Gaussian 09 GINC-KIMIK2025 CBGUSER 000264928 EM64L-G09RevD.01 5-Mar-2018 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 224.1319999999999 0 1 AuxInfo=1/0/N:12,13,16,9,15,11,8,10,14,17,7,4,5,6,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s8;s10;s9;s9;s2s4s11;s5s11;s15;s3s6s7;s8;s9;s4;s12;s12;s12;s13;s13;s13;s16;s16;s16;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11319.inp" -scrdir="/scratch/" chk=000264928.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264928 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 15 16 16 16 10 14 17 8 14 20 6 15 30 17 31 17 32 33 9 10 18 12 13 19 11 14 15 21 22 23 24 25 26 16 27 28 29 1.2153 1.2176 1.2143 1.4862 1.4146 1.01 1.404 1.3945 1.0527 1.4571 1.0355 1.4047 1.0164 1.0102 1.5494 1.547 1.1217 1.5293 1.5309 1.1237 1.4606 1.477 1.3774 1.0973 1.0959 1.0961 1.0953 1.097 1.0957 1.4837 1.1056 1.1191 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 6 6 15 5 5 17 17 17 32 4 4 4 9 9 10 8 8 8 12 12 13 1 1 8 10 10 14 9 9 9 21 21 22 9 9 9 24 24 25 2 2 4 5 5 11 15 15 15 27 27 28 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 14 20 20 15 30 30 17 31 31 32 33 33 9 10 18 10 18 18 12 13 19 13 19 19 8 11 11 14 15 15 21 22 23 22 23 23 24 25 26 25 26 26 4 11 11 11 16 16 27 28 29 28 29 29 6 7 7 112.3552 119.5904 122.4297 124.1831 111.9772 119.2585 117.1539 111.199 115.8159 115.9039 120.7523 113.8191 115.1673 102.7136 108.6149 111.518 109.4009 109.1387 112.107 110.4349 106.2281 111.1611 108.2577 108.4398 124.8192 126.9915 108.1878 108.3846 126.1851 125.4219 111.7209 112.3134 111.1231 107.1432 107.1127 107.1394 112.2004 110.8495 111.8565 106.8572 107.6192 107.1818 122.4806 129.8384 107.6414 117.7319 119.0522 123.1401 111.2255 111.2091 114.1839 105.0116 108.7557 105.9244 123.3286 123.0379 113.6334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 20 20 20 8 8 20 20 15 15 30 30 6 6 30 30 5 5 31 31 32 32 33 33 4 4 4 10 10 10 18 18 18 4 4 9 9 18 18 8 8 8 13 13 13 19 19 19 8 8 8 12 12 12 19 19 19 1 1 8 8 10 10 15 15 10 10 14 14 5 5 5 11 11 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 6 6 6 6 15 15 15 15 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 9 10 18 9 10 18 2 11 2 11 17 31 17 31 11 16 11 16 3 7 3 7 3 6 3 6 12 13 19 12 13 19 12 13 19 1 11 1 11 1 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 15 14 15 2 4 2 4 5 16 5 16 27 28 29 27 28 29 112.9222 -8.5079 -124.0162 -41.2812 -162.7113 81.7804 -173.5565 8.524 -20.1937 161.8868 62.7958 -73.5801 -92.8759 130.7482 -170.8487 12.2158 -16.8182 166.2463 2.647 -177.2574 137.0406 -42.8639 13.9766 -166.1186 158.2076 -21.8876 -54.3265 70.2253 -172.3874 62.2015 -173.2467 -55.8594 -176.9688 -52.4171 64.9703 -174.3245 5.243 61.788 -118.6446 -59.1948 120.3727 -57.1845 63.2441 -176.7527 178.6674 -60.904 59.0991 59.6639 -179.9075 -59.9043 -66.0066 174.6149 55.0538 59.0845 -60.2941 -179.8552 177.9787 58.6001 -60.961 178.9948 -2.0195 -0.5606 178.4251 177.5779 -4.7078 -1.4174 176.2968 8.957 -174.2425 -172.2242 4.5764 -74.3714 168.9639 49.1697 108.8682 -7.7965 -127.5907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8097 LenP2D= 26514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.16D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00236 0.00357 0.00365 0.00374 0.00569 0.00623 0.01013 0.01230 0.01251 0.01354 0.01539 0.01565 0.01659 0.01882 0.02522 0.02670 0.03376 0.04374 0.04522 0.04683 0.04971 0.05003 0.05215 0.05407 0.05472 0.05563 0.05604 0.06397 0.07158 0.07211 0.07673 0.13986 0.14699 0.15554 0.15917 0.15985 0.15993 0.15999 0.16001 0.16002 0.16007 0.16018 0.16020 0.16046 0.16121 0.16234 0.16874 0.17206 0.20360 0.21856 0.23065 0.24330 0.24870 0.24956 0.25021 0.25343 0.25805 0.26391 0.27553 0.27773 0.29417 0.29584 0.31259 0.31435 0.31714 0.32320 0.33041 0.33606 0.33984 0.34016 0.34044 0.34119 0.34153 0.34174 0.34226 0.34342 0.35822 0.36465 0.38185 0.40656 0.41978 0.44307 0.45076 0.45445 0.45879 0.46050 0.46829 0.48293 0.64770 0.79020 0.97056 0.98336 RFO step: Lambda=-1.21032191D-07. 1 2 3 0.00150120 0.00000174 0.00000000 0.00000181 0.00000114 0.00000114 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.43206 2.39884 2.38222 2.78370 2.64556 1.92601 2.63408 2.59870 1.98129 2.67481 1.93047 2.62898 1.92163 1.92318 2.95077 2.91172 2.09987 2.91866 2.92217 2.09610 2.73256 2.81311 2.66012 2.08731 2.08897 2.08845 2.09299 2.08829 2.09122 2.84010 2.09062 2.07969 2.08729 2.00640 2.16409 2.11214 2.14255 2.09585 2.02754 2.11132 2.03389 2.13223 2.03720 2.16787 2.07662 2.01131 1.77389 1.93161 1.96650 1.88213 1.89507 1.95966 1.92961 1.82992 1.94601 1.89540 1.89843 2.16025 2.22455 1.89821 1.89948 2.15942 2.22399 1.94821 1.93734 1.92456 1.88505 1.88121 1.88526 1.94202 1.92976 1.94949 1.86939 1.88816 1.88201 2.17465 2.26203 1.84642 2.03194 2.09210 2.15903 1.90394 1.91075 1.93982 1.89972 1.87532 1.93338 2.14347 2.15784 1.98168 2.11513 -0.01681 -2.02701 -1.06206 3.08918 1.07898 3.13055 0.00224 0.02340 -3.10491 1.32560 -1.92848 -1.60980 1.41930 -3.03603 0.08964 -0.09313 3.03254 -0.15112 3.01133 3.10940 -0.01134 -0.02500 3.09555 3.05705 -0.10558 -0.97961 1.20580 -3.03424 1.04521 -3.05257 -1.00943 3.13634 -0.96144 1.08170 -3.13519 0.02517 0.98542 -2.13739 -1.09821 2.06216 -1.04730 1.05676 -3.13785 3.05950 -1.11963 0.96895 0.96803 3.07209 -1.12252 -1.16205 3.04600 0.95010 1.03106 -1.04408 -3.13997 3.12074 1.04560 -1.05029 3.13570 -0.02990 -0.02555 3.09203 -3.11255 0.01485 0.05419 -3.10160 0.05769 -3.06730 -3.11252 0.04568 -1.26087 2.94520 0.80377 1.86358 -0.21354 -2.35497 -0.00004 0.00004 0.00009 -0.00004 0.00002 0.00003 0.00003 0.00003 -0.00009 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00016 0.00002 -0.00010 -0.00010 -0.00004 0.00006 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00004 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00003 0.00005 -0.00004 0.00000 0.00002 -0.00007 0.00001 0.00007 -0.00001 0.00004 0.00001 0.00006 0.00002 0.00004 -0.00004 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00009 0.00008 0.00005 -0.00007 -0.00011 0.00013 0.00001 0.00001 -0.00001 0.00055 0.00056 0.00054 -0.00071 -0.00070 -0.00072 -0.00065 -0.00019 0.00057 0.00103 -0.00011 0.00082 -0.00074 0.00020 -0.00007 -0.00036 0.00053 0.00024 0.00047 0.00027 -0.00052 -0.00072 0.00003 0.00023 0.00058 0.00078 -0.00008 -0.00011 -0.00009 -0.00010 -0.00013 -0.00012 -0.00009 -0.00012 -0.00011 0.00023 -0.00072 0.00027 -0.00068 0.00027 -0.00068 -0.00010 -0.00011 -0.00011 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00033 -0.00020 0.00066 0.00079 0.00019 -0.00030 0.00005 -0.00045 -0.00027 0.00003 -0.00011 0.00019 -0.00116 -0.00107 -0.00132 -0.00148 -0.00138 -0.00163 -0.00008 -0.00002 0.00002 -0.00007 0.00007 0.00004 0.00008 0.00008 -0.00017 0.00007 0.00003 0.00007 0.00003 0.00003 -0.00005 0.00013 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00004 -0.00004 0.00003 0.00037 -0.00020 -0.00007 0.00021 0.00012 -0.00014 0.00004 -0.00009 -0.00004 -0.00009 0.00005 0.00000 0.00010 0.00005 -0.00012 -0.00005 -0.00001 0.00001 -0.00002 0.00005 0.00003 0.00006 0.00001 -0.00008 0.00004 0.00005 -0.00008 -0.00004 -0.00009 0.00000 0.00006 0.00003 0.00005 -0.00004 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00015 0.00002 0.00002 -0.00008 -0.00005 0.00023 0.00012 -0.00011 -0.00001 0.00003 -0.00008 0.00003 -0.00163 -0.00174 -0.00163 -0.00059 -0.00040 0.00101 0.00120 -0.00033 0.00148 -0.00087 0.00093 -0.00042 -0.00004 0.00009 0.00047 0.00086 0.00069 -0.00106 -0.00123 0.00048 0.00065 -0.00140 -0.00122 0.00094 0.00086 0.00090 0.00101 0.00094 0.00097 0.00096 0.00089 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0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00024 0.00011 0.00007 -0.00016 -0.00015 0.00036 0.00013 -0.00010 -0.00002 0.00058 0.00048 0.00057 -0.00234 -0.00243 -0.00235 -0.00124 -0.00059 0.00158 0.00223 -0.00044 0.00230 -0.00161 0.00113 -0.00049 -0.00040 0.00062 0.00070 0.00133 0.00096 -0.00159 -0.00196 0.00050 0.00088 -0.00082 -0.00045 0.00085 0.00076 0.00080 0.00091 0.00081 0.00086 0.00087 0.00077 0.00081 0.00052 -0.00017 0.00059 -0.00010 0.00054 -0.00015 -0.00028 -0.00031 -0.00030 -0.00018 -0.00021 -0.00020 -0.00022 -0.00025 -0.00024 -0.00027 -0.00029 -0.00029 -0.00040 -0.00041 -0.00042 -0.00034 -0.00036 -0.00036 -0.00089 -0.00018 -0.00017 0.00054 0.00114 0.00045 0.00040 -0.00030 -0.00048 -0.00057 0.00037 0.00028 -0.00332 -0.00305 -0.00362 -0.00322 -0.00295 -0.00352 2.43199 2.39882 2.38222 2.78366 2.64561 1.92608 2.63400 2.59880 1.98102 2.67477 1.93047 2.62911 1.92162 1.92321 2.95073 2.91184 2.09988 2.91868 2.92218 2.09609 2.73248 2.81315 2.66010 2.08732 2.08898 2.08848 2.09301 2.08830 2.09125 2.84012 2.09068 2.07962 2.08731 2.00638 2.16399 2.11217 2.14299 2.09564 2.02751 2.11154 2.03408 2.13211 2.03728 2.16775 2.07659 2.01118 1.77394 1.93164 1.96661 1.88217 1.89496 1.95959 1.92958 1.82998 1.94599 1.89545 1.89845 2.16031 2.22458 1.89813 1.89956 2.15944 2.22392 1.94817 1.93721 1.92456 1.88511 1.88125 1.88534 1.94196 1.92975 1.94948 1.86944 1.88819 1.88203 2.17468 2.26202 1.84639 2.03191 2.09212 2.15904 1.90370 1.91086 1.93989 1.89957 1.87517 1.93373 2.14360 2.15774 1.98165 2.11571 -0.01633 -2.02644 -1.06440 3.08674 1.07663 3.12931 0.00165 0.02498 -3.10268 1.32517 -1.92618 -1.61141 1.42043 -3.03652 0.08923 -0.09251 3.03324 -0.14979 3.01229 3.10781 -0.01330 -0.02449 3.09643 3.05623 -0.10603 -0.97875 1.20656 -3.03344 1.04612 -3.05176 -1.00857 3.13721 -0.96067 1.08252 -3.13467 0.02501 0.98601 -2.13750 -1.09767 2.06201 -1.04758 1.05644 -3.13815 3.05932 -1.11984 0.96875 0.96781 3.07184 -1.12276 -1.16233 3.04571 0.94981 1.03066 -1.04449 -3.14039 3.12040 1.04525 -1.05065 3.13482 -0.03008 -0.02571 3.09258 -3.11141 0.01530 0.05459 -3.10189 0.05722 -3.06787 -3.11215 0.04595 -1.26419 2.94215 0.80015 1.86035 -0.21649 -2.35849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.004864 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.760133e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 15 16 16 16 10 14 17 8 14 20 6 15 30 17 31 17 32 33 9 10 18 12 13 19 11 14 15 21 22 23 24 25 26 16 27 28 29 1.287 1.2694 1.2606 1.4731 1.4 1.0192 1.3939 1.3752 1.0485 1.4154 1.0216 1.3912 1.0169 1.0177 1.5615 1.5408 1.1112 1.5445 1.5463 1.1092 1.446 1.4886 1.4077 1.1046 1.1054 1.1052 1.1076 1.1051 1.1066 1.5029 1.1063 1.1005 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 14 6 6 15 5 5 17 17 17 32 4 4 4 9 9 10 8 8 8 12 12 13 1 1 8 10 10 14 9 9 9 21 21 22 9 9 9 24 24 25 2 2 4 5 5 11 15 15 15 27 27 28 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 14 20 20 15 30 30 17 31 31 32 33 33 9 10 18 10 18 18 12 13 19 13 19 19 8 11 11 14 15 15 21 22 23 22 23 23 24 25 26 25 26 26 4 11 11 11 16 16 27 28 29 28 29 29 6 7 7 114.958 123.9933 121.0168 122.7592 120.0833 116.1692 120.9699 116.5334 122.168 116.7228 124.21 118.9814 115.2393 101.6361 110.6733 112.6723 107.838 108.5793 112.28 110.5584 104.8466 111.4982 108.5986 108.7718 123.773 127.4576 108.7594 108.8323 123.7258 127.4255 111.6244 111.0012 110.269 108.0051 107.7854 108.0175 111.2694 110.567 111.6978 107.1082 108.1836 107.831 124.5982 129.6047 105.7919 116.4215 119.8686 123.7032 109.0875 109.4782 111.1437 108.8462 107.4481 110.7743 122.8115 123.6353 113.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 20 20 20 8 8 20 20 15 15 30 30 6 6 30 30 5 5 31 31 32 32 33 33 4 4 4 10 10 10 18 18 18 4 4 9 9 18 18 8 8 8 13 13 13 19 19 19 8 8 8 12 12 12 19 19 19 1 1 8 8 10 10 15 15 10 10 14 14 5 5 5 11 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 6 6 6 6 15 15 15 15 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 9 10 18 9 10 18 2 11 2 11 17 31 17 31 11 16 11 16 3 7 3 7 3 6 3 6 12 13 19 12 13 19 12 13 19 1 11 1 11 1 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 15 14 15 2 4 2 4 5 16 5 16 27 28 29 27 28 121.1882 -0.9632 -116.1389 -60.8518 176.9967 61.8211 179.3673 0.1284 1.3408 -177.8981 75.9514 -110.4939 -92.2347 81.32 -173.9516 5.1358 -5.3359 173.7516 -8.6583 172.5362 178.1555 -0.6499 -1.4322 177.3619 175.1563 -6.0495 -56.1273 69.0874 -173.8492 59.8862 -174.8992 -57.8358 179.6989 -55.0864 61.977 -179.6334 1.4423 56.4607 -122.4636 -62.9228 118.1529 -60.0059 60.5477 -179.7855 175.2963 -64.1502 55.5167 55.4641 176.0177 -64.3155 -66.5807 174.5227 54.4368 59.0754 -59.8212 -179.9071 178.8052 59.9086 -60.1773 179.6627 -1.7132 -1.4638 177.1604 -178.3361 0.8507 3.1048 -177.7084 3.3056 -175.7432 -178.3342 2.617 -72.2425 168.7475 46.0527 106.7751 -12.