Gaussian 09 GINC-KIMIK2110 CBGUSER 000150784 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.93536999999998 0 1 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32575.inp" -scrdir="/scratch/" chk=000150784.chk nprocshared=8 mem=21GB #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 000150784 1 2 3 4 5 6 7 8 9 10 11 127 16 16 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 5 5 5 4 6 11 6 5 6 7 8 9 10 2.1276 1.3594 0.9809 1.2245 1.5248 1.5154 1.096 1.0957 1.0955 1.0962 estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 1 5 5 6 4 4 4 8 8 9 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 5 6 7 6 7 7 8 9 10 9 10 10 3 4 4 111.8601 110.7438 106.9324 110.9871 111.1552 108.3851 108.6295 110.4681 111.1467 112.1037 107.87 107.2363 107.8286 122.7309 112.3022 124.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 4 8 9 10 8 9 10 8 9 10 2 3 2 3 2 3 0.0943 179.8277 -177.5876 62.7057 -58.0523 -58.8695 -178.5762 60.6659 60.443 -59.2637 179.9783 -90.0063 89.7201 149.0092 -31.2644 29.8429 -150.4307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 11 11 11 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= 1035 NPrTT= 5076 LenC2= 1027 LenP2D= 4013. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 5.53D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00558 0.02218 0.03445 0.04503 0.05560 0.05696 0.05832 0.10351 0.13566 0.15468 0.15979 0.16110 0.16419 0.17581 0.22133 0.24972 0.25232 0.29588 0.30716 0.34103 0.34137 0.34168 0.35001 0.49241 0.51300 0.90723 RFO step: Lambda=-4.12915125D-06 EMin= 4.33853297D-03 1 2 3 0.00216338 0.00000364 0.00000000 0.00000271 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 4.24764 2.64438 1.88190 2.36187 2.88799 2.87144 2.07816 2.09304 2.08183 2.08111 1.91156 1.92492 1.86107 1.78266 1.97283 1.98891 1.91991 1.90534 1.93516 1.93651 1.89409 1.88315 1.90836 2.14503 1.93393 2.20390 -0.05876 3.10912 3.09071 1.00490 -1.11933 -1.11097 3.08641 0.96217 1.09791 -0.98790 -3.11213 -1.49044 1.67852 2.67476 -0.43945 0.42971 -2.68451 0.00015 -0.00012 -0.00034 -0.00053 -0.00023 -0.00014 0.00012 0.00002 0.00002 0.00013 0.00000 -0.00002 -0.00033 0.00014 0.00038 -0.00025 0.00004 0.00012 0.00009 0.00023 -0.00013 -0.00018 -0.00015 0.00002 0.00002 -0.00004 0.00003 0.00000 0.00005 0.00008 0.00005 -0.00013 -0.00010 -0.00013 0.00004 0.00007 0.00004 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00119 -0.00019 -0.00033 -0.00070 -0.00064 -0.00116 -0.00037 -0.00025 -0.00039 -0.00023 0.00001 0.00003 -0.00076 0.00096 0.00038 -0.00046 -0.00013 0.00072 0.00047 -0.00025 -0.00037 -0.00035 -0.00024 -0.00043 0.00062 -0.00019 0.00023 0.00059 0.00045 0.00016 0.00032 -0.00024 -0.00053 -0.00038 -0.00049 -0.00078 -0.00063 -0.00018 0.00020 0.00007 0.00044 0.00050 0.00087 0.00112 0.00011 -0.00046 -0.00010 -0.00054 0.00015 0.00063 0.00027 0.00032 0.00060 -0.00018 -0.00092 -0.00222 -0.00035 0.00159 -0.00035 0.00185 0.00015 0.00035 0.00185 -0.00085 -0.00097 -0.00062 0.00031 -0.00033 0.00003 0.00059 -0.00003 -0.00051 0.00024 -0.00048 -0.00291 -0.00217 -0.00288 0.00074 0.00149 0.00077 0.00115 0.00050 0.00284 0.00218 0.00048 -0.00017 0.00231 -0.00008 -0.00079 -0.00080 -0.00118 -0.00100 0.00026 0.00001 -0.00007 0.00037 -0.00017 -0.00088 -0.00298 0.00061 0.00197 -0.00081 0.00171 