Gaussian 09 GINC-KIMIK2027 CBGUSER 000208741 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,12,11,10,8,5,4,7,9,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s1s4;s5;s6s8;s6;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s7;s7;s1;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21354.inp" -scrdir="/scratch/" chk=000208741.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208741 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 3 7 22 3 4 6 14 5 15 7 16 17 8 18 19 9 10 20 21 9 23 24 11 12 25 13 26 13 27 28 1.503 1.4958 1.0255 1.5665 1.5513 1.5051 1.1158 1.5415 1.1173 1.5426 1.1035 1.101 1.5331 1.1099 1.107 1.4095 1.4009 1.1045 1.1112 1.5007 1.1114 1.1064 1.4 1.3983 1.0882 1.3981 1.0878 1.3976 1.0877 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 7 3 3 3 4 4 6 1 1 1 2 2 5 2 2 2 7 7 16 3 3 3 8 8 18 2 2 9 1 1 1 4 4 20 5 5 5 9 9 23 6 6 8 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 22 22 4 6 14 6 14 14 2 5 15 5 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 4 20 21 20 21 21 9 23 24 23 24 24 8 11 11 12 25 25 13 26 26 13 27 27 12 28 28 106.8335 109.6106 109.5988 105.7139 114.5095 107.6174 110.9244 108.8486 109.0343 106.6197 109.1536 109.1756 114.9277 109.1423 107.7245 106.2611 111.3151 110.651 110.9662 111.5912 106.1406 113.4406 109.0399 108.9843 109.5321 109.3234 106.2693 120.1517 120.2921 119.54 107.7593 111.3063 107.4943 112.4968 110.7103 106.9825 110.0188 109.7404 109.9715 109.3485 111.7308 105.9427 118.4084 119.9348 121.6547 120.2739 120.0936 119.6323 120.1048 120.0633 119.8318 120.065 119.8903 120.0447 120.08 119.8879 120.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 7 7 7 22 22 22 3 3 3 22 22 22 4 4 4 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 4 4 14 14 1 1 1 2 2 2 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 10 10 2 2 9 9 5 5 23 23 24 24 6 6 8 8 6 6 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 5 15 2 5 15 4 20 21 4 20 21 1 5 15 1 5 15 1 5 15 7 16 17 7 16 17 7 16 17 9 10 9 10 9 10 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 9 23 24 9 23 24 9 23 24 8 11 8 11 12 25 12 25 6 11 6 11 6 11 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 26.0672 -98.6341 143.8496 -92.6069 142.6918 25.1755 -25.3964 -149.1875 93.9637 93.2854 -30.5057 -147.3546 -16.7321 104.353 -134.5365 -139.145 -18.0599 103.0506 99.4656 -139.4493 -18.3387 1.4527 -119.4718 122.756 126.1298 5.2053 -112.5668 -113.9053 125.1702 7.3981 33.8309 -147.6411 -85.7067 92.8213 154.4392 -27.0329 94.181 -28.1717 -143.775 -25.5093 -147.8621 96.5347 -147.3912 90.2561 -25.3471 14.4851 137.5511 -102.8085 135.6337 -101.3002 18.3402 -106.2139 16.8522 136.4926 55.8825 -64.4739 179.3644 177.9619 57.6055 -58.5563 -65.9726 173.671 57.5092 -2.3272 178.1859 179.1338 -0.3532 -178.1912 1.6299 0.3458 -179.8331 -42.7415 136.7362 77.8514 -102.6709 -165.1901 14.2876 0.0504 179.9822 -179.4195 0.5123 -0.0348 179.9531 -179.8567 0.1312 0.2627 -179.9001 -179.6692 0.168 -0.2713 179.8918 179.7408 -0.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5655 LenP2D= 19952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.74D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00396 0.00779 0.01198 0.01329 0.01604 0.01925 0.02095 0.02098 0.02102 0.02115 0.02116 0.02119 0.02520 0.02764 0.03778 0.04010 0.04326 0.04576 0.04820 0.04929 0.05142 0.05393 0.05605 0.05834 0.05968 0.06625 0.06893 0.07128 0.07958 0.08518 0.08683 0.09022 0.09208 0.09508 0.11384 0.12319 0.15826 0.15995 0.16000 0.16003 0.16069 0.18889 0.20575 0.21652 0.21999 0.22690 0.23608 0.24581 0.25478 0.26863 0.27320 0.28158 0.30181 0.30940 0.31830 0.31985 0.32025 0.32442 0.32576 0.32681 0.32841 0.32974 0.33071 0.33235 0.33598 0.33665 0.35042 0.35053 0.35101 0.35262 0.39584 0.41635 0.43656 0.44273 0.45741 0.46119 0.47797 RFO step: Lambda=-1.63044802D-08. 1 2 0.00045109 0.00000018 0.00000043 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.82562 2.81962 1.94880 2.99235 2.98251 2.86959 2.09157 2.94598 2.08816 2.96212 2.08684 2.08745 2.93499 2.08753 2.09126 2.69288 2.67374 2.08650 2.09107 2.87047 2.09552 2.08993 2.67146 2.67214 2.07400 2.67325 2.07348 2.67170 2.07109 2.07114 1.84983 1.92521 1.93000 1.81288 1.99365 1.88462 1.97762 1.88735 1.90231 1.83857 1.95350 1.88498 1.97260 1.92250 1.88988 1.83968 1.93691 1.92118 1.94762 1.94803 1.87147 1.99402 1.87726 1.89989 1.93325 1.87992 1.87606 2.06757 2.13160 2.08376 1.86865 1.92341 1.90241 1.97382 1.92169 1.87332 1.91991 1.90983 1.92066 1.92575 1.92928 1.85750 2.05164 2.08666 2.14427 2.10863 2.08291 2.09164 