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1319999999999 AuxInfo=1/0/N:12,13,16,9,15,11,8,10,14,17,7,4,5,6,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s8;s10;s9;s9;s2s4s11;s5s11;s15;s3s6s7;s8;s9;s4;s12;s12;s12;s13;s13;s13;s16;s16;s16;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723107 0.000000 4.664911 5.500612 0.000000 3.545486 2.309472 6.193919 0.000000 2.779107 4.432226 2.775487 4.675563 0.000000 4.028522 5.479243 2.354159 6.020099 1.403994 0.000000 6.113646 7.097741 2.303859 7.978979 3.675517 2.395322 0.000000 2.452937 3.561876 6.045982 1.486242 4.396329 5.785678 7.829506 0.000000 3.099166 4.549139 6.423234 2.562823 5.303657 6.609819 8.418896 1.549383 0.000000 1.215276 3.573581 4.733031 2.369389 2.895340 4.277123 6.368689 1.546965 2.559684 0.000000 2.397125 2.443027 4.089833 2.334385 2.372701 3.688934 5.687942 2.436573 3.539989 1.460578 0.000000 3.659022 4.369747 5.723959 3.032329 5.278069 6.439430 7.908488 2.554014 1.529348 3.070109 3.608206 0.000000 4.488921 5.283673 7.901814 3.152453 6.741767 8.079859 9.920699 2.529931 1.530902 3.906271 4.796132 2.524467 0.000000 3.562396 1.217578 5.157121 1.414643 3.771598 5.002254 6.846574 2.410288 3.508106 2.382389 1.477045 3.536574 4.405159 0.000000 3.008566 3.061261 3.093332 3.661931 1.394525 2.473046 4.414478 3.776466 4.780783 2.531042 1.377432 4.646370 6.118346 2.537198 0.000000 4.484924 2.965138 3.215527 4.417934 2.481072 2.918730 4.267828 4.919987 5.907792 3.893014 2.516620 5.561730 7.146255 3.046468 1.483736 0.000000 4.807200 5.881057 1.214306 6.612738 2.441659 1.457115 1.404734 6.438862 7.022492 4.996268 4.336185 6.538028 8.519750 5.529307 3.127453 3.226406 0.000000 2.800058 4.273796 6.907463 2.128691 4.943415 6.340592 8.526149 1.121666 2.193922 2.188382 3.186698 3.515467 2.712970 3.173833 4.467118 5.651314 7.167011 0.000000 2.788719 5.425528 6.466522 3.475334 5.316355 6.564798 8.366931 2.153235 1.123708 2.720534 3.978859 2.162968 2.166717 4.299265 5.085041 6.363390 7.006126 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85928 0.96709 0.84123 1.27299 1.11858 1.02961 0.39177 0.27556 0.33206 1.13239 0.85929 0.96528 0.84269 1.30546 1.06263 1.05712 0.44112 0.24333 0.34334 1.13244 0.85925 0.97224 0.83303 1.23189 1.06588 1.11758 0.36589 0.37069 0.27177 1.15921 0.83110 0.82446 0.73633 0.97271 0.99443 1.13088 0.16585 0.20290 0.37799 1.15920 0.83110 0.82516 0.76847 0.85694 1.06071 1.15416 0.09046 0.25713 0.37790 1.15932 0.83101 0.83778 0.73529 0.85690 1.14761 1.04138 0.13168 0.37755 0.24048 1.15915 0.83127 0.82807 0.73665 0.94666 1.18699 1.00231 0.17366 0.54439 0.20538 1.17437 0.81400 0.72918 0.61625 0.90501 0.78694 0.90224 0.07860 0.01663 0.15676 1.17433 0.81419 0.72603 0.54270 0.86305 0.88380 0.86864 0.00296 0.14002 0.02281 1.17451 0.81369 0.78502 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5.9023 -183.8319 -51.7835 7.4138 -28.5193 -32.5648 16.4513 -10.7723 -3.4062 5.2457 -1.8949 -3541.0263 -1172.0841 -569.4956 354.8780 -14.7978 100.5760 56.7165 22.6191 20.2063 -968.7731 -859.2847 -286.4738 43.0425 1.8683 41.6765 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 0 224.1319999999999 AuxInfo=1/0/N:12,13,16,9,15,11,8,10,14,17,7,4,5,6,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s8;s10;s9;s9;s2s4s11;s5s11;s15;s3s6s7;s8;s9;s4;s12;s12;s12;s13;s13;s13;s16;s16;s16;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845294 0.000000 4.751239 5.763515 0.000000 3.582287 2.364211 6.298549 0.000000 2.686536 4.504482 2.824208 4.632291 0.000000 3.924841 5.540098 2.350836 5.970307 1.393895 0.000000 5.967344 7.367153 2.338253 8.028528 3.647660 2.347755 0.000000 2.497034 3.631343 6.172643 1.473069 4.332646 5.719341 7.815508 0.000000 3.112260 4.715411 6.570014 2.563150 5.227920 6.542223 8.410889 1.561480 0.000000 1.286990 3.626122 4.862396 2.336584 2.823457 4.206506 6.334007 1.540814 2.582078 0.000000 2.451713 2.497345 4.273504 2.304402 2.365458 3.673778 5.776442 2.428599 3.587298 1.446008 0.000000 3.629390 4.656664 5.842058 3.065414 5.181065 6.356330 7.923894 2.579217 1.544486 3.088351 3.698395 0.000000 4.534059 5.410798 8.054618 3.156211 6.686341 8.028884 9.934502 2.554452 1.546345 3.936984 4.832240 2.554822 0.000000 3.639728 1.269409 5.362981 1.399970 3.791594 5.015230 7.011710 2.422850 3.593511 2.386770 1.488634 3.708101 4.460821 0.000000 3.014158 3.156959 3.246769 3.674259 1.375174 2.430740 4.492486 3.785038 4.832653 2.516503 1.407673 4.730999 6.171852 2.597033 0.000000 4.514543 3.094133 3.360251 4.484777 2.491668 2.883006 4.438981 4.974769 6.027137 3.908652 2.566742 5.741628 7.265422 3.147540 1.502915 0.000000 4.756354 6.106581 1.260618 6.665034 2.444785 1.415447 1.391198 6.468611 7.062333 5.016635 4.442893 6.574210 8.575307 5.681103 3.216382 3.352333 0.000000 2.835802 4.284672 7.018516 2.135526 4.880359 6.265058 8.467248 1.111206 2.176243 2.167933 3.148667 3.517428 2.727563 3.144342 4.446802 5.667481 7.170023 0.000000 2.780851 5.563548 6.632598 3.447535 5.227848 6.488266 8.319184 2.134516 1.109209 2.738555 4.014876 2.169921 2.173809 4.359176 5.121227 6.459627 7.033835 2.445765 0.000000 4.541809 2.651589 7.201796 1.019201 5.629086 6.950766 8.982534 2.210770 2.980513 3.328423 3.278073 3.494249 3.069932 2.114040 4.606352 5.257829 7.618294 2.625909 3.970938 0.000000 3.106185 4.647125 4.802530 3.404274 4.352952 5.428548 