Gaussian 09 GINC-KIMIK2196 CBGUSER 000008024 EM64L-G09RevD.01 16-Apr-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 64.04220000000001 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-92908.inp" -scrdir="/scratch/" chk=000008024.chk nprocshared=24 mem=100GB #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 000008024 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 4 4 5 5 2 3 4 6 5 7 8 9 10 11 1.367 1.3515 1.3346 1.0821 1.3347 1.082 1.0843 1.0842 1.0843 1.0842 estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 4 1 1 5 2 2 8 3 3 10 1 2 2 2 3 3 3 4 4 4 5 5 5 3 4 6 6 5 7 7 8 9 9 10 11 11 117.9712 124.9726 115.1133 119.914 124.9672 115.528 119.5048 120.6451 121.0193 118.3356 120.6469 121.0405 118.3126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 6 6 1 1 7 7 1 1 1 1 2 2 2 2 3 3 3 3 2 2 3 3 4 4 4 4 5 5 5 5 4 6 5 7 8 9 8 9 10 11 10 11 180.0 0.0 180.0 0.0 179.9939 0.0062 -0.0061 -179.9938 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 100 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= 903 NPrTT= 4588 LenC2= 888 LenP2D= 3510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.07D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02128 0.02333 0.02705 0.02766 0.02952 0.02952 0.02953 0.02953 0.12898 0.16000 0.16000 0.16000 0.16023 0.16269 0.20836 0.22056 0.24246 0.35482 0.35490 0.35510 0.35718 0.35750 0.36496 0.45487 0.52764 0.58418 0.60448 RFO step: Lambda=-3.22351907D-06 EMin= 2.12786129D-02 1 2 3 0.00196479 0.00000305 0.00000000 0.00000167 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.65728 2.65681 2.55562 2.08114 2.55565 2.08134 2.06504 2.06573 2.06504 2.06577 2.06421 2.11539 2.01694 2.15085 2.11620 2.01727 2.14972 2.08744 2.12323 2.07252 2.08681 2.12389 2.07248 3.14159 0.00000 3.14159 0.00000 -3.14159 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00031 0.00039 -0.00056 -0.00038 -0.00056 -0.00043 -0.00030 0.00004 -0.00029 0.00002 -0.00038 0.00028 -0.00014 -0.00014 0.00017 -0.00015 -0.00003 0.00024 -0.00022 -0.00002 0.00030 -0.00027 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00182 0.00226 -0.00033 -0.00079 -0.00049 -0.00085 -0.00003 -0.00040 -0.00001 -0.00042 -0.00171 -0.00030 -0.00054 0.00084 -0.00060 -0.00091 0.00150 0.00055 -0.00098 0.00043 0.00051 -0.00096 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00048 -0.00055 -0.00068 -0.00033 -0.00055 -0.00044 -0.00083 0.00054 -0.00082 0.00049 -0.00062 0.00116 -0.00022 -0.00095 0.00087 -0.00013 -0.00074 0.00111 -0.00066 -0.00046 0.00151 -0.00103 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00133 0.00171 -0.00101 -0.00113 -0.00104 -0.00129 -0.00086 0.00014 -0.00082 0.00007 -0.00233 0.00086 -0.00076 -0.00010 0.00028 -0.00104 0.00076 0.00167 -0.00164 -0.00003 0.00202 -0.00199 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65861 2.65852 2.55461 2.08001 2.55461 2.08004 2.06419 2.06587 2.06422 2.06584 2.06188 2.11626 2.01618 2.15075 2.11648 2.01623 2.15048 2.08911 2.12159 2.07249 2.08883 2.12190 2.07245 3.14159 0.00000 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000563 