2.10773 2.08326 2.09218 2.08994 2.09627 2.09698 2.08956 2.09650 2.09708 0.63247 -1.51783 2.68663 -1.45723 2.67567 0.59694 -0.53628 -2.68959 1.54202 1.55028 -0.60304 -2.65461 -0.47555 1.66251 -2.50421 -2.63839 -0.50033 1.61614 1.52566 -2.61948 -0.50301 0.15141 -1.95973 2.25449 2.32462 0.21349 -1.85548 -1.84785 2.32420 0.25523 0.73161 -2.43429 -1.33998 1.77730 2.84096 -0.32494 1.75520 -0.39847 -2.42617 -0.31734 -2.47100 1.78448 -2.45215 1.67737 -0.35033 0.22373 2.34561 -1.84208 2.32785 -1.83345 0.26205 -1.86164 0.26024 2.35574 0.95387 -1.16443 3.08359 3.07701 0.95872 -1.07645 -1.15904 3.00585 0.97068 -0.06726 3.11092 3.09796 -0.00704 -3.10488 0.03459 0.01219 -3.13153 -0.77069 2.33301 1.33806 -1.84142 -2.89528 0.20842 -0.00476 3.13103 -3.10773 0.02806 -0.00546 3.14020 3.13827 0.00074 0.01154 -3.13965 -3.12422 0.00778 -0.00641 -3.13841 3.13112 -0.00088 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 -0.00007 0.00000 0.00000 0.00007 0.00003 -0.00009 0.00004 -0.00003 0.00002 0.00002 0.00004 -0.00004 -0.00003 0.00004 -0.00003 0.00007 -0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00004 0.00004 -0.00010 0.00007 0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00002 0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00032 0.00033 0.00027 0.00038 0.00039 0.00033 0.00009 0.00008 0.00007 0.00003 0.00002 0.00001 -0.00060 -0.00061 -0.00052 -0.00054 -0.00055 -0.00046 -0.00054 -0.00054 -0.00046 0.00063 0.00070 0.00072 0.00053 0.00060 0.00062 0.00061 0.00068 0.00070 0.00030 0.00027 0.00039 0.00035 0.00028 0.00025 0.00039 0.00042 0.00040 0.00047 0.00050 0.00048 0.00040 0.00044 0.00041 -0.00046 -0.00049 -0.00047 -0.00053 -0.00056 -0.00054 -0.00052 -0.00055 -0.00053 -0.00015 -0.00014 -0.00014 -0.00020 -0.00019 -0.00019 -0.00013 -0.00012 -0.00012 0.00003 -0.00001 0.00006 0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00013 -0.00010 -0.00017 -0.00013 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0.00007 -0.00009 0.00019 -0.00008 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00005 -0.00009 0.00007 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00008 -0.00014 0.00009 0.00004 0.00000 -0.00004 -0.00008 0.00004 -0.00002 0.00009 -0.00002 0.00003 0.00001 0.00004 -0.00006 0.00000 0.00006 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00026 0.00018 0.00017 0.00037 0.00029 0.00028 0.00036 0.00033 0.00029 0.00035 0.00032 0.00028 -0.00073 -0.00055 -0.00059 -0.00057 -0.00039 -0.00043 -0.00066 -0.00047 -0.00051 0.00092 0.00105 0.00103 0.00080 0.00093 0.00091 0.00089 0.00102 0.00099 0.00029 0.00018 0.00043 0.00033 0.00034 0.00024 0.00031 0.00034 0.00025 0.00027 0.00030 0.00021 0.00030 0.00033 0.00024 -0.00079 -0.00082 -0.00069 -0.00089 -0.00092 -0.00079 -0.00088 -0.00091 -0.00078 -0.00013 -0.00018 -0.00021 -0.00015 -0.00020 -0.00023 -0.00007 -0.00013 -0.00015 -0.00009 -0.00006 0.00001 0.00003 0.00009 0.00011 -0.00001 0.00000 0.00002 -0.00001 0.00007 0.00004 0.00005 0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00003 0.00002 0.00000 0.00005 0.00005 0.00001 0.00004 -0.00001 2.82568 2.81955 1.94880 2.99216 2.98242 2.86966 2.09159 2.94603 2.08816 2.96224 2.08684 2.08743 2.93499 2.08751 2.09125 2.69291 2.67369 2.08650 2.09103 2.87048 2.09551 2.08994 2.67146 2.67213 2.07400 2.67323 2.07350 2.67171 2.07109 2.07113 1.84983 1.92525 1.92989 1.81284 1.99361 1.88463 1.97753 1.88742 1.90238 1.83848 1.95369 1.88490 1.97263 1.92249 1.88984 1.83967 1.93687 1.92123 1.94754 1.94810 1.87148 1.99400 1.87726 1.89987 1.93323 1.87989 1.87614 2.06743 2.13170 2.08380 1.86865 1.92337 1.90234 1.97386 1.92167 1.87341 1.91989 1.90986 1.92067 1.92578 1.92922 1.85750 2.05170 2.08663 2.14424 2.10861 2.08290 2.09168 2.10773 2.08325 2.09219 2.08993 2.09627 2.09697 2.08958 2.09649 2.09708 0.63273 -1.51764 2.68680 -1.45686 2.67596 0.59721 -0.53592 -2.68926 1.54230 1.55062 -0.60272 -2.65433 -0.47628 1.66196 -2.50480 -2.63896 -0.50072 1.61571 1.52500 -2.61995 -0.50352 0.15233 -1.95868 2.25551 2.32543 0.21442 -1.85457 -1.84696 2.32521 0.25622 0.73190 -2.43410 -1.33955 1.77763 2.84130 -0.32470 1.75551 -0.39813 -2.42592 -0.31706 -2.47070 1.78469 -2.45185 1.67769 -0.35010 0.22293 2.34479 -1.84276 2.32696 -1.83437 0.26126 -1.86253 0.25933 2.35496 0.95374 -1.16461 3.08338 3.07686 0.95852 -1.07668 -1.15912 3.00572 0.97052 -0.06735 3.11086 3.09796 -0.00701 -3.10479 0.03470 0.01218 -3.13152 -0.77067 2.33300 1.33813 -1.84138 -2.89523 0.20844 -0.00477 3.13098 -3.10772 0.02804 -0.00549 3.14018 3.13822 0.00071 0.01151 -3.13963 -3.12422 0.00783 -0.00636 -3.13840 