6.878601 2.851026 2.205189 2.762348 3.286657 1.104556 3.522872 3.675121 4.064884 5.107546 5.550439 3.850801 2.500004 4.061658 0.000000 4.286674 4.028836 5.987703 2.761426 5.447585 6.610646 8.158371 2.846191 2.197999 3.466977 3.687619 1.105437 2.850806 3.313680 4.737041 5.508622 6.788748 3.846541 3.098265 3.000883 1.787980 0.000000 4.444452 5.693998 6.496040 4.087013 6.098602 7.203808 8.608848 3.536327 2.188484 4.092540 4.782230 1.105161 2.770573 4.796295 5.752544 6.750837 7.304120 4.346882 2.537463 4.384179 1.785263 1.788610 0.000000 5.147132 4.961991 8.267616 2.917913 6.996562 8.338871 10.234428 2.869766 2.204639 4.316757 4.916435 2.815443 1.107563 4.221065 6.279152 7.190220 8.850287 3.161898 3.106272 2.518416 3.852322 2.663899 3.107533 0.000000 5.188721 6.354304 8.544413 4.177029 7.412796 8.707369 10.483409 3.519141 2.193858 4.758842 5.710541 2.809549 1.105077 5.419857 6.989399 8.098606 9.143831 3.724849 2.516908 4.086289 3.804960 3.222977 2.569916 1.779888 0.000000 4.720510 5.821918 8.694533 3.485219 7.021313 8.392443 10.423844 2.777626 2.209325 4.202814 5.195945 3.526381 1.106625 4.849766 6.559434 7.709615 9.086114 2.485367 2.536415 3.353503 4.384904 3.861579 3.797934 1.793399 1.787386 0.000000 4.966046 3.660655 2.671289 5.046153 2.873117 2.983373 4.008409 5.509060 6.338889 4.441601 3.189266 5.787595 7.619602 3.755044 2.137781 1.106308 2.949411 6.330609 6.769307 5.801936 5.055617 5.526323 6.703694 7.532521 8.352211 8.190989 0.000000 4.965559 2.242852 4.311382 4.080858 3.384115 3.955393 5.516140 4.875824 5.991688 4.108987 2.664726 5.744453 7.059867 2.681049 2.138447 1.100526 4.431294 5.554371 6.585422 4.696487 5.294691 5.330847 6.782024 6.830070 7.945762 7.494072 1.794899 0.000000 5.063111 3.931215 3.707698 5.350935 2.732502 2.729745 4.163894 5.775289 6.922421 4.615776 3.366338 6.744885 8.174639 4.029664 2.162488 1.104547 3.341503 6.340885 7.272484 6.125434 6.078745 6.570614 7.759846 8.140958 9.037798 8.533258 1.782339 1.814797 0.000000 1.809872 4.912080 3.344581 4.511909 1.048455 2.123044 4.224785 3.887009 4.647754 2.352768 2.486658 4.747115 6.132418 3.973457 2.064487 3.421951 3.064768 4.356261 4.466807 5.530812 3.932947 5.208502 5.600110 6.589281 6.799787 6.416750 3.787755 4.198497 3.747323 0.000000 4.417987 6.150797 3.268667 6.593502 2.063672 1.021563 2.548333 6.308647 7.235264 4.791325 4.316675 7.199609 8.696159 5.648951 3.105408 3.474578 2.141671 6.714590 7.120502 7.569053 6.307842 7.483676 8.064494 9.039585 9.412541 8.958284 3.735215 4.502867 3.023014 2.655657 0.000000 6.709159 7.939930 2.550759 8.663587 4.481788 3.269564 1.016882 8.486079 8.966205 7.049814 6.474335 8.329218 10.485019 7.641912 5.222276 5.055948 2.059557 9.209404 8.893906 9.593338 7.261984 8.532367 8.936544 10.759322 10.970990 11.049546 4.437488 6.088859 4.859844 5.035396 3.560405 0.000000 6.276743 7.871625 3.264140 8.510364 3.955152 2.571886 1.017702 8.248347 8.940956 6.727257 6.216250 8.597340 10.463536 7.498473 4.912158 4.893426 2.136160 8.794707 8.790562 9.480158 7.571409 8.874185 9.316213 10.804373 11.051934 10.866113 4.645691 5.972814 4.425226 4.497479 2.350978 1.752889 0.000000 0.8605727 0.2462797 0.2195190 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8077 LenP2D= 26423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.20D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -833.854028765416 -833.636367542160 0.217661223256 -834.165652736870 -0.529285194710 -834.244766323139 -0.079113586269 -834.300083851500 -0.055317528360 -834.309551117503 -0.009467266003 -834.310601509683 -0.001050392180 -834.310690808935 -0.000089299252 -834.310702261022 -0.000011452087 -834.310826420268 -0.000124159246 -834.310825527472 0.000000892796 -834.310826837660 -0.000001310189 -834.310826831578 0.000000006082 -834.310826858620 -0.000000027042 -834.310826861482 -0.000000002862 -834.310826861568 -0.000000000086 -834.310826861571 -0.000000000003 -834.310826861591 -0.000000000020 -834.310826862 18 8.310953403333e+02 -4.465513698102e+03 1.542368807466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51341012e+00 -4.21088663e-01 6.11083199e-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 8 8 8 7 7 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 -0.033971126 -0.071773598 0.037406257 -0.010702304 0.065275975 -0.036358168 0.036412073 -0.016906878 -0.047938236 -0.015955782 -0.024395807 0.005275917 0.007843627 -0.022485492 -0.003077429 -0.013682820 0.018074680 -0.006667960 0.006277032 -0.004595473 0.004923291 0.003567732 0.007518769 0.009414740 -0.000363827 -0.008544930 0.005996542 0.028855115 0.069117066 -0.030362761 0.020496938 -0.004280910 -0.001296501 -0.004786904 -0.001831660 -0.003747624 0.003583491 -0.004252530 0.000936273 0.022502900 -0.046086144 0.026726487 -0.015098237 -0.009621688 0.012377343 0.003549532 0.022425482 -0.016361253 -0.035311622 0.013623080 0.044412268 -0.004125525 -0.003708996 -0.005860292 0.001275296 0.008236653 -0.002084893 0.005711056 0.009217790 -0.003579386 -0.005205913 -0.000777737 0.000178189 0.002054738 0.006081028 -0.002044585 0.002991601 -0.004844088 -0.002135159 0.001572723 0.006973447 -0.004098487 0.001899112 -0.004016513 -0.003428976 0.002277449 0.000106774 0.006671313 -0.002423671 -0.002979839 0.002542513 -0.002868302 -0.010111680 0.005605723 -0.006779006 -0.000887849 0.005312716 0.004544599 0.018595124 -0.001709317 -0.003033143 -0.008577770 -0.001149750 0.001680771 0.002985001 -0.007024506 -0.002787602 0.002448712 0.011145709 0.071773598 0.019107813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.335903056174 -834.335916476312 -0.000013420138 -834.335916221977 0.000000254334 -834.335916551063 -0.000000329086 -834.335916568502 -0.000000017439 -834.335916573082 -0.000000004579 -834.335916573494 -0.000000000412 -834.335916573539 -0.000000000045 -834.335916573540 -0.000000000001 -834.335916574 9 8.304325185108e+02 -4.442743651485e+03 