Gaussian 09 GINC-KIMIK2102 CBGUSER 000118798 EM64L-G09RevD.01 25-Aug-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 162.12379999999996 1 1 AuxInfo=1/0/N:13,11,12,7,4,3,8,9,5,6,10,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3/rA:31ONCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s1s8s9;s5;s6;s7;s3;s3;s4;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11520.inp" -scrdir="/scratch/" chk=000118798.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118798 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 16 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 10 31 3 5 6 4 14 15 7 16 17 8 11 9 12 13 18 19 10 20 10 21 22 23 24 25 26 27 28 29 30 1.3607 0.9726 1.479 1.334 1.3339 1.5242 1.0934 1.0934 1.5273 1.095 1.0948 1.3874 1.4912 1.3877 1.4912 1.5202 1.0963 1.0962 1.3915 1.0861 1.3916 1.086 1.0911 1.0946 1.0966 1.0966 1.0945 1.0912 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 5 2 2 2 4 4 14 3 3 3 7 7 16 2 2 8 2 2 9 4 4 4 13 13 18 5 5 10 6 6 10 1 1 8 5 5 5 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 31 5 6 6 4 14 15 14 15 15 7 16 17 16 17 17 8 11 11 9 12 12 13 18 19 18 19 19 10 20 20 10 21 21 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.9279 118.3328 118.344 123.3232 109.3114 110.2677 110.3118 111.6753 111.6871 103.4857 111.1684 110.9749 110.8102 109.2188 109.2532 105.2309 119.5998 120.2734 120.1267 119.5878 120.2885 120.1237 111.5109 109.8419 109.8573 109.2152 109.0357 107.2792 118.8006 120.7842 120.4152 118.8011 121.1547 120.0442 120.0579 120.0546 119.8875 112.936 110.6395 110.6791 110.1107 105.7588 106.4127 110.6679 110.6332 112.9167 106.4332 105.7853 110.1041 110.2496 111.0163 111.0008 108.0673 108.0825 108.3177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 5 5 5 6 6 6 3 3 6 6 3 3 5 5 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 11 11 2 2 2 8 8 8 2 2 12 12 2 2 2 9 9 9 4 4 4 18 18 18 19 19 19 5 5 20 20 6 6 21 21 1 1 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 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 8 9 4 14 15 4 14 15 8 11 8 11 9 12 9 12 7 16 17 7 16 17 7 16 17 13 18 19 13 18 19 13 18 19 10 20 10 20 22 23 24 22 23 24 10 21 10 21 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 9 1 9 1 8 1 8 0.0068 179.99 89.9987 -146.8674 -33.179 -89.9853 33.1486 146.837 179.9978 0.0298 -0.0191 -179.987 179.9672 0.0391 -0.0159 -179.944 179.5384 57.7691 -58.7625 57.2445 -64.5247 178.9436 -58.1041 -179.8733 63.595 178.3914 -60.39 57.3887 -58.822 62.3966 -179.8247 55.7891 177.0077 -65.2136 0.0308 -179.9236 179.9988 0.0445 -53.7611 70.1803 -172.1161 126.2711 -109.7875 7.9161 0.0378 179.9641 179.9661 -0.1077 172.0111 -70.2708 53.6429 -7.9166 109.8014 -126.2848 179.9162 -60.3578 60.1811 58.3334 178.0595 -61.4017 -58.6029 61.1231 -178.338 179.9749 -0.0084 -0.0706 179.9462 179.9913 -0.0255 0.0642 -179.9526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6169 LenP2D= 20827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.19D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00430 0.00479 0.00507 0.00882 0.01065 0.01739 0.01777 0.02024 0.02170 0.02212 0.02218 0.02228 0.02238 0.02358 0.02494 0.03650 0.03722 0.04758 0.04864 0.04919 0.05533 0.05565 0.05616 0.07045 0.07081 0.07414 0.07430 0.08149 0.08280 0.09566 0.12108 0.12157 0.13426 0.15571 0.15888 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16022 0.16052 0.16324 0.16795 0.21113 0.21995 0.22112 0.22499 0.23699 0.24374 0.24981 0.25154 0.26056 0.27181 0.29718 0.30194 0.30745 0.33312 0.33645 0.34043 0.34056 0.34102 0.34141 0.34252 0.34266 0.34280 0.34290 0.34291 0.34303 0.34382 0.34506 0.34576 0.34933 0.34985 0.35270 0.35343 0.36818 0.43875 0.44524 0.45778 0.48520 0.51467 0.53189 0.56454 0.58386 RFO step: Lambda=-3.36661748D-07. 1 2 3 0.00233740 0.00000272 0.00000000 0.00000214 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.58773 1.87341 2.84635 2.63660 2.64674 2.92451 2.07990 2.08004 2.92559 2.09247 2.09267 2.64830 2.85265 2.64004 2.85167 2.91706 2.09484 2.09495 2.67842 2.06684 2.67584 2.06233 2.08419 2.09041 2.07903 2.07864 2.09056 2.08440 2.08538 2.08882 2.08877 1.99681 2.08425 2.08208 2.11579 1.96932 1.88845 1.89000 1.92356 1.92454 1.86449 1.93856 1.92175 1.92231 1.91118 1.91078 1.85750 2.08633 2.09409 2.10261 2.08463 2.09372 2.10468 1.95548 1.91213 1.91250 1.91145 1.91130 1.85844 2.09964 2.06729 2.11625 2.10333 2.09748 2.08237 2.17203 2.03453 2.07663 1.96466 1.94648 1.91587 1.88092 1.87910 1.87326 1.91196 1.94713 1.96629 1.87342 1.88002 1.88148 1.93465 1.94274 1.94286 1.87888 1.87887 1.88307 0.00032 -3.13923 1.54656 -2.60363 -0.58877 -1.54610 0.58690 2.60176 -3.08714 0.07346 0.00455 -3.11804 3.08671 -0.07422 -0.00503 3.11722 3.13629 1.01625 -1.02696 1.02315 -1.09690 -3.14011 -1.03106 3.13208 1.08887 3.13797 -1.02014 1.01282 -1.01899 1.10609 3.13905 1.01130 3.13638 -1.11384 0.00077 -3.13937 3.12326 -0.01688 -0.93963 1.17705 -3.03236 2.22115 -1.94536 0.12841 0.00019 3.14022 -3.12194 0.01809 3.03437 -1.17696 0.94208 -0.12679 1.94506 -2.21908 3.14068 -1.05175 1.04986 1.01521 3.10597 -1.07561 -1.01667 1.07409 -3.10749 3.13824 -0.00544 -0.00484 3.13466 -3.13856 0.00496 0.00458 -3.13508 0.00014 0.00007 0.00004 -0.00007 -0.00018 -0.00004 0.00004 0.00005 -0.00001 0.00005 0.00006 0.00004 0.00003 0.00016 0.00004 0.00004 0.00002 0.00002 0.00013 0.00000 -0.00003 -0.00001 0.00005 0.00000 0.00002 0.00002 0.00000 0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00007 0.00000 0.00007 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00014 -0.00003 -0.00033 -0.00050 -0.00010 -0.00010 0.00021 0.00021 -0.00004 0.00015 0.00016 0.00030 0.00000 0.00029 0.00002 0.00007 0.00006 0.00005 0.00040 0.00002 0.00007 0.00002 0.00014 -0.00001 0.00014 0.00014 -0.00002 0.00014 0.00005 0.00009 0.00008 -0.00027 -0.00003 -0.00025 0.00026 -0.00013 0.00022 0.00011 0.00000 -0.00007 -0.00014 0.00036 -0.00014 -0.00018 -0.00002 0.00000 -0.00003 -0.00003 0.00023 -0.00019 0.00003 0.00005 -0.00008 -0.00014 0.00008 0.00004 -0.00008 0.00000 0.00011 -0.00013 0.00014 -0.00001 -0.00021 0.00006 0.00015 -0.00006 -0.00002 0.00008 -0.00016 0.00030 -0.00016 0.00024 -0.00011 -0.00012 -0.00010 0.00036 -0.00017 -0.00016 -0.00018 0.00023 -0.00017 0.00015 0.00007 -0.00004 -0.00002 0.00000 -0.00006 0.00017 -0.00030 -0.00023 -0.00021 0.00007 0.00015 0.00016 0.00101 0.00071 0.00062 0.00032 -0.00103 -0.00081 -0.00065 -0.00043 0.00079 0.00068 0.00090 0.00059 0.00048 0.00070 0.00080 0.00069 0.00091 0.00103 0.00089 0.00110 0.00108 0.00094 0.00114 0.00102 0.00088 0.00109 -0.00012 0.00011 0.00018 0.00041 -0.00247 -0.00206 -0.00212 -0.00277 -0.00236 -0.00242 0.00019 -0.00006 -0.00004 -0.00028 0.00247 0.00243 0.00287 0.00269 0.00265 0.00310 0.00031 0.00025 0.00039 0.00035 0.00029 0.00044 0.00026 0.00020 0.00035 -0.00009 -0.00032 -0.00033 -0.00056 0.00007 0.00028 0.00032 0.00053 0.00018 0.00015 0.00026 0.00006 -0.00015 -0.00001 -0.00008 -0.00002 -0.00004 0.00003 0.00003 -0.00010 0.00010 0.00007 0.00008 0.00007 -0.00001 -0.00001 -0.00006 -0.00003 -0.00008 -0.00004 0.00006 -0.00004 -0.00007 -0.00005 -0.00004 0.00007 0.00004 -0.00001 -0.00002 0.00016 -0.00024 0.00022 -0.00001 -0.00003 -0.00014 -0.00015 0.00012 0.00001 0.00020 0.00003 0.00009 0.00007 -0.00008 -0.00007 -0.00005 0.00010 -0.00018 0.00009 -0.00007 0.00016 -0.00009 -0.00005 0.00007 0.00005 -0.00002 0.00000 -0.00005 -0.00011 0.00017 -0.00006 0.00003 -0.00020 0.00016 -0.00002 -0.00004 0.00006 -0.00020 0.00013 0.00000 -0.00026 0.00018 0.00016 -0.00006 0.00015 -0.00018 0.00016 0.00017 -0.00021 0.00009 -0.00007 -0.00008 0.00003 0.00003 0.00002 0.00006 -0.00025 -0.00023 -0.00019 -0.00011 0.00045 0.00048 0.00057 0.00075 0.00056 0.00007 -0.00012 -0.00078 -0.00052 -0.00009 0.00017 0.00064 0.00066 0.00062 0.00076 0.00077 0.00074 0.00043 0.00045 0.00041 0.00025 0.00024 0.00025 0.00033 0.00032 0.00033 0.00019 0.00018 0.00019 0.00003 -0.00005 0.00021 0.00014 -0.00106 -0.00145 -0.00116 -0.00125 -0.00164 -0.00136 0.00001 0.00008 -0.00025 -0.00018 0.00132 0.00156 0.00126 0.00158 0.00183 0.00153 0.00024 0.00028 0.00020 0.00019 0.00023 0.00015 0.00027 0.00031 0.00023 -0.00042 -0.00010 -0.00035 -0.00002 0.00038 0.00008 0.00031 0.00001 0.00032 0.00012 -0.00008 -0.00044 -0.00026 -0.00010 0.00012 0.00019 -0.00008 0.00018 0.00020 0.00020 0.00010 0.00036 0.00010 0.00014 0.00006 0.00005 0.00034 -0.00001 -0.00001 -0.00003 0.00020 -0.00005 0.00007 0.00008 -0.00005 0.00021 0.00009 0.00007 0.00007 -0.00011 -0.00027 -0.00003 0.00025 -0.00015 0.00008 -0.00004 0.00012 -0.00007 0.00007 0.00039 -0.00005 -0.00011 -0.00010 -0.00007 -0.00008 0.00006 0.00005 -0.00011 -0.00004 0.00021 -0.00017 -0.00019 0.00016 0.00009 -0.00010 0.00000 0.00006 -0.00024 0.00031 -0.00007 -0.00018 -0.00014 0.00031 -0.00008 -0.00006 0.00014 -0.00036 0.00043 -0.00016 -0.00003 0.00008 0.00004 -0.00017 0.00051 -0.00035 0.00000 -0.00001 0.00002 -0.00008 0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00053 -0.00042 -0.00032 0.00052 0.00063 0.00073 0.00176 0.00127 0.00068 0.00019 -0.00182 -0.00134 -0.00073 -0.00025 0.00143 0.00133 0.00152 0.00135 0.00125 0.00144 0.00123 0.00113 0.00132 0.00128 0.00113 0.00135 0.00140 0.00126 0.00147 0.00121 0.00106 0.00128 -0.00010 0.00006 0.00039 0.00055 -0.00353 -0.00351 -0.00328 -0.00402 -0.00400 -0.00378 0.00020 0.00003 -0.00029 -0.00046 0.00378 0.00399 0.00414 0.00427 0.00448 0.00462 0.00054 0.00053 0.00059 0.00054 0.00053 0.00059 0.00053 0.00052 0.00058 -0.00051 -0.00042 -0.00067 -0.00058 0.00045 0.00036 0.00062 0.00054 2.58805 1.87353 2.84628 2.63616 2.64648 2.92441 2.08002 2.08023 2.92551 2.09265 2.09287 2.64850 2.85275 2.64040 2.85176 2.91720 2.09490 2.09500 2.67875 2.06683 2.67583 2.06230 2.08439 2.09037 2.07910 2.07872 2.09051 2.08460 2.08547 2.08889 2.08884 1.99669 2.08398 2.08205 2.11604 1.96916 1.88853 1.88996 1.92369 1.92448 1.86455 1.93895 1.92170 1.92220 1.91107 1.91071 1.85743 2.08639 2.09414 2.10251 2.08459 2.09393 2.10451 1.95529 1.91229 1.91259 1.91134 1.91130 1.85850 2.09940 2.06760 2.11618 2.10316 2.09734 2.08268 2.17195 2.03447 2.07676 1.96430 1.94691 1.91571 1.88089 1.87917 1.87330 1.91179 1.94764 1.96594 1.87342 1.88001 1.88150 1.93457 1.94281 1.94286 1.87887 1.87888 1.88309 0.00032 -3.13931 1.54603 -2.60405 -0.58909 -1.54558 0.58753 2.60249 -3.08538 0.07473 0.00523 -3.11785 3.08490 -0.07556 -0.00577 3.11697 3.13772 1.01758 -1.02544 1.02449 -1.09565 -3.13867 -1.02983 3.13321 1.09019 3.13925 -1.01901 1.01417 -1.01758 1.10734 3.14052 1.01251 3.13744 -1.11257 0.00067 -3.13931 3.12366 -0.01632 -0.94315 1.17354 -3.03565 2.21713 -1.94936 0.12464 0.00039 3.14025 -3.12222 0.01763 3.03815 -1.17297 0.94621 -0.12252 1.94954 -2.21446 3.14123 -1.05122 1.05045 1.01575 3.10650 -1.07502 -1.01614 1.07461 -3.10691 3.13774 -0.00586 -0.00551 3.13408 -3.13811 0.00532 0.00520 -3.13455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000033 0.009519 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.090698e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 10 31 3 5 6 4 14 15 7 16 17 8 11 9 12 13 18 19 10 20 10 21 22 23 24 25 26 27 28 29 30 1.3694 0.9914 1.5062 1.3952 1.4006 1.5476 1.1006 1.1007 1.5482 1.1073 1.1074 1.4014 1.5096 1.397 1.509 1.5436 1.1085 1.1086 1.4174 1.0937 1.416 1.0913 1.1029 1.1062 1.1002 1.1 1.1063 1.103 1.1035 1.1054 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 3 3 5 2 2 2 4 4 14 3 3 3 7 7 16 2 2 8 2 2 9 4 4 4 13 13 18 5 5 10 6 6 10 1 1 8 5 5 5 