0.000236 0.005091 0.001965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.487647e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 4 4 5 5 2 3 4 6 5 7 8 9 10 11 1.4062 1.4059 1.3524 1.1013 1.3524 1.1014 1.0928 1.0931 1.0928 1.0932 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 1 1 4 1 1 5 2 2 8 3 3 10 1 2 2 2 3 3 3 4 4 4 5 5 5 3 4 6 6 5 7 7 8 9 9 10 11 11 118.2704 121.2032 115.562 123.2348 121.2495 115.5808 123.1696 119.6015 121.6519 118.7466 119.5657 121.6899 118.7445 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 3 2 2 1 1 6 6 1 1 7 1 1 1 1 2 2 2 2 3 3 3 2 2 3 3 4 4 4 4 5 5 5 4 6 5 7 8 9 8 9 10 11 10 180.0 -0.0001 -180.0001 0.0 180.0002 -0.0001 0.0003 -180.0 180.0001 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.367034 0.000000 1.351501 2.329902 0.000000 2.396170 1.334649 3.589144 0.000000 2.382378 3.591615 1.334735 4.768201 0.000000 2.072510 1.082084 2.469448 2.095862 3.803640 0.000000 2.063406 2.469791 1.081995 3.804087 2.091586 2.115201 0.000000 3.368782 2.105294 4.434458 1.084294 5.688265 2.426975 4.440662 0.000000 2.683736 2.109064 4.018438 1.084198 5.015462 3.066831 4.475222 1.862023 0.000000 3.353985 4.434232 2.105365 5.686507 1.084266 4.436626 2.420328 6.537203 6.028189 0.000000 2.674338 4.025245 2.109392 5.019254 1.084237 4.478572 3.064015 6.033067 5.033001 1.861810 0.000000 37.3716173 2.4587912 2.3070063 -1.02472 -0.73176 -0.67320 -0.56974 -0.53576 -0.47748 -0.42777 -0.39120 -0.38114 -0.37104 -0.34090 -0.29618 -0.25555 -0.19223 -0.02619 -0.00489 0.08325 0.10825 0.10972 0.13735 0.13761 0.18985 0.19473 0.22165 0.25088 0.25549 0.28942 0.30649 0.31682 0.34315 0.34906 0.34922 0.38217 0.42471 0.43140 0.50963 0.53384 0.57068 0.57294 0.71122 0.77230 0.83641 0.86552 0.88918 0.98856 1.05043 1.13498 1.16276 1.20644 1.21665 1.39721 1.70185 22.34897 22.39232 22.66333 22.67657 41.50137 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 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 -18.81607 -9.96240 -9.96038 -9.89091 -9.88813 -1.02472 -0.73176 -0.67320 -0.56974 -0.53576 -0.47748 -0.42777 -0.39120 -0.38114 -0.37104 -0.34090 -0.29618 -0.25555 -0.19223 -0.02619 -0.00489 0.08325 0.10825 0.10972 0.13735 0.13761 0.18985 0.19473 0.22165 0.25088 0.25549 0.28942 0.30649 0.31682 0.34315 0.34906 0.34922 0.38217 0.42471 0.43140 0.50963 0.53384 0.57068 0.57294 0.71122 0.77230 0.83641 0.86552 0.88918 0.98856 1.05043 1.13498 1.16276 1.20644 1.21665 1.39721 1.70185 22.34897 22.39232 22.66333 22.67657 41.50137 0.58053 -0.00002 -0.00002 0.00000 0.00000 -0.12520 -0.00015 0.03406 -0.00042 0.04056 0.00018 -0.00253 0.00000 0.00245 -0.03147 -0.00135 0.03199 0.00000 0.00000 0.00000 0.00000 -0.06314 0.02917 -0.01467 0.00952 0.00056 0.00349 0.01578 -0.00090 0.00000 -0.00360 -0.00005 0.00000 0.00366 -0.03469 0.01107 0.00001 -0.00538 0.01721 0.00000 -0.00077 0.01962 -0.01170 -0.00236 0.00000 -0.00017 -0.02489 0.01380 0.00029 -0.00475 0.00057 0.00012 0.02267 -0.00042 0.01659 0.00038 0.14708 0.00078 -0.00033 0.00026 0.00021 -1.73075 0.45924 -0.00004 -0.00004 -0.00001 -0.00001 -0.16650 -0.00018 0.04602 -0.00060 0.05469 0.00026 -0.00312 0.00000 0.00328 -0.04238 -0.00183 0.04302 0.00000 0.00000 0.00000 0.00000 -0.08512 0.03882 -0.01958 0.01248 0.00065 0.00473 0.02158 -0.00118 0.00000 -0.00515 -0.00008 0.00000 0.00513 -0.04962 0.01583 0.00002 -0.00754 0.02046 0.00000 -0.00108 0.02614 -0.01793 -0.00365 0.00000 -0.00022 -0.03535 0.02146 0.00047 -0.01019 0.00104 0.00028 0.03691 -0.00069 0.02826 0.00060 0.24875 0.00027 0.00010 -0.00034 -0.00009 1.88856 0.00913 0.00065 0.00064 0.00011 0.00010 0.47858 0.00008 -0.14330 0.00245 -0.16810 -0.00098 0.00447 0.00000 -0.00955 0.12819 0.00585 -0.13186 0.00000 0.00000 0.00000 0.00000 0.24963 -0.09650 0.05037 -0.02589 0.00106 -0.01384 -0.06971 0.00247 0.00000 0.02176 0.00042 0.00000 -0.01811 0.22049 -0.07006 -0.00008 0.02903 0.02065 0.00000 0.00435 -0.06600 0.11487 0.02453 0.00001 -0.00006 0.14647 -0.14820 -0.00391 0.12960 -0.01041 -0.00427 -0.27234 0.00525 -0.23552 -0.00421 -2.24219 -0.03629 -0.00026 0.01900 0.00185 -0.47810 -0.00788 -0.00168 -0.00172 -0.00083 -0.00081 0.38947 0.00279 -0.10721 -0.00177 -0.16580 0.00105 0.02805 0.00000 -0.01505 0.18216 0.00615 -0.13785 0.00000 0.00000 0.00000 0.00000 0.87343 -0.60370 0.28652 -0.28000 -0.04683 -0.06910 -0.26489 0.02760 0.00001 -0.00292 0.00171 0.00001 -0.06651 -0.11197 0.02815 0.00002 0.04132 -1.38793 0.00010 0.02295 -0.68706 -0.15219 -0.04868 0.00005 -0.00808 0.08037 0.56731 0.02653 -0.41530 0.02999 0.01955 0.19608 -0.00436 0.20204 -0.00439 4.33839 0.10375 0.00292 -0.01284 -0.00177 0.58439 0.00002 0.00027 -0.00030 0.00007 -0.00007 0.00531 -0.26587 0.00746 0.41051 0.01219 -0.22511 0.00228 -0.00002 0.19820 0.00546 0.14062 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.03230 0.06666 0.12777 -0.08456 0.19210 -0.32581 0.04145 0.17400 -0.00001 -0.00590 0.09093 0.00000 0.01173 -0.10425 -0.17447 -0.00020 0.55513 0.01772 0.00001 -0.15399 -0.01544 0.06036 -0.19274 -0.00002 0.25654 -0.00524 0.00393 -0.02791 0.00143 -0.56499 -0.37460 0.00676 0.16590 0.00187 0.39349 0.00470 0.00020 0.01865 -0.00003 -0.00602 0.00009 0.00163 -0.00012 -0.00013 -0.00002 -0.00002 0.15811 -0.00004 -0.03494 -0.00215 0.18975 0.00504 -0.21829 -0.00001 0.02336 -0.18496 -0.01438 0.56847 0.00001 0.00000 0.00000 0.00000 0.20538 -0.18262 0.07429 -0.17264 -0.06005 0.00180 0.02746 -0.00206 0.00000 -0.06364 0.00487 0.00000 -0.30615 0.11023 -0.04031 -0.00005 0.01364 0.21213 -0.00002 0.02060 -0.13578 0.44180 0.10576 0.00000 0.00532 -0.57668 0.24868 0.00392 0.34708 0.00842 0.00792 -0.04433 -0.00029 -0.03489 -0.00559 -0.00305 0.00867 0.00095 -0.00421 -0.00082 -0.00495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.56265 0.00005 0.00001 -0.00001 0.00000 -0.00787 0.42950 0.02100 -0.35659 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.02155 0.00000 0.00001 -0.00129 0.00000 0.00000 0.00009 -0.08370 0.00000 -0.00002 0.00114 0.00005 -0.00004 -0.00001 0.00005 -0.88969 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00056 -0.00066 -0.00010 0.00011 -0.00221 -0.05296 0.00217 0.04734 0.00246 -0.00049 0.00097 