Gaussian 09 GINC-KIMIK2072 CBGUSER 000233947 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,6,7,8,9,13,5,11,10,3,4,2,1/E:(3,4)(5,6)/CRV:10.3,14.1/rA:34O1ONNCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s4s5;s4;s11;s2s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26446.inp" -scrdir="/scratch/" chk=000233947.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233947 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 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 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 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 R33 R34 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 14 10 13 34 8 9 24 10 11 26 6 7 10 15 8 16 17 9 18 19 20 21 22 23 12 13 25 14 27 28 29 30 31 32 33 1.2251 1.4304 0.9935 1.4962 1.4968 1.0273 1.4029 1.485 1.0139 1.5408 1.5405 1.5289 1.1177 1.538 1.1107 1.1028 1.5387 1.1074 1.1076 1.1168 1.1112 1.1114 1.115 1.5401 1.5517 1.1274 1.525 1.1078 1.1094 1.1053 1.1051 1.0976 1.0971 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 13 8 8 9 10 10 11 6 6 6 7 7 10 5 5 5 8 8 16 5 5 5 9 9 18 3 3 3 6 6 20 3 3 3 7 7 22 1 1 4 4 4 4 12 12 13 11 11 11 14 14 27 2 2 2 11 11 29 12 12 12 31 31 32 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 34 9 24 24 11 26 26 7 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 4 5 5 12 13 25 13 25 25 14 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 110.5302 111.8123 108.8538 108.8081 119.255 121.0943 116.4052 109.0459 110.7356 109.542 110.336 108.7387 108.4107 110.785 108.6384 111.7899 109.0233 110.1704 106.2865 111.7604 110.0863 108.9637 109.1448 109.5935 107.1821 109.1653 113.3798 107.467 109.849 109.9105 106.9935 110.7218 107.2546 112.9698 109.5921 108.9013 107.2972 119.3942 124.825 115.7444 110.5383 110.3766 107.2882 110.0879 109.846 108.6418 112.0325 110.5951 109.1345 109.9162 109.4333 105.5134 112.0995 108.3056 102.9518 110.8653 112.8279 109.4363 111.6117 111.7157 111.3105 106.8765 107.6063 107.4753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 34 34 34 9 9 9 24 24 24 8 8 8 24 24 24 11 11 26 26 10 10 10 26 26 26 7 7 7 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 7 7 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 13 13 13 25 25 25 4 4 4 12 12 12 25 25 25 11 11 11 27 27 27 28 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 29 30 6 20 21 6 20 21 7 22 23 7 22 23 1 5 1 5 12 13 25 12 13 25 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 4 1 4 1 4 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 14 27 28 14 27 28 14 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 42.8486 -79.7831 164.3852 59.9809 -62.8306 179.1459 -179.7797 57.4088 -60.6146 -57.6243 -177.1563 64.8225 -177.8905 62.5775 -55.4438 -12.1057 169.983 -171.0262 11.0625 157.8565 -80.1101 38.1013 -42.2558 79.7777 -162.011 56.8982 -62.8349 -179.808 -64.69 175.5769 58.6038 175.7906 56.0575 -60.9156 -54.2209 -175.6844 67.0415 67.6096 -53.8539 -171.128 -173.6133 64.9231 -52.3509 120.6766 -61.5404 -0.1494 177.6336 -119.1264 58.6567 -59.7804 65.117 -177.4166 59.7219 -175.3808 -57.9144 175.9966 -59.106 58.3604 54.6983 172.8153 -70.0903 176.7044 -65.1787 51.9158 -66.1987 51.9183 169.0127 -69.9739 53.0263 168.6725 167.8231 -69.1766 46.4696 48.2298 171.2301 -73.1238 49.8354 171.0037 -65.847 172.1339 -66.6978 56.4516 -67.5433 53.625 176.7743 57.7697 -61.8271 178.0192 -65.6136 174.7896 54.636 178.9511 59.3543 -60.7993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7291 LenP2D= 24360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.37D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00180 0.00304 0.00440 0.00476 0.00483 0.00627 0.00735 0.01181 0.01239 0.01409 0.02099 0.02660 0.03458 0.03554 0.03898 0.03976 0.04186 0.04419 0.04600 0.04772 0.04842 0.04899 0.05069 0.05275 0.05488 0.05511 0.05579 0.05701 0.05873 0.05962 0.06208 0.06643 0.06932 0.07935 0.08066 0.08139 0.08537 0.08569 0.08715 0.09043 0.11798 0.11978 0.12378 0.12482 0.14050 0.14324 0.15149 0.15586 0.15999 0.16022 0.16088 0.17101 0.17532 0.18307 0.19192 0.21798 0.22184 0.22539 0.23141 0.25588 0.26938 0.27424 0.27736 0.28125 0.28608 0.28884 0.30149 0.30637 0.30853 0.31525 0.31827 0.31894 0.31964 0.32028 0.32388 0.32467 0.32507 0.32603 0.32735 0.32854 0.32869 0.32930 0.33119 0.33409 0.33422 0.33982 0.34117 0.34927 0.39618 0.40567 0.42960 0.45463 0.48053 0.50804 0.77164 RFO step: Lambda=-1.51074084D-07. 1 2 3 0.00175054 0.00000506 0.00000000 0.00000402 0.00000048 0.00000048 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 R33 R34 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 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.41923 2.76059 1.89023 2.79927 2.80743 1.94350 2.60691 2.79973 1.93033 2.94573 2.93197 2.91913 2.09933 2.91834 2.09026 2.09512 2.91816 2.08548 2.09093 2.11596 2.08932 2.08899 2.10775 2.92057 2.93196 2.09464 2.91729 2.09909 2.09227 2.10288 2.09277 2.08852 2.08911 2.08786 1.89902 1.96154 1.95244 1.95254 2.13228 2.08220 2.06570 1.90726 1.98287 1.89286 1.93451 1.89378 1.84953 1.93814 1.88387 1.96409 1.88706 1.92254 1.86463 1.95111 1.91450 1.89083 1.90731 1.90028 1.89904 1.89724 1.96832 1.89835 1.90464 1.91420 1.88072 1.91871 1.89339 1.96509 1.91032 1.89466 1.88086 2.10542 2.13947 2.03732 1.92679 1.95173 1.84475 1.94408 1.91274 1.88025 1.98475 1.90594 1.88484 1.92237 1.91113 1.84961 1.98115 1.92715 1.85717 1.88156 1.92717 1.88802 1.94650 1.93445 1.93818 1.87549 1.88330 1.88324 0.43995 -1.67510 2.56314 1.08517 -1.02939 -3.11460 -2.98440 1.18422 -0.90099 -1.05489 3.13994 1.05988 3.01473 0.92638 -1.15368 0.01577 -3.07955 -3.04118 0.14669 2.68068 -1.42760 0.61366 -0.54479 1.63012 -2.61181 0.94947 -1.11612 3.11387 -1.22078 2.99681 0.94362 3.01091 0.94531 -1.10788 -0.91500 -3.03356 1.17891 1.28332 -0.83524 -2.90595 -2.97586 1.18877 -0.88194 2.38942 -0.79943 0.23396 -2.95489 -1.81730 1.27704 -1.02572 1.12748 -3.09920 1.03795 -3.09204 -1.03553 3.06961 -1.06039 0.99613 0.96091 3.03892 -1.19559 3.08362 -1.12155 0.92712 -1.12746 0.95055 2.99923 -1.14823 1.00650 3.01022 2.95568 -1.17277 0.83095 0.87674 3.03147 -1.24799 0.88339 3.02381 -1.20025 3.04864 -1.09413 0.96499 -1.13634 1.00408 3.06320 1.02734 -1.06149 3.12859 -1.11842 3.07593 0.98283 3.13740 1.04857 -1.04453 -0.00003 -0.00005 -0.00003 -0.00008 -0.00009 -0.00003 0.00002 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 0.00002 -0.00017 -0.00016 -0.00018 0.00015 -0.00002 -0.00008 -0.00003 0.00001 -0.00017 0.00011 0.00018 -0.00002 0.00001 0.00006 0.00001 -0.00008 0.00003 -0.00001 0.00002 0.00013 -0.00005 0.00015 -0.00001 0.00000 -0.00006 0.00003 -0.00004 -0.00008 -0.00006 -0.00007 -0.00004 0.00006 0.00002 0.00044 0.00035 -0.00010 0.00028 -0.00029 0.00017 -0.00010 -0.00014 0.00007 -0.00009 0.00008 -0.00019 0.00049 -0.00019 -0.00029 0.00033 -0.00015 -0.00014 -0.00032 0.00027 0.00026 -0.00019 0.00013 -0.00016 -0.00004 0.00024 0.00004 0.00008 -0.00017 -0.00005 0.00021 -0.00011 0.00011 0.00015 -0.00031 0.00004 -0.00021 0.00016 -0.00001 0.00022 -0.00006 0.00006 0.00000 -0.00022 -0.00018 0.00019 0.00004 -0.00006 0.00011 -0.00010 0.00002 0.00022 -0.00042 -0.00019 0.00036 0.00002 -0.00021 0.00005 0.00022 -0.00002 0.00001 -0.00005 0.00383 0.00390 0.00400 0.00040 0.00049 0.00055 0.00126 0.00134 0.00141 -0.00032 -0.00056 -0.00024 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-0.00213 2.41912 2.76066 1.89008 2.79895 2.80709 1.94331 2.60710 2.79952 1.93028 2.94573 2.93198 2.91915 2.09937 2.91851 2.09025 2.09511 2.91826 2.08547 2.09089 2.11596 2.08932 2.08900 2.10786 2.92053 2.93218 2.09457 2.91731 2.09906 2.09231 2.10293 2.09263 2.08851 2.08909 2.08786 1.89883 1.96180 1.95290 1.95300 2.13199 2.08257 2.06546 1.90726 1.98310 1.89289 1.93441 1.89366 1.84948 1.93796 1.88413 1.96402 1.88683 1.92288 1.86452 1.95098 1.91430 1.89091 1.90754 1.90017 1.89918 1.89711 1.96833 1.89849 1.90465 1.91428 1.88062 1.91873 1.89349 1.96511 1.91041 1.89472 1.88055 2.10541 2.13936 2.03743 1.92686 1.95180 1.84467 1.94403 1.91278 1.88019 1.98455 1.90600 1.88495 1.92231 1.91130 1.84952 1.98111 1.92776 1.85639 1.88130 1.92763 1.88806 1.94620 1.93447 1.93842 1.87549 1.88335 1.88322 0.44870 -1.66643 2.57189 1.08522 -1.02926 -3.11444 -2.98314 1.18556 -0.89962 -1.05482 3.13983 1.06006 3.01360 0.92506 -1.15470 0.01405 -3.08119 -3.04069 0.14726 2.68040 -1.42784 0.61334 -0.54723 1.62772 -2.61428 0.94983 -1.11553 3.11448 -1.22046 2.99737 0.94419 3.01114 0.94577 -1.10740 -0.91517 -3.03380 1.17858 1.28336 -0.83526 -2.90606 -2.97599 1.18856 -0.88224 2.39052 -0.79841 0.23497 -2.95396 -1.81606 1.27820 -1.02587 1.12725 -3.09949 1.03786 -3.09220 -1.03576 3.06944 -1.06063 0.99581 0.96074 3.03894 -1.19585 3.08327 -1.12172 0.92668 -1.12758 0.95062 2.99902 -1.14825 1.00632 3.01003 2.95555 -1.17307 0.83065 0.87669 3.03125 -1.24821 0.87930 3.02028 -1.20364 3.04465 -1.09756 0.96172 -1.14034 1.00063 3.05991 1.02504 -1.06361 3.12633 -1.12061 3.07392 0.98067 3.13524 1.04659 -1.04666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.008635 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.638635e-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 R32 R33 R34 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 14 10 13 34 8 9 24 10 11 26 6 7 10 15 8 16 17 9 18 19 20 21 22 23 12 13 25 14 27 28 29 30 31 32 33 1.2802 1.4608 1.0003 1.4813 1.4856 1.0285 1.3795 1.4816 1.0215 1.5588 1.5515 1.5447 1.1109 1.5443 1.1061 1.1087 1.5442 1.1036 1.1065 1.1197 1.1056 1.1054 1.1154 1.5455 1.5515 1.1084 1.5438 1.1108 1.1072 1.1128 1.1074 1.1052 1.1055 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A59 A60 A61 A62 A63 A64 13 8 8 9 10 10 11 6 6 6 7 7 10 5 5 5 8 8 16 5 5 5 9 9 18 3 3 3 6 6 20 3 3 3 7 7 22 1 1 4 4 4 4 12 12 13 11 11 11 14 14 27 2 2 2 11 11 29 12 12 12 31 31 32 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 34 9 24 24 11 26 26 7 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 4 5 5 12 13 25 13 25 25 14 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 108.806 112.3878 111.8666 111.8721 122.1706 119.3015 118.3557 109.278 113.6103 108.4528 110.8392 108.5058 105.9703 111.0475 107.9379 112.5342 108.1208 110.1537 106.8355 111.7906 109.6928 108.3366 109.2806 108.8777 108.8072 108.7039 112.7765 108.7672 109.1279 109.6754 107.7575 109.9338 108.4832 112.5915 109.4534 108.5558 107.7653 120.6318 122.5826 116.7297 110.3971 111.8257 105.6964 111.3875 109.5921 107.7302 113.7179 109.202 107.9933 110.1434 109.4994 105.9747 113.5117 110.4177 106.4081 107.8056 110.4186 108.1753 111.5261 110.8357 111.0495 107.4577 107.9051 107.9019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 34 34 34 9 9 9 24 24 24 8 8 8 24 24 24 11 11 26 26 10 10 10 26 26 26 7 7 7 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 7 7 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 13 13 13 25 25 25 4 4 4 12 12 12 25 25 25 11 11 11 27 27 27 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 29 30 6 20 21 6 20 21 7 22 23 7 22 23 1 5 1 5 12 13 25 12 13 25 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 4 1 4 1 4 