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 31 5 6 6 4 14 15 14 15 15 7 16 17 16 17 17 8 11 11 9 12 12 13 18 19 18 19 19 10 20 20 10 21 21 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 114.4086 119.4189 119.2942 121.226 112.8335 108.2003 108.2888 110.212 110.2681 106.8273 111.0712 110.1083 110.1403 109.5023 109.4797 106.4271 119.5377 119.9825 120.4707 119.4403 119.9611 120.5893 112.0409 109.5571 109.5783 109.5179 109.5095 106.481 120.3007 118.447 121.2522 120.512 120.1769 119.311 124.4479 116.57 118.982 112.567 111.5251 109.771 107.7687 107.6643 107.3298 109.5473 111.5621 112.6603 107.3391 107.7173 107.8008 110.8472 111.3109 111.3176 107.652 107.6514 107.8922 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 5 5 5 6 6 6 3 3 6 6 3 3 5 5 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 11 11 2 2 2 8 8 8 2 2 12 12 2 2 2 9 9 9 4 4 4 18 18 18 19 19 19 5 5 20 20 6 6 21 1 1 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 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 8 9 4 14 15 4 14 15 8 11 8 11 9 12 9 12 7 16 17 7 16 17 7 16 17 13 18 19 13 18 19 13 18 19 10 20 10 20 22 23 24 22 23 24 10 21 10 21 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 9 1 9 1 8 1 0.0181 -179.8645 88.6115 -149.1768 -33.7339 -88.5848 33.627 149.0698 -176.88 4.2089 0.2605 -178.6506 176.8557 -4.2525 -0.2883 178.6035 179.6964 58.2266 -58.8406 58.6219 -62.8478 -179.9151 -59.0754 179.4548 62.3876 179.7924 -58.4496 58.0303 -58.3837 63.3743 179.8542 57.9435 179.7015 -63.8186 0.0442 -179.8726 178.9498 -0.967 -53.8365 67.4399 -173.7417 127.2627 -111.4608 7.3575 0.0109 179.9214 -178.8738 1.0367 173.8567 -67.435 53.9771 -7.2645 111.4439 -127.144 179.9478 -60.2606 60.1524 58.1673 177.959 -61.628 -58.2507 61.5409 -178.046 179.8082 -0.3119 -0.2774 179.6026 -179.8265 0.2842 0.2623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,7,4,3,8,9,5,6,10,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3/rA:31ONCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s1s8s9;s5;s6;s7;s3;s3;s4;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.078077 0.000000 5.557032 1.478955 0.000000 6.229218 2.449818 1.524240 0.000000 3.639330 1.333963 2.416481 3.208090 0.000000 3.639607 1.333858 2.416533 3.208035 2.348108 0.000000 7.731889 3.811910 2.517390 1.527299 4.558574 4.552678 0.000000 2.384236 2.352199 3.700771 4.421165 1.387448 2.753580 5.854134 0.000000 2.384286 2.352170 3.700923 4.421010 2.753404 1.387684 5.849395 2.408909 0.000000 1.360696 2.717381 4.196336 4.915426 2.391986 2.392283 6.402057 1.391523 1.391626 0.000000 4.879335 2.451307 2.787668 3.382643 1.491234 3.703459 4.425922 2.495140 4.244449 3.764487 0.000000 4.879546 2.451401 2.788158 3.382257 3.703609 1.491233 4.413159 4.244627 2.495302 3.764738 4.894319 0.000000 8.608815 4.968946 3.870877 2.519207 5.612045 5.623772 1.520212 6.811929 6.821683 7.343365 5.423035 5.447852 0.000000 6.023952 2.122036 1.093358 2.179404 3.263685 2.572708 2.764646 4.428469 3.933952 4.688813 3.765741 2.403993 4.192219 0.000000 6.024459 2.122597 1.093372 2.179561 2.573461 3.264016 2.771459 3.934367 4.429063 4.689319 2.403981 3.766384 4.180547 1.717107 0.000000 6.076052 2.693850 2.171946 1.095036 3.618101 3.004665 2.152396 4.618499 4.142547 4.829552 4.128184 2.927456 2.744857 2.562564 3.088511 0.000000 6.086708 2.699062 2.169712 1.094811 3.008157 3.627328 2.152668 4.149408 4.629308 4.839440 2.924166 4.136489 2.721474 3.086674 2.554284 1.740005 0.000000 8.082399 4.118130 2.763494 2.161265 5.080100 4.639385 1.096268 6.357006 6.001471 6.744633 5.129850 4.169883 2.147052 2.559644 3.111563 2.500279 3.061011 0.000000 8.084599 4.107745 2.739818 2.161409 4.647242 5.059770 1.096200 6.011219 6.343777 6.744266 4.193833 5.092747 2.144703 3.063419 2.540431 3.061446 2.519596 1.765602 0.000000 2.633980 3.339479 4.571412 5.224155 2.155739 3.839643 6.608438 1.086126 3.396416 2.155529 2.715337 5.330587 7.501941 5.370379 4.632911 5.504534 4.786605 7.205692 6.657726 0.000000 2.627601 3.341796 4.575323 5.227711 3.839409 2.159735 6.605360 3.393828 1.086020 2.151607 5.330395 2.721911 7.521993 4.637406 5.373999 4.785318 5.518945 6.644552 7.191312 4.295434 0.000000 5.604775 2.769636 2.697576 2.807573 2.163923 4.052955 3.704671 3.271627 4.769790 4.449047 1.091137 5.066395 4.525082 3.759666 2.355551 3.639330 2.135527 4.559968 3.454973 3.539982 5.834366 0.000000 5.470912 2.841904 2.892836 3.783089 2.138364 4.094039 4.586916 3.153438 4.738166 4.352116 1.094583 5.158301 5.753148 3.684499 2.159424 4.648794 3.546388 5.167226 4.163763 3.367626 5.802129 1.791648 0.000000 4.857638 3.350970 3.867857 4.347118 2.140418 4.484603 5.392782 2.585292 4.755611 3.971437 1.096640 5.794274 6.254005 4.848660 3.486488 5.031611 3.721886 6.164855 5.126144 2.343773 5.823385 1.744464 1.754727 0.000000 4.857551 3.350784 3.868174 4.346228 4.484361 2.140269 5.378290 4.755438 2.585155 3.971374 5.793964 1.096629 6.282556 3.486644 4.849268 3.723377 5.041190 5.093085 6.128245 5.824449 2.350741 6.009688 6.116842 6.613628 0.000000 5.471124 2.842548 2.894075 3.783346 4.094905 2.138242 4.574491 4.738685 3.153576 4.352477 5.158949 1.094526 5.778512 2.160259 3.685945 3.553564 4.654297 4.151523 5.118528 5.802232 3.373770 5.402085 5.192421 6.117556 1.754906 0.000000 5.604870 2.768833 2.696920 2.806051 4.052142 2.163709 3.688095 4.769360 3.271698 4.449001 5.065391 1.091164 4.554681 2.354703 3.758987 2.141111 3.646958 3.415367 4.522972 5.833212 3.546626 5.000218 5.400334 6.009179 1.744782 1.791552 0.000000 9.649022 5.895436 4.670358 3.469683 6.555233 6.561560 2.158894 7.804820 7.810164 8.362931 6.261926 6.275400 1.094524 4.854802 4.848257 3.746804 3.730865 2.473228 2.472184 8.484282 8.497607 5.354046 6.468263 