Gaussian 09 GINC-KIMIK2028 CBGUSER 000036763 EM64L-G09RevD.01 4-May-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,11,12,10,9,4,6,8,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s7;s5;s8;s2;s9s10;s8;s11;s3;s4;s4;s6;s6;s9;s2;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28192.inp" -scrdir="/scratch/" chk=000036763.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036763 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 12 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 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 0 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 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 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 3 7 6 11 21 4 6 15 5 16 17 7 9 18 19 8 10 13 12 20 12 22 14 23 24 25 26 27 28 29 30 31 1.4522 1.3714 1.434 1.4648 1.0194 1.5367 1.5198 1.1 1.4799 1.0936 1.0953 1.3864 1.3828 1.0979 1.098 1.3812 1.396 1.4882 1.3975 1.0845 1.4049 1.0873 1.5148 1.0964 1.0964 1.0867 1.095 1.095 1.0951 1.0952 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 3 6 6 11 1 1 1 4 4 6 3 3 3 5 5 16 4 4 7 2 2 2 3 3 18 1 1 5 7 7 10 5 5 12 8 8 12 2 2 2 14 14 23 9 9 10 8 8 8 26 26 27 11 11 11 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 21 21 4 6 15 6 15 15 5 16 17 16 17 17 7 9 9 3 18 19 18 19 19 5 8 8 10 13 13 12 20 20 12 22 22 14 23 24 23 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.9596 111.7738 110.4315 109.6233 108.7956 108.9228 106.5654 112.5601 109.9109 109.8947 99.1367 111.7272 112.6578 113.2622 109.7416 109.9682 109.4941 129.554 120.8789 111.2972 110.9539 111.0014 108.5975 108.9952 105.8113 113.4667 124.5536 121.9714 117.7593 121.6576 120.5829 118.1579 121.254 120.5868 120.5812 120.6329 118.7856 111.4902 109.891 110.1019 108.506 108.9674 107.7934 120.6465 119.7496 119.6021 110.3075 110.356 111.8347 109.0552 107.6422 107.5401 111.2157 111.1671 110.2955 108.1754 107.9218 107.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 11 11 11 21 21 21 6 6 6 21 21 21 1 1 1 6 6 6 15 15 15 1 1 1 4 4 4 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 7 7 1 1 5 5 7 7 13 13 7 7 7 10 10 10 5 5 20 20 8 8 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 7 7 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 6 15 5 8 3 18 19 3 18 19 14 23 24 14 23 24 5 16 17 5 16 17 5 16 17 2 18 19 2 18 19 2 18 19 7 9 7 9 7 9 1 8 1 8 12 20 12 20 10 13 10 13 12 22 12 22 26 27 28 26 27 28 10 25 10 25 9 25 9 25 29 30 31 29 30 31 29 30 31 21.7765 144.8076 -96.6842 -12.4657 168.5701 179.5691 -59.379 57.978 -58.1064 62.9455 -179.6975 -178.2592 -57.9138 60.672 58.9548 179.3002 -62.114 -22.059 -141.7087 93.9091 -142.8788 97.4714 -26.9107 94.2744 -25.3754 -149.7576 179.0956 56.6738 -58.1524 -60.1575 177.4207 62.5945 62.6985 -59.7234 -174.5496 14.4381 -168.7062 132.9448 -50.1995 -103.7429 73.1128 -2.0009 176.9935 -179.1764 -0.182 -177.0018 2.5909 -0.4557 179.1369 179.518 -0.6495 0.638 -179.5295 -0.4594 179.7337 179.7062 -0.1007 -61.4667 59.1043 178.7708 118.3611 -121.0678 -1.4014 0.6235 -179.8729 -178.972 0.5317 -0.1672 -179.6716 179.6432 0.1388 -60.7658 59.8398 179.5312 178.0781 -61.3162 58.3752 60.9625 -178.4318 -58.7404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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= 7021 NPrTT= 35325 LenC2= 6394 LenP2D= 21303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.72D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00471 0.00541 0.00578 0.00712 0.00999 0.01573 0.01693 0.01799 0.02065 0.02094 0.02104 0.02221 0.02254 0.02276 0.02516 0.03801 0.04439 0.04632 0.04829 0.05110 0.05636 0.05690 0.05705 0.05784 0.06129 0.07233 0.07315 0.07884 0.08791 0.09080 0.09174 0.09355 0.11893 0.12786 0.12917 0.15538 0.15947 0.15991 0.15998 0.16000 0.16004 0.16021 0.16081 0.16124 0.16355 0.21005 0.21768 0.22178 0.22370 0.23321 0.23569 0.24073 0.24991 0.25475 0.29317 0.30916 0.31264 0.32757 0.33745 0.33825 0.33929 0.33990 0.34078 0.34175 0.34218 0.34232 0.34234 0.34253 0.34266 0.34351 0.34613 0.35070 0.35185 0.35434 0.35801 0.36595 0.38239 0.41052 0.41244 0.43188 0.44527 0.45246 0.45953 0.48121 0.48178 0.50059 RFO step: Lambda=-2.47336711D-08. 1 2 3 0.00148521 0.00000223 0.00000000 0.00000306 0.00000224 0.00000224 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 R32 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 A58 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 2.85775 2.66986 2.79236 2.80036 1.94828 2.94379 2.91272 2.08774 2.87754 2.09083 2.08599 2.66834 2.65719 2.10889 2.09283 2.66685 2.68441 2.86121 2.68109 2.07069 2.67689 2.07286 2.90665 2.09310 2.11467 2.07004 2.08993 2.09035 2.08521 2.09235 2.08637 2.08773 1.85839 2.00467 1.94490 1.93529 1.85689 1.87485 1.84520 1.97912 1.97155 1.92706 1.79325 1.94650 1.91393 1.93661 1.99627 1.87778 1.89853 2.29726 2.08667 1.92292 1.98956 1.89017 1.89403 1.89683 1.86777 1.97194 2.14982 2.16136 2.01518 2.11874 2.14926 2.06865 2.10999 2.10454 2.13046 2.06713 2.08559 1.93455 1.88055 1.96323 1.91395 1.91013 1.85936 2.10401 2.09212 2.08705 1.94066 1.94016 1.94018 1.85758 1.89094 1.89140 1.93968 1.92693 1.93371 1.88625 1.87879 1.89685 -0.26603 1.85878 -2.36650 