1.531477051028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 V V V V V V V V V V V V V -18.751967 -18.743646 -18.721464 -14.073448 -14.072114 -14.037144 -14.014231 -10.047709 -9.993737 -9.986409 -9.980239 -9.945123 -9.909288 -9.906504 -9.893934 -9.887878 -9.875706 -0.986426 -0.945622 -0.932137 -0.929215 -0.852102 -0.851406 -0.798736 -0.724166 -0.711689 -0.673483 -0.637253 -0.614532 -0.609857 -0.566666 -0.538425 -0.529366 -0.527157 -0.519830 -0.497209 -0.473832 -0.451031 -0.429335 -0.416387 -0.402514 -0.395015 -0.387323 -0.386728 -0.370313 -0.365314 -0.362560 -0.355100 -0.350069 -0.336585 -0.334791 -0.328599 -0.324494 -0.305839 -0.294399 -0.290458 -0.287952 -0.252018 -0.242233 -0.229703 -0.212917 -0.207501 -0.201427 -0.189935 -0.085120 -0.030064 -0.009992 0.013270 0.062393 0.070597 0.072993 0.078346 0.099119 0.104967 0.108340 0.109306 0.118534 0.128263 0.131932 0.139663 0.147337 0.152194 0.161461 0.163559 0.172302 0.174576 0.177093 0.184774 0.189214 0.196604 0.202376 0.216832 0.218922 0.230612 0.235827 0.243546 0.252085 0.260747 0.273285 0.282322 0.285877 0.294676 0.298624 0.311985 0.320800 0.326896 0.328873 0.338202 0.349041 0.353351 0.358044 0.366742 0.377620 0.393296 0.406020 0.415440 0.423484 0.428266 0.434316 0.445804 0.452817 0.467065 0.470281 0.477542 0.483070 0.494003 0.509739 0.515014 0.517753 0.528354 0.540850 0.560521 0.563698 0.576020 0.590378 0.640477 0.642949 0.671116 0.689590 0.707442 0.726828 0.763650 0.780946 0.783299 0.790753 0.800966 0.806741 0.836001 0.843513 0.851653 0.857362 0.876425 0.888242 0.900294 0.910240 0.933613 0.946145 0.986182 0.996362 1.018565 1.030742 1.037498 1.055762 1.066251 1.069523 1.082553 1.117142 1.130386 1.146284 1.152339 1.159920 1.193786 1.209492 1.219301 1.241280 1.285079 1.314339 1.336602 1.373416 1.378726 1.439724 1.508038 1.674841 1.693402 1.762861 22.327910 22.358827 22.511870 22.566268 22.601250 22.629563 22.641641 22.654521 22.666710 22.747930 31.394277 31.432356 31.486375 31.510310 41.540058 41.555848 41.595351 29.117564 29.117770 29.117758 22.047589 22.046118 22.046537 22.045366 15.961157 15.956818 15.956373 15.954573 15.957545 15.959531 15.951193 15.954324 15.956893 15.956829 2.196895 2.413015 2.377947 2.527696 2.112863 2.049608 1.951390 1.450513 1.814780 1.571299 1.594212 1.382439 1.679934 1.653747 1.494884 1.481306 1.575304 1.569322 1.599585 1.638074 1.412232 1.274039 1.400263 1.392780 1.170175 1.424863 1.152421 1.539818 2.347464 1.965391 1.430110 1.270164 1.172056 1.822786 1.371807 1.608159 1.390892 1.377602 1.521524 1.184681 1.836452 2.059592 2.367366 2.285021 2.036341 1.787714 2.375792 1.892440 2.106930 2.326536 1.559133 1.332009 1.738728 1.831723 2.011671 1.305839 1.249804 1.331857 1.471851 1.226320 1.253540 1.465739 1.507303 1.483546 1.614032 1.271420 1.208406 1.178172 0.973887 1.320217 1.675084 1.408813 1.271454 1.120944 1.996360 1.632596 1.282851 1.503292 1.412979 1.493378 1.812800 1.541721 1.902496 1.620874 1.830616 1.826226 1.785769 1.683684 2.071796 1.364661 1.904786 2.148157 1.966905 2.117237 1.621856 2.008955 2.295528 2.072249 1.844747 2.232724 2.346980 2.541599 2.371903 2.671625 2.181595 2.184881 2.818300 2.101581 2.279425 2.368682 2.408163 1.959337 2.573786 1.971731 2.335220 1.891726 2.546723 2.056564 2.147323 2.232875 2.100207 2.231522 2.316369 2.543087 2.622002 2.700966 2.678802 2.825860 2.596347 2.809876 2.666683 3.009141 2.773705 2.803402 2.794323 2.855539 2.905353 2.875220 2.968965 2.912776 3.080691 2.914684 2.812940 2.947854 2.594616 2.826067 2.813922 2.770560 2.784030 2.706377 2.665930 2.712479 2.970279 2.776823 2.736332 2.941435 3.040694 2.801778 2.882164 2.850282 3.073417 3.449430 3.041052 3.672715 3.756886 5.095637 5.161597 5.251784 57.405584 57.405252 57.419387 57.400731 57.409492 57.396005 57.397554 57.387851 57.374919 57.394458 80.087725 80.078260 80.058347 80.067782 105.846560 105.843110 105.841863 8.304325185109D+02 PT3487.100S Mon Mar 5 19:50:36 2018 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 O O O N N 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 -0.220572 -0.252658 -0.220661 -0.395857 -0.381218 -0.359006 -0.614542 -0.179971 -0.038534 0.069611 -0.106779 -0.714648 -0.729619 0.093334 0.371178 -0.841036 0.247280 0.245267 0.227488 0.301014 0.242990 0.216004 0.218987 0.203155 0.230012 0.223749 0.283952 0.328277 0.220811 0.377489 0.310786 0.333937 0.309780 0.00000 -14.03714 -14.01423 -10.04771 -9.99374 -9.98641 -9.98024 -9.94512 -9.90929 -9.90650 -9.89393 -9.88788 -9.87571 -0.98643 -0.94562 -0.93214 -0.92921 -0.85210 -0.85141 -0.79874 -0.72417 -0.71169 -0.67348 -0.63725 -0.61453 -0.60986 -0.56667 -0.53843 -0.52937 -0.52716 -0.51983 -0.49721 -0.47383 -0.45103 -0.42934 -0.41639 -0.40251 -0.39502 -0.38732 -0.38673 -0.37031 -0.36531 -0.36256 -0.35510 -0.35007 -0.33659 -0.33479 -0.32860 -0.32449 -0.30584 -0.29440 -0.29046 -0.28795 -0.25202 -0.24223 -0.22970 -0.21292 -0.20750 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193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85921 0.96754 0.87739 1.24380 1.09565 1.03632 0.40065 0.31036 0.37007 1.13250 0.85921 0.96938 0.86531 1.29976 1.02906 1.05288 0.45825 0.25275 0.37052 1.13252 0.85920 0.97419 0.84856 1.22834 1.08488 1.07017 0.40227 0.39885 0.27045 1.15915 0.83117 0.81953 0.72704 0.97425 0.98882 1.14945 0.18643 0.17146 0.40793 1.15914 0.83113 0.82393 0.75260 0.86365 1.06208 1.16379 0.09233 0.22436 0.38339 1.15908 0.83134 0.81888 0.69054 0.86238 1.25282 0.99511 0.11750 0.48885 0.17808 1.15907 0.83140 0.81983 0.71958 0.95078 1.20843 0.99630 0.18271 0.54971 0.21961 1.17436 0.81400 0.73104 0.60973 0.90294 0.79338 0.90163 0.06056 0.01665 0.14707 1.17436 0.81417 0.72689 0.55159 0.85580 0.87659 0.87144 0.00779 0.11837 0.02723 1.17456 0.81373 0.78049 0.37707 0.90994 0.84529 0.72852 0.03847 0.08668 0.16546 1.17414 0.81400 0.73352 0.47438 0.89254 0.89208 0.89228 -0.03808 0.01819 0.22441 1.17424 0.81434 0.72288 0.70468 0.91963 0.92355 0.86767 0.21982 