7.098374 7.114000 6.482649 5.369403 0.000000 8.538292 5.121136 4.184952 2.782441 5.520364 5.904773 2.168688 6.662834 6.992560 7.323365 5.157715 5.979106 1.094741 4.742598 4.390890 3.110726 2.531440 3.065918 2.499969 7.224718 7.764352 4.151135 5.598582 5.844048 6.819541 6.407419 5.154738 1.771908 0.000000 8.534568 5.128808 4.200600 2.780743 5.890335 5.545964 2.168375 6.976713 6.680645 7.322273 5.947034 5.210700 1.094583 4.433025 4.746698 2.554292 3.070823 2.504197 3.063987 7.733815 7.256821 5.111190 6.384279 6.777158 5.900840 5.661170 4.210049 1.771950 1.774761 0.000000 0.972623 4.488893 5.944140 6.601059 3.768851 4.304307 8.095480 2.390149 3.185213 1.912089 4.786955 5.650035 8.950802 6.523747 6.277430 6.560358 6.322513 8.542707 8.353168 2.211187 3.571522 5.557143 5.392417 4.549873 5.733228 6.215679 6.331189 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85940 0.95548 0.88637 1.06243 1.14442 1.26221 0.27011 0.31425 0.46926 1.15913 0.83094 0.83992 0.67700 1.03131 1.02709 1.07576 0.14027 -0.04305 0.34677 1.17426 0.81408 0.73453 0.68833 0.73481 0.99844 0.93097 0.01497 0.21229 0.13385 1.17425 0.81421 0.72726 0.59894 0.88113 0.93737 0.86704 0.06636 0.20689 0.09187 1.17435 0.81396 0.77516 0.25036 0.93028 0.87754 0.77755 -0.01856 -0.10469 0.15051 1.17436 0.81398 0.77526 0.25534 0.93145 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-8.1310 3.6714 -1.7070 52.5728 1.5583 -7.6694 33.0679 -36.2642 13.3205 8.6906 -1.0448 -3.0867 -7.9016 -2549.5712 -722.7094 -270.3097 -160.7927 57.3856 1.6571 0.0742 23.2434 -0.1328 -556.8599 -532.8792 -176.5339 -34.0411 19.6209 -5.6999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,7,4,3,8,9,5,6,10,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3/rA:31ONCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s1s8s9;s5;s6;s7;s3;s3;s4;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.171577 0.000000 5.676161 1.506226 0.000000 6.391209 2.544180 1.547584 0.000000 3.725077 1.395231 2.505972 3.350099 0.000000 3.659565 1.400595 2.508949 3.352016 2.436074 0.000000 7.908061 3.905625 2.552369 1.548156 4.706014 4.703416 0.000000 2.465730 2.416311 3.793250 4.563314 1.401419 2.812303 6.007150 0.000000 2.369562 2.415970 3.791278 4.560747 2.810680 1.397050 6.000957 2.441072 0.000000 1.369370 2.804392 4.309498 5.075274 2.444835 2.442445 6.574288 1.417357 1.415993 0.000000 4.992789 2.516047 2.891059 3.544888 1.509556 3.813787 4.597268 2.527507 4.319987 3.831466 0.000000 4.893057 2.519904 2.892854 3.545730 3.812042 1.509036 4.588520 4.321059 2.524793 3.829011 5.032829 0.000000 8.830995 5.107281 3.932956 2.563832 5.808227 5.808061 1.543640 7.016509 7.012348 7.560684 5.651479 5.648460 0.000000 6.113478 2.125020 1.100635 2.187097 3.343728 2.624143 2.787911 4.508850 3.999255 4.783754 3.867824 2.462561 4.228576 0.000000 6.144586 2.126220 1.100709 2.187868 2.625427 3.348198 2.792425 4.004896 4.509223 4.787315 2.464846 3.869307 4.229810 1.767590 0.000000 6.228506 2.793226 2.190748 1.107289 3.765375 3.143769 2.183452 4.765352 4.286188 4.992768 4.293902 3.089932 2.793990 2.548933 3.103002 0.000000 6.266058 2.798487 2.191237 1.107395 3.148050 3.775840 2.183240 4.296366 4.772918 5.002809 3.089584 4.302158 2.790188 3.102833 2.547335 1.773681 0.000000 8.231609 4.185645 2.779700 2.185092 5.205231 4.766522 1.108541 6.487729 6.136324 6.898223 5.272270 4.327315 2.180620 2.558211 3.118257 2.538187 3.098311 0.000000 8.258998 4.186834 2.776676 2.185410 4.775047 5.203884 1.108600 6.149450 6.484695 6.904152 4.344183 5.261135 2.180556 3.106910 2.559814 3.098672 2.541234 1.776273 0.000000 2.766212 3.398012 4.654085 5.353680 2.149526 3.905740 6.748862 1.093725 3.443617 2.194000 2.709313 5.414296 7.698907 5.448270 4.689605 5.644030 4.919413 7.325052 6.780266 0.000000 2.577283 3.408449 4.669033 5.368192 3.902007 2.162307 6.760675 3.428763 1.091339 2.170043 5.411285 2.736827 7.713234 4.706374 5.461682 4.929810 5.663299 6.787497 7.337062 4.348128 0.000000 5.726216 2.821767 2.762085 2.948021 2.184721 4.167923 3.861163 3.312667 4.855237 4.527312 1.102904 5.218204 4.748928 3.830772 2.355517 3.791015 2.286387 4.690838 3.582959 3.546377 5.928177 0.000000 5.608169 2.896774 2.993301 3.923757 2.174354 4.202911 4.730092 3.213056 4.823490 4.440711 1.106199 5.285160 5.946038 3.791263 2.235724 4.792229 3.683926 5.277033 4.290200 3.399104 5.892307 1.784578 0.000000 4.964257 3.416267 3.971578 4.515405 2.147719 4.582207 5.578174 2.602057 4.814228 4.016430 1.100174 5.920406 6.508023 4.950580 3.555073 5.205485 3.901314 6.319253 5.293465 2.318373 5.885066 1.778527 1.777382 0.000000 4.826863 3.418569 3.972887 4.516588 4.578773 2.144264 5.569401 4.812235 2.597177 4.010505 5.918765 1.099967 6.505734 3.552906 4.951500 3.902011 5.214816 5.275102 6.308285 5.890949 2.346479 6.156574 6.230833 6.722132 0.000000 5.514569 2.900250 2.995147 3.924657 4.200890 2.174418 4.721254 4.824419 3.210652 4.438355 5.285084 1.106278 5.943170 2.234588 3.791966 3.686771 4.798261 4.275864 5.262526 5.892687 3.426327 5.533062 5.306906 6.232363 1.777385 0.000000 5.637480 2.826809 2.765807 2.950603 4.167572 2.185494 3.851830 4.857906 3.310031 4.525821 5.219834 1.103017 4.746269 2.355118 3.833852 2.290663 3.800500 3.563183 4.679461 5.929385 3.572382 5.170379 5.534795 6.159280 1.779053 1.785098 0.000000 9.875055 6.034227 4.740872 3.524146 6.752244 6.749750 2.193867 8.011347 8.005114 8.583750 6.489938 6.481739 1.103533 4.904683 4.907707 3.806826 3.804408 2.517849 2.518278 8.682309 8.694654 5.576183 6.660146 7.353929 7.345666 6.651884 5.567352 0.000000 8.789161 5.282140 4.265144 2.834775 5.737778 6.107259 2.201101 6.891729 7.199110 7.559899 5.415129 6.191796 1.105356 4.799502 4.457709 3.162709 2.608080 3.108895 