3.13115 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.003040 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.898889e-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 R30 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 3 7 22 3 4 6 14 5 15 7 16 17 8 18 19 9 10 20 21 9 23 24 11 12 25 13 26 13 27 28 1.4953 1.4921 1.0313 1.5835 1.5783 1.5185 1.1068 1.5589 1.105 1.5675 1.1043 1.1046 1.5531 1.1047 1.1066 1.425 1.4149 1.1041 1.1065 1.519 1.1089 1.1059 1.4137 1.414 1.0975 1.4146 1.0972 1.4138 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 7 3 3 3 4 4 6 1 1 1 2 2 5 2 2 2 7 7 16 3 3 3 8 8 18 2 2 9 1 1 1 4 4 20 5 5 5 9 9 23 6 6 8 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 22 22 4 6 14 6 14 14 2 5 15 5 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 4 20 21 20 21 21 9 23 24 23 24 24 8 11 11 12 25 25 13 26 26 13 27 27 12 28 28 105.9875 110.3062 110.5809 103.8702 114.2276 107.9805 113.3092 108.1369 108.9942 105.3422 111.9272 108.0015 113.0218 110.1509 108.2821 105.4057 110.977 110.0757 111.5906 111.6139 107.2271 114.2492 107.5591 108.8556 110.767 107.7112 107.4903 118.4632 122.1318 119.3906 107.0658 110.2033 109.0003 113.0914 110.1046 107.3333 110.003 109.425 110.0454 110.3371 110.5395 106.4266 117.55 119.557 122.8577 120.8155 119.3421 119.8424 120.764 119.362 119.8732 119.7445 120.1072 120.1479 119.7232 120.1208 120.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 7 7 7 22 22 22 3 3 3 22 22 22 4 4 4 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 4 4 14 14 1 1 1 2 2 2 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 10 10 2 2 9 9 5 5 23 23 24 24 6 6 8 8 6 6 25 25 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 5 15 2 5 15 4 20 21 4 20 21 1 5 15 1 5 15 1 5 15 7 16 17 7 16 17 7 16 17 9 10 9 10 9 10 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 9 23 24 9 23 24 9 23 24 8 11 8 11 12 25 12 25 6 11 6 11 6 11 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 36.2376 -86.965 153.9326 -83.4931 153.3043 34.2019 -30.7265 -154.1024 88.3511 88.8242 -34.5517 -152.0982 -27.2468 95.2546 -143.4806 -151.1684 -28.667 92.5978 87.4136 -150.085 -28.8202 8.6749 -112.2843 129.1725 133.1912 12.232 -106.3112 -105.8741 133.1667 14.6234 41.9183 -139.4745 -76.7752 101.832 162.7752 -18.6175 100.5654 -22.8306 -139.0094 -18.1822 -141.5781 102.2431 -140.4979 96.1061 -20.0727 12.8185 134.3933 -105.5432 133.3761 -105.0492 15.0143 -106.6641 14.9106 134.9741 54.6526 -66.7167 176.6767 176.2998 54.9305 -61.676 -66.4083 172.2224 55.6158 -3.8538 178.2428 177.4999 -0.4036 -177.8965 1.982 0.6982 -179.4233 -44.157 133.6719 76.6653 -105.5058 -165.8875 11.9415 -0.2726 179.3946 -178.0597 1.6075 -0.3128 179.9201 179.8093 0.0422 0.6611 -179.8886 -179.0045 0.4458 -0.3673 -179.8174 179.3998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,12,11,10,8,5,4,7,9,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s1s4;s5;s6s8;s6;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s7;s7;s1;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461629 0.000000 1.502963 1.566501 0.000000 2.454482 1.551287 2.485300 0.000000 2.480978 2.620205 1.541457 3.488425 0.000000 3.715015 1.505076 2.583667 2.517823 2.873707 0.000000 1.495756 2.475131 2.407951 1.542602 3.280037 3.602580 0.000000 3.358372 2.880059 2.570371 3.449622 1.533137 2.500356 3.521530 0.000000 4.056322 2.526509 2.971078 3.313230 2.485557 1.409541 4.008209 1.500735 0.000000 4.946740 2.520845 3.820451 3.374066 4.212651 1.400861 4.721762 3.790078 2.428223 0.000000 5.450011 3.811193 4.342913 4.534332 3.689785 2.432324 5.326795 2.533252 1.399982 2.798836 0.000000 6.139068 3.806854 4.960624 4.578232 5.014956 2.427445 5.880413 4.301127 2.800789 1.398257 2.422107 0.000000 6.348083 4.309367 5.171079 5.052939 4.805284 2.804647 6.132248 3.811841 2.424479 2.422070 1.398088 1.397594 0.000000 3.026033 1.115828 2.181069 2.184034 3.444789 2.146101 3.173107 3.910001 3.399803 2.633709 4.554625 4.015970 4.798367 0.000000 2.147150 2.202270 1.117251 3.330397 2.161701 3.190876 3.302624 3.441004 3.711682 4.215600 4.991433 5.374961 5.697822 2.295565 0.000000 3.304458 2.206526 3.241104 1.103517 3.875507 2.520791 2.194445 3.372176 3.078863 3.250203 4.090457 4.220293 4.569142 2.961772 4.191839 0.000000 3.109756 2.196202 3.256397 1.100970 4.464460 3.207067 2.200383 4.523281 4.232581 3.711562 5.374700 4.975077 5.682056 2.304137 3.874967 1.762209 0.000000 2.496846 3.495119 2.173532 4.083589 1.109905 3.924173 3.444323 2.172610 3.446314 5.290983 4.581304 6.087618 5.793477 4.308303 2.697665 