198748 0.004003805 -0.006984232 -0.004524252 -0.005836751 0.001470595 0.003699395 0.048571482 0.023464396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2376.32094977455 -2376.32095662969 -0.000006855138 -2376.32095662542 0.000000004275 -2376.32095672528 -0.000000099864 -2376.32095673226 -0.000000006979 -2376.32095673293 -0.000000000667 -2376.32095673312 -0.000000000191 -2376.32095673 7 2.367309847677e+03 -1.192622833530e+04 4.037271813811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509929. IVT= 250450 IEndB= 250450 NGot= 939524096 MDV= 208640996 LenX= 208640996 LenY= 208564379 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738996 -24.374046 -24.372893 -24.368314 -24.363522 -24.363244 -24.359272 -24.350316 -24.346957 -24.341797 -24.337534 -24.331365 -24.329871 -24.324139 -24.322575 -24.315779 -18.871029 -10.182162 -10.174649 -10.174491 -10.166437 -10.158272 -10.152676 -10.128234 -10.086897 -10.038785 -9.217718 -7.044378 -7.029532 -7.028951 -1.247911 -1.229857 -1.220531 -1.207152 -1.197745 -1.190724 -1.185655 -1.182949 -1.173491 -1.169802 -1.156278 -1.146260 -1.144997 -1.137039 -1.126883 -1.048749 -0.835099 -0.827413 -0.805012 -0.775153 -0.740887 -0.712156 -0.687886 -0.661648 -0.622918 -0.614196 -0.599343 -0.595302 -0.592538 -0.581383 -0.572212 -0.564321 -0.561491 -0.551986 -0.547193 -0.543735 -0.540290 -0.535152 -0.532096 -0.520471 -0.516728 -0.509464 -0.494823 -0.471165 -0.464301 -0.459396 -0.455770 -0.452620 -0.443603 -0.432024 -0.427529 -0.426312 -0.424663 -0.422213 -0.420002 -0.418481 -0.414278 -0.412531 -0.409875 -0.405677 -0.403781 -0.398978 -0.395175 -0.394520 -0.390119 -0.389347 -0.387535 -0.383775 -0.378895 -0.376481 -0.374932 -0.367071 -0.363192 -0.355456 -0.352840 -0.345855 -0.324718 -0.303385 -0.298943 -0.114578 -0.111035 -0.080756 -0.078884 -0.072355 -0.047972 -0.035090 -0.027126 -0.002076 0.005792 0.011107 0.021187 0.027939 0.031384 0.041145 0.051122 0.057111 0.067838 0.073074 0.089934 0.093168 0.106726 0.110184 0.117150 0.128644 0.131328 0.137720 0.155736 0.164505 0.213968 0.220456 0.222035 0.234132 0.250427 0.256070 0.262892 0.266781 0.274675 0.276610 0.280087 0.288273 0.296006 0.300739 0.307489 0.322642 0.329574 0.369602 0.373815 0.379441 0.393520 0.400911 0.411953 0.433358 0.445783 0.458388 0.481800 0.519641 0.561320 0.573552 0.629686 0.640861 0.649005 0.657459 0.667129 0.687510 0.702994 0.715237 0.723235 0.740641 0.746387 0.752956 0.760538 0.767209 0.780864 0.784880 0.799288 0.811123 0.823165 0.828226 0.831264 0.852894 0.865339 0.871031 0.880475 0.891299 0.908442 0.916236 0.926465 0.933763 0.945452 0.947440 0.955087 0.972643 0.982418 0.990748 0.994280 0.998587 1.007352 1.019529 1.021609 1.035120 1.041294 1.046738 1.065235 1.075119 1.082899 1.089842 1.097220 1.106923 1.112205 1.115814 1.124402 1.164029 1.169674 1.195521 1.202761 1.221062 1.240559 1.268315 1.301600 1.349406 1.671178 1.717644 1.767198 1.783807 1.802243 1.831650 1.882439 1.925808 1.952473 1.966887 1.991036 2.013931 2.050210 2.057915 2.070425 2.073932 5.853271 5.865559 5.874564 8.614477 22.121085 22.232317 22.268120 22.348843 22.389076 22.406623 22.413693 22.433827 