0.00087 0.00082 0.00160 -0.00122 -0.00132 -0.00086 -0.00012 0.00029 -0.00017 0.00083 0.00056 -0.00005 0.00040 -0.00016 -0.00315 -0.00270 -0.00326 0.00025 0.00070 0.00014 0.00098 0.00070 0.00290 0.00263 0.00097 0.00070 4.24995 2.64429 1.88111 2.36107 2.88681 2.87044 2.07842 2.09306 2.08176 2.08148 1.91140 1.92404 1.85809 1.78327 1.97481 1.98809 1.92162 1.90621 1.93598 1.93811 1.89287 1.88182 1.90750 2.14491 1.93422 2.20373 -0.05794 3.10968 3.09066 1.00530 -1.11949 -1.11413 3.08370 0.95891 1.09816 -0.98720 -3.11199 -1.48947 1.67922 2.67767 -0.43683 0.43068 -2.68381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000527 0.000159 0.006390 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.017335e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 5 5 5 4 6 11 6 5 6 7 8 9 10 2.2478 1.3993 0.9959 1.2498 1.5283 1.5195 1.0997 1.1076 1.1017 1.1013 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 6 1 1 1 5 5 6 4 4 4 8 8 9 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 5 6 7 6 7 7 8 9 10 9 10 10 3 4 4 109.5245 110.29 106.6316 102.1389 113.035 113.956 110.0027 109.168 110.8766 110.9537 108.5233 107.8963 109.3412 122.9009 110.8059 126.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 11 11 1 1 1 6 6 6 7 7 7 1 1 5 5 7 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 3 4 8 9 10 8 9 10 8 9 10 2 3 2 3 2 -3.3668 178.1393 177.0848 57.5768 -64.1329 -63.6539 176.838 55.1284 62.9056 -56.6025 -178.3122 -85.3962 96.1723 153.2526 -25.1789 24.6203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 3.571110 0.000000 3.630087 2.268808 0.000000 2.127646 2.389134 2.433684 0.000000 3.024910 3.651717 2.872024 1.524809 0.000000 2.949816 1.359398 1.224517 1.515407 2.507856 0.000000 2.719983 2.462815 3.238708 1.095956 2.140166 2.135103 0.000000 4.022210 3.781615 3.001619 2.166601 1.095730 2.752719 2.482140 0.000000 3.207260 4.489588 3.941641 2.174910 1.095450 3.466085 2.484469 1.771239 0.000000 3.176904 4.108249 2.724029 2.187376 1.096201 2.791721 3.072068 1.764684 1.771154 0.000000 4.345728 0.980912 2.389721 3.261289 4.396383 1.950166 3.420055 4.427127 5.319614 4.715485 0.000000 3.4137088 1.1795429 1.0117026 -1.04981 -0.96236 -0.75857 -0.64466 -0.63151 -0.54643 -0.47512 -0.43494 -0.42540 -0.39687 -0.36838 -0.35758 -0.33512 -0.31999 -0.29278 -0.25288 -0.23644 -0.23444 -0.09399 -0.02646 0.02092 0.03843 0.04484 0.06000 0.10958 0.12306 0.14188 0.16420 0.16910 0.18369 0.19221 0.23656 0.25676 0.27043 0.30526 0.33802 0.35988 0.37188 0.41186 0.42233 0.49281 0.58377 0.61387 0.63329 0.66306 0.69912 0.76080 0.78155 0.79492 0.81056 0.85740 0.90641 0.96289 1.01367 1.06878 1.07759 1.11034 1.24347 1.53781 1.65618 12.73309 22.35240 22.52987 22.61743 41.43553 41.51462 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 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 -18.82495 -18.77609 -10.05189 -9.97000 -9.90569 -1.04981 -0.96236 -0.75857 -0.64466 -0.63151 -0.54643 -0.47512 -0.43494 -0.42540 -0.39687 -0.36838 -0.35758 -0.33512 -0.31999 -0.29278 -0.25288 -0.23644 -0.23444 -0.09399 -0.02646 0.02092 0.03843 0.04484 0.06000 0.10958 0.12306 0.14188 0.16420 0.16910 0.18369 0.19221 0.23656 0.25676 0.27043 0.30526 0.33802 0.35988 0.37188 0.41186 0.42233 0.49281 0.58377 0.61387 0.63329 0.66306 0.69912 0.76080 0.78155 