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 14 27 28 14 27 28 14 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 25.2071 -95.9762 146.857 62.1756 -58.9796 -178.4535 -170.9937 67.851 -51.6229 -60.4408 179.9053 60.7266 172.7315 53.0775 -66.1011 0.9035 -176.4453 -174.2467 8.4046 153.5917 -81.7954 35.1604 -31.2141 93.3987 -149.6454 54.4008 -63.9491 178.4116 -69.9454 171.7047 54.0654 172.5124 54.1625 -63.4768 -52.4258 -173.8103 67.5468 73.5287 -47.8559 -166.4988 -170.5042 68.1112 -50.5316 136.9034 -45.804 13.4049 -169.3026 -104.1234 73.1691 -58.7694 64.5996 -177.571 59.47 -177.161 -59.3316 175.8754 -60.7557 57.0738 55.056 174.1171 -68.5024 176.6786 -64.2604 53.1202 -64.5985 54.4625 171.8431 -65.789 57.6682 172.4731 169.3478 -67.195 47.6099 50.2335 173.6907 -71.5044 50.6146 173.2517 -68.7695 174.6741 -62.6889 55.29 -65.1076 57.5295 175.5083 58.8622 -60.8191 179.2549 -64.0807 176.238 56.312 179.7599 60.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,6,7,8,9,13,5,11,10,3,4,2,1/E:(3,4)(5,6)/CRV:10.3,14.1/rA:34O1ONNCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s4s5;s4;s11;s2s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849659 0.000000 3.889162 4.338149 0.000000 2.270655 2.847866 4.662960 0.000000 2.444909 4.040879 2.942586 2.483741 0.000000 3.501667 4.018377 2.472881 3.023329 1.540786 0.000000 2.798511 4.784173 2.497615 3.805169 1.540532 2.509265 0.000000 3.620281 3.461559 1.496227 3.683334 2.534046 1.538016 2.933505 0.000000 3.017001 4.371301 1.496820 4.385862 2.549225 2.926012 1.538738 2.478604 0.000000 1.225053 2.936421 3.640503 1.402883 1.528917 2.525814 2.519506 3.043026 3.085223 0.000000 2.750628 2.474615 5.641427 1.485044 3.858584 4.330169 5.008116 4.652912 5.338219 2.491924 0.000000 4.172232 3.808403 6.998415 2.486338 4.954082 5.349502 6.250895 5.885217 6.758098 3.767885 1.540057 0.000000 3.341536 1.430367 5.455221 2.493551 4.473779 4.531406 5.516531 4.382539 5.438425 3.217355 1.551693 2.533982 0.000000 4.553109 5.010941 7.727358 3.085312 5.276135 5.976556 6.498133 6.755100 7.266866 4.190716 2.541523 1.524972 3.891758 0.000000 3.136651 4.899521 3.927978 2.744783 1.117750 2.185300 2.174616 3.500308 3.502935 2.160189 4.193562 5.013713 5.079117 5.062543 0.000000 4.429791 5.106671 2.705847 4.008683 2.168304 1.110698 2.753439 2.170892 3.287704 3.477405 5.380003 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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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85929 0.96243 0.84962 1.31466 1.04787 1.06545 0.44499 0.34770 0.24196 1.13227 0.85956 0.94026 0.89592 1.06016 1.14264 1.26334 0.29964 0.38891 0.45379 1.15947 0.83088 0.84217 0.77863 1.03901 0.90846 1.06455 0.28020 0.09590 0.27379 1.15920 0.83104 0.82244 0.75194 0.95973 1.12978 1.01041 0.10774 0.40752 0.20770 1.17428 0.81405 0.71962 0.61621 0.86472 0.88048 0.89491 0.08157 0.04363 0.15785 1.17429 0.81418 0.72504 0.62126 0.92246 0.84871 0.89076 0.19963 0.07032 0.13853 1.17428 0.81421 0.72389 0.62765 0.87008 0.91162 0.88382 0.12324 0.16949 0.08926 1.17431 0.81422 0.72557 0.66604 0.83608 0.90887 0.88590 0.11473 0.17463 0.15743 1.17433 0.81427 0.72827 0.64578 0.94361 0.78194 0.90053 0.23108 0.06024 0.18285 1.17455 0.81395 0.79180 0.26556 0.88594 0.74737 0.85140 0.02435 0.13945 0.04862 1.17437 0.81414 0.73112 0.56134 0.81314 0.92299 0.84888 0.04726 0.10347 0.06424 1.17427 0.81423 0.72283 0.62690 0.88041 0.88865 0.89855 0.14078 0.10641 0.16201 1.17441 0.81416 0.74593 0.59534 0.77233 0.92270 0.89552 0.07662 0.14615 0.17363 1.17421 0.81436 0.72578 0.67328 0.92949 0.87576 0.91727 0.22300 0.14093 0.21512 0.51039 0.24604 0.50974 0.27110 0.51846 0.30461 0.51097 0.27991 0.51254 0.27928 0.50795 0.23553 0.51546 0.28195 0.51578 0.28086 0.51067 0.25116 0.51242 0.22757 0.50265 0.25840 0.50097 0.21696 0.51426 0.28924 0.51195 0.27886 0.51728 0.28931 0.51623 0.28531 0.51248 0.25977 0.51358 0.26572 0.51476 0.26567 0.47453 0.16058 3.0369 0.0695 1.9570 3.6135 -84.2096 -90.6634 -84.4196 -0.4169 2.0946 -0.0986 2.2212 -4.2325 2.0113 -0.4169 2.0946 -0.0986 75.2313 -75.9349 15.9187 10.7728 -7.7494 -11.6722 4.4040 -19.9986 10.2067 -13.0118 -3052.8370 -823.5109 -617.0718 -313.8396 14.8639 -249.7273 -81.7459 -21.7124 -97.0693 -636.5235 -561.3868 -255.2585 -8.4185 -2.8717 -68.6978 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 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,6,7,8,9,13,5,11,10,3,4,2,1/E:(3,4)(5,6)/CRV:10.3,14.1/rA:34O1ONNCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s4s5;s4;s11;s2s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833905 0.000000 4.212127 4.992808 0.000000 2.311208 2.925382 4.603648 0.000000 2.480934 4.371255 2.936082 2.491232 0.000000 3.691172 4.728471 2.458935 2.980959 1.558814 0.000000 2.825848 4.963996 2.481131 3.809822 1.551529 2.536557 0.000000 3.978013 4.341717 1.481308 3.630416 2.558114 1.544319 2.942605 0.000000 3.259164 4.637100 1.485626 4.351362 2.563332 2.935044 1.544225 2.465301 0.000000 1.280204 3.079773 3.755021 1.379518 1.544735 2.597103 2.549252 3.185303 3.180922 0.000000 2.824830 2.519863 5.805785 1.481554 3.889424 4.418570 5.050459 4.847568 5.454817 2.504898 0.000000 4.258201 3.870773 6.999350 2.485888 4.909295 5.248547 6.254036 5.871324 6.797753 3.752399 1.545500 0.000000 3.357228 1.460843 5.830821 2.512263 4.656871 4.945678 5.614477 4.891313 5.593090 3.279989 1.551527 2.558260 0.000000 4.692051 5.101869 7.617507 3.084427 5.094870 5.624175 6.457370 6.570592 7.309379 4.151554 2.586726 1.543764 3.945038 0.000000 