22.492880 41.467726 52.842488 52.863909 52.879625 52.889145 52.901243 52.921368 52.931520 52.935510 52.950375 52.954686 52.964025 52.969905 52.970787 52.979806 52.999776 217.490247 137.016976 37.166410 37.166391 37.166389 37.166512 37.166428 37.166299 37.166513 37.166589 37.166459 37.166762 37.167531 37.167517 37.166902 37.167074 37.168094 29.115136 15.960687 15.960477 15.961049 15.964359 15.960823 15.961198 15.961265 15.959332 15.956503 21.398192 20.478267 20.497950 20.498529 3.213747 3.334423 3.457660 3.501247 3.493505 3.273506 3.541453 3.822346 3.870107 3.873873 3.890026 3.884265 3.655092 3.884748 3.883556 2.803597 2.274934 2.485294 2.278940 2.272365 2.386315 2.405410 2.298837 2.094220 2.783439 2.436495 2.209604 2.498722 2.559539 2.359959 2.334507 2.477603 2.357059 2.385573 2.525858 2.435443 2.594519 2.667110 2.457540 2.634269 2.868895 2.171313 2.280259 2.034565 2.888176 2.482113 2.968175 3.016649 3.055322 3.161169 3.290841 3.239629 3.209885 3.251323 3.069386 3.232025 3.352564 3.280938 3.233718 3.297849 3.167601 3.274205 3.329761 3.189002 3.424303 3.188074 3.192799 3.405464 3.440473 3.182387 3.253693 2.935151 2.847004 3.026614 3.029696 3.007130 2.645803 2.555792 2.425863 3.160064 3.240756 3.006170 3.146377 3.255759 3.086072 3.215555 3.204028 3.125684 4.125338 3.411859 3.094965 3.584019 3.937664 3.095987 3.319633 3.461267 2.426227 2.254483 2.386853 2.638663 2.097050 2.861732 2.923328 2.160332 2.961214 2.487442 2.597004 2.792529 1.994405 2.066903 1.816992 1.825133 2.008684 1.916914 2.041994 1.986897 1.877222 2.150644 1.901156 1.847256 1.936597 2.012213 1.874759 2.169736 1.921112 2.111134 1.889822 2.080672 2.106604 2.012439 1.963189 2.079742 2.176033 2.254958 2.193967 2.054733 2.527892 3.078310 2.989707 3.018494 2.869247 3.055968 3.005165 3.096183 3.113000 3.169193 3.129910 3.142896 3.060959 3.208618 3.146447 3.173444 3.220112 3.245545 3.259616 3.229529 3.329170 3.277541 3.218045 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5PY 5PZ 6PX 6PY 6PZ 11 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74387 1.22398 0.97461 1.01147 1.09818 0.90979 1.79536 1.78890 1.80245 0.22798 0.22837 0.22712 0.82842 0.74721 0.92203 0.81572 0.67888 0.92610 1.13104 0.86120 1.03155 0.92428 1.29488 1.39941 1.20896 0.42911 0.46470 0.38927 1.13104 0.86119 1.03199 0.92449 1.19973 1.35514 1.34742 0.37651 0.43884 0.46624 1.13103 0.86121 1.03106 0.92349 1.28210 1.35649 1.26647 0.41936 0.46778 0.40023 1.13105 0.86119 1.03271 0.92066 1.40865 1.22270 1.26999 0.48253 0.39576 0.40540 1.13105 0.86118 1.03437 0.91977 1.35835 1.30615 1.23607 0.45476 0.43283 0.37879 1.13104 0.86120 1.03202 0.92337 1.19646 1.31686 1.38915 0.37752 0.44142 0.46460 1.13104 0.86121 1.03136 0.92377 1.38864 1.16215 1.35208 0.46731 0.36017 0.46422 1.13103 0.86121 1.03164 0.92035 1.41174 1.29033 1.20376 0.47859 0.42406 0.38092 1.13104 0.86120 1.03203 0.92317 1.34434 1.37359 1.18453 0.44356 0.47069 0.37270 1.13105 0.86120 1.03336 0.92087 1.39626 1.11286 1.39307 0.46896 0.32654 0.48104 1.13104 0.86125 1.03087 0.92155 1.28205 1.42630 1.19609 0.43349 0.48597 0.38421 1.13104 0.86125 1.03074 0.91931 1.31403 1.39578 