4.497180 5.058087 0.000000 3.353152 3.164638 2.170621 4.330178 1.106953 3.182682 4.291697 2.167718 2.775492 4.339063 3.745459 5.012137 4.768165 3.768301 2.289101 4.735896 5.229039 1.773593 0.000000 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0.07652 0.24083 0.14470 0.09898 0.67784 0.19673 -0.63263 0.34899 0.26724 -0.49694 -0.06609 -0.30196 0.09406 -0.45107 -0.04103 0.52949 -0.22957 -0.31739 0.41153 0.58833 -0.55721 1.11064 2.41947 -0.80790 -1.02443 0.68749 -0.24523 -0.16372 0.69237 -0.00622 -0.08745 0.03157 0.95785 -0.03969 0.19315 0.03724 -0.46455 -0.19195 0.85002 -0.01267 -0.56466 1.26660 -0.96752 -0.25852 -2.19841 2.04128 -0.77776 1.38888 -0.09853 0.85520 0.13255 0.18130 -0.71311 -0.01605 0.50116 -0.54368 0.36716 0.43043 -0.23645 -0.36071 0.06055 -0.13760 -0.24147 0.01246 -0.98835 0.45261 0.81190 -1.59617 0.64086 -0.80710 0.42088 1.98399 2.18029 1.20007 0.27110 0.31920 1.86117 0.84719 2.27243 0.29116 -0.56684 -0.07115 0.06991 -0.06894 -0.02469 -0.09440 0.01096 -0.03206 0.03189 0.07231 -0.00616 -0.06363 -0.02130 0.00526 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15951 0.83080 0.84845 0.77411 0.94918 1.12730 0.92867 0.18139 0.37065 0.09656 1.17430 0.81397 0.71997 0.65161 0.87867 0.87321 0.88425 0.04375 0.13877 0.13166 1.17443 0.81404 0.72946 0.60145 0.79417 0.87501 0.89845 0.08324 0.06506 0.18559 1.17431 0.81415 0.72789 0.61686 0.87775 0.90508 0.88002 0.12828 0.19721 0.15385 1.17429 0.81417 0.72548 0.61878 0.90856 0.87497 0.88086 0.14806 0.14787 0.14392 1.17434 0.81382 0.75412 0.40110 0.91092 0.89265 0.80495 -0.11590 -0.10349 0.10564 1.17436 0.81424 0.73370 0.62755 0.90067 0.86528 0.85788 0.18320 0.18166 0.13583 1.17422 0.81413 0.71937 0.69070 0.89417 0.90611 0.89283 0.18031 0.19766 0.15320 1.17434 0.81380 0.75539 0.38642 0.92387 0.88092 0.80194 -0.10869 -0.10996 0.09054 1.17435 0.81400 0.75222 0.53512 0.92668 0.89805 0.81059 0.06302 0.21756 0.25206 1.17435 0.81399 0.75181 0.54728 0.92517 0.90177 0.80734 0.08044 0.22169 0.24883 1.17438 0.81413 0.75391 0.51370 0.93019 0.89231 0.80293 0.07215 0.10573 0.19224 1.17438 0.81413 0.75458 0.51400 0.93867 0.88506 0.80093 0.14364 0.03077 0.18303 0.51599 0.25036 0.51686 0.24309 0.51458 0.24323 0.51827 0.25477 0.50896 0.25440 0.51512 0.27638 0.51674 0.25613 0.51657 0.27086 0.51210 0.23616 0.51178 0.27308 0.51446 0.25956 0.52137 0.23703 0.52095 0.23593 0.52055 0.25188 0.52034 0.25154 0.3158 -1.1663 0.4395 1.2857 -76.8828 -74.8358 -76.9572 -5.3736 2.8457 -2.9870 -0.6576 1.3895 -0.7319 -5.3736 2.8457 -2.9870 -44.8561 -0.7179 -8.6259 -11.7947 -22.7232 1.4861 4.3362 0.3680 -1.6037 6.7996 -1995.0845 -698.0872 -322.5624 -95.1926 47.8534 -30.8121 12.2309 13.5335 31.5841 -460.6313 -399.5565 -167.7124 -7.9559 -1.7765 -10.5720 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 0 158.13509999999997 AuxInfo=1/0/N:13,12,11,10,8,5,4,7,9,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s1s4;s5;s6s8;s6;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s7;s7;s1;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.448695 0.000000 1.495251 1.583482 0.000000 2.460902 1.578275 2.489295 0.000000 2.531211 2.620791 1.558946 3.379605 0.000000 3.777182 1.518524 2.605150 2.587189 2.901919 0.000000 1.492077 2.502473 2.385590 1.567485 3.181370 3.721585 0.000000 3.498675 2.852749 2.613686 3.302598 1.553128 2.518001 3.505069 0.000000 4.179229 2.529663 3.011736 3.286987 2.516653 1.425013 4.099158 1.518989 0.000000 4.993646 2.567738 3.831762 3.554297 4.241562 1.414881 4.902872 3.822850 2.451840 0.000000 5.589405 3.830955 4.381547 4.552095 3.724328 2.452878 5.461959 2.576029 1.413675 2.816747 0.000000 6.226013 3.864430 4.987237 4.753197 5.057499 2.459915 6.091111 4.356354 2.838764 1.414033 2.446064 0.000000 6.475607 4.358048 5.210463 5.161746 4.849921 2.840310 6.324876 3.869865 2.458751 2.445818 1.414623 1.413801 0.000000 2.904568 1.106812 2.194195 2.191698 3.494381 2.150583 3.119521 3.911559 3.422302 2.660436 4.591842 4.065689 4.854320 0.000000 2.116142 2.221265 1.105008 3.386161 2.175347 3.133377 3.304864 3.445040 3.673640 4.122721 4.927955 5.278823 5.616200 2.363803 0.000000 3.304102 2.226732 3.188462 1.104306 3.649619 2.612536 2.224952 3.078691 2.986969 3.534698 4.073435 4.493831 4.715611 3.004541 4.178350 0.000000 3.122226 2.215414 3.304016 1.104632 4.402516 3.221655 2.225492 4.374393 4.165609 3.837465 5.335302 5.087938 5.724548 2.317341 4.012280 1.778271 0.000000 2.519076 3.456267 2.165576 3.894925 1.104676 3.938992 3.238929 2.202085 3.481386 5.310379 4.635549 6.132607 5.852545 4.307442 2.730874 4.177269 