0.21670 0.14590 1.17426 0.81430 0.72422 0.69943 0.86688 0.91783 0.91840 0.13715 0.24395 0.22875 1.17454 0.81393 0.78867 0.21762 0.86624 0.85562 0.76688 0.18673 0.08286 0.15338 1.17458 0.81377 0.78275 0.33969 0.92670 0.83832 0.73275 -0.02983 -0.05118 0.10429 1.17412 0.81428 0.72213 0.72775 0.94356 0.89553 0.92015 0.20992 0.18299 0.19398 1.17453 0.81452 0.79859 0.11642 0.85125 0.77610 0.85264 0.08089 0.14578 0.08281 0.51048 0.23964 0.51271 0.25933 0.49105 0.19468 0.51091 0.24841 0.50883 0.27109 0.51070 0.27838 0.51078 0.28395 0.51034 0.26212 0.51126 0.27425 0.49933 0.21940 0.49816 0.18924 0.50573 0.27261 0.45550 0.15927 0.49340 0.19410 0.48599 0.16568 0.49315 0.19923 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 O O O N N 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 -0.293487 -0.289615 -0.269419 -0.415236 -0.356407 -0.394579 -0.637417 -0.151364 -0.024241 0.079785 -0.077451 -0.709405 -0.725177 0.093530 0.368164 -0.784428 0.306470 0.249880 0.227956 0.314274 0.240678 0.220071 0.210914 0.205271 0.227540 0.214490 0.281276 0.312606 0.221651 0.385226 0.312499 0.348326 0.307617 0.00000 -1.59807743e+00 -4.81594162e-01 1.31259566e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0619 -1.2241 3.3363 5.3971 -53.5070 -115.4541 -104.3293 -5.5947 -9.9956 4.9090 37.5898 -24.3573 -13.2325 -5.5947 -9.9956 4.9090 -201.6384 -68.1294 27.3228 -23.1588 -23.9636 42.8725 -16.9374 -7.1531 9.4576 8.2520 -3426.3281 -1323.0845 -543.8160 298.0126 -67.9061 71.2748 56.0881 -22.8196 9.5509 -1018.4088 -838.3364 -303.1981 17.5768 7.5461 42.3554 0 -834.3359166 7.421E-9 3.206E-5 27.9471183,-18.1090929,-9.8380254,-4.1595336,-7.4314477,3.6497427 C01[X(C10H16N4O3)] -1.5980774 -0.4815942 1.3125957 @ 0.000008047 0.000036496 -0.000001086 0.000012838 0.000044127 0.000006719 0.000028633 -0.000019926 -0.000089670 -0.000000864 -0.000079525 -0.000028637 0.000046782 -0.000033200 0.000055011 0.000000236 -0.000066784 -0.000014181 -0.000025688 0.000049919 -0.000053598 0.000036884 0.000059507 -0.000016579 -0.000009023 0.000004863 0.000013507 -0.000076263 -0.000040774 0.000014236 0.000008831 -0.000048444 0.000010223 -0.000017475 0.000004368 -0.000040778 0.000021320 -0.000006919 -0.000009244 -0.000027162 -0.000034608 0.000006060 0.000069194 -0.000010869 -0.000014516 0.000018153 0.000087967 -0.000013681 -0.000018467 0.000039125 0.000115618 -0.000003515 -0.000013227 0.000005007 -0.000001459 -0.000004917 -0.000009471 0.000023934 0.000026751 0.000032908 0.000003374 0.000003575 0.000003777 0.000008587 0.000014581 0.000010806 0.000007623 0.000002410 -0.000002723 -0.000004272 0.000006126 -0.000000846 -0.000006618 -0.000002617 -0.000003214 -0.000002169 -0.000001112 0.000007434 0.000008672 0.000003668 0.000004165 -0.000007050 -0.000020148 0.000021518 -0.000035944 -0.000028733 0.000015540 -0.000047517 0.000069130 -0.000031038 -0.000011876 -0.000001820 -0.000007666 -0.000001270 -0.000013176 0.000003743 -0.000006474 -0.000025816 0.000010656 224.1319999999999 AuxInfo=1/0/N:12,13,16,9,15,11,8,10,14,17,7,4,5,6,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s8;s10;s9;s9;s2s4s11;s5s11;s15;s3s6s7;s8;s9;s4;s12;s12;s12;s13;s13;s13;s16;s16;s16;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000264928 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:12,13,16,9,15,11,8,10,14,17,7,4,5,6,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s8;s10;s9;s9;s2s4s11;s5s11;s15;s3s6s7;s8;s9;s4;s12;s12;s12;s13;s13;s13;s16;s16;s16;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12138.inp" -scrdir="/scratch/" chk=000264928-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 000264928 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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| 0.000117 0.000043 0.023080 0.006876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.228401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.4982071879 202 472 202 64 64 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 33 33 33 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 0 224.1319999999999 AuxInfo=1/0/N:12,13,16,9,15,11,8,10,14,17,7,4,5,6,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s8;s10;s9;s9;s2s4s11;s5s11;s15;s3s6s7;s8;s9;s4;s12;s12;s12;s13;s13;s13;s16;s16;s16;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845294 0.000000 4.751239 5.763515 0.000000 3.582287 2.364211 6.298549 0.000000 2.686536 4.504482 2.824208 4.632290 0.000000 3.924841 5.540099 2.350836 5.970307 1.393895 0.000000 5.967344 7.367153 2.338253 8.028527 3.647660 2.347755 0.000000 2.497034 3.631343 6.172643 1.473068 4.332646 5.719342 7.815508 0.000000 3.112260 4.715411 6.570014 2.563150 5.227920 6.542223 8.410889 1.561480 0.000000 1.286990 3.626121 4.862396 2.336583 2.823457 4.206506 6.334007 1.540814 2.582078 0.000000 2.451713 2.497345 4.273504 2.304401 2.365458 3.673779 5.776442 2.428598 3.587298 1.446007 0.000000 3.629390 4.656663 5.842057 3.065414 5.181064 6.356329 7.923894 2.579216 1.544486 3.088350 3.698394 0.000000 4.534059 5.410798 8.054618 3.156211 6.686341 8.028883 9.934502 2.554451 1.546345 3.936983 4.832239 2.554822 0.000000 3.639728 1.269409 5.362981 1.399969 3.791593 5.015230 7.011710 2.422849 3.593511 2.386770 1.488634 3.708100 4.460821 0.000000 3.014157 3.156959 3.246768 3.674258 1.375174 2.430740 4.492486 3.785038 4.832652 2.516502 1.407673 4.730998 6.171852 2.597033 0.000000 4.514544 3.094133 3.360251 4.484777 2.491667 2.883006 4.438981 4.974770 6.027137 3.908652 2.566743 5.741627 7.265422 3.147541 1.502915 0.000000 4.756353 6.106581 1.260618 6.665033 2.444785 1.415446 1.391198 6.468611 7.062333 5.016635 4.442893 6.574210 8.575307 5.681103 3.216382 3.352333 0.000000 2.835803 4.284673 7.018516 2.135527 4.880359 6.265058 8.467248 1.111206 2.176243 2.167933 3.148667 3.517428 2.727563 3.144343 4.446802 5.667482 7.170023 0.000000 2.780850 5.563548 6.632597 3.447535 5.227848 6.488266 8.319183 2.134516 1.109209 2.738555 