0.79492 0.81056 0.85740 0.90641 0.96289 1.01367 1.06878 1.07759 1.11034 1.24347 1.53781 1.65618 12.73309 22.35240 22.52987 22.61743 41.43553 41.51462 0.00002 0.00005 -0.00015 0.00021 -0.00007 0.00435 0.00177 0.16767 0.33537 0.31262 -0.15876 -0.02167 0.14344 0.01014 0.05113 0.02547 0.04273 0.01090 -0.06044 0.00389 0.00147 0.00193 0.00147 -0.14039 -0.08864 -0.01833 -0.02524 -0.02132 0.00689 0.00907 0.07323 -0.00397 0.00523 0.00377 0.00547 0.03565 -0.00128 0.07369 -0.00800 0.03931 0.00480 -0.03820 -0.00352 0.10233 0.05727 -0.03190 -0.03181 -0.05767 -0.00128 -0.08833 -0.07528 -0.00022 0.03419 0.02847 -0.07084 0.00814 0.00072 0.03288 -0.02317 0.04176 0.02808 0.00161 -0.01280 0.02362 0.00503 -1.89240 0.05037 -0.02130 0.04085 -0.01073 -0.00678 -0.00020 0.00001 0.00093 0.00106 0.00056 0.00057 -0.00313 0.11994 0.30518 0.29275 -0.17615 -0.02066 0.18177 0.01564 0.08464 0.05126 0.06034 0.01992 -0.12095 0.00915 0.01095 0.00931 -0.01044 -0.42049 -0.25948 -0.06561 -0.14937 -0.15264 -0.05189 -0.09362 0.31449 -0.05357 0.26178 -0.12857 0.07203 0.14091 -0.12566 -0.11882 0.12896 0.22777 0.24512 -0.65353 0.06201 1.21307 0.22940 -0.06803 0.02620 -0.22233 -0.00336 -0.26534 -0.07921 -0.11041 0.05042 -0.12770 0.05805 0.41760 -0.00604 0.06812 -0.13131 0.21087 0.06595 -0.15329 -0.13710 0.02187 0.18811 2.54242 -0.11979 0.00024 -0.04087 0.02688 -0.00807 0.00001 0.00001 -0.00024 0.00041 0.00001 0.00223 0.00050 0.03928 0.03176 0.00098 0.03378 -0.02301 -0.10016 0.01346 -0.00309 -0.02128 -0.10576 0.00517 0.20688 -0.01291 0.21991 -0.18959 0.36337 -0.22157 -0.03483 -0.10671 -0.01409 -0.03846 -0.16680 -0.05530 0.00429 0.00547 0.00872 0.00285 -0.03399 -0.02675 -0.00388 0.02673 -0.01525 0.02249 -0.01797 0.07801 0.05995 -0.10943 -0.04510 0.02436 0.01630 -0.31409 0.02926 -0.01818 0.55540 0.50411 -1.02932 -0.04667 0.13368 0.18578 -0.20323 -0.03771 -0.46574 0.35348 0.14580 -0.23934 -0.30420 -0.01179 0.04461 -0.12097 0.00297 -0.01923 0.01723 -0.00245 -0.00272 -0.00005 0.00004 -0.00008 0.00055 -0.00021 0.00105 0.00027 0.04921 0.01765 0.02232 0.02957 0.00673 -0.11993 -0.02488 -0.12372 -0.02097 -0.04469 -0.00842 0.21648 -0.00318 -0.09599 0.41836 -0.04725 -0.22372 -0.09980 0.02692 -0.01868 -0.20927 -0.02571 -0.04613 0.05141 -0.00629 -0.06560 -0.01238 0.03653 0.00947 0.04831 0.03845 -0.07356 -0.03578 0.02043 0.04504 -0.00946 -0.17219 0.03155 0.03903 -0.10145 -0.11012 -0.05229 0.54875 0.30090 0.03594 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.03596 0.95440 0.94956 0.90829 0.98009 0.66399 0.58350 0.69780 0.02860 0.03306 0.02798 1.13229 0.85945 0.95233 0.86712 1.04620 1.20025 1.23023 0.23201 0.41795 0.44629 1.13250 0.85919 0.97670 0.83937 1.25923 1.08591 1.04922 0.39873 0.33738 0.26270 1.17437 0.81415 0.71701 0.78643 0.82829 0.84912 0.92797 0.12713 0.12179 0.29188 1.17422 0.81437 0.72671 0.67148 0.92730 0.84502 0.95228 0.20650 0.08355 0.22457 1.17460 0.81405 0.80913 0.17668 0.88318 0.76642 0.81205 0.08321 0.11746 0.10430 0.50905 0.17080 0.51165 0.25283 0.51142 0.24510 0.50788 0.22440 0.47626 0.13715 0.5132 0.3041 1.7175 1.8181 -45.3156 -50.4431 -52.3567 -3.7481 1.6059 3.9664 4.0562 -1.0712 -2.9849 -3.7481 1.6059 3.9664 103.7701 54.5435 20.6117 24.2381 7.4642 7.0163 21.4651 16.7696 2.7806 -0.2520 -636.7927 -440.8632 -171.9816 -110.0001 -20.6211 -82.9924 -18.8404 -34.6217 -28.0774 -172.2116 -148.0939 -101.0052 4.0284 -1.2980 -27.0384 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 3.601725 0.000000 3.813647 2.328156 0.000000 2.247754 2.403663 2.473509 0.000000 3.125764 3.716272 2.930971 1.528258 0.000000 3.052282 1.399344 1.249845 1.519503 2.542004 0.000000 2.702104 2.458942 3.300890 1.099716 2.215796 2.159041 0.000000 4.132944 3.886143 3.082781 2.161915 1.107590 2.816747 2.571981 0.000000 3.235566 4.541997 3.999651 2.179256 1.101656 3.495218 2.556385 1.793233 0.000000 3.302871 4.128450 2.730311 2.179939 1.101276 2.775284 3.121582 1.785838 1.797242 0.000000 4.367735 0.995857 2.414318 3.274913 4.464460 1.970119 3.436611 4.551827 5.379119 4.724904 0.000000 3.2929567 1.1097468 0.9484521 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1035 NPrTT= 5076 LenC2= 1026 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 6.11D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -278.703360203397 -278.642623874811 0.060736328586 -278.801797107421 -0.159173232610 -278.775033693908 0.026763413513 -278.854600265463 -0.079566571555 -278.870201199637 -0.015600934175 -278.870328141312 -0.000126941674 -278.870352376614 -0.000024235302 -278.870353904187 -0.000001527573 -278.870353958957 -0.000000054770 -278.870353965962 -0.000000007005 -278.870353966081 -0.000000000120 -278.870353966087 -0.000000000005 -278.870353966 13 2.699970104379e+02 -1.078303941658e+03 3.146110538892e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4192875. IVT= 34689 IEndB= 34689 NGot= 2818572288 MDV= 2815269754 LenX= 2815269754 LenY= 2815264272 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.01911707e-01 1.19646739e-01 6.75715171e-01 1 2 3 4 5 6 7 8 9 10 11 53 8 8 6 6 6 1 1 1 1 1 -0.015182422 -0.019361301 -0.007664197 0.002339059 -0.018167978 0.024047265 0.014556509 0.022928470 -0.031683373 0.013521749 0.021765620 0.013962334 -0.004826638 0.003945566 -0.005423451 -0.018612963 -0.002912059 0.008398654 -0.003205917 -0.010329489 0.001805164 0.004874949 0.003781459 0.004046672 -0.004475658 -0.001168103 0.002636355 0.001119263 -0.000219514 -0.004129379 0.009892070 -0.000262671 -0.005996044 0.031683373 0.012333594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -278.877300808966 -278.877331308451 -0.000030499484 -278.877316917927 0.000014390524 -278.877335700387 -0.000018782460 -278.877336811829 -0.000001111443 -278.877336910983 -0.000000099154 -278.877336916599 -0.000000005616 -278.877336916805 -0.000000000206 -278.877336916843 -0.000000000038 -278.877336916842 0.000000000000 -278.877336916845 -0.000000000002 -278.877336917 11 2.696670248729e+02 -1.069983262195e+03 3.106602827361e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4192875. IVT= 34689 IEndB= 34689 NGot= 2818572288 MDV= 2815269754 LenX= 2815269754 LenY= 2815264272 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= 2556 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 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 -18.826705 -18.784600 -10.057861 -9.981128 -9.913492 -1.033387 -0.954107 -0.751411 -0.641521 -0.625819 -0.539289 -0.475782 -0.428242 -0.426491 -0.393060 -0.371758 -0.360729 -0.341685 -0.311494 -0.292017 -0.254989 -0.236590 -0.236105 -0.115601 -0.036724 0.017541 0.036476 