0.15028 -3.00346 2.96495 -1.18418 0.89247 -1.09898 1.03508 3.11173 3.12154 -1.06743 0.97669 0.89739 2.99161 -1.24745 0.27496 -1.80044 2.40458 -1.78206 2.42572 0.34756 2.29179 0.21639 -1.86177 3.03482 0.84535 -1.17996 -1.20179 2.89192 0.86661 1.03081 -1.15866 3.09921 -0.19241 2.99124 1.88990 -1.20964 -2.26524 0.91841 0.03262 -3.09673 3.13807 0.00872 3.09328 -0.04397 -0.00253 -3.13979 -3.13555 0.00789 -0.00742 3.13601 0.00031 -3.13813 3.14002 0.00158 -1.02998 1.03626 -3.13832 2.11361 -2.10334 0.00526 -0.00421 3.13936 3.13306 -0.00656 0.00541 -3.13815 -3.13937 0.00025 -1.08385 1.00904 3.11133 3.12516 -1.06513 1.03716 1.09142 -3.09887 -0.99658 0.00007 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 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 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00043 0.00007 -0.00005 -0.00013 -0.00006 -0.00031 -0.00005 -0.00004 -0.00005 0.00002 -0.00002 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00022 -0.00003 0.00011 0.00003 -0.00016 -0.00008 -0.00009 0.00011 0.00012 0.00006 -0.00001 -0.00010 0.00010 -0.00018 -0.00004 0.00022 -0.00003 0.00002 0.00000 0.00006 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-0.00002 -0.00004 0.00004 0.00000 0.00006 0.00016 -0.00006 -0.00008 -0.00007 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00005 0.00000 -0.00014 0.00007 0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00008 -0.00106 -0.00098 -0.00105 0.00060 0.00057 0.00030 0.00029 0.00018 0.00043 0.00042 0.00031 -0.00123 -0.00121 -0.00114 -0.00139 -0.00137 -0.00130 0.00111 0.00135 0.00118 0.00121 0.00145 0.00128 0.00091 0.00115 0.00098 -0.00027 -0.00020 -0.00019 -0.00041 -0.00034 -0.00032 -0.00007 0.00000 0.00001 -0.00080 -0.00059 -0.00098 -0.00077 -0.00096 -0.00075 0.00012 0.00014 -0.00006 -0.00004 -0.00014 -0.00022 0.00009 0.00001 0.00002 -0.00010 -0.00001 -0.00013 0.00000 0.00010 0.00012 0.00022 -0.00354 -0.00353 -0.00340 -0.00367 -0.00366 -0.00353 -0.00009 -0.00009 -0.00001 -0.00001 0.00005 0.00005 -0.00005 -0.00005 -0.00018 -0.00011 -0.00019 -0.00036 -0.00028 -0.00036 -0.00027 -0.00020 -0.00028 2.85824 2.66991 2.79230 2.80026 1.94824 2.94354 2.91264 2.08771 2.87752 2.09084 2.08597 2.66829 2.65718 2.10887 2.09282 2.66683 2.68441 2.86118 2.68108 2.07068 2.67690 2.07284 2.90663 2.09311 2.11467 2.07004 2.08996 2.09031 2.08520 2.09235 2.08638 2.08770 1.85818 2.00462 1.94501 1.93534 1.85674 1.87476 1.84506 1.97931 1.97167 1.92709 1.79325 1.94641 1.91406 1.93644 1.99628 1.87789 1.89851 2.29726 2.08669 1.92298 1.98948 1.89017 1.89403 1.89690 1.86773 1.97194 2.14983 2.16134 2.01522 2.11873 2.14924 2.06864 2.11001 2.10452 2.13042 2.06717 2.08559 1.93460 1.88071 1.96316 1.91387 1.91006 1.85936 2.10402 2.09209 2.08707 1.94066 1.94017 1.94022 1.85759 1.89080 1.89148 1.93970 1.92698 1.93368 1.88627 1.87880 1.89678 -0.26709 1.85780 -2.36755 0.15087 -3.00289 2.96525 -1.18389 0.89265 -1.09854 1.03550 3.11204 3.12030 -1.06863 0.97555 0.89599 2.99025 -1.24875 0.27607 -1.79909 2.40577 -1.78086 2.42717 0.34884 2.29270 0.21754 -1.86079 3.03456 0.84515 -1.18015 -1.20220 2.89158 0.86629 1.03074 -1.15866 3.09922 -0.19321 2.99065 1.88892 -1.21041 -2.26620 0.91766 0.03274 -3.09659 3.13801 0.00868 3.09314 -0.04419 -0.00244 -3.13978 -3.13553 0.00779 -0.00743 3.13589 0.00031 -3.13803 3.14014 0.00181 -1.03352 1.03273 3.14146 2.10993 -2.10700 0.00173 -0.00430 3.13927 3.13305 -0.00657 0.00546 -3.13810 -3.13942 0.00020 -1.08403 1.00893 3.11114 3.12481 -1.06541 1.03680 1.09115 -3.09907 -0.99686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000007 0.006974 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.386348e-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 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 3 7 6 11 21 4 6 15 5 16 17 7 9 18 19 8 10 13 12 20 12 22 14 23 24 25 26 27 28 29 30 31 1.5123 1.4128 1.4777 1.4819 1.031 1.5578 1.5413 1.1048 1.5227 1.1064 1.1039 1.412 1.4061 1.116 1.1075 1.4112 1.4205 1.5141 1.4188 1.0958 1.4165 1.0969 1.5381 1.1076 1.119 1.0954 1.1059 1.1062 1.1034 1.1072 1.1041 1.1048 -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 = 0.0|-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 A58 3 6 6 11 1 1 1 4 4 6 3 3 3 5 5 16 4 4 7 2 2 2 3 3 18 1 1 5 7 7 10 5 5 12 8 8 12 2 2 2 14 14 23 9 9 10 8 8 8 26 26 27 11 11 11 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 21 21 4 6 15 6 15 15 5 16 17 16 17 17 7 9 9 3 18 19 18 19 19 5 8 8 10 13 13 12 20 20 12 22 22 14 23 24 23 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 106.4776 114.8594 111.4345 110.8837 106.3922 107.4207 105.722 113.3954 112.9613 110.4124 102.7456 111.5262 109.6603 110.9596 114.3779 107.5889 108.7777 131.6235 119.5576 110.175 113.9933 108.2986 108.5202 108.6803 107.0152 112.9836 123.1757 123.8367 115.4613 121.3949 123.1437 118.5247 120.8933 120.5815 122.0665 118.4377 119.4956 110.8414 107.7478 112.4845 109.6614 109.4424 106.5333 120.5509 119.8697 119.5793 111.1914 111.1629 111.164 106.4316 108.3426 108.3694 111.1355 110.4047 110.7932 108.0743 107.647 108.6818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 11 11 11 21 21 21 6 6 6 21 21 21 1 1 1 6 6 6 15 15 15 1 1 1 4 4 4 