4.921379 0.000000 3.367369 3.209145 2.184056 4.278257 1.106648 3.214290 4.210471 2.163942 2.783778 4.362204 3.735091 5.029258 4.771138 3.904301 2.292537 4.566248 5.238456 1.783200 0.000000 2.140861 3.371115 3.322927 2.243583 4.234130 4.671845 1.104127 4.595741 5.157864 5.735163 6.502269 6.971215 7.300660 3.748048 4.092192 2.901824 2.421985 4.177576 5.242775 0.000000 2.127395 3.137758 2.863693 2.207684 3.104465 4.049741 1.106545 3.160008 4.047828 5.334207 5.326760 6.360900 6.357087 3.970301 3.887838 2.369653 3.031118 2.951990 4.207036 1.780883 0.000000 1.031262 2.845174 2.090344 2.911273 3.384772 4.306210 2.090839 4.438249 4.944414 5.352793 6.348751 6.676413 7.101545 2.910523 2.274857 3.917327 3.247646 3.412554 4.059012 2.314563 2.952573 0.000000 3.361395 3.000615 2.916107 2.876563 2.188017 2.939872 2.946040 1.108899 2.169745 4.253547 3.207454 4.867574 4.446439 4.106872 3.935219 2.459884 3.951689 2.504396 3.080713 3.959974 2.371179 4.347885 0.000000 4.407795 3.937589 3.558926 4.378228 2.193818 3.433900 4.466614 1.105944 2.170080 4.607318 2.688237 4.875697 4.092615 4.971889 4.272700 4.053414 5.454262 2.555085 2.470112 5.532893 3.953618 5.372952 1.773804 0.000000 5.172191 2.780171 4.146324 3.712402 4.885012 2.174464 5.106013 4.691155 3.444669 1.097514 3.914247 2.179117 3.440116 2.429508 4.291143 3.899763 3.698560 5.922671 5.026322 5.790452 5.725311 5.327162 5.042635 5.564541 0.000000 6.161217 4.701845 5.020834 5.309440 4.063599 3.445097 6.032770 2.794337 2.173372 3.913926 1.097241 3.440289 2.179753 5.551217 5.598998 4.746385 6.176388 4.807909 4.024350 7.088823 5.714516 7.007205 3.398829 2.459078 5.011401 0.000000 7.160634 4.746168 5.938184 5.608244 6.107672 3.450828 7.017269 5.452090 3.934729 2.180691 3.441129 1.095974 2.180918 4.762267 6.139315 5.372730 5.787013 7.193347 6.029543 7.835330 7.353088 7.525020 5.944902 5.953772 2.509939 4.348190 0.000000 7.544128 5.453938 6.269967 6.217317 5.800630 3.936304 7.375801 4.754669 3.449829 3.440846 2.181387 2.181000 1.095998 5.932306 6.650740 5.700491 6.762385 6.765753 5.644394 8.351790 7.347027 8.188122 5.325711 4.791237 4.347848 2.511150 2.514780 0.000000 1.7399535 0.5923662 0.5126279 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5649 LenP2D= 19873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.14D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -520.068750238943 -520.142608870150 -0.073858631207 -520.293311510306 -0.150702640156 -520.294282245770 -0.000970735464 -520.299438438164 -0.005156192394 -520.299756556858 -0.000318118694 -520.299781162048 -0.000024605190 -520.299782959849 -0.000001797801 -520.300083121626 -0.000300161777 -520.300083617816 -0.000000496190 -520.300083445603 0.000000172213 -520.300083725074 -0.000000279472 -520.300083726913 -0.000000001839 -520.300083727089 -0.000000000176 -520.300083727093 -0.000000000004 -520.300083727085 0.000000000008 -520.300083727 16 5.179543857602e+02 -2.797210075132e+03 9.645669480191e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24236002e-01 -4.58839575e-01 1.72930653e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001555720 -0.008919069 0.003987473 -0.000525350 -0.002078423 0.010472955 0.010948506 0.006549692 0.004467783 0.000278645 -0.008162802 -0.008232450 0.001417688 0.010357453 0.003340890 0.002150785 -0.001201025 0.007598181 0.005970998 0.010286543 -0.007969305 0.003016947 0.004038702 -0.007727490 0.001568358 0.005185881 -0.004044999 -0.001033878 -0.003087562 0.002025975 -0.002018611 0.002206610 -0.001678993 -0.006821688 -0.007974649 0.002780523 -0.010863037 0.002749732 -0.003045641 -0.001244117 0.002576199 -0.005346164 0.001571851 -0.000340363 -0.007153410 -0.000934400 0.000373513 -0.000176686 0.001372270 -0.002243854 0.001656395 0.000000344 -0.004831923 0.002499273 -0.003435781 -0.000129795 -0.000675650 0.001441280 0.001527619 0.001121521 -0.000384611 -0.003591093 0.000581810 0.004291445 -0.001562566 0.003305020 0.001258129 0.001315912 0.000998161 -0.001573967 -0.001115096 -0.000028919 0.002355528 -0.004574936 0.003295297 -0.000530716 0.005342491 -0.002689188 -0.004335644 -0.003536834 0.001539881 -0.005496696 0.000839644 -0.000902241 0.010948506 0.004457966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.304958451815 -520.305094026137 -0.000135574321 -520.305093509725 0.000000516412 -520.305094694222 -0.000001184497 -520.305398549855 -0.000303855633 -520.305399161020 -0.000000611165 -520.305399086698 0.000000074323 -520.305399189289 -0.000000102591 -520.305399191911 -0.000000002622 -520.305399192320 -0.000000000409 -520.305399192330 -0.000000000010 -520.305399192342 -0.000000000012 -520.305399192 12 5.175145825725e+02 -2.783852582877e+03 9.581257200795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -13.975511 -9.922507 -9.913877 -9.902679 -9.902583 -9.902302 -9.897661 -9.897359 -9.895954 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2.38470 0.14948 -0.42495 -0.06708 0.07842 -0.06568 -0.00059 -0.07954 -0.02269 0.02454 0.03505 0.08711 -0.02521 -0.04462 0.02785 0.00524 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15949 0.83084 0.84605 0.76742 0.97780 1.12422 0.90881 0.21941 0.35117 0.07181 1.17434 0.81396 0.71924 0.66688 0.86827 0.87495 0.87364 0.06067 0.15658 0.11701 1.17444 0.81404 0.73013 0.59804 0.78233 0.86570 0.91387 0.06805 0.05827 0.21164 1.17435 0.81416 0.72652 0.63331 0.86209 0.90491 0.87516 0.12096 0.21025 0.15535 1.17431 0.81419 0.72494 0.62826 0.90743 0.87228 0.87589 0.15361 0.15119 0.13504 1.17438 0.81385 0.75315 0.42517 0.90512 0.87898 0.80403 -0.12408 -0.09583 0.09460 1.17437 0.81424 0.73346 0.63196 0.89688 0.88425 0.83844 0.17143 0.20151 0.12419 1.17425 0.81414 0.71914 0.69705 0.88599 0.90453 0.88863 0.17176 0.19661 0.15661 1.17439 0.81383 0.75402 0.41126 0.91547 0.86954 0.79976 -0.10524 -0.08692 0.08558 1.17438 0.81403 0.75141 0.55368 0.91898 0.88438 0.81196 0.07026 0.22195 0.25098 1.17439 0.81402 0.75116 0.55840 0.91721 0.88986 0.80757 0.07201 0.21865 0.25104 1.17441 0.81416 0.75387 0.52529 0.92321 0.87855 0.80384 0.06956 0.10896 0.19077 1.17441 0.81416 0.75427 0.52702 0.93293 0.87126 0.80048 0.13831 0.04830 0.17723 0.51952 0.24834 0.52092 0.23154 0.51484 0.24491 0.51627 0.26012 0.51066 0.25185 0.51462 0.27364 0.51668 0.25725 0.51784 0.26622 0.50829 0.23809 0.51299 0.27319 0.51426 0.26230 0.51702 0.24975 0.51683 0.24860 0.51651 0.25993 0.51642 0.25957 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.257003 -0.325535 -0.216507 -0.477062 -0.437131 0.370617 -0.470717 -0.608705 0.368320 -0.451997 -0.454309 -0.242622 -0.238378 0.232143 0.247542 0.240259 0.223605 0.237494 0.211739 0.226073 0.215941 0.253622 0.213814 0.223435 0.233223 0.234566 0.223558 0.224018 0.00000 8.52024854e-02 -4.04515324e-01 9.58233561e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2166 -1.0282 0.2436 1.0786 -77.7953 -74.9750 -76.8015 -5.6821 1.3262 -3.9687 -1.2714 1.5489 -0.2775 -5.6821 1.3262 -3.9687 -53.0357 1.3540 -10.3536 -9.7668 -23.3766 -2.3300 5.3825 0.4012 -1.9576 4.8988 -2116.5427 -663.9460 -342.1103 -105.3908 31.7023 -31.4839 22.6982 27.1942 40.5509 -467.8841 -415.6067 -163.1336 -18.4677 0.1754 -10.1312 0 -520.3053992 4.884E-9 1.496E-5 -0.9452234,1.1515706,-0.2063472,-4.2245224,0.9859866,-2.9506027 C01 [X(C12H15N1)] 0.0852025 -0.4045153 0.0958234 @ 0.000002591 -0.000032701 0.000000406 0.000055369 0.000024100 0.000015762 -0.000030067 -0.000016876 -0.000029524 -0.000034337 -0.000012058 0.000008227 -0.000010442 0.000022982 0.000019454 -0.000052197 -0.000023758 0.000011772 0.000035505 0.000023869 0.000009734 0.000012919 0.000001068 -0.000007639 0.000022359 0.000005968 -0.000001784 -0.000000211 0.000007510 -0.000014197 -0.000006071 -0.000008730 -0.000005930 0.000001566 -0.000004699 -0.000011617 0.000006172 0.000013293 -0.000012167 -0.000005729 -0.000004425 0.000004324 -0.000001831 -0.000000819 0.000004138 0.000004842 0.000011027 -0.000002148 -0.000000301 0.000005320 0.000000387 -0.000002636 -0.000010188 0.000007547 -0.000010071 -0.000008760 0.000002815 0.000005402 -0.000002336 0.000017156 0.000002620 -0.000001598 0.000024470 0.000001276 -0.000008105 -0.000002253 0.000002191 0.000003789 0.000001092 -0.000000875 0.000002999 0.000002781 -0.000002515 0.000001043 -0.000005901 0.000004732 0.000006841 -0.000006846 -0.000003113 0.000002158 -0.000015631 0.000002849 0.000003085 -0.000014426 158.13509999999997 AuxInfo=1/0/N:13,12,11,10,8,5,4,7,9,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s1s4;s5;s6s8;s6;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s7;s7;s1;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000208741 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,12,11,10,8,5,4,7,9,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s1s4;s5;s6s8;s6;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s7;s7;s1;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21951.inp" -scrdir="/scratch/" chk=000208741-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 000208741 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000378 0.000102 0.079787 0.025595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.9068613749 