2.547302 7.447968 7.968147 4.405267 5.822771 6.134938 7.049386 6.588799 5.355038 1.783078 0.000000 8.762449 5.280692 4.266881 2.834013 6.102066 5.736219 2.201168 7.196347 6.884285 7.553697 6.188588 5.415170 1.105331 4.461728 4.802198 2.611384 3.155737 2.548051 3.108924 7.949411 7.461234 5.350219 6.587996 7.043900 6.135585 5.825837 4.406127 1.783051 1.787260 0.000000 0.991368 4.706127 6.195667 6.893401 3.981935 4.429237 8.407442 2.594458 3.244251 1.994988 5.036636 5.758204 9.308658 6.740414 6.537216 6.829692 6.635590 8.821470 8.670803 2.476846 3.561238 5.815129 5.670337 4.791005 5.772955 6.353309 6.466983 10.355461 9.167229 9.309911 0.000000 1.4010510 0.4094746 0.3475049 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6136 LenP2D= 20578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.37D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.687626745211 -558.727026157721 -0.039399412510 -558.901185222075 -0.174159064353 -558.895051320212 0.006133901863 -558.971105820216 -0.076054500005 -558.975631190590 -0.004525370374 -558.975934626033 -0.000303435442 -558.976027534153 -0.000092908120 -558.975797374424 0.000230159729 -558.975797824565 -0.000000450141 -558.975798008397 -0.000000183833 -558.975798123037 -0.000000114639 -558.975798174934 -0.000000051898 -558.975798175518 -0.000000000583 -558.975798175552 -0.000000000035 -558.975798175545 0.000000000007 -558.975798176 16 5.571509156717e+02 -2.930024003776e+03 9.909640954108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46845387e-01 -6.54798160e-01 -4.37635246e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 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 1 1 1 0.001727399 0.018042137 0.000603631 -0.037911016 -0.001671467 -0.024361494 -0.008891301 0.000128010 -0.002746301 -0.007382910 0.000111531 -0.001784359 0.019896684 -0.045454961 0.009437135 0.022702720 0.044605102 0.010646247 -0.000091559 -0.000183725 -0.000105588 -0.006745477 -0.009205500 -0.001767305 0.003671291 0.012732862 0.001451139 0.015383316 -0.001638234 0.004072863 0.004604649 -0.010422669 0.000583065 0.004933807 0.010368950 0.000853299 -0.004698941 0.000158523 0.001559476 0.000402642 0.006791931 0.001072413 0.000286062 -0.006774042 0.001046973 0.001969338 0.006932703 0.003283490 0.001691396 -0.007207443 0.003356168 -0.001117910 0.005479457 -0.005441437 -0.001089486 -0.005237920 -0.005951326 -0.000770723 -0.006103596 -0.000043164 0.000672451 0.003035688 0.000429059 -0.007848162 0.000612004 0.000188128 -0.004752040 -0.002391371 -0.006204227 0.003679976 -0.000896116 0.000611468 0.003757241 0.000584350 0.000572783 -0.004672204 0.002449011 -0.006300911 -0.007895928 -0.000592653 0.000243185 -0.006195556 0.000029495 0.000446853 -0.000021224 -0.005282722 0.004546938 -0.000077670 0.005006085 0.005036465 0.014783133 -0.014005419 0.004665332 0.045454961 0.010259581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.992201379641 -558.992212953328 -0.000011573687 -558.992212329691 0.000000623637 -558.992213077612 -0.000000747922 -558.992213098884 -0.000000021271 -558.992213100743 -0.000000001859 -558.992213100914 -0.000000000171 -558.992213100933 -0.000000000020 -558.992213100929 0.000000000004 -558.992213101 9 5.561398883802e+02 -2.893338985820e+03 9.734794594842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.961306 -14.242220 -10.153963 -10.137912 -10.134087 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0.396886 0.408719 0.418251 0.452373 0.460804 0.534312 0.552932 0.557995 0.586338 0.592197 0.602694 0.680559 0.714527 0.732080 0.743655 0.759275 0.798124 0.812320 0.833696 0.845188 0.859222 0.873561 0.896837 0.919139 0.932362 0.943035 0.951896 0.960154 0.970540 0.977241 0.999548 1.018414 1.024194 1.048046 1.053225 1.085051 1.120300 1.138834 1.190353 1.194321 1.220446 1.280379 1.415945 1.567167 22.152977 22.340599 22.354565 22.375009 22.455847 22.477099 22.488569 22.510588 22.524773 22.545111 22.574241 31.325859 41.350001 29.115920 22.045684 15.956548 15.956760 15.956804 15.957107 15.952545 15.952344 15.954731 15.954755 15.957755 15.958816 15.957393 2.595363 1.872228 1.657393 1.596338 1.506130 1.480185 1.511522 1.495776 1.651496 1.600553 1.569983 1.522206 1.203582 1.361748 1.556727 1.140623 1.357888 1.015668 1.281165 1.262464 1.064528 1.443347 1.365372 1.187106 1.217549 1.249922 1.232807 1.304775 1.737643 1.603745 1.071998 1.381997 1.180741 1.186511 1.088624 1.837081 1.907408 1.496127 1.503537 1.889073 1.779207 1.180408 1.122285 1.113145 1.629386 1.390625 1.380305 1.384966 1.118070 1.248472 1.199155 1.284145 1.172039 1.385546 1.450037 1.190967 1.615358 1.292634 1.161937 1.107951 1.170537 1.101072 1.354065 1.272545 1.238887 1.397375 1.158056 1.358137 1.748202 1.658032 1.585486 1.363544 1.284387 1.514650 1.241120 1.821216 1.905343 1.911043 1.874154 1.956350 1.826406 1.427731 1.591629 1.555676 1.392240 1.661000 2.082217 2.268648 1.715076 2.187932 1.946148 1.876469 2.305545 1.966506 2.059999 2.071791 2.421708 3.190120 2.483060 1.797060 2.140796 2.259806 2.028268 2.571841 2.105800 2.219084 2.271298 2.974298 2.893550 2.994879 2.969069 2.991097 2.929620 2.959997 2.922701 3.050579 2.676461 2.728741 2.477581 2.974796 2.826205 2.789968 2.745609 2.583638 2.673707 2.609795 2.693502 2.590560 2.632218 2.681486 2.728463 2.682356 2.568084 2.682532 2.665813 2.928260 3.187020 3.141800 3.250314 4.989185 57.404935 57.412448 57.405361 57.413543 57.401147 57.399979 57.392779 57.389782 57.390236 57.373280 57.387227 80.071364 105.846379 5.561398883802D+02 PT990.800S 2017-08-25T17:15:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N 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 H H H -0.356227 -0.085154 -0.436529 -0.365314 0.373544 0.361939 -0.354754 -0.524027 -0.444065 0.406067 -0.787458 -0.787195 -0.681053 0.272508 0.271256 0.223846 0.220094 0.214403 0.212114 0.268241 0.302650 0.269717 0.271936 0.270367 0.277292 0.270311 0.267582 0.245433 0.216641 0.217962 0.387873 1.00000 -10.08933 -10.08149 -10.07406 -10.05234 -10.04826 -10.03367 -10.01106 -9.98177 -1.14760 -1.08023 -0.91974 -0.90750 -0.85462 -0.82599 -0.79785 -0.79371 -0.73979 -0.73285 -0.70399 -0.66301 -0.64621 -0.63380 -0.61645 -0.57572 -0.56461 -0.55899 -0.54159 -0.53245 -0.53045 -0.52112 -0.51263 -0.50946 -0.50022 -0.49699 -0.48528 -0.47539 -0.46201 -0.45891 -0.44071 -0.41938 -0.40666 -0.39885 -0.39752 -0.38549 -0.23473 -0.21211 -0.11366 -0.08843 -0.08296 -0.06777 -0.05104 -0.04325 -0.03186 -0.03137 -0.01694 -0.01337 -0.00375 0.00280 0.01202 0.01955 0.02026 0.02514 0.02946 0.03391 0.04250 0.05166 0.05838 0.06567 0.07209 0.07835 0.09127 0.09557 0.09953 0.10809 0.11153 0.11460 0.12484 0.13038 0.14628 0.15077 0.15985 0.17066 0.17557 0.18110 0.19174 0.20140 0.20933 0.21299 0.22673 0.22826 0.23853 0.24007 0.24669 0.25493 0.26885 0.27822 0.28565 0.30690 0.31236 0.31665 0.32663 0.35385 0.36968 0.37012 0.39689 0.40872 0.41825 0.45237 0.46080 0.53431 0.55293 0.55800 0.58634 0.59220 0.60269 0.68056 0.71453 0.73208 0.74365 0.75928 0.79812 0.81232 0.83370 0.84519 0.85922 0.87356 0.89684 0.91914 0.93236 0.94303 0.95190 0.96015 0.97054 0.97724 0.99955 1.01841 1.02419 1.04805 1.05322 1.08505 1.12030 1.13883 1.19035 1.19432 1.22045 1.28038 1.41595 1.56717 22.15298 22.34060 22.35456 22.37501 22.45585 22.47710 22.48857 22.51059 22.52477 22.54511 22.57424 31.32586 41.35000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.96131 -14.24222 -10.15396 -10.13791 -10.13409 -10.08933 -10.08149 -10.07406 -10.05234 -10.04826 -10.03367 -10.01106 -9.98177 -1.14760 -1.08023 -0.91974 -0.90750 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0.96015 0.97054 0.97724 0.99955 1.01841 1.02419 1.04805 1.05322 1.08505 1.12030 1.13883 1.19035 1.19432 1.22045 1.28038 1.41595 1.56717 22.15298 22.34060 22.35456 22.37501 22.45585 22.47710 22.48857 22.51059 22.52477 22.54511 22.57424 31.32586 41.35000 0.58055 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12574 0.01145 0.02972 0.00097 0.01612 -0.01171 0.00333 -0.01272 -0.01113 0.01162 0.00377 0.01577 -0.00097 0.01021 -0.00259 -0.00259 0.00186 0.00843 -0.00458 -0.01454 -0.00497 -0.00453 0.02226 0.00866 0.00576 0.00634 -0.01340 -0.00074 -0.03151 -0.02333 -0.00044 0.00019 0.00023 0.00000 -0.00007 -0.00012 -0.00001 0.00002 0.05384 0.00153 0.01446 0.00093 0.00065 0.01088 -0.01127 -0.01342 -0.00257 -0.00846 -0.00446 0.00110 -0.00932 -0.01074 0.00503 0.01274 -0.00361 0.00820 0.01970 -0.01752 -0.00013 -0.00372 0.00410 0.00032 0.00334 0.00244 0.00522 0.00858 -0.00228 -0.00171 0.00388 0.00146 -0.00433 -0.00720 -0.01284 -0.00622 -0.00058 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85942 0.95299 0.89148 1.04075 1.16359 1.25636 0.25546 0.35098 0.46888 1.15928 0.83093 0.83410 0.74726 1.00165 0.98773 1.06903 0.15554 0.02604 0.36767 1.17433 0.81411 0.73470 0.69692 0.71915 0.99004 0.92397 0.01674 0.20359 0.13440 1.17431 0.81424 0.72686 0.61408 0.86476 0.93118 0.86021 0.06348 0.20130 0.09295 1.17448 0.81400 0.77670 0.29394 0.91152 0.85438 0.76413 -0.02546 -0.10886 0.15657 1.17448 0.81400 0.77623 0.29628 0.91318 0.85174 0.76525 -0.02336 -0.11199 0.16555 1.17429 0.81430 0.72357 0.61808 0.83394 0.92750 0.89328 0.04639 0.17974 0.12280 1.17426 0.81406 0.74307 0.57828 0.90032 0.93381 0.82429 0.11948 0.14962 0.23250 1.17429 0.81402 0.74958 0.58435 0.90264 0.94332 0.80414 0.07852 0.15898 0.20277 1.17450 0.81397 0.78737 0.26982 0.78508 0.97527 0.75905 -0.00076 -0.10424 0.15923 1.17414 0.81430 0.72255 0.74377 0.94024 0.86943 0.94366 0.19870 0.15186 0.21369 1.17414 0.81430 0.72261 0.74473 0.94108 0.86908 0.94317 0.20090 0.15106 0.21195 1.17424 0.81438 0.72407 0.69398 0.90422 0.92611 0.87771 0.19150 0.21559 0.15699 0.51351 0.22851 0.51374 0.22958 0.51252 0.27436 0.51269 0.27667 0.51244 0.28107 0.51249 0.28190 0.50751 0.22627 0.50401 0.20010 0.50476 0.22887 0.50123 0.22740 0.50665 0.22879 0.50610 0.22291 0.50134 0.22942 0.50495 0.23124 0.50887 0.24820 0.50973 0.27316 0.50968 0.27239 0.47124 0.13054 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N 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 H H H -0.372198 -0.179232 -0.407959 -0.343369 0.388599 0.378626 -0.333888 -0.469676 -0.412622 0.380701 -0.772345 -0.773026 -0.678787 0.257981 0.256677 0.213116 0.210641 0.206493 0.205613 0.266221 0.295895 0.266366 0.271372 0.264563 0.270994 0.269242 0.263816 0.242930 0.217112 0.217927 0.398217 1.00000 6.84095301e-01 -6.81745386e-01 -3.68442481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7388 -1.7328 -0.9365 2.6274 -47.1992 -56.8214 -76.2592 -8.3999 4.4662 -1.6338 12.8940 3.2719 -16.1659 -8.3999 4.4662 -1.6338 72.3407 1.4620 -6.3220 32.1773 -38.8644 20.6387 8.6285 -1.0421 -4.8998 -8.4023 -2542.2052 -754.1058 -277.1919 -181.9239 90.0413 0.8870 -2.6023 30.3981 -4.2732 -594.6996 -554.2040 -184.0527 -39.1774 21.0732 -6.7910 0 -558.9922131 3.125E-9 6.853E-5 9.5864078,2.4325448,-12.0189526,-6.2451561,3.3205413,-1.2146904 C01 [X(C11H18N1O1)] 0.929818 -0.6617791 -0.3884422 @ 0.000105406 0.000082958 0.000031073 0.000238700 0.000109306 0.000005567 -0.000094766 0.000003988 0.000095882 -0.000006115 -0.000004386 -0.000108953 -0.000091782 0.000103556 -0.000017983 -0.000268955 -0.000208115 -0.000072437 0.000044161 -0.000000882 -0.000009173 -0.000032637 -0.000173778 0.000013476 0.000232956 0.000009001 0.000102448 -0.000135149 0.000102779 -0.000062012 0.000021148 -0.000029760 -0.000063596 0.000045676 0.000045160 -0.000057364 0.000010795 0.000002465 