0.00000 0.01985 -0.00004 0.02845 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.05999 0.18373 0.40465 -0.25321 0.57005 -0.52454 0.06724 0.34885 -0.00002 -0.00677 0.04700 -0.00001 -0.00250 0.01095 -0.09485 -0.00011 -0.10292 0.00342 0.00003 -1.00966 -0.05707 0.16362 -0.48152 -0.00003 -1.28465 0.02417 -0.04526 0.66175 -0.01973 2.47256 1.88415 -0.00569 -0.38226 0.00785 -2.27405 0.01907 0.00045 0.01090 -0.00033 -0.00934 0.00218 -0.00202 -0.00110 -0.00112 -0.00032 -0.00032 0.02138 0.00134 0.01600 -0.00250 0.06240 0.00211 -0.06077 0.00000 0.00657 -0.05305 -0.00580 0.26751 0.00000 0.00000 0.00000 0.00000 0.20929 -0.17665 0.07648 -0.15041 -0.04836 -0.00603 -0.01490 0.00196 -0.00002 0.22463 0.01287 0.00000 -0.55240 0.04212 -0.02117 -0.00002 0.03279 0.02960 0.00001 -0.05054 0.44564 -0.41694 -0.08653 -0.00002 -0.00700 1.78617 -0.50050 -0.00260 -1.10938 -0.01589 -0.01646 0.20750 -0.00020 0.28370 0.01742 0.64238 0.04640 0.00150 -0.01176 -0.00131 0.07459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-1.0424 -0.0003 -0.0917 0.2310 0.0020 -0.0729 -0.7933 0.0001 0.0002 -563.3476 -64.6129 -37.5069 0.0157 -0.0058 -0.0086 -0.0001 0.0008 0.0001 -102.0853 -129.7490 -19.4693 -0.0003 -0.0004 -0.0088 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.406172 0.000000 1.405925 2.413849 0.000000 2.403469 1.352377 3.663838 0.000000 2.403813 3.664235 1.352393 4.804036 0.000000 2.127573 1.101289 2.558989 2.162015 3.910533 0.000000 2.127654 2.559256 1.101395 3.910749 2.161464 2.210640 0.000000 3.391590 2.117329 4.530900 1.092775 5.755900 2.495922 4.574450 0.000000 2.668432 2.139021 4.063534 1.093139 4.995693 3.134900 4.556406 1.880989 0.000000 3.391500 4.530563 2.116963 5.755366 1.092773 4.573263 2.494349 6.647153 6.034546 0.000000 2.669867 4.065129 2.139441 4.996878 1.093158 4.557230 3.134863 6.036045 4.947484 1.880983 0.000000 33.4807678 2.4009084 2.2402593 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= 62 62 62 62 62 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 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= 903 NPrTT= 4588 LenC2= 888 LenP2D= 3494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.37D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.744051505367 -230.761601307229 -0.017549801862 -230.841488246572 -0.079886939343 -230.846994296837 -0.005506050265 -230.871947895912 -0.024953599075 -230.872642515480 -0.000694619569 -230.872658848344 -0.000016332864 -230.872658919142 -0.000000070798 -230.872680615689 -0.000021696547 -230.872680628043 -0.000000012353 -230.872680627998 0.000000000045 -230.872680632219 -0.000000004221 -230.872680632485 -0.000000000267 -230.872680632524 -0.000000000038 -230.872680632528 -0.000000000004 -230.872680632529 -0.000000000001 -230.872680633 16 2.301047796105e+02 -8.553749969681e+02 2.359438323095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2822021. IVT= 31964 IEndB= 31964 NGot= 13421772800 MDV= 13419832756 LenX= 13419832756 LenY= 13419828471 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02358249e-02 6.40721591e-01 