0.042428 0.058051 0.105002 0.114717 0.132136 0.155761 0.163636 0.174496 0.188973 0.225158 0.253101 0.265042 0.304326 0.340226 0.351038 0.361126 0.409708 0.417723 0.468476 0.570869 0.614148 0.629020 0.673267 0.699946 0.748141 0.782978 0.787430 0.815317 0.832027 0.899558 0.951288 1.008569 1.056131 1.071627 1.103562 1.213025 1.539838 1.650905 12.408330 22.332991 22.517268 22.602129 41.431379 41.505752 29.116161 29.117148 15.958311 15.959273 15.956817 2.512054 2.854350 1.367397 1.101645 1.148078 1.715619 1.370076 1.369454 2.149293 1.314312 1.552893 1.589387 1.652576 1.065754 2.380670 2.066677 0.656541 0.859026 1.505514 1.970630 1.165483 0.411770 0.407593 0.624314 1.423810 1.503871 1.619068 1.093534 1.113650 1.317800 1.307256 1.683576 1.297346 1.449159 1.482272 1.609242 2.065685 1.902279 1.332830 2.232722 3.392830 2.860514 2.205636 2.594968 2.183857 2.038343 1.668551 1.480153 2.946481 2.279244 2.447791 2.961626 2.711150 2.696549 2.511644 2.583317 2.607474 2.550190 4.841197 5.181535 2.825462 57.378860 57.395895 57.369265 105.854266 105.843345 2.696670248729D+02 PT199.600S Sat Sep 2 20:52:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C H H H H H 0.136784 -0.384115 -0.200932 -0.638145 -0.625982 0.258931 0.320152 0.235520 0.243474 0.267723 0.386589 0.00000 -1.03339 -0.95411 -0.75141 -0.64152 -0.62582 -0.53929 -0.47578 -0.42824 -0.42649 -0.39306 -0.37176 -0.36073 -0.34169 -0.31149 -0.29202 -0.25499 -0.23659 -0.23610 -0.11560 -0.03672 0.01754 0.03648 0.04243 0.05805 0.10500 0.11472 0.13214 0.15576 0.16364 0.17450 0.18897 0.22516 0.25310 0.26504 0.30433 0.34023 0.35104 0.36113 0.40971 0.41772 0.46848 0.57087 0.61415 0.62902 0.67327 0.69995 0.74814 0.78298 0.78743 0.81532 0.83203 0.89956 0.95129 1.00857 1.05613 1.07163 1.10356 1.21302 1.53984 1.65090 12.40833 22.33299 22.51727 22.60213 41.43138 41.50575 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 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 -18.82671 -18.78460 -10.05786 -9.98113 -9.91349 -1.03339 -0.95411 -0.75141 -0.64152 -0.62582 -0.53929 -0.47578 -0.42824 -0.42649 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1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.03829 0.95102 0.93696 0.88255 0.99790 0.67981 0.59110 0.74633 0.02917 0.03082 0.03187 1.13238 0.85937 0.95586 0.88885 1.04793 1.18341 1.21092 0.25696 0.41576 0.44918 1.13256 0.85913 0.98031 0.85212 1.24669 1.08469 1.03724 0.39972 0.34518 0.27493 1.17450 0.81413 0.72481 0.77185 0.81259 0.82666 0.91083 0.12597 0.14516 0.27369 1.17423 0.81439 0.72678 0.68360 0.92394 0.84189 0.94958 0.20062 0.08930 0.21445 1.17469 0.81405 0.81076 0.20534 0.86961 0.75674 0.79610 0.08454 0.11147 0.10369 0.50669 0.16623 0.50550 0.26158 0.50809 0.24864 0.50504 0.22876 0.47131 0.14319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C H H H H H 0.084175 -0.400621 -0.212566 -0.580181 -0.618783 0.273006 0.327078 0.232927 0.243269 0.266192 0.385505 0.00000 1.63161866e-01 1.83124252e-01 6.59214310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4147 0.4655 1.6756 1.7878 -46.0609 -50.5154 -52.5471 -4.2789 1.1572 3.8930 3.6469 -0.8076 -2.8393 -4.2789 1.1572 3.8930 103.8340 57.9111 16.8105 24.2014 7.9596 5.6140 22.4444 18.5927 1.7952 0.3799 -668.8102 -479.2083 -166.0025 -124.4782 -16.1144 -94.7698 -13.5228 -29.0042 -25.2419 -181.1783 -154.4200 -107.7912 5.8208 0.8029 -32.9005 0 -278.8773369 1.995E-9 2.315E-4 2.7114016,-0.6004292,-2.1109724,-3.1812629,0.8603851,2.8943803 C01 [X(C3H5I1O2)] 0.1631619 0.1831243 0.6592143 @ 0.000017495 -0.000099065 -0.000233900 0.000227602 0.000012322 -0.000234237 -0.000210566 -0.000264701 0.000403777 0.000354899 0.000511994 0.000037569 0.000097122 -0.000707873 0.000193675 0.000098239 0.000001984 -0.000359500 -0.000117216 0.000080818 0.000138275 -0.000085711 0.000093547 -0.000010930 -0.000031362 0.000099152 -0.000022421 -0.000054575 0.000224985 -0.000075734 -0.000295926 0.000046839 0.000163426 194.93536999999998 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000150784 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.93536999999998 0 1 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-802.inp" -scrdir="/scratch/" chk=000150784-Freq.chk nprocshared=8 mem=21GB #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 000150784 1 2 3 4 5 6 7 8 9 10 11 127 16 16 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 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 (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| 0.000737 0.000246 0.018571 0.009146 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.746124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 210.7786052413 71 159 71 23 23 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 3.601725 0.000000 3.813647 2.328156 0.000000 2.247754 2.403663 2.473509 0.000000 3.125765 3.716272 2.930971 1.528258 0.000000 3.052281 1.399344 1.249845 1.519504 2.542004 0.000000 2.702103 2.458941 3.300890 1.099716 2.215796 2.159041 0.000000 4.132944 3.886143 3.082782 2.161915 1.107590 2.816748 2.571982 0.000000 3.235566 4.541998 3.999652 2.179256 1.101656 3.495219 2.556385 1.793233 0.000000 3.302871 4.128450 2.730311 2.179939 1.101276 2.775284 3.121582 1.785839 1.797242 0.000000 4.367735 0.995857 2.414318 3.274913 4.464460 1.970119 3.436611 4.551827 5.379120 4.724904 0.000000 C3H5IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:5,4,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; 3.2929559 1.1097468 0.9484520 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= 1035 NPrTT= 5076 LenC2= 1026 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 6.11D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -278.714802216528 -278.624746618315 0.090055598213 -278.795223686003 -0.170477067688 -278.751235031531 0.043988654472 -278.867276799510 -0.116041767979 -278.877119889205 -0.009843089695 -278.877335064930 -0.000215175725 -278.877357040912 -0.000021975982 -278.877360324761 -0.000003283849 -278.877360508909 -0.000000184148 -278.877360530380 -0.000000021471 -278.877360530523 -0.000000000143 -278.877360530526 -0.000000000003 -278.877360530524 0.000000000002 -278.877360531 14 2.696670669825e+02 -1.069983282134e+03 3.106602493799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4192991. IVT= 34805 IEndB= 34805 NGot= 2818572288 MDV= 2815269638 LenX= 2815269638 LenY= 2815264156 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572103 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4159985. 