160 372 160 47 47 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 28 28 28 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 0 158.13509999999997 AuxInfo=1/0/N:13,12,11,10,8,5,4,7,9,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s1s4;s5;s6s8;s6;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s7;s7;s1;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.448695 0.000000 1.495251 1.583482 0.000000 2.460902 1.578275 2.489295 0.000000 2.531210 2.620791 1.558946 3.379605 0.000000 3.777182 1.518524 2.605150 2.587188 2.901919 0.000000 1.492076 2.502473 2.385590 1.567485 3.181370 3.721585 0.000000 3.498674 2.852750 2.613686 3.302597 1.553128 2.518001 3.505068 0.000000 4.179229 2.529663 3.011736 3.286986 2.516653 1.425012 4.099157 1.518990 0.000000 4.993646 2.567738 3.831762 3.554297 4.241562 1.414882 4.902872 3.822851 2.451840 0.000000 5.589405 3.830955 4.381548 4.552095 3.724329 2.452877 5.461959 2.576030 1.413675 2.816747 0.000000 6.226013 3.864430 4.987237 4.753197 5.057499 2.459916 6.091112 4.356354 2.838764 1.414034 2.446064 0.000000 6.475607 4.358048 5.210464 5.161746 4.849922 2.840309 6.324877 3.869865 2.458752 2.445818 1.414623 1.413800 0.000000 2.904568 1.106812 2.194195 2.191698 3.494381 2.150584 3.119522 3.911560 3.422302 2.660437 4.591842 4.065690 4.854320 0.000000 2.116142 2.221265 1.105008 3.386161 2.175347 3.133378 3.304864 3.445041 3.673641 4.122721 4.927956 5.278823 5.616201 2.363803 0.000000 3.304102 2.226733 3.188463 1.104306 3.649619 2.612536 2.224952 3.078691 2.986970 3.534699 4.073435 4.493832 4.715611 3.004542 4.178351 0.000000 3.122226 2.215414 3.304016 1.104632 4.402516 3.221656 2.225492 4.374393 4.165609 3.837465 5.335303 5.087939 5.724549 2.317341 4.012280 1.778271 0.000000 2.519075 3.456266 2.165576 3.894924 1.104675 3.938991 3.238929 2.202084 3.481386 5.310379 4.635549 6.132607 5.852545 4.307442 2.730874 4.177268 4.921378 0.000000 3.367368 3.209144 2.184056 4.278256 1.106648 3.214290 4.210470 2.163942 2.783779 4.362204 3.735091 5.029258 4.771139 3.904301 2.292536 4.566248 5.238455 1.783200 0.000000 2.140861 3.371115 3.322927 2.243584 4.234130 4.671845 1.104128 4.595741 5.157864 5.735163 6.502269 6.971216 7.300660 3.748048 4.092192 2.901824 2.421985 4.177575 5.242775 0.000000 2.127394 3.137759 2.863694 2.207684 3.104466 4.049741 1.106545 3.160008 4.047828 5.334207 5.326761 6.360900 6.357087 3.970301 3.887838 2.369653 3.031118 2.951989 4.207036 1.780883 0.000000 1.031263 2.845174 2.090344 2.911273 3.384772 4.306211 2.090839 4.438249 4.944415 5.352793 6.348752 6.676413 7.101545 2.910523 2.274857 3.917327 3.247646 3.412554 4.059012 2.314563 2.952573 0.000000 3.361395 3.000616 2.916108 2.876563 2.188017 2.939872 2.946040 1.108899 2.169746 4.253547 3.207454 4.867575 4.446440 4.106872 3.935220 2.459884 3.951689 2.504396 3.080714 3.959974 2.371179 4.347886 0.000000 4.407794 3.937589 3.558926 4.378228 2.193818 3.433899 4.466613 1.105944 2.170080 4.607318 2.688237 4.875697 4.092616 4.971889 4.272700 4.053414 5.454261 2.555084 2.470112 5.532892 3.953617 5.372952 1.773803 0.000000 5.172191 2.780171 4.146324 3.712402 4.885012 2.174464 5.106014 4.691156 3.444669 1.097514 3.914247 2.179117 3.440116 2.429509 4.291144 3.899764 3.698561 5.922671 5.026322 5.790452 5.725311 5.327163 5.042636 5.564541 0.000000 6.161217 4.701845 5.020835 5.309440 4.063600 3.445097 6.032771 2.794338 2.173373 3.913926 1.097241 3.440290 2.179753 5.551218 5.598999 4.746386 6.176389 4.807909 4.024351 7.088824 5.714517 7.007206 3.398829 2.459078 5.011402 0.000000 7.160634 4.746168 5.938184 5.608244 6.107672 3.450828 7.017269 5.452090 3.934728 2.180691 3.441129 1.095974 2.180918 4.762267 6.139316 5.372730 5.787013 7.193347 6.029543 7.835330 7.353088 7.525020 5.944902 5.953772 2.509938 4.348190 0.000000 7.544128 5.453938 6.269967 6.217317 5.800631 3.936304 7.375801 4.754670 3.449829 3.440846 2.181387 2.181000 1.095998 5.932307 6.650741 5.700491 6.762386 6.765753 5.644394 8.351791 7.347028 8.188122 5.325711 4.791237 4.347849 2.511150 2.514780 0.000000 C12H15N 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 0 158.13509999999997 AuxInfo=1/0/N:13,12,11,10,8,5,4,7,9,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s1s4;s5;s6s8;s6;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s7;s7;s1;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7399536 0.5923662 0.5126279 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= 5886 NPrTT= 29721 LenC2= 5649 LenP2D= 