8.40504804e-05 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 1 1 1 1 1 1 -0.010890616 -0.034567630 -0.000000367 -0.010775122 0.016777251 -0.000001405 0.020231564 0.022539661 -0.000000313 -0.010113147 -0.013360103 0.000010454 0.011472844 -0.013205214 0.000000087 0.003066876 0.013806534 -0.000000784 -0.002981164 0.014130918 -0.000000011 -0.003124473 0.003786633 -0.000003775 -0.002220095 -0.006836718 -0.000003876 0.003120436 0.003747552 0.000000031 0.002212898 -0.006818882 -0.000000042 0.034567630 0.010695188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -230.877960304120 -230.878006174201 -0.000045870081 -230.878004409151 0.000001765050 -230.878028275080 -0.000023865929 -230.878031458801 -0.000003183720 -230.878031515263 -0.000000056462 -230.878031522309 -0.000000007046 -230.878031522341 -0.000000000033 -230.878031522364 -0.000000000023 -230.878031522366 -0.000000000002 -230.878031522 10 2.297351634407e+02 -8.493057891271e+02 2.332260147272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2822021. IVT= 31964 IEndB= 31964 NGot= 13421772800 MDV= 13419832756 LenX= 13419832756 LenY= 13419828471 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= 1953 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 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 -18.810360 -9.965394 -9.965361 -9.894394 -9.894348 -0.991964 -0.720629 -0.667232 -0.554585 -0.529031 -0.472035 -0.421205 -0.376130 -0.371255 -0.370134 -0.344247 -0.295180 -0.252201 -0.190732 -0.030676 -0.012900 0.068037 0.096105 0.103001 0.129230 0.134561 0.179377 0.193703 0.213458 0.250189 0.254803 0.289752 0.307141 0.318923 0.332272 0.345840 0.354253 0.358923 0.425534 0.429609 0.480950 0.527388 0.545314 0.570789 0.710071 0.752337 0.825574 0.857087 0.882723 0.981163 1.045423 1.131262 1.148040 1.196822 1.207331 1.359914 1.687120 22.338671 22.378589 22.643048 22.661567 41.497954 29.116065 15.958591 15.958595 15.956093 15.956549 2.590032 1.706939 1.689508 1.768054 1.334296 1.265132 1.309492 1.424790 1.677136 1.182775 1.156863 2.067298 1.115965 1.633411 1.402016 1.580514 2.076548 1.438652 1.299831 1.183064 1.236202 1.724353 0.711321 0.905591 1.388633 1.239994 0.962902 1.350846 1.292721 1.974520 1.581663 2.163351 1.720382 1.482482 1.360371 1.882252 1.949958 2.981504 2.631179 2.746891 2.650781 3.041932 2.773693 3.135259 2.778062 2.641182 2.717630 2.533466 2.508229 2.796217 2.880738 5.237666 57.389649 57.392825 57.400053 57.400736 105.847128 2.297351634407D+02 PT313.500S 2017-04-16T02:20:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.202355 0.043666 0.039089 -0.602679 -0.606938 0.198251 0.196631 0.231588 0.236607 0.230825 0.235313 0.00000 -0.99196 -0.72063 -0.66723 -0.55459 -0.52903 -0.47203 -0.42121 -0.37613 -0.37126 -0.37013 -0.34425 -0.29518 -0.25220 -0.19073 -0.03068 -0.01290 0.06804 0.09610 0.10300 0.12923 0.13456 0.17938 0.19370 0.21346 0.25019 0.25480 0.28975 0.30714 0.31892 0.33227 0.34584 0.35425 0.35892 0.42553 0.42961 0.48095 0.52739 0.54531 0.57079 0.71007 0.75234 0.82557 0.85709 0.88272 0.98116 1.04542 1.13126 1.14804 