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 7 7 1 1 5 5 7 7 13 13 7 7 7 10 10 10 5 5 20 20 8 8 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 7 7 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 6 15 5 8 3 18 19 3 18 19 14 23 24 14 23 24 5 16 17 5 16 17 5 16 17 2 18 19 2 18 19 2 18 19 7 9 7 9 7 9 1 8 1 8 12 20 12 20 10 13 10 13 12 22 12 22 26 27 28 26 27 28 10 25 10 25 9 25 9 25 29 30 31 29 30 31 29 30 -15.2423 106.5 -135.5904 8.6103 -172.0858 169.879 -67.8484 51.1345 -62.9666 59.306 178.2889 178.8508 -61.159 55.9604 51.4165 171.4067 -71.4738 15.7542 -103.1577 137.7725 -102.1046 138.9834 19.9136 131.31 12.398 -106.6717 173.8826 48.4351 -67.6068 -68.8575 165.695 49.6531 59.061 -66.3865 177.5716 -11.0244 171.3852 108.2832 -69.3072 -129.7887 52.6209 1.869 -177.4296 179.7984 0.4999 177.2321 -2.5193 -0.145 -179.8964 -179.6538 0.4519 -0.4253 179.6804 0.0176 -179.8015 179.9099 0.0907 -59.0133 59.3733 180.1873 121.1007 -120.5128 0.3013 -0.241 179.8721 179.5112 -0.3757 0.31 -179.8028 -179.8727 0.0145 -62.1002 57.8137 178.2659 179.0587 -61.0273 59.4249 62.5339 -177.5522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,9,4,6,8,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s7;s5;s8;s2;s9s10;s8;s11;s3;s4;s4;s6;s6;s9;s2;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694640 0.000000 1.452169 2.439134 0.000000 2.430675 2.971536 1.536691 0.000000 2.305893 4.341736 2.296438 1.479865 0.000000 2.418721 1.433975 1.519847 2.542326 3.594436 0.000000 1.371402 4.588583 2.224947 2.341254 1.386408 3.485017 0.000000 2.436655 5.940832 3.563505 3.661181 2.420303 4.761777 1.381237 0.000000 3.599730 5.559214 3.659851 2.590083 1.382829 4.933141 2.408779 2.827512 0.000000 3.672123 6.884720 4.557037 4.226660 2.766218 5.839516 2.377593 1.396039 2.434804 0.000000 4.818746 1.464825 3.755768 4.321009 5.667817 2.400072 5.825545 7.132953 6.879843 8.136288 0.000000 4.119584 6.724491 4.594534 3.812610 2.385156 5.909824 2.754174 2.432780 1.397460 1.404924 8.027453 0.000000 2.943382 6.634730 4.331079 4.832067 3.789039 5.311525 2.506063 1.488225 4.315721 2.505565 7.690822 3.798552 0.000000 6.126107 2.462904 4.900878 5.207924 6.656330 3.744726 7.023932 8.377344 7.752466 9.280654 1.514751 9.006945 9.049402 0.000000 2.056588 2.723841 1.099967 2.173164 2.834812 2.158159 2.757772 3.974820 4.088146 4.940565 4.084053 4.985667 4.665008 5.073082 0.000000 3.304441 3.104445 2.191234 1.093572 2.159675 3.121926 3.185033 4.441899 2.927800 4.856280 4.502255 4.246755 5.660042 5.110492 2.359551 0.000000 2.998179 2.944917 2.204088 1.095337 2.117737 2.630956 2.959531 4.207345 3.002721 4.712514 4.066017 4.230144 5.355040 4.926361 3.056400 1.792701 0.000000 2.622774 2.094649 2.139974 3.477936 4.336871 1.097853 3.917762 5.051037 5.715042 6.275011 2.664116 6.551919 5.307239 4.078259 2.470645 4.042202 3.683910 0.000000 2.640757 2.095308 2.145166 2.796492 3.701988 1.097955 3.573723 4.759371 4.963585 5.796997 2.653922 5.881835 5.291581 4.053518 3.058574 3.584605 2.500692 1.751472 0.000000 4.460864 5.785469 4.233362 2.896187 2.155143 5.404842 3.397284 3.911967 1.084534 3.419633 7.085330 2.161367 5.400142 7.776595 4.621375 2.926212 3.146742 6.296976 5.440989 0.000000 3.966317 1.019406 2.640575 3.274253 4.608667 2.028810 4.855734 6.195871 5.807411 7.135510 2.046430 6.971031 6.875751 2.663105 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85933 0.94523 0.90549 0.98920 1.16334 1.29840 0.17258 0.34387 0.43580 1.15931 0.83100 0.83649 0.75054 0.92321 1.18057 0.96532 0.07679 0.40626 0.11926 1.17440 0.81391 0.74633 0.55006 0.80957 0.82109 0.93631 0.01442 0.04740 0.15907 1.17418 0.81414 0.72538 0.63285 0.88931 0.88855 0.94020 0.08520 0.13235 0.26509 1.17425 0.81389 0.75308 0.33808 0.91612 0.92680 0.80740 -0.08504 -0.11965 0.22727 1.17425 0.81418 0.73448 0.60745 0.84228 0.89612 0.93495 0.04760 0.16722 0.23453 1.17430 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-3.0129 -2.9425 -1.7095 -2.2430 -0.0596 -29.2664 17.4287 -4.4190 -23.6899 -14.2114 0.8505 6.4026 -1.8998 0.0916 -0.4470 -4354.9108 -794.0537 -154.0076 -61.6016 -13.3678 -41.8490 3.8753 -3.8234 1.3326 -897.1524 -803.6422 -166.0955 4.1998 -3.3801 1.4732 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,9,4,6,8,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s7;s5;s8;s2;s9s10;s8;s11;s3;s4;s4;s6;s6;s9;s2;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.775453 0.000000 1.512257 2.475927 0.000000 2.458305 3.108649 1.557784 0.000000 2.355382 4.280324 2.406672 1.522730 0.000000 2.461370 1.477653 1.541344 2.590222 3.371498 0.000000 1.412829 4.536643 2.344150 2.386789 1.412024 3.281474 0.000000 2.483900 5.830311 3.704646 3.748919 2.490899 4.485279 1.411236 0.000000 3.664827 5.438164 3.796547 2.672139 1.406123 4.631477 2.435131 2.891945 0.000000 3.726776 6.704214 4.701749 4.307696 2.810334 5.474474 2.394397 1.420530 2.462248 0.000000 4.954162 1.481889 3.828798 4.385615 5.395775 2.494100 5.638906 6.816771 6.418555 7.631883 0.000000 4.187594 6.550271 4.748730 3.906874 2.428052 5.543399 2.780252 2.482165 1.418771 1.416550 7.469041 0.000000 2.975134 6.526618 4.446605 4.913369 3.872359 5.078584 2.551518 1.514088 