1.19471 0.45402 0.47137 0.38509 1.13104 0.86123 1.03064 0.91782 1.39397 1.40903 1.10174 0.48477 0.49206 0.33585 1.13104 0.86123 1.03064 0.91813 1.32625 1.18391 1.39166 0.45323 0.37581 0.49473 1.13104 0.86128 1.02963 0.92281 1.31074 1.16449 1.42627 0.44336 0.36331 0.48493 1.13234 0.85932 0.94726 0.89739 1.04651 1.15073 1.23945 0.24304 0.29836 0.41883 1.17472 0.81377 0.79000 0.46566 0.73411 0.87961 0.76102 0.04920 0.01090 0.07708 1.17472 0.81374 0.78878 0.46340 0.86040 0.76722 0.74526 0.05753 0.07676 0.01419 1.17470 0.81380 0.78985 0.45011 0.77129 0.79522 0.81163 0.05106 0.07142 0.02073 1.17471 0.81375 0.78867 0.43667 0.90357 0.70369 0.76786 0.05510 0.00728 0.06948 1.17470 0.81381 0.79449 0.42702 0.87980 0.73675 0.76477 0.04527 0.02938 0.07786 1.17432 0.81416 0.74710 0.65145 0.72848 1.01033 0.88245 0.02615 0.18804 0.10620 1.17468 0.81399 0.79578 0.48250 0.76673 0.99601 0.65191 0.07105 0.13557 0.03346 1.17483 0.81393 0.82072 0.24350 0.85655 0.71809 0.75090 0.03031 0.09001 0.07023 1.17460 0.81394 0.75553 0.74360 0.78838 0.68411 0.99590 0.07735 0.06111 0.19649 0.50293 0.21591 0.50471 0.20172 0.50702 0.24631 0.50387 0.19664 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 Cl F F F F F F F F F F F F F F F O C C C C C C C C C H H H H 0.049582 -0.134406 -0.132590 -0.139219 -0.130633 -0.113318 -0.133638 -0.141966 -0.133629 -0.136851 -0.125215 -0.152813 -0.157336 -0.158155 -0.166632 -0.137856 -0.233228 0.243929 0.237998 0.250179 0.279213 0.256147 -0.328684 0.078307 0.430924 -0.291006 0.281163 0.293572 0.246670 0.299491 0.00000 -9.47306736e-02 -8.91349702e-01 -2.02068368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2408 -2.2656 -0.5136 2.3355 -169.1850 -159.5183 -153.7289 1.3741 4.4956 1.7988 -8.3743 1.2924 7.0818 1.3741 4.4956 1.7988 -168.8636 -0.5250 10.2883 -62.1306 -58.9756 23.5364 -15.6365 1.3874 -2.5545 10.6415 -11459.9179 -1508.8593 -1048.9391 38.6117 0.5616 82.1846 -49.8414 -92.2987 -38.8728 -2072.7679 -1938.8121 -426.3706 -1.7093 -67.7529 39.3654 0 -2376.3209567 9.669E-9 1.391E-5 -6.2260628,0.9608882,5.2651746,1.021646,3.342343,1.3373718 C01 [X(C9H4Cl1F15O1)] -0.0947307 -0.8913497 -0.2020684 @ -0.000003370 -0.000003907 0.000004159 0.000014968 0.000003636 -0.000017969 -0.000000771 0.000000309 -0.000000736 -0.000008887 -0.000004005 0.000006123 -0.000000807 -0.000004334 0.000001871 0.000005785 -0.000005052 0.000000054 0.000004022 -0.000000702 0.000001404 -0.000003153 0.000012387 -0.000002237 0.000004000 -0.000000193 -0.000012114 -0.000008368 0.000012105 -0.000012894 0.000000123 -0.000002314 -0.000008854 0.000005746 0.000004282 -0.000010909 0.000002364 0.000004274 -0.000007877 -0.000006880 -0.000005133 0.000029082 -0.000021469 0.000030348 0.000006712 0.000001475 -0.000007275 0.000004503 0.000031870 0.000002954 0.000032548 -0.000007203 -0.000011221 0.000029056 0.000012159 0.000009421 -0.000009961 -0.000014333 0.000001721 -0.000014029 -0.000017579 -0.000010599 0.000019369 0.000020755 0.000012580 0.000009676 -0.000039027 0.000007109 -0.000030423 -0.000011433 0.000000569 0.000005181 0.000037495 -0.000039008 -0.000042319 -0.000002372 0.000005154 0.000007798 