1.19682 1.20733 1.35991 1.68712 22.33867 22.37859 22.64305 22.66157 41.49795 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 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 -18.81036 -9.96539 -9.96536 -9.89439 -9.89435 -0.99196 -0.72063 -0.66723 -0.55459 -0.52903 -0.47203 -0.42121 -0.37613 -0.37126 -0.37013 -0.34425 -0.29518 -0.25220 -0.19073 -0.03068 -0.01290 0.06804 0.09610 0.10300 0.12923 0.13456 0.17938 0.19370 0.21346 0.25019 0.25480 0.28975 0.30714 0.31892 0.33227 0.34584 0.35425 0.35892 0.42553 0.42961 0.48095 0.52739 0.54531 0.57079 0.71007 0.75234 0.82557 0.85709 0.88272 0.98116 1.04542 1.13126 1.14804 1.19682 1.20733 1.35991 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-0.08277 0.00000 0.00000 0.00000 0.00000 0.47997 0.25505 -0.44565 0.27211 -0.78731 0.33395 0.98344 -1.07465 -0.13565 0.00000 0.81615 0.00000 0.63391 -0.20639 0.00001 -0.56599 -1.02030 -0.00001 1.31894 1.90283 1.54162 -0.65019 1.65643 0.00000 0.32040 0.47428 -0.28949 -0.82386 -0.45956 -0.36532 1.10834 -1.07469 1.61159 2.04195 2.27419 -0.87699 -0.11946 -0.00215 0.00272 -0.03401 -0.08949 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13229 0.85944 0.94827 0.88100 0.97810 1.20009 1.26869 0.14827 0.37409 0.45866 1.17454 0.81426 0.78179 0.36786 0.81642 0.89797 0.81319 -0.04787 0.08968 0.24256 1.17454 0.81426 0.78175 0.36776 0.81681 0.89772 0.81318 -0.04783 0.08972 0.24256 1.17435 0.81438 0.74609 0.57782 0.91585 0.93812 0.78717 0.14827 0.19246 0.29333 1.17435 0.81438 0.74607 0.57777 0.91575 0.93815 0.78724 0.14806 0.19274 0.29342 0.51361 0.28432 0.51358 0.28452 0.50961 0.26638 0.50726 0.25592 0.50963 0.26642 0.50727 0.25590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.248918 0.049588 0.049533 -0.587843 -0.587931 0.202072 0.201896 0.224008 0.236811 0.223953 0.236830 0.00000 -1.08304517e-03 6.68569144e-01 -1.03642478e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0028 1.6993 0.0000 1.6993 -26.4208 -26.8958 -34.6077 0.0005 -0.0001 -0.0001 2.8873 2.4123 -5.2996 0.0005 -0.0001 -0.0001 0.0016 -1.9290 -0.0020 0.0103 -0.5104 -0.0005 0.0077 -1.1765 -0.0005 0.0000 -572.6345 -67.2330 -38.0296 -0.1567 0.0023 -0.1524 0.0001 0.0042 0.0003 -105.2694 -132.8223 -20.5477 -0.0004 0.0010 -0.0677 0 -230.8780315 3.787E-9 3.017E-4 2.1466474,1.7934767,-3.940124,0.0003807,-0.0000552,-0.0000531 C01 [X(C4H6O1)] -0.001083 0.6685691 -0.0000104 @ -0.000050681 -0.000363534 -0.000000049 -0.000571444 -0.000046763 0.000000139 0.000693303 0.000121699 0.000000140 0.000063590 0.000879161 -0.000000309 -0.000079900 0.000835828 0.000000005 -0.000034787 -0.000375277 -0.000000060 -0.000018179 -0.000429546 -0.000000021 0.000180843 -0.000268172 0.000000142 0.000092206 -0.000043367 0.000000061 -0.000158087 -0.000285090 -0.000000047 -0.000116862 -0.000024940 -0.000000002 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000008024 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7962.inp" -scrdir="/scratch/" chk=000008024-Freq.chk nprocshared=12 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 000008024 