19873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.14D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -520.089435520941 -520.159579082318 -0.070143561378 -520.299916072559 -0.140336990241 -520.300304136627 -0.000388064068 -520.305017411909 -0.004713275282 -520.305328087108 -0.000310675199 -520.305353399162 -0.000025312054 -520.305355218092 -0.000001818929 -520.305308616862 0.000046601230 -520.305308807548 -0.000000190686 -520.305308793739 0.000000013809 -520.305308933444 -0.000000139705 -520.305308936491 -0.000000003046 -520.305308936613 -0.000000000123 -520.305308936637 -0.000000000024 -520.305308936631 0.000000000007 -520.305308937 16 5.175150791983e+02 -2.783853344685e+03 9.581260951748e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048432. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.10D-15 1.15D-09 XBig12= 2.52D+02 8.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.10D-15 1.15D-09 XBig12= 4.82D+01 1.58D+00. 84 vectors produced by pass 2 Test12= 6.10D-15 1.15D-09 XBig12= 2.03D-01 4.81D-02. 84 vectors produced by pass 3 Test12= 6.10D-15 1.15D-09 XBig12= 2.72D-05 4.92D-04. 43 vectors produced by pass 4 Test12= 6.10D-15 1.15D-09 XBig12= 9.21D-09 8.55D-06. 3 vectors produced by pass 5 Test12= 6.10D-15 1.15D-09 XBig12= 6.05D-13 7.79D-08. 2 vectors produced by pass 6 Test12= 6.10D-15 1.15D-09 XBig12= 5.42D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 384 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.942 -0.566 124.869 0.329 8.750 89.841 276.942 -1.289 238.171 2.983 31.463 153.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1380.500S Thu Nov 9 17:56:50 2017 -13.97550 -9.92251 -9.91388 -9.90266 -9.90256 -9.90228 -9.89766 -9.89735 -9.89594 -9.89583 -9.89349 -9.89118 -9.88532 -0.83211 -0.77544 -0.71706 -0.69522 -0.66651 -0.64660 -0.63426 -0.56471 -0.54128 -0.53018 -0.51504 -0.47628 -0.45806 -0.44546 -0.41716 -0.40970 -0.38375 -0.38163 -0.36858 -0.35952 -0.35044 -0.34611 -0.33771 -0.32642 -0.31460 -0.30115 -0.29464 -0.29014 -0.28114 -0.26984 -0.26312 -0.21423 -0.20658 -0.16976 -0.02899 -0.02748 0.05587 0.08446 0.09402 0.09687 0.11196 0.11512 0.12070 0.12300 0.13457 0.13552 0.13927 0.14120 0.14942 0.15941 0.17262 0.18274 0.19005 0.19209 0.19705 0.21537 0.22358 0.22399 0.23741 0.24544 0.25713 0.26067 0.26652 0.27648 0.28816 0.29453 0.30059 0.31214 0.31490 0.33016 0.34262 0.35791 0.36053 0.36673 0.36802 0.37314 0.37867 0.38890 0.39767 0.40500 0.41865 0.42429 0.42901 0.43912 0.45462 0.46634 0.47316 0.47701 0.49372 0.50576 0.51646 0.53246 0.54261 0.56178 0.58139 0.59652 0.60112 0.63124 0.64503 0.65469 0.67566 0.69043 0.74448 0.77607 0.80258 0.81144 0.83839 0.91887 0.92580 0.92811 0.95255 0.96998 0.98962 0.99456 1.02081 1.03360 1.04778 1.05165 1.07572 1.09054 1.12409 1.15267 1.16957 1.19142 1.19438 1.22719 1.26016 1.28557 1.30921 1.32996 1.44113 1.47813 1.54943 1.57362 22.32390 22.51048 22.55845 22.58144 22.60061 22.64957 22.65075 22.68076 22.70307 22.71591 22.73011 22.80546 31.51978 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.256835 -0.325362 -0.216849 -0.477103 -0.436988 0.371028 -0.470839 -0.609024 0.368466 -0.452163 -0.454472 -0.242641 -0.238354 0.232088 0.247556 0.240255 0.223594 0.237497 0.211726 0.226082 0.215945 0.253595 0.213872 0.223447 0.233280 0.234623 0.223564 0.224012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.003240 -0.093274 0.030707 -0.013254 0.012236 0.371028 -0.028811 -0.171705 0.368466 -0.218883 -0.219849 -0.019077 -0.014342 0.00000 -7.04222108e-02 -4.18513426e-01 -2.32162961e-03 1.64941795e+02 -5.66422639e-01 1.24868828e+02 3.29274025e-01 8.75002627e+00 8.98410968e+01 -20.4530 -11.2572 -9.9766 -0.0009 -0.0008 -0.0005 62.1340 118.1639 129.8594 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 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 61.6708 118.1553 129.7871 164.0734 230.2536 296.7058 338.1175 369.4242 424.4455 448.7381 475.8223 539.9975 573.0197 618.4864 653.0628 695.6773 707.2034 741.4765 758.1014 765.3157 785.7816 813.1200 846.2105 872.5343 878.2261 920.5469 942.2656 947.3845 954.6929 984.1960 995.3785 1030.4210 1033.2622 1038.5824 1080.6018 1102.6813 1111.9584 1157.5043 1169.8733 1174.0461 1188.4996 1199.8768 1211.8760 1221.0699 1234.3373 1263.5846 1274.2890 1284.3054 1309.0204 1321.9586 1328.0448 1337.9853 1348.6387 1386.7475 1427.8619 1442.8034 1460.3882 1464.4781 1474.5458 1484.6044 1489.9616 1590.3175 1613.6405 2973.5991 2991.7224 2993.0033 2994.5220 3009.8578 3030.5304 3038.5057 3055.3534 3065.9459 3078.0897 3109.7100 3115.4144 3133.8111 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