0.000001896 -0.000008132 0.000004357 0.000005018 -0.000005669 0.000009220 -0.000002976 0.000003076 -0.000005894 0.000000955 -0.000002382 0.000005102 444.5247479999997 AuxInfo=1/0/N:23,26,24,21,22,25,19,20,18,1,16,12,13,8,9,10,11,14,15,4,5,6,7,2,3,17/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:30ClFFFFFFFFFFFFFFFOCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;s2s3;s4s5s18;s6s7s18;s8s9s19;s10s11s20;s17s21;s12s13s22;s14s15s17;s1s16s25;s23;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000144099 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H4ClF15O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 444.5247479999997 0 1 AuxInfo=1/0/N:23,26,24,21,22,25,19,20,18,1,16,12,13,8,9,10,11,14,15,4,5,6,7,2,3,17/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:30ClFFFFFFFFFFFFFFFOCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;s2s3;s4s5s18;s6s7s18;s8s9s19;s10s11s20;s17s21;s12s13s22;s14s15s17;s1s16s25;s23;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29179.inp" -scrdir="/scratch/" chk=000144099-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 000144099 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 35 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000237 0.000072 0.105712 0.031154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.878576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3145.3257948772 276 652 276 109 109 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 30 30 30 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 0 444.5247479999997 AuxInfo=1/0/N:23,26,24,21,22,25,19,20,18,1,16,12,13,8,9,10,11,14,15,4,5,6,7,2,3,17/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:30ClFFFFFFFFFFFFFFFOCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;s2s3;s4s5s18;s6s7s18;s8s9s19;s10s11s20;s17s21;s12s13s22;s14s15s17;s1s16s25;s23;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.283391 0.000000 8.944113 2.292531 0.000000 7.728490 3.622112 2.729596 0.000000 6.891061 2.706111 2.682813 2.287963 0.000000 9.272191 2.684353 2.733738 4.395539 4.746895 0.000000 7.419874 2.753910 3.627546 3.811467 4.385133 2.280242 0.000000 5.158780 4.316665 4.758780 2.751506 2.689245 6.020354 4.594381 0.000000 5.777793 3.834427 4.442382 2.784021 3.632594 4.658493 2.753787 2.276950 0.000000 8.608135 4.433561 3.840563 2.777084 4.663660 3.631835 2.730664 4.496266 2.841280 0.000000 10.000925 4.778904 4.276335 4.587741 6.016571 2.683315 2.808653 6.423104 4.567563 2.284922 0.000000 11.287100 5.916149 4.337654 4.240417 6.122289 4.327860 4.826849 6.747958 5.539647 2.800530 2.740128 0.000000 11.193534 4.657311 2.985942 4.360484 5.467700 2.855458 4.361097 6.891347 5.831400 3.644116 2.871754 2.293660 0.000000 3.170678 4.901742 6.985737 6.660873 5.612508 6.789971 5.231710 4.905409 4.769157 7.220172 8.025975 9.732112 9.154646 0.000000 4.082614 4.877575 6.696680 6.051353 5.811577 5.980045 3.960448 4.659811 3.561192 5.797708 6.537711 8.462124 8.253862 2.266980 0.000000 2.682584 7.300268 9.187664 8.272450 7.787637 8.707068 6.710309 6.197736 5.775526 8.309621 9.236192 11.059434 10.961109 2.860115 2.758139 0.000000 3.121567 4.404765 