4.405721 2.581130 7.449134 3.885135 0.000000 6.246169 2.486716 4.951787 5.313813 6.507375 3.839532 6.928394 8.181844 7.462794 8.939446 1.538135 8.633964 8.888620 0.000000 2.100691 2.730321 1.104785 2.233834 3.261850 2.187262 3.149508 4.451361 4.633452 5.514457 4.170172 5.598650 5.029302 5.092291 0.000000 3.091700 3.731715 2.217139 1.106422 2.179037 3.448530 3.058216 4.350050 3.088952 4.833847 5.095303 4.344609 5.502739 5.812090 2.404952 0.000000 3.311990 2.705433 2.191407 1.103857 2.219185 2.602738 3.230697 4.537554 3.051937 4.961074 3.780429 4.379886 5.739388 4.576704 2.879660 1.783482 0.000000 2.586782 2.184020 2.171147 3.523902 4.122157 1.115975 3.664469 4.681453 5.417635 5.840275 2.887668 6.153166 4.936916 4.275597 2.552973 4.324990 3.692086 0.000000 2.747020 2.106554 2.166961 2.743328 3.147675 1.107480 3.141291 4.194412 4.205059 5.012806 2.670877 5.025880 4.897218 4.112320 3.089997 3.784429 2.575867 1.787522 0.000000 4.536800 5.687956 4.369196 2.987094 2.181757 5.137434 3.436041 3.987682 1.095760 3.456812 6.608740 2.189859 5.501465 7.478042 5.149041 3.221983 3.075089 6.050729 4.706546 0.000000 4.061934 1.030985 2.728561 3.520322 4.827431 2.088021 5.012087 6.338784 6.063329 7.303926 2.085225 7.198351 6.942378 2.647839 2.549335 3.897891 3.288360 2.507861 2.982149 6.318731 0.000000 4.636425 7.725170 5.728199 5.402649 3.907178 6.448211 3.392961 2.169135 3.450789 1.096910 8.599892 2.177130 2.787235 9.945348 6.517610 5.909351 6.047861 6.720757 5.949839 4.356545 8.332399 0.000000 5.078999 2.103209 4.076065 4.384300 5.177670 2.739158 5.512989 6.595923 6.023847 7.256901 1.107621 7.016386 7.322263 2.176952 4.662524 5.220082 3.653340 3.267416 2.448275 6.166156 2.972087 8.189959 0.000000 5.151799 2.171775 4.245915 5.090550 5.983425 2.778642 5.979812 7.052284 7.076213 7.985037 1.119036 8.003242 7.469715 2.182648 4.533538 5.848367 4.644649 2.724306 2.993871 7.394902 2.559378 8.890693 1.784518 0.000000 5.282847 7.486760 5.794231 4.833775 3.423908 6.549306 3.875556 3.464424 2.181945 2.176809 8.342121 1.095420 4.756755 9.455631 6.641072 5.194692 5.194773 7.194317 5.967432 2.521821 8.166830 2.497350 7.809912 8.917628 0.000000 2.955953 6.673053 4.454131 5.061412 4.217841 5.265885 2.872759 2.173979 4.906501 3.314211 7.717336 4.530278 1.105943 9.102472 4.802189 5.483906 6.004241 5.046799 5.313140 5.980908 6.930402 3.564188 7.741621 7.716924 5.432489 0.000000 2.965866 6.166692 4.380455 5.088076 4.221877 4.689168 2.874752 2.173790 4.907283 3.310797 6.933165 4.526959 1.106166 8.424077 5.001206 5.819484 5.799520 4.369970 4.468917 5.983453 6.612563 3.557910 6.807701 6.817111 5.427090 1.771671 0.000000 4.059901 7.565285 5.509901 5.850064 4.661745 6.115721 3.463976 2.171737 4.928159 2.693921 8.434969 4.107620 1.103446 9.892037 6.114320 6.418621 6.649597 5.977952 5.839654 6.004903 8.020346 2.441786 8.233030 8.444776 4.786516 1.791309 1.791792 0.000000 6.463113 2.778547 5.147106 5.672462 6.974903 4.160060 7.310869 8.603315 8.039067 9.467468 2.195443 9.230089 9.221694 1.107225 5.051252 6.036779 5.074686 4.450006 4.678883 8.097137 2.508130 10.487281 3.105624 2.551514 10.105349 9.309512 8.763529 10.267894 0.000000 6.407970 2.732396 5.015014 5.056947 6.300131 4.134209 6.934895 8.231097 7.131276 8.858722 2.183793 8.386874 9.099167 1.104060 5.180059 5.444821 4.194338 4.799991 4.343669 6.995354 2.943861 9.895449 2.526556 3.104138 9.139959 9.329673 8.750176 10.089540 1.789811 0.000000 7.123192 3.447285 5.909638 6.270990 7.369099 4.670512 7.767684 8.955346 8.257493 9.679747 2.189264 9.378381 9.625106 1.104777 6.118156 6.834266 5.483679 5.006219 4.788748 8.254724 3.683854 10.649302 2.522400 2.509814 10.160884 9.906017 9.083349 10.593588 1.785534 1.794679 0.000000 1.4529001 0.3179667 0.2855998 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= 171 171 171 171 171 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 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 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= 7021 NPrTT= 35325 LenC2= 6425 LenP2D= 21352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.339832552644 -596.436822421632 -0.096989868988 -596.608275872117 -0.171453450486 -596.612280505600 -0.004004633483 -596.622563277261 -0.010282771661 -596.623225561407 -0.000662284146 -596.623235357480 -0.000009796074 -596.623238677828 -0.000003320347 -596.623168408606 0.000070269222 -596.623168499407 -0.000000090801 -596.623168577679 -0.000000078272 -596.623168651997 -0.000000074318 -596.623168656516 -0.000000004518 -596.623168656591 -0.000000000075 -596.623168656608 -0.000000000017 -596.623168656597 0.000000000011 -596.623168657 16 5.946772025588e+02 -3.140749752148e+03 1.073438573843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05666776e-01 5.86821303e-03 -2.58433329e-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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004608901 -0.022858259 0.002803674 0.010154980 0.017678400 0.004912623 0.039551515 0.006704329 -0.001741446 0.003181000 -0.001045409 -0.004335969 -0.005164104 0.015895483 -0.000560229 -0.016714151 -0.016191550 0.000669025 -0.019359374 0.006051929 0.003838959 -0.016253032 -0.016038589 0.001300398 -0.003643516 0.008778021 0.000514122 -0.005281293 0.013953495 0.001012724 0.003599669 0.005904460 -0.000756338 -0.013623357 0.005156135 0.001505049 -0.002390093 -0.008288776 0.000399306 0.005396877 0.003988845 0.000188469 0.000768327 0.000533225 -0.007949382 0.004281485 0.004077106 -0.000682953 0.008448369 0.001824464 0.003497529 -0.000908075 -0.015601085 -0.001607592 -0.000632627 0.003378631 0.005619861 0.002225255 0.007223725 -0.000312330 0.001511128 0.003959367 -0.010215911 -0.004562349 -0.004283015 0.000235588 -0.004472131 -0.000975160 0.005830909 0.004799801 -0.014880759 0.000488837 -0.004928796 0.004048998 0.000211014 0.003817678 -0.006700511 -0.003728998 0.004486238 -0.006611919 0.002540113 -0.005424078 0.000210777 0.000518599 0.002027486 0.000814452 -0.007352181 -0.002113795 0.005239230 0.001131466 0.006612064 -0.001946040 0.002025064 0.039551515 0.008330599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.640687507540 -596.640716368923 -0.000028861383 -596.640716266486 0.000000102437 -596.640716458379 -0.000000191892 -596.640716467894 -0.000000009515 -596.640716471125 -0.000000003232 -596.640716471246 -0.000000000121 -596.640716471255 -0.000000000009 -596.640716471258 -0.000000000003 -596.640716471 9 5.935496660787e+02 -3.121110233472e+03 1.064399283762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779498 -13.984388 -9.956468 -9.943086 -9.922007 -9.920645 -9.906118 -9.903112 -9.901430 -9.897196 -9.894808 -9.891977 -9.887240 -9.882948 -0.958769 -0.825077 -0.767376 -0.722498 -0.689634 -0.673204 -0.655292 -0.609878 -0.598815 -0.548720 -0.541039 -0.524421 -0.513535 -0.440400 -0.437560 -0.432378 -0.422876 -0.410409 -0.397016 -0.386506 -0.366664 -0.366131 -0.361230 -0.350062 -0.341907 -0.332318 -0.327209 -0.321713 -0.312765 -0.309354 -0.306794 -0.298817 -0.296467 -0.276147 -0.262604 -0.206790 -0.176244 -0.173359 -0.025497 -0.014860 0.044464 0.074668 0.089968 0.097577 0.101004 0.105934 0.110994 0.113522 0.124106 0.135073 0.139885 0.145434 0.153243 0.161528 0.164957 0.170996 0.173620 0.176614 0.179245 0.186524 0.190596 0.192310 0.193503 0.206651 0.211240 0.226818 0.237108 0.242802 0.245824 0.259040 0.266537 0.272617 0.279727 0.287391 0.294003 0.300191 0.307738 0.311480 0.325935 0.339056 0.343886 0.349582 0.357251 0.369401 0.374549 0.380470 0.393212 0.399882 0.402864 0.417855 0.432264 0.434662 0.438606 0.451208 0.462853 0.464302 0.476775 0.492752 0.517812 0.527139 0.544591 0.556474 0.582982 0.613814 0.632949 0.646798 0.662481 0.675434 0.722845 0.733621 0.755005 0.773545 0.791355 0.846634 0.856831 0.895040 0.900152 0.915486 0.943440 0.959483 0.965250 0.970093 0.982501 1.012620 1.024530 1.033768 1.054815 1.064174 1.079442 1.081671 1.100698 1.113418 1.132588 1.149304 1.156609 1.166124 1.191307 1.227572 1.248090 1.252122 1.316259 1.336321 1.408029 1.449061 1.541377 1.822407 22.313941 22.495888 22.546357 22.560221 22.594618 22.617900 22.636670 22.643503 22.657867 22.690585 22.714213 22.805846 31.500324 41.583973 29.116588 22.049304 15.959183 15.953077 15.959935 15.957911 15.955293 15.953740 15.956016 15.955458 15.955553 15.956334 15.957121 15.956188 2.423078 1.752782 1.568405 1.551319 1.488368 1.620249 1.599427 1.513925 1.540902 1.337769 1.528209 1.462927 1.523778 1.218242 1.399352 1.203009 1.149404 1.195051 1.379302 1.105212 1.113420 1.248453 1.210756 1.217438 1.232044 1.230024 1.421281 1.231540 1.396905 1.199448 1.283749 1.539543 1.315780 1.920975 1.457730 1.180952 1.735789 1.636595 1.414544 1.574646 1.911536 1.265485 1.300074 1.109097 1.325126 1.551219 1.085388 1.145230 1.212448 1.409994 1.338561 1.153227 1.355912 1.016842 1.146706 1.146421 1.065113 1.265708 1.186721 1.436532 1.606056 1.138177 1.324086 1.604067 1.309168 1.150438 1.421081 1.070702 1.230882 1.425792 1.557623 1.351184 1.568514 1.267654 1.480653 1.237039 1.458707 1.427917 1.909040 1.311763 1.974679 2.159614 1.897918 1.624531 2.311956 1.819224 1.851277 1.891176 1.717796 2.393964 2.086324 2.081153 1.796199 2.363632 1.650231 2.447088 1.906809 1.692278 1.886662 1.737311 1.923255 2.429124 2.049683 1.838615 3.210184 2.087564 2.033390 2.256586 2.613984 2.599532 2.298114 2.425655 2.414629 2.748694 2.788880 2.943381 3.076600 2.943595 2.987469 2.984179 2.967781 2.999909 2.949305 2.792271 2.844273 2.845773 2.656858 2.686868 2.634864 2.573225 2.737809 2.660876 2.642495 2.739283 2.625339 2.695949 2.775284 2.806365 2.729687 2.851515 2.725693 2.982274 2.913866 2.895564 3.514312 5.379469 57.409574 57.408027 57.411471 57.410186 57.412732 57.386897 57.394104 57.385692 57.393682 57.389758 57.393579 57.384557 80.073445 105.840461 5.935496660787D+02 PT2987.100S Thu May 4 21:16:54 2017 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 C H H H H H H H H H H H H H H H H H -0.245544 -0.248761 -0.072562 -0.547250 0.247794 -0.453047 0.053403 0.344401 -0.432520 -0.432636 -0.324708 -0.237082 -0.804764 -0.693051 0.220613 0.239876 0.254044 0.213076 0.226846 0.246319 0.238511 0.238243 0.215980 0.185449 0.225265 0.234812 0.237053 0.218803 0.203726 0.234425 0.213284 0.00000 -9.92065 -9.90612 -9.90311 -9.90143 -9.89720 -9.89481 -9.89198 -9.88724 -9.88295 -0.95877 -0.82508 -0.76738 -0.72250 -0.68963 -0.67320 -0.65529 -0.60988 -0.59882 -0.54872 -0.54104 -0.52442 -0.51353 -0.44040 -0.43756 -0.43238 -0.42288 -0.41041 -0.39702 -0.38651 -0.36666 -0.36613 -0.36123 -0.35006 -0.34191 -0.33232 -0.32721 -0.32171 -0.31276 -0.30935 -0.30679 -0.29882 -0.29647 -0.27615 -0.26260 -0.20679 -0.17624 -0.17336 -0.02550 -0.01486 0.04446 0.07467 0.08997 0.09758 0.10100 0.10593 0.11099 0.11352 0.12411 0.13507 0.13989 0.14543 0.15324 0.16153 0.16496 0.17100 0.17362 0.17661 0.17925 0.18652 0.19060 0.19231 0.19350 0.20665 0.21124 0.22682 0.23711 0.24280 0.24582 0.25904 0.26654 0.27262 0.27973 0.28739 0.29400 0.30019 0.30774 0.31148 0.32594 0.33906 0.34389 0.34958 0.35725 0.36940 0.37455 0.38047 0.39321 0.39988 0.40286 0.41786 0.43226 0.43466 0.43861 0.45121 0.46285 0.46430 0.47678 0.49275 0.51781 0.52714 0.54459 0.55647 0.58298 0.61381 0.63295 0.64680 0.66248 0.67543 0.72285 0.73362 0.75500 0.77355 0.79136 0.84663 0.85683 0.89504 0.90015 0.91549 0.94344 0.95948 0.96525 0.97009 0.98250 1.01262 1.02453 1.03377 1.05481 1.06417 1.07944 1.08167 1.10070 1.11342 1.13259 1.14930 1.15661 1.16612 1.19131 1.22757 1.24809 1.25212 1.31626 1.33632 1.40803 1.44906 1.54138 1.82241 22.31394 22.49589 22.54636 22.56022 22.59462 22.61790 22.63667 22.64350 22.65787 22.69059 22.71421 22.80585 31.50032 41.58397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85927 0.94870 0.92294 0.99145 1.15991 1.25413 0.21679 0.37494 0.42480 1.15937 0.83102 0.83359 0.76006 0.91444 1.20448 0.92228 0.10384 0.44903 0.11410 1.17453 0.81390 0.74848 0.58061 0.76145 0.81398 0.93976 0.03300 0.04747 0.16337 1.17424 0.81416 0.72261 0.66648 0.88753 0.87589 0.92349 0.12292 0.13716 0.22530 1.17434 0.81398 0.75187 0.38389 0.87645 0.90596 0.82544 -0.01788 -0.12324 0.16230 1.17434 0.81421 0.73443 0.62034 0.80919 0.90613 0.91703 0.04715 0.22059 0.16489 1.17443 0.81372 0.76900 0.38369 0.85654 0.87916 0.81069 0.00812 0.09445 0.16093 1.17435 0.81399 0.75230 0.38718 0.88120 0.90212 0.81218 -0.10698 -0.09737 0.14360 1.17437 0.81409 0.74854 0.55848 0.88644 0.92976 0.80062 0.09414 0.19662 0.21026 1.17441 0.81407 0.75211 0.54888 0.89903 0.90796 0.79832 0.19586 0.07964 0.23346 1.17435 0.81434 0.73350 0.60293 0.84599 0.92089 0.85405 0.05937 0.17982 0.13402 1.17439 0.81419 0.75172 0.51349 0.89106 0.91167 0.80755 0.08689 0.05558 0.23041 1.17419 0.81432 0.72335 0.72429 0.92812 0.87287 0.93049 0.23189 0.15662 0.23727 1.17425 0.81435 0.72522 0.68425 0.88130 0.91275 0.91312 0.15437 0.20579 0.22242 0.51948 0.25347 0.51148 0.25576 0.50633 0.23050 0.51223 0.26729 0.51378 0.26282 0.51609 0.24511 0.50653 0.24999 0.51641 0.25461 0.51623 0.27006 0.51334 0.30291 0.51632 0.26292 0.50722 0.25491 0.50728 0.25741 0.51120 0.27437 0.51045 0.28628 0.50884 0.25990 0.50967 0.27579 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 C H H H H H H H H H H H H H H H H H -0.285328 -0.292193 -0.076562 -0.549770 0.246908 -0.408298 0.049298 0.337429 -0.413338 -0.403732 -0.319254 -0.236947 -0.793399 -0.687826 0.227047 0.232766 0.263175 0.220486 0.223395 0.238800 0.243477 0.228976 0.213717 0.183746 0.220761 0.237868 0.235308 0.214430 0.203264 0.231263 0.214535 0.00000 8.05432468e-01 8.62294185e-03 -6.16267133e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0472 0.0219 -0.0157 2.0474 -75.3610 -83.2242 -84.0520 -1.4394 -3.6765 -0.2613 5.5181 -2.3451 -3.1729 -1.4394 -3.6765 -0.2613 -22.7181 14.4562 2.3174 -22.3324 -15.7943 15.0300 0.7459 2.1306 8.6998 0.0438 -4055.7351 -793.9929 -340.5756 -64.2168 -36.1433 -60.1654 -33.8657 22.5959 -40.1368 -838.7706 -743.3100 -198.2547 16.2403 -3.7080 -19.8619 0 -596.6407165 3.879E-9 1.546E-5 4.1025355,-1.7435413,-2.3589942,-1.070191,-2.7334142,-0.1942863 C01 [X(C12H17N1O1)] 0.8054325 0.0086229 -0.0061627 @ -0.000060159 -0.000046714 -0.000002480 0.000004041 -0.000026206 0.000001225 0.000068801 0.000080122 0.000000125 -0.000005838 -0.000026636 0.000006590 0.000001400 -0.000013674 -0.000001722 0.000003751 0.000006331 -0.000012958 0.000005473 0.000012138 0.000016665 0.000009141 0.000006279 0.000002379 -0.000000091 0.000002004 -0.000002155 -0.000016783 -0.000011174 -0.000011460 -0.000020002 0.000003875 -0.000011409 0.000004348 0.000000568 0.000006561 0.000004933 0.000005263 0.000007843 0.000001208 -0.000008113 -0.000000673 -0.000002129 -0.000003530 0.000006295 -0.000002088 0.000000142 0.000008304 -0.000003263 0.000008717 -0.000000117 0.000003446 0.000006752 -0.000002573 0.000001701 -0.000006407 -0.000002884 -0.000001632 -0.000003777 0.000008858 -0.000001960 0.000011462 0.000004763 0.000003410 0.000001411 0.000002871 0.000009970 0.000000380 0.000000255 -0.000000578 0.000001203 -0.000006566 0.000002531 -0.000001580 0.000006096 -0.000014834 0.000003313 -0.000004716 0.000002360 0.000001751 -0.000015520 0.000006911 -0.000004818 0.000000753 -0.000001384 0.000000035 -0.000001020 0.000002561 0.000000059 0.000002351 -0.000005244 0.000000822 -0.000005680 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,9,4,6,8,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s7;s5;s8;s2;s9s10;s8;s11;s3;s4;s4;s6;s6;s9;s2;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000036763 