3.052406 5.179311 3.890772 2.828770 1.110917 2.181809 2.176129 3.503732 3.504703 2.136505 4.192503 4.965407 5.243739 4.810937 0.000000 4.565304 5.817980 2.675950 3.975740 2.171515 1.106117 2.777591 2.161247 3.293005 3.521354 5.442263 6.175862 6.044380 6.384607 2.446809 0.000000 4.085728 4.745907 3.425113 2.691674 2.232431 1.108692 3.524429 2.189507 3.961781 2.850137 4.055826 4.605908 4.649274 4.995741 2.578594 1.778497 0.000000 2.530160 5.051319 3.431223 4.053688 2.186122 3.496952 1.103590 3.923254 2.174390 2.695595 5.099107 6.354765 5.730162 6.457118 2.559986 3.802653 4.377575 0.000000 3.881374 6.026584 2.755752 4.637762 2.170642 2.813607 1.106474 3.369004 2.171308 3.483458 5.970011 7.054958 6.617322 7.121763 2.424628 2.599241 3.831279 1.797087 0.000000 3.526040 3.304182 2.175381 3.143871 2.832216 2.184474 3.354371 1.119716 2.764888 2.868943 4.123128 5.234352 3.917712 6.137240 3.855778 3.087387 2.526941 4.139708 4.052141 0.000000 5.039755 5.068538 2.114350 4.403456 3.515577 2.181069 3.942741 1.105618 3.410480 4.179807 5.573173 6.433430 5.518522 7.181119 4.336063 2.486522 2.504501 4.971247 4.188530 1.797581 0.000000 4.067299 5.513382 2.114328 5.408970 3.513020 3.917245 2.177998 3.407112 1.105445 4.174721 6.468939 7.844645 6.572581 8.313667 4.324619 4.076664 4.985720 2.532241 2.463461 3.769416 4.217704 0.000000 2.668732 3.721830 2.173537 4.023220 2.864142 3.384892 2.173686 2.774710 1.115373 2.896306 4.885819 6.334490 4.829249 6.992696 3.883368 4.017974 4.247429 2.450481 3.082318 2.605491 3.770593 1.794011 0.000000 4.895453 5.270325 1.028455 5.358639 3.920219 3.372857 3.391810 2.094471 2.098381 4.568084 6.440956 7.670328 6.240776 8.417563 4.906990 3.585271 4.235619 4.237674 3.662147 2.552233 2.386394 2.394328 2.540149 0.000000 2.486730 2.797972 6.172494 2.076582 4.088618 4.952758 5.048680 5.428303 5.556928 2.606683 1.108434 2.183132 2.164098 2.764427 4.305959 5.932912 4.767203 4.855450 6.002453 4.744166 6.280200 6.476519 4.928365 6.832124 0.000000 3.220130 3.625757 4.632156 1.021485 2.625273 2.631502 4.112386 3.450639 4.673463 2.079856 2.162402 2.637409 3.083125 3.157267 2.844113 3.550471 2.000511 4.561710 4.771976 3.126760 4.025890 5.761647 4.526713 5.406087 2.956285 0.000000 4.818400 4.166673 6.893750 2.713284 5.035954 5.038139 6.471867 5.616724 6.930554 4.089411 2.179836 1.110789 2.854200 2.190459 5.135061 5.929622 4.225129 6.752172 7.203590 5.018114 6.002850 8.018559 6.549674 7.527995 3.094887 2.469519 0.000000 4.908702 4.087799 7.844083 3.422758 5.889916 6.251859 7.156766 6.736052 7.601217 4.613182 2.161386 1.107182 2.676471 2.179479 6.001215 7.217663 5.628916 7.186137 8.018038 5.987645 7.284901 8.626175 7.021791 8.443519 2.570145 3.673510 1.771057 0.000000 4.080255 2.122878 6.880053 3.445972 5.657975 6.040265 6.567859 5.990282 6.554390 4.204711 2.168286 2.797029 1.112797 4.161101 6.179394 7.134998 5.724633 6.565063 7.596307 4.995352 6.611470 7.484642 5.715036 7.252430 2.450756 4.044108 3.256361 2.459987 0.000000 4.134422 2.067483 5.844762 2.851075 4.949015 4.888364 6.008054 4.726777 5.887603 3.787361 2.198312 2.775718 1.107446 4.273023 5.567458 5.966819 4.434748 6.306190 6.940132 3.743676 5.147933 6.909354 5.216021 6.188798 3.091001 3.072551 2.624773 2.924665 1.798212 0.000000 4.453411 5.312347 7.036567 2.785186 4.378873 4.897327 5.781783 6.022745 6.768312 3.718050 2.857339 2.203800 4.336106 1.105197 3.938964 5.540648 4.284999 5.849810 6.327203 5.763654 6.629404 7.760045 6.608640 7.905657 3.083137 2.687563 2.577711 3.109568 4.787438 4.617338 0.000000 4.600298 5.264004 8.006124 3.513462 5.387807 6.174502 6.592166 7.106951 7.497806 4.333947 2.861932 2.195321 4.223240 1.105511 5.071441 6.939816 5.701554 6.404392 7.295218 6.648472 7.831818 8.433201 7.117662 8.814287 2.591615 3.848604 3.112153 2.530064 4.278202 4.786838 1.782331 0.000000 5.791067 6.016251 8.543972 4.066327 6.052215 6.441816 7.464411 7.417494 8.327726 5.200531 3.542346 2.197529 4.746619 1.104849 5.705748 7.142920 5.697403 7.506713 8.072071 7.004305 7.928896 9.347900 8.040219 9.339129 3.796007 3.966914 2.520865 2.531452 4.853030 4.922220 1.786888 1.787106 0.000000 1.960120 1.000269 4.770656 2.735506 3.881990 4.545659 4.327714 4.315826 4.141584 2.527092 2.500765 4.010110 2.019084 5.004774 4.650336 5.593931 4.719045 4.250615 5.422548 3.415792 5.201847 4.967909 3.203162 5.151131 2.439319 3.610095 4.483341 4.330872 2.627782 2.846642 5.122859 5.015405 6.013683 0.000000 1.1124114 0.3933283 0.3617177 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7268 LenP2D= 24153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -651.816494759229 -651.933077041493 -0.116582282264 -652.052798610221 -0.119721568728 -651.138840494790 0.913958115431 -652.051398542745 -0.912558047955 -652.157328608978 -0.105930066233 -652.158052680997 -0.000724072019 -652.158293290009 -0.000240609012 -652.158326022277 -0.000032732268 -652.158475997098 -0.000149974821 -652.158475816312 0.000000180785 -652.158476379842 -0.000000563529 -652.158476460048 -0.000000080207 -652.158476503499 -0.000000043450 -652.158476504498 -0.000000001000 -652.158476504556 -0.000000000058 -652.158476504533 0.000000000024 -652.158476505 17 6.492513816120e+02 -3.527693120825e+03 1.223205090987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19478947e+00 2.73365049e-02 7.69952747e-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 32 33 34 8 8 7 7 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 1 1 -0.011020529 0.032351728 -0.059539821 -0.022639492 -0.005916575 -0.013815733 0.006688621 0.004549028 0.001520143 -0.000730873 0.004287977 -0.013251719 -0.002639213 0.006768690 0.006299092 -0.003539765 -0.007606460 0.006028316 -0.004762972 0.005610596 -0.000675903 -0.003619744 -0.006751892 -0.001059661 -0.007374370 -0.001529971 -0.004760808 0.023122892 -0.023785973 0.058299634 0.004936087 -0.000834313 -0.000369524 0.002246929 0.000642117 -0.003409327 0.002750639 0.000736049 0.000222711 0.001942207 0.004763569 0.005007066 0.000969522 -0.002768863 -0.004263334 0.000598214 0.000590996 -0.002509714 0.003196868 -0.001708081 0.000086745 0.000177128 -0.001400309 -0.000797140 0.000583111 -0.001688482 -0.000284180 -0.000617963 0.000802577 0.001045191 0.000478435 0.002865547 0.000677723 0.002395988 0.000127790 0.001464450 -0.000647414 -0.000748684 0.002337080 -0.003873223 -0.003263224 -0.001767108 0.000231300 -0.010152375 0.008046662 -0.002118355 -0.003373836 0.006793143 -0.001797881 -0.002026121 0.000379182 -0.001662203 -0.000183000 -0.000644859 0.008736161 0.002738708 0.002269050 0.006083548 0.002914042 0.003794199 -0.004062838 -0.000076051 0.002901362 0.000158909 0.003231304 -0.004753779 0.005360210 0.000615593 0.003448991 0.000450067 0.000217899 0.001281871 0.059539821 0.010527909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.169340466047 -652.169379693637 -0.000039227589 -652.169379257261 0.000000436376 -652.169380000070 -0.000000742809 -652.169380045354 -0.000000045284 -652.169380071386 -0.000000026032 -652.169380072294 -0.000000000908 -652.169380072345 -0.000000000050 -652.169380072327 0.000000000018 -652.169380072 9 6.488920046227e+02 -3.496439922197e+03 1.207658922145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V -18.737158 -18.733882 -14.031454 -13.970852 -10.003369 -9.947170 -9.938634 -9.917326 -9.914735 -9.914623 -9.905206 -9.903486 -9.896478 -9.885614 -0.950352 -0.904002 -0.848466 -0.817818 -0.735615 -0.714170 -0.675095 -0.656581 -0.600230 -0.573186 -0.557333 -0.549664 -0.541283 -0.497820 -0.460608 -0.452417 -0.435014 -0.424763 -0.407550 -0.398193 -0.391548 -0.389248 -0.375698 -0.373318 -0.358920 -0.349233 -0.345312 -0.339408 -0.334672 -0.321244 -0.315932 -0.308415 -0.305657 -0.294449 -0.274441 -0.272551 -0.267698 -0.221379 -0.206277 -0.198960 -0.159580 -0.032818 0.041922 0.067631 0.077306 0.082691 0.090251 0.099228 0.106524 0.108725 0.116343 0.124421 0.132596 0.136771 0.147046 0.148316 0.152666 0.161022 0.163678 0.167542 0.174462 0.178951 0.180193 0.184764 0.189143 0.197277 0.203710 0.208178 0.217003 0.221889 0.225506 0.227187 0.231918 0.246361 0.254289 0.270031 0.277797 0.291847 0.297024 0.301943 0.312385 0.323953 0.330342 0.343752 0.348273 0.352495 0.360064 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2.752809 2.832844 2.974799 2.772714 2.536158 2.941231 2.623891 2.774557 2.681286 2.624122 2.635194 2.680105 2.744149 2.744539 2.863843 2.732202 2.808655 2.772939 3.040602 2.851771 2.880605 2.970374 3.663682 3.736389 4.822954 5.221720 57.411599 57.412758 57.403534 57.403093 57.412300 57.389230 57.394627 57.376808 57.384509 57.378163 80.073468 80.073256 105.849454 105.842758 6.488920046227D+02 PT2960.600S 2017-12-19T00:02:58.000+01:00 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 32 33 34 O O N N 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 H H -0.266349 -0.436495 -0.273070 -0.387509 -0.247324 -0.405180 -0.387532 -0.457791 -0.462898 0.257017 -0.080935 -0.415041 -0.316792 -0.689188 0.243572 0.219161 0.176931 0.209119 0.208180 0.256525 0.202587 0.203354 0.238170 0.260005 0.238945 0.282078 0.196500 0.209185 0.193411 0.198460 0.227749 0.220697 0.219565 0.364894 0.00000 -9.94717 -9.93863 -9.91733 -9.91474 -9.91462 -9.90521 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174 175 176 177 178 179 180 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|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|V|V|V -18.73716 -18.73388 -14.03145 -13.97085 -10.00337 -9.94717 -9.93863 -9.91733 -9.91474 -9.91462 -9.90521 -9.90349 -9.89648 -9.88561 -0.95035 -0.90400 -0.84847 -0.81782 -0.73562 -0.71417 -0.67509 -0.65658 -0.60023 -0.57319 -0.55733 -0.54966 -0.54128 -0.49782 -0.46061 -0.45242 -0.43501 -0.42476 -0.40755 -0.39819 -0.39155 -0.38925 -0.37570 -0.37332 -0.35892 -0.34923 -0.34531 -0.33941 -0.33467 -0.32124 -0.31593 -0.30841 -0.30566 -0.29445 -0.27444 -0.27255 -0.26770 -0.22138 -0.20628 -0.19896 -0.15958 -0.03282 0.04192 0.06763 0.07731 0.08269 0.09025 0.09923 0.10652 0.10873 0.11634 0.12442 0.13260 0.13677 0.14705 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-0.01292 -0.07740 0.00329 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13248 0.85923 0.96463 0.87714 1.29738 1.05334 1.03614 0.46344 0.36555 0.26721 1.13232 0.85952 0.94322 0.90318 1.05547 1.15239 1.23819 0.31133 0.38065 0.47366 1.15938 0.83102 0.83418 0.75935 1.01770 0.91530 1.10507 0.24000 0.09426 0.32548 1.15917 0.83107 0.82266 0.73404 0.96750 1.10934 1.03174 0.09764 0.37715 0.24122 1.17432 0.81404 0.72008 0.61932 0.85878 0.88050 0.88554 0.07860 0.07268 0.12632 1.17431 0.81418 0.72466 0.63096 0.91674 0.84769 0.88857 0.18495 0.06169 0.15986 1.17428 0.81422 0.72444 0.62880 0.86339 0.90713 0.89140 0.11827 0.15472 0.10403 1.17433 0.81428 0.72901 0.64380 0.82777 0.90803 0.89202 0.10999 0.15974 0.15679 1.17433 0.81428 0.72994 0.63996 0.94460 0.79365 0.88974 0.23195 0.06125 0.16636 1.17460 0.81401 0.79024 0.28270 0.87886 0.74258 0.83731 0.04189 0.13974 0.05176 1.17437 0.81413 0.73363 0.55522 0.79320 0.93940 0.85774 0.04963 0.14271 0.04765 