5.946855 4.833650 4.231998 6.247825 4.421234 2.722671 2.855928 5.622096 6.982987 8.239725 8.074314 2.334040 2.334711 3.614886 0.000000 7.734546 1.419988 1.419998 2.412909 2.384053 2.388053 2.415343 3.871769 3.220978 3.214816 3.866301 4.610731 3.640287 5.726932 5.286141 7.813160 4.673624 0.000000 6.827728 2.406565 2.398632 1.416641 1.421612 3.885250 3.170123 2.381724 2.432921 3.300764 4.754432 5.097625 4.703999 5.421161 5.069457 7.319675 3.851324 1.575921 0.000000 8.334142 2.403969 2.408735 3.181615 3.885114 1.412295 1.418360 4.757070 3.315864 2.428794 2.392398 3.856532 3.047026 6.186986 5.218883 7.934136 5.234179 1.576443 2.757194 0.000000 5.397186 3.116705 3.882798 2.438934 2.402210 4.713374 3.219821 1.422972 1.418979 3.671174 5.302265 6.052976 5.953337 4.305948 3.819180 5.876322 2.402671 2.734497 1.574301 3.485174 0.000000 9.265063 3.880700 3.101394 3.205067 4.700526 2.418909 2.429907 5.249064 3.684521 1.420030 1.410656 2.400998 2.429677 7.440026 6.185360 8.861872 6.173808 2.721052 3.461075 1.576335 4.207922 0.000000 4.459243 2.955429 4.527574 3.827129 3.001232 4.982917 3.465504 2.421399 2.435845 4.827273 6.048651 7.233028 6.805421 2.842173 2.887601 4.833095 1.476515 3.279293 2.618774 4.031366 1.532141 5.131488 0.000000 10.382867 4.556182 2.947705 3.335834 4.920564 3.149418 3.862924 5.893699 4.790590 2.404739 2.429545 1.414777 1.417866 8.647761 7.592378 10.233055 7.282712 3.274583 3.954246 2.675301 5.071246 1.559261 6.139628 0.000000 2.801001 4.999411 6.830697 6.013119 5.401506 6.656030 4.762407 4.094424 3.765162 6.385847 7.435127 9.054086 8.804636 1.432006 1.442675 2.407089 1.388943 5.486149 4.961821 5.813067 3.588928 6.843715 2.429226 8.105042 0.000000 1.851241 6.506912 8.233841 7.095510 6.614545 8.100332 6.082192 4.854880 4.715228 7.421759 8.615547 10.176442 10.146787 2.468680 2.424364 1.420526 2.390042 6.894685 6.198001 7.182278 4.698455 8.063235 3.769112 9.338323 1.542000 0.000000 5.012756 2.503760 4.397327 4.204275 3.521776 4.281818 2.757715 3.373885 2.682344 4.689057 5.512837 7.051384 6.451547 2.729153 2.486153 4.830898 2.135030 3.055395 2.944775 3.512129 2.178905 4.778528 1.102462 5.926198 2.522078 4.028150 0.000000 4.574622 2.939917 4.531503 4.127036 2.660275 5.373007 4.239446 2.721300 3.381909 5.589279 6.770991 7.776123 7.135741 2.994090 3.730812 5.346547 2.106411 3.499876 2.830915 4.567076 2.173978 5.762092 1.101915 6.588909 3.008408 4.283937 1.810554 0.000000 10.101086 4.437450 2.543824 2.616698 4.225646 3.683720 4.243473 5.334333 4.649673 2.687333 3.399418 2.055426 2.068364 8.558157 7.697333 10.237715 7.048317 3.077085 3.440186 3.024237 4.706709 2.235354 5.885087 1.102193 8.017734 9.228980 5.853992 6.216171 0.000000 2.424149 6.839636 8.352318 6.911053 6.763151 8.233661 6.088879 4.674923 4.412342 7.072052 8.411347 9.862389 10.079105 3.412074 2.728479 2.065893 2.638810 7.009613 6.205012 7.194730 4.643332 7.877701 4.050349 9.151311 2.185960 1.099333 4.384121 4.722240 9.047238 0.000000 C9H4ClF15O 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 0 444.5247479999997 