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,11,12,10,9,4,6,8,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s7;s5;s8;s2;s9s10;s8;s11;s3;s4;s4;s6;s6;s9;s2;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22118.inp" -scrdir="/scratch/" chk=000036763-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 000036763 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 12 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 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 0 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 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| 0.000312 0.000071 0.108700 0.031126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263402e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.5205688673 174 404 174 52 52 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,9,4,6,8,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s7;s5;s8;s2;s9s10;s8;s11;s3;s4;s4;s6;s6;s9;s2;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.775452 0.000000 1.512256 2.475927 0.000000 2.458305 3.108649 1.557784 0.000000 2.355382 4.280324 2.406671 1.522731 0.000000 2.461370 1.477653 1.541344 2.590222 3.371499 0.000000 1.412830 4.536643 2.344150 2.386789 1.412023 3.281474 0.000000 2.483900 5.830310 3.704645 3.748919 2.490898 4.485279 1.411235 0.000000 3.664827 5.438164 3.796547 2.672140 1.406123 4.631477 2.435131 2.891945 0.000000 3.726776 6.704214 4.701749 4.307697 2.810334 5.474475 2.394397 1.420530 2.462248 0.000000 4.954161 1.481889 3.828798 4.385615 5.395775 2.494100 5.638906 6.816770 6.418554 7.631882 0.000000 4.187594 6.550271 4.748730 3.906875 2.428053 5.543400 2.780251 2.482164 1.418772 1.416550 7.469041 0.000000 2.975134 6.526618 4.446605 4.913370 3.872358 5.078584 2.551518 1.514088 4.405722 2.581130 7.449134 3.885134 0.000000 6.246168 2.486716 4.951786 5.313812 6.507375 3.839532 6.928393 8.181844 7.462793 8.939445 1.538135 8.633964 8.888619 0.000000 2.100691 2.730321 1.104786 2.233834 3.261850 2.187263 3.149508 4.451361 4.633453 5.514457 4.170172 5.598650 5.029302 5.092291 0.000000 3.091700 3.731715 2.217140 1.106422 2.179037 3.448531 3.058216 4.350049 3.088951 4.833847 5.095303 4.344609 5.502739 5.812090 2.404952 0.000000 3.311989 2.705433 2.191407 1.103857 2.219185 2.602738 3.230697 4.537553 3.051936 4.961074 3.780429 4.379885 5.739388 4.576704 2.879661 1.783482 0.000000 2.586782 2.184020 2.171148 3.523903 4.122157 1.115975 3.664470 4.681453 5.417635 5.840275 2.887668 6.153166 4.936916 4.275597 2.552973 4.324990 3.692086 0.000000 2.747020 2.106554 2.166961 2.743328 3.147675 1.107480 3.141291 4.194412 4.205059 5.012806 2.670877 5.025880 4.897218 4.112320 3.089998 3.784429 2.575867 1.787523 0.000000 4.536800 5.687956 4.369196 2.987094 2.181758 5.137435 3.436041 3.987682 1.095760 3.456812 6.608741 2.189859 5.501465 7.478042 5.149041 3.221983 3.075089 6.050729 4.706546 0.000000 4.061933 1.030984 2.728561 3.520322 4.827431 2.088021 5.012087 6.338783 6.063329 7.303926 2.085225 7.198351 6.942378 2.647839 2.549336 3.897892 3.288360 2.507861 2.982149 6.318731 0.000000 4.636425 7.725169 5.728198 5.402650 3.907178 6.448211 3.392961 2.169135 3.450789 1.096909 8.599892 2.177130 2.787235 9.945347 6.517610 5.909351 6.047860 6.720757 5.949839 4.356545 8.332399 0.000000 5.078998 2.103209 4.076065 4.384299 5.177670 2.739158 5.512989 6.595923 6.023847 7.256901 1.107620 7.016387 7.322263 2.176951 4.662524 5.220082 3.653340 3.267416 2.448275 6.166157 2.972087 8.189959 0.000000 5.151799 2.171776 4.245915 5.090551 5.983425 2.778642 5.979812 7.052284 7.076213 7.985037 1.119036 8.003242 7.469715 2.182648 4.533539 5.848368 4.644650 2.724307 2.993872 7.394902 2.559378 8.890693 1.784518 0.000000 5.282848 7.486760 5.794231 4.833775 3.423908 6.549307 3.875556 3.464424 2.181945 2.176810 8.342121 1.095420 4.756755 9.455630 6.641072 5.194692 5.194773 7.194318 5.967432 2.521821 8.166830 2.497350 7.809912 8.917628 0.000000 2.955953 6.673053 4.454131 5.061413 4.217840 5.265885 2.872759 2.173979 4.906501 3.314211 7.717335 4.530278 1.105943 9.102471 4.802189 5.483906 6.004240 5.046798 5.313140 5.980908 6.930401 3.564188 7.741620 7.716923 5.432490 0.000000 2.965866 6.166692 4.380454 5.088077 4.221876 4.689168 2.874753 2.173791 4.907284 3.310797 6.933165 4.526959 1.106166 8.424076 5.001206 5.819484 5.799520 4.369970 4.468917 5.983453 6.612562 3.557910 6.807701 6.817111 5.427091 1.771670 0.000000 4.059901 7.565285 5.509901 5.850064 4.661744 6.115721 3.463976 2.171737 4.928158 2.693920 8.434969 4.107619 1.103446 9.892037 6.114320 6.418620 6.649596 5.977952 5.839655 6.004903 8.020346 2.441785 8.233030 8.444776 4.786516 1.791309 1.791792 0.000000 6.463113 2.778548 5.147106 5.672462 6.974903 4.160060 7.310869 8.603315 8.039067 9.467468 2.195444 9.230089 9.221694 1.107226 5.051252 6.036780 5.074687 4.450006 4.678883 8.097137 2.508130 10.487281 3.105624 2.551514 10.105349 9.309512 8.763529 10.267894 0.000000 6.407969 2.732396 5.015014 5.056946 6.300131 4.134209 6.934895 8.231096 7.131276 8.858722 2.183793 8.386874 9.099167 1.104060 5.180060 5.444821 4.194338 4.799991 4.343668 6.995354 2.943861 9.895449 2.526555 3.104137 9.139959 9.329672 