1.17429 0.81424 0.72192 0.63551 0.88449 0.89176 0.88348 0.15390 0.12930 0.12810 1.17443 0.81419 0.74286 0.60305 0.79974 0.93068 0.84605 0.08823 0.15355 0.12038 1.17425 0.81438 0.72448 0.68283 0.92301 0.88409 0.89713 0.22114 0.16646 0.18760 0.51232 0.24186 0.51069 0.26367 0.51786 0.31527 0.51013 0.26741 0.51290 0.28158 0.51012 0.28131 0.51694 0.27657 0.51713 0.27528 0.51152 0.26177 0.50809 0.22724 0.51086 0.24251 0.49603 0.21085 0.51276 0.29143 0.51216 0.27325 0.51422 0.30332 0.51531 0.29919 0.51045 0.27510 0.50987 0.26884 0.51056 0.26872 0.46610 0.16594 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 32 33 34 O O N N 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 H H -0.316549 -0.449926 -0.281715 -0.371522 -0.230173 -0.403618 -0.380679 -0.415762 -0.446073 0.246315 -0.107677 -0.416989 -0.273161 -0.675369 0.245816 0.225640 0.166874 0.222459 0.205516 0.208574 0.206497 0.207588 0.226711 0.264665 0.246636 0.293123 0.195805 0.214594 0.182466 0.185500 0.214452 0.221296 0.220723 0.367964 0.00000 8.92858361e-01 -1.76084000e-01 1.43596939e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2694 -0.4476 3.6499 4.3211 -80.0899 -87.9197 -92.5321 2.7255 4.2577 0.4023 6.7574 -1.0725 -5.6849 2.7255 4.2577 0.4023 61.9168 -87.7561 52.1700 5.5901 -16.2709 -11.5236 0.6790 -18.2597 14.2707 -14.0302 -3003.7783 -743.3930 -866.3469 -256.0002 77.2588 -222.4895 -32.6557 31.4616 -69.9933 -601.7568 -615.1613 -270.9703 10.5092 7.8389 -70.0276 0 -652.1693801 5.246E-9 2.932E-5 5.023946,-0.7973653,-4.2265807,2.0263332,3.1655211,0.2990813 C01 [X(C10H20N2O2)] 0.8928584 -0.176084 1.4359694 @ 0.000011854 0.000008700 0.000046064 -0.000018832 -0.000016955 0.000082369 0.000093930 0.000050569 -0.000068804 -0.000022063 -0.000039205 -0.000012211 0.000009660 -0.000000847 0.000046601 0.000007229 -0.000034170 0.000031951 0.000004491 0.000025740 -0.000010483 -0.000100609 0.000018116 -0.000026052 -0.000014700 -0.000099257 0.000054873 -0.000007458 0.000052258 -0.000061749 -0.000016616 0.000019877 -0.000001677 -0.000004975 -0.000003790 -0.000014401 -0.000060270 -0.000020267 -0.000059937 0.000014626 -0.000029541 -0.000012309 0.000003189 -0.000003273 -0.000010554 -0.000002475 -0.000001179 -0.000006578 -0.000011560 -0.000000649 -0.000005501 -0.000000313 0.000004751 0.000016149 0.000007524 0.000002233 0.000024939 0.000000727 0.000001741 -0.000000712 -0.000002378 -0.000005903 -0.000010834 -0.000003586 0.000015897 0.000005524 -0.000011271 0.000030662 0.000001286 -0.000005077 0.000030682 0.000031000 0.000007753 -0.000006064 0.000012886 0.000041116 0.000015527 0.000006630 0.000003097 -0.000014905 -0.000010186 0.000005032 -0.000008911 -0.000008597 0.000027796 0.000036705 0.000002676 -0.000003207 0.000005617 -0.000026432 -0.000004228 -0.000010829 0.000011329 0.000009396 -0.000005859 0.000000782 0.000010668 -0.000017405 0.000009738 0.000031530 -0.000000065 -0.000037781 180.11919999999992 AuxInfo=1/0/N:14,12,6,7,8,9,13,5,11,10,3,4,2,1/E:(3,4)(5,6)/CRV:10.3,14.1/rA:34O1ONNCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s4s5;s4;s11;s2s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000233947 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,6,7,8,9,13,5,11,10,3,4,2,1/E:(3,4)(5,6)/CRV:10.3,14.1/rA:34O1ONNCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s4s5;s4;s11;s2s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27262.inp" -scrdir="/scratch/" chk=000233947-Freq.chk nprocshared=4 mem=3GB #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 000233947 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000257 0.000076 0.072589 0.029479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537154e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.7196331801 180 416 180 55 55 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 34 34 34 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 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,6,7,8,9,13,5,11,10,3,4,2,1/E:(3,4)(5,6)/CRV:10.3,14.1/rA:34O1ONNCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s4s5;s4;s11;s2s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833905 0.000000 4.212126 4.992808 0.000000 2.311208 2.925382 4.603648 0.000000 2.480933 4.371255 2.936082 2.491232 0.000000 3.691172 4.728472 2.458936 2.980959 1.558815 0.000000 2.825848 4.963997 2.481132 3.809822 1.551530 2.536558 0.000000 3.978013 4.341717 1.481307 3.630416 2.558114 1.544319 2.942605 0.000000 3.259164 4.637099 1.485625 4.351362 2.563332 2.935044 1.544225 2.465300 0.000000 1.280204 3.079773 3.755021 1.379519 1.544734 2.597103 2.549252 3.185302 3.180922 0.000000 2.824831 2.519862 5.805785 1.481555 3.889424 4.418570 5.050460 4.847568 5.454817 2.504899 0.000000 4.258201 3.870773 6.999349 2.485887 4.909295 5.248547 6.254036 5.871324 6.797752 3.752399 1.545500 0.000000 3.357228 1.460843 5.830821 2.512262 4.656871 4.945678 5.614478 4.891313 5.593090 3.279989 1.551526 2.558260 0.000000 4.692051 5.101869 7.617507 3.084427 5.094869 5.624175 6.457370 6.570592 7.309379 4.151554 2.586726 1.543764 3.945037 0.000000 3.052406 5.179312 3.890773 2.828771 1.110917 2.181810 2.176129 3.503732 3.504703 2.136506 4.192504 4.965407 5.243739 4.810937 0.000000 4.565304 5.817980 2.675951 3.975740 2.171515 1.106117 2.777591 2.161247 3.293005 3.521353 5.442263 6.175862 6.044380 6.384606 2.446809 0.000000 4.085727 4.745907 3.425113 2.691674 2.232431 1.108692 3.524429 2.189507 3.961780 2.850136 4.055827 4.605908 4.649274 4.995741 2.578595 1.778497 0.000000 2.530159 5.051319 3.431223 4.053688 