4.014875 2.169921 2.173809 4.359176 5.121227 6.459627 7.033834 2.445765 0.000000 4.541810 2.651588 7.201796 1.019201 5.629086 6.950765 8.982533 2.210769 2.980513 3.328422 3.278073 3.494249 3.069932 2.114040 4.606351 5.257829 7.618294 2.625910 3.970938 0.000000 3.106185 4.647126 4.802530 3.404274 4.352953 5.428548 6.878602 2.851026 2.205188 2.762349 3.286658 1.104556 3.522871 3.675122 4.064884 5.107547 5.550439 3.850801 2.500004 4.061659 0.000000 4.286673 4.028836 5.987702 2.761426 5.447584 6.610645 8.158370 2.846190 2.197998 3.466976 3.687618 1.105436 2.850805 3.313679 4.737040 5.508621 6.788747 3.846541 3.098264 3.000883 1.787980 0.000000 4.444451 5.693998 6.496040 4.087013 6.098602 7.203807 8.608848 3.536327 2.188483 4.092540 4.782230 1.105161 2.770572 4.796295 5.752543 6.750837 7.304120 4.346882 2.537462 4.384179 1.785263 1.788610 0.000000 5.147132 4.961991 8.267616 2.917914 6.996561 8.338871 10.234428 2.869765 2.204639 4.316756 4.916435 2.815443 1.107562 4.221065 6.279151 7.190220 8.850287 3.161897 3.106272 2.518417 3.852321 2.663900 3.107533 0.000000 5.188721 6.354304 8.544413 4.177029 7.412795 8.707368 10.483409 3.519140 2.193858 4.758842 5.710540 2.809549 1.105077 5.419857 6.989399 8.098606 9.143830 3.724849 2.516908 4.086289 3.804959 3.222977 2.569916 1.779887 0.000000 4.720510 5.821918 8.694533 3.485219 7.021313 8.392443 10.423844 2.777626 2.209325 4.202814 5.195945 3.526381 1.106626 4.849766 6.559434 7.709615 9.086113 2.485367 2.536416 3.353503 4.384904 3.861579 3.797933 1.793399 1.787386 0.000000 4.966045 3.660655 2.671289 5.046152 2.873117 2.983373 4.008409 5.509060 6.338889 4.441601 3.189266 5.787594 7.619601 3.755044 2.137781 1.106308 2.949411 6.330610 6.769307 5.801936 5.055617 5.526322 6.703693 7.532521 8.352211 8.190989 0.000000 4.965559 2.242853 4.311382 4.080858 3.384115 3.955393 5.516140 4.875824 5.991688 4.108987 2.664726 5.744453 7.059866 2.681049 2.138447 1.100526 4.431294 5.554371 6.585422 4.696486 5.294691 5.330847 6.782024 6.830070 7.945761 7.494072 1.794899 0.000000 5.063111 3.931215 3.707698 5.350935 2.732502 2.729745 4.163894 5.775289 6.922421 4.615776 3.366339 6.744884 8.174639 4.029664 2.162489 1.104547 3.341504 6.340885 7.272484 6.125434 6.078746 6.570613 7.759846 8.140959 9.037798 8.533258 1.782340 1.814797 0.000000 1.809872 4.912080 3.344581 4.511909 1.048456 2.123044 4.224785 3.887009 4.647754 2.352768 2.486658 4.747114 6.132418 3.973457 2.064487 3.421952 3.064768 4.356261 4.466806 5.530812 3.932947 5.208501 5.600110 6.589280 6.799787 6.416750 3.787755 4.198497 3.747324 0.000000 4.417988 6.150797 3.268667 6.593502 2.063673 1.021563 2.548332 6.308648 7.235265 4.791326 4.316675 7.199609 8.696159 5.648952 3.105408 3.474578 2.141671 6.714591 7.120502 7.569053 6.307843 7.483675 8.064494 9.039585 9.412541 8.958284 3.735215 4.502867 3.023014 2.655657 0.000000 6.709158 7.939930 2.550759 8.663587 4.481788 3.269564 1.016882 8.486080 8.966205 7.049814 6.474335 8.329217 10.485019 7.641912 5.222276 5.055948 2.059557 9.209404 8.893906 9.593338 7.261984 8.532366 8.936544 10.759321 10.970989 11.049546 4.437488 6.088859 4.859844 5.035396 3.560405 0.000000 6.276742 7.871625 3.264139 8.510363 3.955152 2.571886 1.017702 8.248347 8.940956 6.727257 6.216250 8.597340 10.463535 7.498473 4.912158 4.893426 2.136160 8.794707 8.790561 9.480158 7.571410 8.874184 9.316213 10.804373 11.051933 10.866113 4.645691 5.972814 4.425226 4.497479 2.350978 1.752889 0.000000 C10H16N4O3 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 0 224.1319999999999 AuxInfo=1/0/N:12,13,16,9,15,11,8,10,14,17,7,4,5,6,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s8;s10;s9;s9;s2s4s11;s5s11;s15;s3s6s7;s8;s9;s4;s12;s12;s12;s13;s13;s13;s16;s16;s16;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8605727 0.2462797 0.2195190 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= 9045 NPrTT= 46158 LenC2= 8077 LenP2D= 26423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.20D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -833.871564278162 -833.142190229558 0.729374048604 -833.782491332768 -0.640301103210 -832.127925666178 1.654565666590 -834.286121734722 -2.158196068544 -834.276048926839 0.010072807883 -834.322984795179 -0.046935868340 -834.334948262698 -0.011963467518 -834.335717797957 -0.000769535260 -834.335793140213 -0.000075342256 -834.335815067434 -0.000021927221 -834.335816982223 -0.000001914788 -834.335918449324 -0.000101467102 -834.335918575489 -0.000000126165 -834.335918662378 -0.000000086889 -834.335918777456 -0.000000115078 -834.335918810706 -0.000000033250 -834.335918811393 -0.000000000687 -834.335918811408 -0.000000000015 -834.335918811448 -0.000000000040 -834.335918811 20 8.304324614833e+02 -4.442743440290e+03 1.531476852808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389139. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 3.79D+02 1.23D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 1.01D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 3.04D-01 5.70D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 2.30D-04 1.84D-03. 66 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 4.18D-08 2.35D-05. 6 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 3.15D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 7.37D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.634 4.134 133.082 -0.766 9.617 110.076 346.644 13.568 263.492 -5.715 44.935 204.