0.000036721 0.000016554 0.000043550 -0.000010851 0.000005137 -0.000052435 -0.000016399 0.000005161 0.000040526 0.000037285 0.000013799 -0.000043289 0.000037709 -0.000013625 0.000016623 0.000001348 -0.000014342 -0.000011990 -0.000003248 0.000022713 0.000009603 -0.000012880 -0.000030850 0.000011593 -0.000026427 -0.000042713 0.000017067 0.000025078 -0.000035953 -0.000005609 0.000003524 0.000028711 0.000000198 -0.000006710 0.000029932 0.000000981 -0.000002919 -0.000034268 0.000011222 0.000007423 -0.000038851 -0.000012468 0.000032427 -0.000022166 0.000000381 -0.000000320 0.000007598 -0.000017232 0.000023089 0.000006207 0.000018468 0.000022370 0.000027521 -0.000069482 -0.000004146 162.12379999999996 AuxInfo=1/0/N:13,11,12,7,4,3,8,9,5,6,10,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3/rA:31ONCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s1s8s9;s5;s6;s7;s3;s3;s4;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000118798 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 1 1 AuxInfo=1/0/N:13,11,12,7,4,3,8,9,5,6,10,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3/rA:31ONCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s1s8s9;s5;s6;s7;s3;s3;s4;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29705.inp" -scrdir="/scratch/" chk=000118798-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118798 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 16 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000068 0.018235 0.005203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.644693e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.7274137134 166 384 166 49 49 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,7,4,3,8,9,5,6,10,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3/rA:31ONCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s1s8s9;s5;s6;s7;s3;s3;s4;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.171577 0.000000 5.676160 1.506225 0.000000 6.391208 2.544179 1.547584 0.000000 3.725077 1.395231 2.505971 3.350098 0.000000 3.659565 1.400595 2.508948 3.352016 2.436075 0.000000 7.908061 3.905624 2.552369 1.548157 4.706015 4.703416 0.000000 2.465730 2.416311 3.793249 4.563314 1.401419 2.812303 6.007150 0.000000 2.369562 2.415971 3.791278 4.560747 2.810680 1.397050 6.000958 2.441072 0.000000 1.369370 2.804392 4.309498 5.075274 2.444835 2.442446 6.574289 1.417356 1.415994 0.000000 4.992789 2.516047 2.891058 3.544888 1.509556 3.813787 4.597269 2.527507 4.319988 3.831467 0.000000 4.893057 2.519905 2.892854 3.545730 3.812042 1.509036 4.588521 4.321059 2.524793 3.829012 5.032830 0.000000 8.830995 5.107281 3.932957 2.563833 5.808227 5.808061 1.543640 7.016509 7.012349 7.560685 5.651479 5.648461 0.000000 6.113477 2.125019 1.100635 2.187097 3.343727 2.624143 2.787911 4.508850 3.999255 4.783754 3.867824 2.462561 4.228577 0.000000 6.144586 2.126220 1.100709 2.187868 2.625427 3.348198 2.792426 4.004896 4.509223 4.787315 2.464846 3.869307 4.229811 1.767589 0.000000 6.228505 2.793225 2.190747 1.107289 3.765375 3.143769 2.183453 4.765351 4.286188 4.992769 4.293903 3.089932 2.793990 2.548932 3.103002 0.000000 6.266057 2.798486 2.191237 1.107395 3.148050 3.775840 2.183241 4.296366 4.772918 5.002808 3.089585 4.302158 2.790188 3.102832 2.547335 1.773681 0.000000 8.231609 4.185645 2.779701 2.185093 5.205231 4.766522 1.108541 6.487730 6.136324 6.898224 5.272271 4.327315 2.180621 2.558212 3.118257 2.538187 3.098312 0.000000 8.258998 4.186834 2.776676 2.185410 4.775047 5.203884 1.108600 6.149450 6.484695 6.904153 4.344184 5.261135 2.180556 3.106910 2.559815 3.098672 2.541235 1.776273 0.000000 2.766212 3.398013 4.654085 5.353681 2.149527 3.905741 6.748863 1.093725 3.443617 2.194000 2.709313 5.414296 7.698908 5.448270 4.689606 5.644030 4.919413 7.325053 6.780267 0.000000 2.577282 3.408449 4.669033 5.368192 3.902006 2.162307 6.760675 3.428762 1.091338 2.170043 5.411286 2.736827 7.713235 4.706374 5.461682 4.929810 5.663298 6.787498 7.337063 4.348127 0.000000 5.726215 2.821766 2.762084 2.948020 2.184721 4.167923 3.861163 3.312667 4.855237 4.527312 1.102905 5.218204 4.748928 3.830771 2.355517 3.791014 2.286386 4.690838 3.582960 3.546377 5.928177 0.000000 5.608169 2.896774 2.993301 3.923756 2.174354 4.202912 4.730092 3.213056 4.823490 4.440711 1.106198 5.285161 5.946038 3.791263 2.235724 4.792229 3.683926 5.277034 4.290200 3.399104 5.892306 1.784578 0.000000 4.964257 3.416267 3.971578 4.515404 2.147719 4.582208 5.578174 2.602057 4.814229 4.016430 1.100174 5.920406 6.508023 4.950580 3.555073 5.205485 3.901314 6.319253 5.293465 2.318373 5.885066 1.778527 1.777382 0.000000 4.826862 3.418568 3.972887 4.516588 4.578773 2.144263 5.569401 4.812234 2.597177 4.010505 5.918766 1.099967 6.505735 3.552906 4.951499 3.902010 5.214816 5.275102 6.308286 5.890949 2.346478 6.156573 6.230833 6.722132 0.000000 5.514569 2.900250 2.995147 3.924657 4.200889 2.174418 4.721254 4.824418 3.210651 4.438355 5.285083 1.106277 5.943171 2.234588 3.791965 3.686770 4.798261 4.275864 5.262526 5.892687 3.426326 5.533061 5.306906 6.232362 1.777385 0.000000 5.637479 2.826808 2.765806 2.950603 4.167572 2.185494 3.851829 4.857906 3.310031 4.525822 5.219834 1.103017 4.746269 2.355118 3.833851 2.290662 3.800499 3.563183 4.679461 5.929385 3.572382 5.170379 5.534795 6.159280 1.779053 1.785098 0.000000 9.875054 6.034227 4.740873 3.524146 6.752245 6.749750 2.193866 8.011346 8.005114 8.583751 6.489938 6.481739 1.103533 4.904683 4.907707 3.806826 3.804408 2.517849 2.518278 8.682309 8.694654 5.576182 6.660145 7.353929 7.345666 6.651884 5.567352 0.000000 8.789161 5.282139 4.265144 2.834775 5.737778 6.107258 2.201101 6.891729 7.199109 7.559900 5.415129 6.191796 1.105355 4.799501 4.457709 