AuxInfo=1/0/N:23,26,24,21,22,25,19,20,18,1,16,12,13,8,9,10,11,14,15,4,5,6,7,2,3,17/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:30ClFFFFFFFFFFFFFFFOCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;s2s3;s4s5s18;s6s7s18;s8s9s19;s10s11s20;s17s21;s12s13s22;s14s15s17;s1s16s25;s23;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3868316 0.0883956 0.0846855 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= 14196 NPrTT= 75248 LenC2= 10908 LenP2D= 34007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.31D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 255 255 255 256 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2375.91014101513 -2375.71341396386 0.196727051269 -2376.30174936872 -0.588335404856 -2376.30909504014 -0.007345671418 -2376.32048632742 -0.011391287280 -2376.32090162896 -0.000415301547 -2376.32094467778 -0.000043048816 -2376.32095071112 -0.000006033343 -2376.32098137095 -0.000030659828 -2376.32098247632 -0.000001105373 -2376.32098234388 0.000000132441 -2376.32098268472 -0.000000340840 -2376.32098268917 -0.000000004442 -2376.32098268946 -0.000000000295 -2376.32098268953 -0.000000000073 -2376.32098268949 0.000000000044 -2376.32098269 16 2.367309353198e+03 -1.192622787219e+04 4.037271741427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510373. IVT= 250894 IEndB= 250894 NGot= 939524096 MDV= 208640552 LenX= 208640552 LenY= 208563935 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= 38226 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741268973. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.96D-14 1.08D-09 XBig12= 1.19D+02 3.60D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.96D-14 1.08D-09 XBig12= 4.63D+01 7.96D-01. 90 vectors produced by pass 2 Test12= 1.96D-14 1.08D-09 XBig12= 3.09D-01 5.19D-02. 90 vectors produced by pass 3 Test12= 1.96D-14 1.08D-09 XBig12= 8.56D-04 2.72D-03. 90 vectors produced by pass 4 Test12= 1.96D-14 1.08D-09 XBig12= 3.39D-07 3.62D-05. 16 vectors produced by pass 5 Test12= 1.96D-14 1.08D-09 XBig12= 6.04D-11 7.69D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.08D-09 XBig12= 1.97D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 469 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.368 5.130 113.042 0.361 0.352 99.899 189.422 15.263 205.023 1.237 0.283 179.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2861.700S 2017-07-19T06:06:01.000+02:00 -100.73898 -24.37407 -24.37291 -24.36832 -24.36353 -24.36323 -24.35927 -24.35033 -24.34695 -24.34181 -24.33752 -24.33138 -24.32988 -24.32414 -24.32258 -24.31578 -18.87103 -10.18216 -10.17466 -10.17448 -10.16644 -10.15828 -10.15268 -10.12825 -10.08690 -10.03879 -9.21770 -7.04436 -7.02952 -7.02894 -1.24791 -1.22986 -1.22053 -1.20715 -1.19775 -1.19073 -1.18566 -1.18296 -1.17349 -1.16980 -1.15628 -1.14626 -1.14500 -1.13705 -1.12689 -1.04875 -0.83509 -0.82741 -0.80501 -0.77516 -0.74088 -0.71215 -0.68789 -0.66165 -0.62292 -0.61420 -0.59934 -0.59530 -0.59254 -0.58139 -0.57221 -0.56432 -0.56150 -0.55199 -0.54719 -0.54373 -0.54029 -0.53515 -0.53210 -0.52047 -0.51673 -0.50946 -0.49482 -0.47117 -0.46431 -0.45939 -0.45578 -0.45263 -0.44361 -0.43203 -0.42753 -0.42632 -0.42467 -0.42222 -0.42001 -0.41849 -0.41428 -0.41253 -0.40987 -0.40567 -0.40378 -0.39898 -0.39518 -0.39452 -0.39012 -0.38935 -0.38754 -0.38378 -0.37890 -0.37648 -0.37494 -0.36707 -0.36319 -0.35546 -0.35284 -0.34586 -0.32472 -0.30337 -0.29893 -0.11456 -0.11108 -0.08076 -0.07889 -0.07237 -0.04798 -0.03508 -0.02713 -0.00207 0.00579 0.01111 0.02119 0.02794 0.03138 0.04114 0.05112 0.05711 0.06784 0.07308 0.08993 0.09317 0.10673 0.11018 0.11714 0.12864 0.13132 0.13771 0.15573 0.16450 0.21396 0.22044 0.22202 0.23409 0.25043 0.25606 0.26285 0.26681 0.27468 0.27656 0.28007 0.28829 0.29594 0.30072 0.30746 0.32259 0.32958 0.36955 0.37372 0.37941 0.39345 0.40085 0.41193 0.43336 0.44579 0.45841 0.48175 0.51962 0.56127 0.57358 0.62969 0.64085 0.64901 0.65741 0.66710 0.68752 0.70300 0.71525 0.72321 0.74066 0.74637 0.75296 0.76055 0.76720 0.78086 0.78491 0.79929 0.81111 0.82317 0.82822 0.83123 0.85288 0.86533 0.87104 0.88046 0.89129 0.90841 0.91622 0.92647 0.93380 0.94548 0.94741 0.95511 0.97260 0.98240 0.99073 0.99429 0.99856 1.00735 1.01953 1.02161 1.03512 1.04129 1.04673 1.06522 1.07509 1.08288 1.08983 1.09724 1.10692 1.11220 1.11583 1.12440 1.16403 1.16967 1.19552 1.20277 1.22106 1.24053 1.26830 1.30159 1.34938 1.67116 1.71763 1.76719 1.78377 1.80224 1.83165 1.88246 1.92577 1.95245 1.96685 1.99100 2.01392 2.05021 2.05791 2.07040 2.07393 5.85333 5.86565 5.87459 8.61449 22.12108 22.23232 22.26811 22.34884 22.38907 22.40662 22.41369 22.43383 22.49287 41.46773 52.84248 52.86390 52.87962 52.88914 52.90124 52.92137 52.93151 52.93550 52.95037 52.95468 52.96402 52.96990 52.97078 52.97980 52.99977 217.49027 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 Cl F F F F F F F F F F F F F F F O C C C C C C C C C H H H H 0.049573 -0.134305 -0.132490 -0.139174 -0.130627 -0.113243 -0.133707 -0.141967 -0.133644 -0.136861 -0.125210 -0.152818 -0.157251 -0.158153 -0.166631 -0.137859 -0.233209 0.242979 0.238357 0.250505 0.279308 0.256213 -0.328844 0.078103 0.430870 -0.290985 0.281219 0.293627 0.246758 0.299469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl F F F F F F F F F F F F F F F O C C C C C C C C C 0.049573 -0.134305 -0.132490 -0.139174 -0.130627 -0.113243 -0.133707 -0.141967 -0.133644 -0.136861 -0.125210 -0.152818 -0.157251 -0.158153 -0.166631 -0.137859 -0.233209 0.242979 0.238357 0.250505 0.279308 0.256213 0.246001 0.324861 0.430870 0.008483 0.00000 -8.44689787e-02 9.14929518e-01 1.52111096e-02 1.37367584e+02 5.12982641e+00 1.13041867e+02 3.61439703e-01 3.52207495e-01 9.98989616e+01 -7.6788 -1.7825 -0.0016 -0.0006 -0.0005 4.4145 6.9651 14.5376 24.6281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.1311 14.4979 24.5604 35.5619 48.9659 54.3344 55.6766 70.1648 89.2525 104.7548 114.6245 126.1751 132.7539 150.3324 171.5680 183.6438 199.1637 214.1743 225.2688 242.0003 249.2867 254.5647 262.9757 277.2878 282.9335 288.5848 296.4293 302.3725 308.2010 320.9655 334.9873 347.0921 373.1150 407.0188 417.7758 424.7058 441.9341 465.5233 491.3583 508.8066 515.6230 557.5504 566.7632 575.4538 585.3955 638.7725 718.9086 738.6735 751.3225 780.5309 834.3852 883.2961 892.6509 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