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 35 vectors produced by pass 0 Test12= 3.07D-15 2.78D-09 XBig12= 1.50D+02 9.23D+00. AX will form 35 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 3.06D+01 1.17D+00. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 1.11D-01 5.19D-02. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 5.85D-05 1.05D-03. 20 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 4.06D-09 1.03D-05. 3 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 5.43D-13 1.23D-07. InvSVY: IOpt=1 It= 1 EMax= 9.71D-16 Solved reduced A of dimension 157 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.655 -7.968 53.375 3.282 -0.416 42.325 149.440 -26.664 81.668 4.625 5.992 83.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT112.700S Sat Sep 2 20:52:53 2017 -18.82670 -18.78460 -10.05786 -9.98113 -9.91349 -1.03339 -0.95411 -0.75141 -0.64152 -0.62582 -0.53929 -0.47578 -0.42824 -0.42649 -0.39306 -0.37176 -0.36073 -0.34169 -0.31149 -0.29202 -0.25499 -0.23659 -0.23612 -0.11560 -0.03672 0.01756 0.03650 0.04242 0.05809 0.10500 0.11472 0.13213 0.15575 0.16364 0.17450 0.18897 0.22515 0.25308 0.26503 0.30430 0.34022 0.35101 0.36112 0.40975 0.41771 0.46848 0.57086 0.61414 0.62902 0.67329 0.69992 0.74811 0.78309 0.78743 0.81534 0.83204 0.89957 0.95130 1.00856 1.05613 1.07162 1.10356 1.21303 1.53984 1.65091 12.40839 22.33299 22.51727 22.60213 41.43138 41.50576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C H H H H H 0.084175 -0.400618 -0.212554 -0.580185 -0.618759 0.272964 0.327100 0.232933 0.243264 0.266187 0.385494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 I O O C C C 0.084175 -0.015124 -0.212554 -0.253085 0.123625 0.272964 0.00000 -3.19040253e-01 1.13231374e-01 -6.16598737e-01 8.16554181e+01 -7.96838007e+00 5.33747031e+01 3.28173331e+00 -4.15879040e-01 4.23250052e+01 -18.2080 -6.7419 -0.0009 -0.0008 -0.0008 14.4774 57.2126 132.2279 229.2987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.0165 132.2258 229.2854 239.1285 254.7476 391.3371 489.3084 580.6074 615.7879 712.7021 799.9318 977.6875 1031.9214 1066.9671 1094.6552 1171.2320 1249.7258 1349.8922 1397.9223 1459.3912 1464.1899 1654.2123 2989.3361 3087.8473 3105.5530 3131.0767 3516.2217 8.6135 8.9166 1.4524 2.2321 2.5655 4.7038 3.4496 4.3195 1.2521 5.3019 3.2477 1.3907 2.9280 1.4759 2.0261 1.3537 1.4947 2.0167 1.2034 1.0430 1.0503 8.6149 1.0407 1.0926 1.0891 1.0999 1.0642 0.0165 0.0919 0.0450 0.0752 0.0981 0.4244 0.4866 0.8579 0.2797 1.5867 1.2244 0.7832 1.8370 0.9900 1.4304 1.0941 1.3754 2.1652 1.3856 1.3088 1.3266 13.8894 5.4791 6.1379 6.1884 6.3533 7.7521 1.6701 0.4338 1.2208 1.0936 2.8789 9.8670 22.0774 12.7173 163.3910 19.7290 4.0405 22.6202 242.9744 27.3089 63.9056 25.4880 3.2110 52.1558 20.4129 14.0391 13.8110 232.6421 11.3030 8.7829 3.3531 8.4001 35.0776 53 8 8 6 6 6 1 1 1 1 1 0.00 0.02 0.04 -0.37 0.17 -0.22 0.36 -0.19 0.21 0.01 -0.09 -0.09 -0.03 -0.06 -0.23 0.03 -0.05 -0.01 0.03 -0.19 -0.07 -0.02 -0.11 -0.32 -0.03 -0.08 -0.25 -0.09 0.04 -0.24 -0.36 0.18 -0.18 0.13 0.03 -0.01 -0.38 0.00 -0.01 -0.35 0.09 -0.09 -0.04 -0.18 0.11 -0.05 -0.17 0.08 -0.22 -0.05 0.02 -0.02 -0.19 0.11 -0.07 -0.19 0.12 -0.07 -0.16 0.05 -0.02 -0.15 0.08 -0.60 0.17 -0.10 -0.02 0.02 0.00 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.04 -0.01 0.16 -0.04 0.02 0.00 -0.03 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