3.162709 2.608080 3.108895 2.547302 7.447969 7.968147 4.405266 5.822770 6.134937 7.049386 6.588799 5.355038 1.783078 0.000000 8.762448 5.280691 4.266881 2.834014 6.102066 5.736219 2.201167 7.196347 6.884285 7.553697 6.188588 5.415170 1.105331 4.461728 4.802198 2.611383 3.155736 2.548051 3.108923 7.949411 7.461234 5.350219 6.587995 7.043899 6.135585 5.825836 4.406127 1.783052 1.787259 0.000000 0.991369 4.706127 6.195666 6.893401 3.981935 4.429238 8.407442 2.594458 3.244251 1.994988 5.036636 5.758205 9.308658 6.740414 6.537216 6.829692 6.635590 8.821470 8.670804 2.476846 3.561238 5.815129 5.670338 4.791005 5.772955 6.353309 6.466984 10.355461 9.167229 9.309911 0.000000 C11H18NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,7,4,3,8,9,5,6,10,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3/rA:31ONCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s1s8s9;s5;s6;s7;s3;s3;s4;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4010508 0.4094746 0.3475049 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= 6555 NPrTT= 32712 LenC2= 6136 LenP2D= 20578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.37D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.710211591839 -558.715283847048 -0.005072255210 -558.898633478191 -0.183349631142 -558.875927763926 0.022705714264 -558.975315370408 -0.099387606481 -558.991412762456 -0.016097392049 -558.992207612494 -0.000794850037 -558.992422953604 -0.000215341111 -558.992428080441 -0.000005126837 -558.992202480292 0.000225600149 -558.992202792465 -0.000000312173 -558.992202875620 -0.000000083156 -558.992202979494 -0.000000103873 -558.992202984981 -0.000000005487 -558.992202985506 -0.000000000524 -558.992202985569 -0.000000000063 -558.992202985592 -0.000000000024 -558.992202986 17 5.561399178500e+02 -2.893338996887e+03 9.734794623380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 2818572288 MDV= 2722397814 LenX= 2722397814 LenY= 2722369817 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408279. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.99D+02 1.25D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 9.46D+01 1.50D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 3.47D-01 8.60D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 7.79D-05 8.68D-04. 42 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 5.37D-09 6.91D-06. 4 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 5.28D-13 1.10D-07. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 2.77D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.710 -1.977 132.196 -14.460 0.500 85.346 294.012 -0.972 237.956 -47.543 0.108 143.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.900S 2017-08-25T17:17:51.000+02:00 -18.96131 -14.24222 -10.15396 -10.13791 -10.13409 -10.08933 -10.08148 -10.07406 -10.05233 -10.04827 -10.03367 -10.01106 -9.98177 -1.14760 -1.08023 -0.91974 -0.90750 -0.85462 -0.82599 -0.79785 -0.79371 -0.73979 -0.73285 -0.70399 -0.66301 -0.64621 -0.63380 -0.61645 -0.57572 -0.56461 -0.55899 -0.54159 -0.53245 -0.53045 -0.52112 -0.51263 -0.50946 -0.50022 -0.49699 -0.48528 -0.47539 -0.46200 -0.45891 -0.44071 -0.41938 -0.40666 -0.39885 -0.39752 -0.38549 -0.23473 -0.21211 -0.11366 -0.08843 -0.08296 -0.06777 -0.05104 -0.04325 -0.03186 -0.03137 -0.01694 -0.01337 -0.00375 0.00280 0.01202 0.01955 0.02026 0.02513 0.02947 0.03391 0.04250 0.05166 0.05838 0.06567 0.07209 0.07835 0.09127 0.09557 0.09953 0.10809 0.11154 0.11460 0.12484 0.13038 0.14628 0.15077 0.15985 0.17067 0.17557 0.18110 0.19174 0.20140 0.20934 0.21299 0.22673 0.22826 0.23853 0.24007 0.24669 0.25493 0.26885 0.27821 0.28566 0.30690 0.31237 0.31665 0.32663 0.35385 0.36968 0.37012 0.39689 0.40872 0.41826 0.45238 0.46080 0.53432 0.55293 0.55800 0.58634 0.59221 0.60269 0.68056 0.71453 0.73208 0.74365 0.75927 0.79813 0.81232 0.83370 0.84519 0.85922 0.87357 0.89684 0.91914 0.93237 0.94303 0.95190 0.96015 0.97054 0.97724 0.99955 1.01841 1.02419 1.04805 1.05323 1.08505 1.12030 1.13884 1.19035 1.19432 1.22045 1.28038 1.41594 1.56717 22.15298 22.34060 22.35457 22.37501 22.45585 22.47710 22.48857 22.51059 22.52477 22.54511 22.57424 31.32586 41.35000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N 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 H H H -0.372200 -0.179251 -0.407945 -0.343367 0.388643 0.378616 -0.333876 -0.469689 -0.412617 0.380714 -0.772355 -0.773029 -0.678795 0.257975 0.256673 0.213114 0.210637 0.206490 0.205611 0.266218 0.295894 0.266362 0.271369 0.264564 0.270996 0.269245 0.263816 0.242930 0.217114 0.217929 0.398216 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C 0.026015 -0.179251 0.106703 0.080384 0.388643 0.378616 0.078225 -0.203471 -0.116723 0.380714 0.029940 0.031027 -0.000822 1.00000 -9.36187527e-01 6.59372666e-01 -3.77007036e-01 1.70709677e+02 -1.97740291e+00 1.32196094e+02 -1.44600454e+01 5.00293968e-01 8.53459572e+01 -17.1295 -10.5084 -10.0409 0.0006 0.0006 0.0007 41.0505 44.6390 50.9435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0339 44.6194 50.0337 139.5034 149.5054 182.1140 191.3751 212.7365 217.7235 226.7965 234.9707 310.1648 311.0361 347.7251 405.4309 432.0701 478.7188 503.3220 509.7314 536.2207 557.8920 577.0775 600.8254 713.2380 735.5437 758.3865 790.3586 856.3410 886.1140 904.3796 908.2376 956.4322 970.2047 1007.6734 1032.4846 1033.9493 1046.7666 1048.9075 1063.0707 1109.6118 1120.6333 1142.7388 1154.9694 1192.6282 1206.3455 1258.3938 1263.1973 1282.1903 1289.4348 1329.1706 1343.5042 1353.9812 1362.0329 1396.0690 1410.2943 1412.1358 1432.1291 1456.2891 1465.6715 1472.1979 1473.2483 1478.0316 1478.5233 1480.1658 1491.0342 1507.3920 1519.4358 1572.3486 1652.7837 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