2.186122 3.496952 1.103589 3.923254 2.174390 2.695595 5.099107 6.354765 5.730162 6.457117 2.559986 3.802653 4.377575 0.000000 3.881373 6.026584 2.755752 4.637762 2.170642 2.813607 1.106473 3.369003 2.171308 3.483457 5.970012 7.054958 6.617322 7.121762 2.424628 2.599241 3.831278 1.797086 0.000000 3.526040 3.304182 2.175382 3.143871 2.832216 2.184474 3.354371 1.119717 2.764888 2.868943 4.123128 5.234352 3.917713 6.137240 3.855778 3.087386 2.526941 4.139708 4.052141 0.000000 5.039755 5.068538 2.114350 4.403456 3.515577 2.181068 3.942741 1.105618 3.410480 4.179806 5.573172 6.433429 5.518522 7.181118 4.336063 2.486522 2.504500 4.971246 4.188530 1.797580 0.000000 4.067298 5.513382 2.114328 5.408971 3.513020 3.917246 2.177998 3.407112 1.105445 4.174720 6.468939 7.844645 6.572582 8.313666 4.324618 4.076664 4.985719 2.532241 2.463461 3.769417 4.217704 0.000000 2.668731 3.721830 2.173537 4.023220 2.864142 3.384892 2.173686 2.774710 1.115373 2.896305 4.885820 6.334489 4.829249 6.992696 3.883368 4.017973 4.247429 2.450480 3.082317 2.605492 3.770593 1.794011 0.000000 4.895452 5.270325 1.028455 5.358639 3.920219 3.372857 3.391810 2.094471 2.098380 4.568084 6.440957 7.670328 6.240776 8.417563 4.906990 3.585271 4.235619 4.237674 3.662147 2.552234 2.386394 2.394328 2.540149 0.000000 2.486730 2.797971 6.172494 2.076581 4.088618 4.952758 5.048680 5.428302 5.556927 2.606683 1.108434 2.183132 2.164097 2.764427 4.305959 5.932911 4.767202 4.855449 6.002452 4.744165 6.280200 6.476518 4.928364 6.832124 0.000000 3.220129 3.625757 4.632156 1.021484 2.625272 2.631501 4.112386 3.450639 4.673462 2.079855 2.162402 2.637409 3.083125 3.157267 2.844113 3.550471 2.000511 4.561708 4.771975 3.126760 4.025889 5.761647 4.526713 5.406086 2.956285 0.000000 4.818400 4.166674 6.893751 2.713283 5.035954 5.038139 6.471867 5.616724 6.930554 4.089412 2.179836 1.110789 2.854200 2.190458 5.135061 5.929622 4.225130 6.752172 7.203590 5.018114 6.002851 8.018560 6.549675 7.527995 3.094887 2.469520 0.000000 4.908703 4.087799 7.844083 3.422757 5.889916 6.251859 7.156767 6.736052 7.601216 4.613182 2.161386 1.107182 2.676471 2.179480 6.001215 7.217663 5.628916 7.186136 8.018038 5.987645 7.284901 8.626175 7.021791 8.443519 2.570145 3.673510 1.771057 0.000000 4.080256 2.122878 6.880053 3.445972 5.657975 6.040265 6.567860 5.990282 6.554390 4.204711 2.168286 2.797029 1.112797 4.161102 6.179395 7.134998 5.724633 6.565063 7.596306 4.995352 6.611470 7.484641 5.715036 7.252430 2.450756 4.044108 3.256362 2.459987 0.000000 4.134422 2.067482 5.844762 2.851074 4.949014 4.888364 6.008054 4.726777 5.887603 3.787361 2.198311 2.775718 1.107446 4.273023 5.567459 5.966819 4.434748 6.306189 6.940132 3.743676 5.147933 6.909354 5.216021 6.188798 3.091001 3.072551 2.624773 2.924665 1.798212 0.000000 4.453411 5.312347 7.036567 2.785186 4.378872 4.897326 5.781783 6.022745 6.768312 3.718050 2.857339 2.203800 4.336106 1.105196 3.938964 5.540647 4.284998 5.849810 6.327202 5.763654 6.629403 7.760045 6.608640 7.905657 3.083138 2.687563 2.577710 3.109568 4.787438 4.617338 0.000000 4.600299 5.264004 8.006124 3.513462 5.387807 6.174502 6.592166 7.106951 7.497806 4.333947 2.861933 2.195321 4.223240 1.105512 5.071441 6.939816 5.701554 6.404391 7.295218 6.648472 7.831818 8.433201 7.117662 8.814286 2.591616 3.848604 3.112152 2.530064 4.278203 4.786838 1.782331 0.000000 5.791067 6.016251 8.543972 4.066327 6.052215 6.441816 7.464411 7.417494 8.327726 5.200531 3.542346 2.197529 4.746619 1.104849 5.705749 7.142919 5.697403 7.506713 8.072071 7.004305 7.928896 9.347900 8.040219 9.339129 3.796008 3.966914 2.520864 2.531453 4.853030 4.922220 1.786888 1.787107 0.000000 1.960121 1.000268 4.770656 2.735505 3.881989 4.545659 4.327714 4.315826 4.141584 2.527092 2.500764 4.010109 2.019084 5.004773 4.650336 5.593930 4.719044 4.250615 5.422548 3.415792 5.201846 4.967909 3.203163 5.151131 2.439318 3.610094 4.483341 4.330871 2.627781 2.846641 5.122859 5.015405 6.013683 0.000000 C10H20N2O2 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 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,6,7,8,9,13,5,11,10,3,4,2,1/E:(3,4)(5,6)/CRV:10.3,14.1/rA:34O1ONNCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s4s5;s4;s11;s2s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1124114 0.3933283 0.3617177 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= 7750 NPrTT= 38580 LenC2= 7268 LenP2D= 24153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -651.829629421956 -651.938005968277 -0.108376546321 -652.022696357568 -0.084690389291 -651.359293245992 0.663403111577 -652.105530614461 -0.746237368469 -652.158206131597 -0.052675517136 -652.168852918345 -0.010646786749 -652.169168758429 -0.000315840083 -652.169201603970 -0.000032845541 -652.169203422977 -0.000001819007 -652.169380780864 -0.000177357887 -652.169381028070 -0.000000247206 -652.169381032322 -0.000000004252 -652.169381247761 -0.000000215438 -652.169381269155 -0.000000021394 -652.169381269465 -0.000000000310 -652.169381269488 -0.000000000024 -652.169381269495 -0.000000000007 -652.169381269 18 6.488920623044e+02 -3.496439980355e+03 1.207658903601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664860. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.25D+02 3.61D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 1.63D+01 7.28D-01. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 3.68D-02 2.65D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 1.23D-05 2.60D-04. 