8.750176 10.089539 1.789811 0.000000 7.123192 3.447286 5.909639 6.270990 7.369100 4.670512 7.767684 8.955346 8.257493 9.679747 2.189264 9.378381 9.625106 1.104777 6.118157 6.834267 5.483679 5.006220 4.788748 8.254725 3.683854 10.649303 2.522401 2.509815 10.160884 9.906017 9.083349 10.593588 1.785534 1.794679 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,9,4,6,8,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s7;s5;s8;s2;s9s10;s8;s11;s3;s4;s4;s6;s6;s9;s2;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4529001 0.3179667 0.2855998 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= 7021 NPrTT= 35325 LenC2= 6425 LenP2D= 21352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.385898692858 -596.470559281310 -0.084660588451 -596.624454552789 -0.153895271479 -596.628299137228 -0.003844584439 -596.639941770149 -0.011642632920 -596.640699104151 -0.000757334003 -596.640713627926 -0.000014523774 -596.640720290730 -0.000006662805 -596.640731145066 -0.000010854335 -596.640731376817 -0.000000231751 -596.640731402071 -0.000000025254 -596.640731559136 -0.000000157065 -596.640731569065 -0.000000009929 -596.640731569269 -0.000000000204 -596.640731569317 -0.000000000048 -596.640731569311 0.000000000006 -596.640731569 16 5.935494369494e+02 -3.121109726554e+03 1.064398989168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596637. 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= 15225 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= 6.61D-15 1.04D-09 XBig12= 2.41D+02 7.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 7.61D+01 2.02D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 3.17D-01 5.97D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 6.07D-05 5.25D-04. 51 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 7.62D-09 8.49D-06. 4 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 5.76D-13 6.42D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.48D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.553 0.512 139.547 -18.401 -0.682 97.267 266.286 3.474 270.243 -48.879 -7.538 165.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1497.900S Thu May 4 21:23:21 2017 -18.77950 -13.98440 -9.95647 -9.94310 -9.92201 -9.92065 -9.90612 -9.90313 -9.90143 -9.89721 -9.89482 -9.89198 -9.88724 -9.88295 -0.95877 -0.82508 -0.76739 -0.72250 -0.68963 -0.67321 -0.65529 -0.60988 -0.59882 -0.54872 -0.54104 -0.52442 -0.51354 -0.44040 -0.43756 -0.43238 -0.42288 -0.41041 -0.39702 -0.38650 -0.36667 -0.36613 -0.36123 -0.35006 -0.34191 -0.33232 -0.32721 -0.32171 -0.31276 -0.30937 -0.30680 -0.29882 -0.29647 -0.27615 -0.26261 -0.20679 -0.17624 -0.17336 -0.02550 -0.01487 0.04446 0.07467 0.08994 0.09758 0.10098 0.10593 0.11099 0.11352 0.12410 0.13507 0.13989 0.14543 0.15324 0.16152 0.16496 0.17099 0.17362 0.17662 0.17925 0.18652 0.19059 0.19229 0.19350 0.20665 0.21124 0.22682 0.23710 0.24279 0.24581 0.25902 0.26653 0.27261 0.27972 0.28737 0.29399 0.30017 0.30774 0.31147 0.32592 0.33902 0.34387 0.34959 0.35724 0.36937 0.37454 0.38047 0.39320 0.39985 0.40273 0.41784 0.43227 0.43461 0.43861 0.45119 0.46285 0.46427 0.47675 0.49272 0.51781 0.52712 0.54457 0.55647 0.58298 0.61380 0.63295 0.64683 0.66252 0.67543 0.72284 0.73363 0.75500 0.77354 0.79136 0.84664 0.85684 0.89504 0.90015 0.91547 0.94343 0.95948 0.96524 0.97008 0.98249 1.01260 1.02451 1.03377 1.05482 1.06417 1.07944 1.08166 1.10070 1.11342 1.13257 1.14929 1.15660 1.16613 1.19130 1.22757 1.24809 1.25211 1.31623 1.33632 1.40803 1.44905 1.54138 1.82241 22.31393 22.49589 22.54636 22.56021 22.59461 22.61790 22.63667 22.64350 22.65786 22.69058 22.71420 22.80584 31.50032 41.58397 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 C H H H H H H H H H H H H H H H H H -0.285352 -0.292329 -0.076422 -0.549778 0.246549 -0.408412 0.049401 0.337527 -0.413224 -0.403745 -0.319097 -0.236907 -0.793485 -0.687760 0.227051 0.232786 0.263189 0.220504 0.223403 0.238824 0.243510 0.228974 0.213698 0.183737 0.220749 0.237872 0.235316 0.214430 0.203241 0.231235 0.214512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.285352 -0.048819 0.150630 -0.053803 0.246549 0.035495 0.049401 0.337527 -0.174400 -0.174771 0.078338 -0.016158 -0.105865 -0.038772 0.00000 -8.05125916e-01 -1.84147957e-02 -4.82214500e-03 1.75552978e+02 5.12176663e-01 1.39547408e+02 -1.84012124e+01 -6.82336112e-01 9.72673070e+01 -8.6351 -5.3940 -0.0006 -0.0006 0.0002 10.9192 25.9259 46.0066 55.9792 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 25.7779 45.5608 55.8137 86.6145 102.3712 129.3441 156.5624 210.4320 219.0213 247.2368 255.5821 287.9216 319.5367 414.4524 460.0448 463.1313 493.7137 505.2056 539.7721 583.7869 632.4010 684.6213 724.5755 737.9948 767.2595 806.8199 812.5844 854.4723 887.5139 894.1423 907.6952 928.1775 952.6813 958.1056 1020.7158 1035.4960 1043.6470 1046.5260 1073.7424 1077.9847 1106.2869 1115.6445 1146.9264 1151.6511 1176.8375 1196.6309 1215.2976 1240.2709 1262.2323 1272.1546 1279.0653 1283.9963 1319.8297 1342.2429 1379.7945 1390.8522 1393.8628 1402.5754 1428.2635 1451.2484 1460.5577 1465.3955 1471.9187 1472.1783 1479.1672 1483.9462 1484.5059 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