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069.100S Mon Mar 5 19:59:21 2018 -18.75197 -18.74365 -18.72148 -14.07345 -14.07211 -14.03714 -14.01423 -10.04771 -9.99374 -9.98641 -9.98025 -9.94512 -9.90929 -9.90651 -9.89393 -9.88788 -9.87571 -0.98643 -0.94563 -0.93214 -0.92922 -0.85210 -0.85141 -0.79874 -0.72417 -0.71169 -0.67348 -0.63725 -0.61453 -0.60986 -0.56667 -0.53842 -0.52937 -0.52716 -0.51983 -0.49721 -0.47383 -0.45103 -0.42934 -0.41639 -0.40252 -0.39502 -0.38732 -0.38673 -0.37031 -0.36531 -0.36256 -0.35510 -0.35007 -0.33659 -0.33480 -0.32860 -0.32450 -0.30584 -0.29440 -0.29046 -0.28795 -0.25202 -0.24223 -0.22970 -0.21292 -0.20750 -0.20143 -0.18994 -0.08512 -0.03007 -0.00999 0.01327 0.06239 0.07060 0.07299 0.07834 0.09911 0.10497 0.10834 0.10930 0.11854 0.12826 0.13193 0.13966 0.14733 0.15218 0.16146 0.16356 0.17230 0.17457 0.17709 0.18477 0.18922 0.19659 0.20239 0.21683 0.21891 0.23062 0.23580 0.24354 0.25206 0.26074 0.27327 0.28232 0.28587 0.29467 0.29861 0.31197 0.32078 0.32689 0.32887 0.33819 0.34906 0.35334 0.35805 0.36673 0.37763 0.39330 0.40601 0.41543 0.42347 0.42826 0.43433 0.44580 0.45282 0.46705 0.47028 0.47754 0.48305 0.49399 0.50974 0.51500 0.51776 0.52836 0.54083 0.56051 0.56369 0.57601 0.59037 0.64048 0.64294 0.67111 0.68959 0.70746 0.72683 0.76363 0.78094 0.78329 0.79075 0.80098 0.80674 0.83600 0.84351 0.85165 0.85736 0.87642 0.88823 0.90029 0.91025 0.93361 0.94614 0.98618 0.99636 1.01856 1.03074 1.03750 1.05574 1.06624 1.06951 1.08254 1.11714 1.13038 1.14628 1.15234 1.15992 1.19378 1.20947 1.21930 1.24128 1.28506 1.31434 1.33659 1.37341 1.37871 1.43973 1.50805 1.67486 1.69340 1.76287 22.32791 22.35882 22.51187 22.56626 22.60125 22.62956 22.64164 22.65452 22.66671 22.74793 31.39428 31.43236 31.48637 31.51031 41.54006 41.55584 41.59534 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 O O O N N 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 -0.293457 -0.289611 -0.269429 -0.415241 -0.356394 -0.394590 -0.637373 -0.151262 -0.024474 0.079655 -0.077464 -0.709344 -0.725048 0.093553 0.368256 -0.784508 0.306413 0.249875 0.227995 0.314276 0.240670 0.220058 0.210919 0.205253 0.227526 0.214482 0.281284 0.312632 0.221672 0.385232 0.312509 0.348325 0.307610 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 15 16 17 O O O N N N N C C C C C C C C C C -0.293457 -0.289611 -0.269429 -0.100964 0.028838 -0.082081 0.018562 0.098613 0.203521 0.079655 -0.077464 -0.037697 -0.077787 0.093553 0.368256 0.031080 0.306413 0.00000 1.56063136e+00 -6.50017899e-01 -1.28460546e+00 2.17634494e+02 4.13435516e+00 1.33081837e+02 -7.65916874e-01 9.61694502e+00 1.10076221e+02 -4.1083 -0.0006 -0.0002 0.0004 4.1161 10.0956 27.0541 53.0080 59.8056 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 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 27.0194 52.9472 59.7565 65.8723 77.2076 104.5510 111.5146 147.2581 171.9629 186.4527 203.8596 226.1374 228.9976 230.8117 263.9278 274.4913 302.3795 310.6434 324.8838 371.9100 385.4116 428.2816 465.2603 492.4503 496.9433 508.5837 517.3152 556.8509 582.8719 619.7171 659.2438 668.3124 710.3635 728.3949 739.3136 792.2368 821.4936 877.1990 890.5849 918.7315 924.4281 958.1127 977.0878 1017.5109 1038.5791 1044.6255 1050.6072 1074.0323 1112.8288 1129.8452 1183.6320 1200.0728 1224.4204 1251.9140 1257.6390 1285.4398 1306.7379 1317.4980 1344.9075 1368.3687 1382.6659 1389.6442 1400.3428 1403.6645 1447.5077 1457.6112 1466.2854 1472.1122 1477.6039 1483.7126 1488.2722 1497.5679 1578.3915 1604.2157 1634.2115 1645.6425 1671.6152 2958.1636 2967.2852 2983.0989 2984.3823 2991.4800 3058.4981 3069.6024 3071.6049 3079.2512 3082.5730 3110.5733 3112.2589 3524.4830 3544.0274 3587.0878 3696.1692 5.1077 5.2676 4.0735 4.1065 3.2077 4.8282 3.2902 4.0464 1.2064 3.0060 1.0756 1.4152 3.1483 1.2735 3.1561 4.8445 3.9261 3.4573 6.2231 5.9428 2.4488 4.1211 1.2414 1.3303 1.4528 1.7732 3.6418 3.4044 7.3324 3.8927 4.3943 6.1513 7.9084 7.3302 5.0337 5.0157 3.3815 1.4654 2.1959 2.2240 1.2821 1.4925 2.3946 1.9198 2.4086 2.1965 1.6023 2.4230 2.2120 1.6972 1.9340 2.8598 2.6020 2.1177 2.9381 1.9395 2.1470 1.5244 1.5155 1.8316 1.2266 1.4229 1.2997 2.0878 1.1590 1.9126 1.0463 1.0531 1.1094 1.0467 1.0596 2.9723 5.6957 1.2454 2.9594 4.9916 4.9273 1.0824 1.0362 1.0359 1.0368 1.0842 1.0990 1.0958 1.0993 1.0991 1.0997 1.0888 1.1005 1.0762 1.0477 1.0789 1.1041 0.0022 0.0087 0.0086 0.0105 0.0113 0.0311 0.0241 0.0517 0.0210 0.0616 0.0263 0.0426 0.0973 0.0400 0.1295 0.2151 0.2115 0.1966 0.3870 0.4843 0.2143 0.4454 0.1583 0.1901 0.2114 0.2702 0.5742 0.6220 1.4677 0.8808 1.1252 1.6187 2.3513 2.2914 1.6210 1.8548 1.3445 0.6643 1.0262 1.1060 0.6455 0.8072 1.3470 1.1711 1.5307 1.4122 1.0420 1.6468 1.6140 1.2765 1.5964 2.4266 2.2984 1.9555 2.7380 1.8882 2.1600 1.5590 1.6150 2.0206 1.3816 1.6189 1.5016 2.4237 1.4308 2.3942 1.3254 1.3446 1.4271 1.3575 1.3827 3.9275 8.3604 1.8884 4.6565 7.9645 8.1120 5.5805 5.3757 5.4313 5.4407 5.7168 6.0571 6.0835 6.1109 6.1402 6.1566 6.2071 6.2806 7.8768 7.7533 8.1796 8.8872 3.9695 16.0016 3.2672 0.8237 0.7123 0.3017 3.9812 3.2184 0.7966 1.4212 0.2234 3.4248 5.7965 5.2434 3.5167 5.9334 8.2910 8.1249 3.4285 16.0349 5.4321 16.3452 340.0270 100.6460 44.9179 79.0453 9.9238 6.2917 1.8995 10.7729 7.5671 7.3827 16.7154 13.0702 4.3060 23.8188 5.9963 84.0870 41.9172 33.3804 0.5112 0.4013 15.9870 11.0358 0.1592 7.4754 6.6823 62.6894 3.8588 19.6155 32.5861 25.0331 14.7769 51.6793 37.0981 54.9696 359.2259 3.7691 5.7424 27.6143 12.3964 127.1525 20.4716 8.3740 115.8398 201.1991 1.7354 11.4709 44.4389 16.1951 8.1906 68.5775 206.1471 114.1978 295.0311 579.0720 253.2775 27.1045 40.8850 18.2227 12.1807 9.7509 39.6865 12.6501 17.4960 61.4192 31.4164 121.3536 3.2441 25.5902 47.1647 36.0944 44.4837 8 8 8 7 7 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 -0.02 -0.07 0.12 0.02 -0.03 0.04 0.23 0.11 0.02 0.00 0.00 0.00 -0.01 -0.07 0.10 0.00 -0.03 -0.01 0.12 0.09 -0.16 -0.01 0.00 0.00 -0.12 0.03 -0.06 -0.01 -0.05 0.08 0.00 -0.05 0.08 -0.24 0.00 -0.01 -0.12 0.08 -0.19 0.01 -0.03 0.04 0.00 -0.05 0.06 0.01 -0.03 0.00 0.12 0.06 -0.05 0.05 0.03 -0.04 -0.11 0.02 -0.05 0.01 0.02 -0.03 -0.25 -0.04 0.07 -0.24 0.01 -0.03 -0.32 0.02 -0.05 -0.13 0.09 -0.21 -0.19 0.10 -0.23 -0.03 0.10 -0.22 0.06 0.00 -0.01 0.01 -0.03 0.01 -0.02 -0.04 -0.05 -0.01 -0.08 0.13 -0.07 -0.03 -0.05 0.20 0.17 -0.20 0.03 0.02 -0.21 -0.02 0.03 -0.07 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