49 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 7.36D-10 3.41D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 4.40D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 460 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.235 1.023 114.958 -6.954 -1.663 114.162 206.307 0.333 186.528 -17.985 -17.079 207.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826.300S 2017-12-19T00:10:50.000+01:00 -18.73715 -18.73391 -14.03144 -13.97085 -10.00336 -9.94716 -9.93865 -9.91732 -9.91473 -9.91463 -9.90520 -9.90350 -9.89648 -9.88561 -0.95035 -0.90401 -0.84846 -0.81782 -0.73561 -0.71417 -0.67510 -0.65658 -0.60023 -0.57319 -0.55733 -0.54966 -0.54128 -0.49782 -0.46061 -0.45242 -0.43501 -0.42476 -0.40755 -0.39819 -0.39155 -0.38924 -0.37570 -0.37332 -0.35892 -0.34923 -0.34531 -0.33941 -0.33467 -0.32124 -0.31593 -0.30842 -0.30566 -0.29445 -0.27444 -0.27255 -0.26771 -0.22137 -0.20628 -0.19898 -0.15958 -0.03281 0.04192 0.06763 0.07731 0.08269 0.09024 0.09924 0.10653 0.10873 0.11634 0.12443 0.13260 0.13678 0.14706 0.14832 0.15267 0.16101 0.16368 0.16754 0.17446 0.17895 0.18018 0.18476 0.18913 0.19728 0.20371 0.20817 0.21699 0.22189 0.22551 0.22719 0.23192 0.24636 0.25429 0.27002 0.27781 0.29184 0.29703 0.30191 0.31233 0.32394 0.33035 0.34375 0.34826 0.35251 0.36005 0.36647 0.37219 0.39335 0.41216 0.41499 0.42929 0.43158 0.44624 0.45468 0.46366 0.48157 0.48365 0.48683 0.49802 0.51637 0.53735 0.55311 0.56829 0.58048 0.59566 0.67535 0.69185 0.70910 0.72100 0.75841 0.80471 0.81523 0.84396 0.85709 0.87111 0.88045 0.88300 0.92394 0.93041 0.94586 0.95218 0.97324 0.98162 0.99890 1.00610 1.03285 1.03784 1.05215 1.05899 1.07140 1.07411 1.09935 1.10929 1.12676 1.14662 1.15275 1.16955 1.18637 1.19418 1.21366 1.24216 1.27409 1.30494 1.35266 1.41817 1.43862 1.49390 1.51055 1.69822 1.75272 22.42218 22.47577 22.53643 22.58266 22.59418 22.61707 22.63009 22.64619 22.66789 22.68362 31.50978 31.52232 41.52510 41.58307 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 32 33 34 O O N N 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 H H -0.316619 -0.449786 -0.281697 -0.371380 -0.229789 -0.404163 -0.380837 -0.415691 -0.445964 0.246267 -0.107580 -0.417179 -0.273537 -0.675204 0.245813 0.225753 0.167003 0.222461 0.205516 0.208578 0.206504 0.207586 0.226704 0.264647 0.246633 0.293114 0.195832 0.214619 0.182488 0.185573 0.214405 0.221254 0.220702 0.367976 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 O N N C C C C C C C C C C -0.316619 -0.081810 -0.017050 -0.078267 0.016023 -0.011407 0.047140 -0.000610 -0.011674 0.246267 0.139053 -0.006728 0.094524 -0.018843 0.00000 -8.28960258e-01 -1.19273921e+00 8.83379207e-01 1.45235061e+02 1.02311116e+00 1.14958181e+02 -6.95433862e+00 -1.66271770e+00 1.14162197e+02 -17.0429 -1.4355 -0.0008 -0.0008 -0.0006 9.1104 24.7442 38.7536 80.3904 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 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|A|A|A|A|A|A|A|A|A 18.9940 38.7259 80.3850 97.0665 106.3828 125.3539 137.7467 181.0294 199.8670 225.4853 273.5001 302.0356 326.6826 349.0542 383.3330 400.4129 429.7557 454.1804 475.0376 521.6852 541.0867 558.7264 563.4374 601.9914 678.8700 769.0165 773.3275 808.8257 811.9663 864.4903 878.4768 893.1713 912.7997 936.0897 969.4144 997.9492 1011.9100 1032.5173 1049.6274 1065.2745 1086.8478 1088.6781 1093.8603 1122.8160 1126.4590 1153.5694 1177.0178 1188.9293 1204.8440 1217.4092 1223.4172 1258.9300 1275.6073 1283.5291 1287.3778 1312.7638 1324.9641 1330.7050 1335.1444 1342.3714 1353.7922 1372.6624 1392.1202 1396.7855 1409.7702 1439.4211 1446.8827 1456.6263 1466.9019 1472.8287 1474.6786 1475.6369 1483.7549 1485.2823 1489.1122 1567.4538 2863.7706 2908.3083 2937.9497 2960.2704 2964.4172 2982.5855 2984.6470 2997.3962 3006.9831 3022.0461 3031.9312 3033.3060 3038.1316 3047.4396 3078.9225 3079.5961 3081.7372 3384.6834 3445.8734 3544.9882 3.6809 5.3426 2.3912 3.8403 3.2990 2.4817 3.0179 2.1983 2.6802 1.7344 2.8807 3.2800 4.2792 2.0909 2.7936 2.5319 2.8674 2.9571 2.8644 2.0085 1.6065 1.4101 1.6012 2.2917 1.8317 3.5109 1.2307 2.0247 2.3676 2.4832 2.5070 2.4192 2.2748 2.1149 3.1930 1.6419 1.4650 2.3129 3.6882 1.7193 1.6971 2.1403 1.8500 2.5762 2.2189 2.2305 1.4598 1.3006 1.2026 1.5472 1.2088 1.2920 1.2295 1.5561 1.2280 1.5456 1.2540 1.3451 1.3634 1.5889 1.4073 1.2373 1.4269 1.2064 1.1942 1.1315 1.2903 1.5059 1.0996 1.0951 1.0676 1.0674 1.0948 1.0987 1.2980 5.8265 1.0709 1.0692 1.0654 1.0790 1.0654 1.0362 1.0655 1.0840 1.0647 1.0950 1.0891 1.0975 1.0910 1.0978 1.1002 1.1011 1.0996 1.0679 1.0750 1.0769 0.0008 0.0047 0.0091 0.0213 0.0220 0.0230 0.0337 0.0424 0.0631 0.0520 0.1270 0.1763 0.2691 0.1501 0.2419 0.2392 0.3120 0.3594 0.3808 0.3221 0.2771 0.2594 0.2995 0.4893 0.4974 1.2233 0.4336 0.7804 0.9197 1.0934 1.1399 1.1371 1.1167 1.0919 1.7679 0.9634 0.8838 1.4528 2.3941 1.1495 1.1811 1.4946 1.3042 1.9136 1.6589 1.7488 1.1915 1.0832 1.0286 1.3511 1.0660 1.2065 1.1787 1.5104 1.1991 1.5693 1.2971 1.4034 1.4319 1.6869 1.5197 1.3736 1.6293 1.3868 1.3984 1.3813 1.5916 1.8826 1.3940 1.3996 1.3679 1.3694 1.4200 1.4280 1.6959 8.4343 5.1746 5.3285 5.4183 5.5708 5.5164 5.4311 5.5923 5.7383 5.6721 5.8922 5.8989 5.9498 5.9331 6.0069 6.1450 6.1525 6.1530 7.2082 7.5209 7.9736 1.6324 5.0973 2.9001 3.3506 9.4247 8.2415 4.7937 1.2941 2.1571 2.8380 2.2179 1.5513 18.1409 0.2401 8.2220 3.3032 0.3157 30.1836 42.5223 9.6569 120.4380 79.3727 163.9863 18.9183 88.4512 1.8038 7.0885 1.1766 0.8887 5.2603 3.1430 3.4653 15.5289 5.1119 39.7712 1.5370 1.7342 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