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000879 0.000302 0.004940 0.002026 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.869744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 155.4665699965 62 144 62 19 19 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 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.406173 0.000000 1.405925 2.413849 0.000000 2.403470 1.352377 3.663838 0.000000 2.403813 3.664234 1.352392 4.804036 0.000000 2.127574 1.101289 2.558989 2.162015 3.910533 0.000000 2.127654 2.559255 1.101395 3.910749 2.161464 2.210640 0.000000 3.391590 2.117329 4.530900 1.092774 5.755900 2.495922 4.574449 0.000000 2.668432 2.139020 4.063533 1.093138 4.995692 3.134900 4.556405 1.880988 0.000000 3.391500 4.530564 2.116963 5.755367 1.092774 4.573264 2.494349 6.647153 6.034546 0.000000 2.669866 4.065129 2.139441 4.996878 1.093158 4.557230 3.134863 6.036044 4.947484 1.880984 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 33.4807609 2.4009083 2.2402591 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= 903 NPrTT= 4588 LenC2= 888 LenP2D= 3494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.37D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.754786449295 -230.764445897837 -0.009659448542 -230.847932768956 -0.083486871120 -230.854804526550 -0.006871757593 -230.876998635996 -0.022194109446 -230.877995647062 -0.000997011066 -230.878028020161 -0.000032373100 -230.878031508564 -0.000003488403 -230.878031517463 -0.000000008899 -230.878031517986 -0.000000000523 -230.878031522948 -0.000000004962 -230.878031523148 -0.000000000200 -230.878031523196 -0.000000000049 -230.878031523199 -0.000000000003 -230.878031523199 0.000000000000 -230.878031523 15 2.297351627992e+02 -8.493057716309e+02 2.332260073120e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821381. IVT= 31324 IEndB= 31324 NGot= 2818572288 MDV= 2816632884 LenX= 2816632884 LenY= 2816628599 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= 1953 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= 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= 2818572112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791741. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.27D-15 2.78D-09 XBig12= 1.96D+02 1.27D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.27D-15 2.78D-09 XBig12= 3.06D+01 2.47D+00. 33 vectors produced by pass 2 Test12= 2.27D-15 2.78D-09 XBig12= 1.18D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 2.27D-15 2.78D-09 XBig12= 3.45D-05 1.43D-03. 15 vectors produced by pass 4 Test12= 2.27D-15 2.78D-09 XBig12= 2.19D-09 8.42D-06. 2 vectors produced by pass 5 Test12= 2.27D-15 2.78D-09 XBig12= 6.17D-14 6.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 149 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.421 -0.003 39.862 -0.001 0.000 19.755 163.959 -0.012 65.830 -0.002 0.001 26.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT79.400S 2017-04-16T02:21:14.000+02:00 -18.81036 -9.96539 -9.96536 -9.89439 -9.89435 -0.99196 -0.72063 -0.66723 -0.55458 -0.52903 -0.47203 -0.42121 -0.37613 -0.37126 -0.37013 -0.34425 -0.29518 -0.25220 -0.19073 -0.03068 -0.01290 0.06804 0.09610 0.10300 0.12923 0.13456 0.17938 0.19370 0.21346 0.25019 0.25480 0.28975 0.30714 0.31892 0.33227 0.34584 0.35425 0.35892 0.42553 0.42961 0.48095 0.52739 0.54531 0.57079 0.71007 0.75234 0.82557 0.85709 0.88272 0.98116 1.04542 1.13126 1.14804 1.19682 1.20733 1.35991 1.68712 22.33867 22.37859 22.64305 22.66157 41.49795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.248918 0.049588 0.049534 -0.587844 -0.587931 0.202073 0.201896 0.224008 0.236811 0.223953 0.236830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.248918 0.251660 0.251430 -0.127025 -0.127148 0.00000 6.72795665e-04 6.68570004e-01 9.86559417e-06 9.14209180e+01 -3.12853177e-03 3.98619763e+01 -8.37736214e-04 2.90925852e-04 1.97549828e+01 -0.0010 -0.0005 0.0008 9.6309 11.6676 46.7041 96.9445 125.1662 215.7288 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 96.8181 125.1638 215.7288 463.7602 496.1138 657.1456 689.5738 809.3595 867.9851 873.6156 929.8123 946.6896 998.9426 1138.7931 1158.2406 1289.1766 1323.3874 1388.6045 1401.9782 1628.5922 1681.2195 3079.2099 3085.7567 3129.8556 3130.5840 3243.2472 3243.7419 5.4949 1.6981 2.7556 2.2184 3.7214 1.4774 1.4645 2.0390 1.4103 1.4047 1.0879 1.1147 1.7800 2.5201 4.2427 1.1344 1.1809 1.2021 1.1542 4.6853 4.8107 1.0877 1.0849 1.0684 1.0701 1.1163 1.1161 0.0303 0.0157 0.0756 0.2811 0.5397 0.3759 0.4103 0.7870 0.6260 0.6317 0.5542 0.5886 1.0466 1.9255 3.3535 1.1108 1.2185 1.3657 1.3366 7.3217 8.0115 6.0761 6.0865 6.1665 6.1788 6.9180 6.9189 3.1081 0.0000 0.1451 4.9558 0.0081 12.6145 0.0000 0.4420 0.0001 182.6226 0.0106 96.6527 12.7640 19.3628 391.5046 5.0326 4.9548 25.8069 3.2253 435.1278 2.3978 10.3808 45.0594 0.3193 2.4799 4.7272 13.8685 8 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.44 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.51 0.00 0.00 -0.27 0.00 0.00 -0.51 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.52 0.00 0.00 -0.52 0.00 0.00 0.10 0.00 0.00 -0.43 0.00 0.00 -0.10 0.00 0.00 0.44 0.00 0.21 0.00 0.06 0.08 0.00 -0.06 0.08 0.00 -0.08 -0.18 0.00 0.08 -0.18 0.00 0.22 0.10 0.00 -0.22 0.10 0.00 0.07 -0.43 0.00 -0.38 -0.20 0.00 -0.07 -0.43 0.00 0.38 -0.20 0.00 0.12 0.00 0.00 0.04 0.19 0.00 0.04 -0.19 0.00 -0.09 -0.03 0.00 -0.09 0.03 0.00 -0.01 0.18 0.00 -0.01 -0.18 0.00 0.12 -0.37 0.00 -0.51 -0.06 0.00 0.12 0.37 0.00 -0.51 0.06 0.00 0.00 0.14 0.00 0.20 -0.06 0.00 -0.20 -0.06 0.00 0.26 -0.04 0.00 -0.26 -0.04 0.00 0.33 -0.04 0.00 -0.33 -0.04 0.00 0.17 0.12 0.00 0.48 -0.02 0.00 -0.17 0.12 0.00 -0.48 -0.02 0.00 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.60 0.00 0.00 0.31 0.00 0.00 -0.60 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.59 0.00 0.00 -0.30 0.00 0.00 -0.60 0.00 0.00 0.30 0.00 0.17 0.00 -0.09 -0.09 0.00 0.09 -0.09 0.00 -0.09 -0.05 0.00 0.09 -0.05 0.00 0.11 -0.07 0.00 -0.11 -0.07 0.00 -0.37 0.39 0.00 0.40 0.00 0.00 0.37 0.39 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 -0.13 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