Gaussian 09 GINC-KIMIK2072 CBGUSER 000292047 EM64L-G09RevD.01 10-Apr-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 320.2391999999998 0 1 AuxInfo=1/0/N:20,14,15,17,18,19,22,23,12,21,10,16,11,13,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(7,8)(15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.2,19.1,21.1,22.1/rA:33SO1OO1O1NN2N1N1C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6;;s7s11;s2s6s11;s10;s10;s1;s14s16;s15s16;s11;s12;s19;s8s21;s9s21;s14;s15;s17;s18;s19;s20;s20;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4434.inp" -scrdir="/scratch/" chk=000292047.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 000292047 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R34 1 1 1 1 2 3 6 6 6 7 8 9 10 10 11 11 11 12 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 21 3 4 5 16 13 33 7 10 13 12 22 23 14 15 12 13 19 20 17 24 18 25 17 18 26 27 21 28 29 30 31 22 23 32 1.6904 1.4418 1.4374 1.7083 1.2 0.9666 1.3965 1.4313 1.45 1.3226 1.1531 1.153 1.4094 1.4107 1.4903 1.5158 1.3333 1.4765 1.3926 1.0949 1.3911 1.0927 1.4009 1.4025 1.098 1.0979 1.514 1.1027 1.1041 1.1002 1.1071 1.4665 1.4661 1.143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 7 7 10 6 6 6 14 12 12 13 7 7 11 2 2 6 10 10 17 10 10 18 1 1 17 14 14 16 15 15 16 11 11 21 12 12 12 29 29 30 19 19 19 22 22 23 1 1 1 1 1 1 3 6 6 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 16 5 16 16 33 10 13 13 12 14 15 15 13 19 19 11 20 20 6 11 11 17 24 24 18 25 25 17 18 18 16 26 26 16 27 27 21 28 28 29 30 31 30 31 31 22 23 32 23 32 32 103.6543 105.9233 100.2759 120.6204 112.1929 111.5027 116.3212 119.6827 111.5307 128.7823 109.5236 119.0184 120.3353 120.6459 104.2406 133.4908 122.268 111.2036 122.8909 125.9018 126.1507 130.3491 103.4989 119.1438 121.0893 119.7668 119.2184 120.5563 120.2253 120.1489 119.9876 119.8632 120.6004 119.3148 120.0834 120.528 119.4747 119.9961 124.3012 120.3086 115.3901 111.3216 112.206 111.6719 108.5363 106.049 106.7477 110.1299 111.0222 109.2975 110.236 108.1965 107.8813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 A56 A57 8 9 8 9 22 23 22 23 21 21 21 21 1 28 1 28 -1 -1 -2 -2 179.5916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3136 180.8902 179.089 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 4 5 16 3 3 4 4 5 5 10 13 7 7 13 13 7 7 10 10 6 6 6 6 15 15 6 6 14 14 13 13 19 19 12 12 19 19 12 12 13 13 7 7 7 11 11 11 10 10 24 24 10 10 25 25 1 1 18 18 1 1 17 17 11 11 11 28 28 28 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 3 3 3 16 16 16 16 16 16 7 7 10 10 10 10 13 13 13 13 12 12 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 33 33 33 17 18 17 18 17 18 12 12 14 15 14 15 2 11 2 11 11 20 17 24 17 24 18 25 18 25 7 20 7 20 2 6 2 6 21 28 21 28 29 30 31 29 30 31 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 27 22 23 32 22 23 32 41.6733 -86.2338 157.7192 -90.0757 89.7226 19.3794 -160.8224 158.1406 -22.0612 -179.5464 -0.2289 -179.9236 -0.1374 0.8908 -179.323 -179.9452 0.4534 -0.7059 179.6928 -0.1154 179.2349 179.9731 -0.1182 0.1876 -179.9037 -179.9462 0.1454 -0.1634 179.9281 0.3883 -178.9382 -179.329 1.3446 179.9395 -0.4828 -0.303 179.2746 0.4139 -179.6124 -179.262 0.7117 -109.2992 128.8347 9.0243 69.953 -51.9131 -171.7235 -0.1242 -179.6952 179.9658 0.3948 0.0755 179.6852 179.9842 -0.4061 179.8368 -0.5955 0.0383 179.606 -179.8123 0.5801 -0.0135 -179.6211 -79.3895 158.231 39.3438 100.6356 -21.7439 -140.631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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= 13203 NPrTT= 68408 LenC2= 10342 LenP2D= 32854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00194 0.00392 0.00873 0.01157 0.01236 0.01284 0.01484 0.01540 0.01603 0.01764 0.01889 0.01986 0.02060 0.02074 0.02111 0.02115 0.02139 0.02146 0.02811 0.03214 0.04359 0.05428 0.05957 0.07162 0.07292 0.07566 0.07663 0.08418 0.09805 0.10560 0.12922 0.15000 0.15699 0.15837 0.15987 0.15995 0.16001 0.16015 0.16025 0.16067 0.16143 0.16345 0.19479 0.20847 0.21981 0.22564 0.23115 0.24009 0.24068 0.24881 0.24894 0.24969 0.24995 0.25019 0.25079 0.25949 0.26821 0.27587 0.30010 0.30281 0.30814 0.31916 0.32266 0.32992 0.33141 0.33521 0.33635 0.33850 0.33912 0.33941 0.34486 0.34799 0.35146 0.36132 0.36178 0.38996 0.40831 0.41644 0.42576 0.43694 0.44639 0.44948 0.45977 0.47332 0.54341 0.58071 0.59703 0.67904 0.98710 1.01975 1.32403 1.32593 RFO step: Lambda=-2.95038598D-07. 1 2 3 0.00135069 0.00000603 0.00000000 0.00000547 0.00000007 0.00000007 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 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 3.51590 3.05746 3.05861 3.52263 2.37767 1.89293 2.70302 2.68931 2.67605 2.51922 2.25163 2.25156 2.68749 2.68497 2.78998 2.86398 2.57325 2.83823 2.66077 2.06262 2.65802 2.06200 2.65214 2.65362 2.06766 2.06767 2.89408 2.07748 2.09083 2.09098 2.08192 2.80877 2.80819 2.08933 1.89162 1.89288 1.67402 2.10611 1.92598 1.92300 1.87524 2.06985 1.95445 2.25888 1.88831 2.09742 2.07644 2.10931 1.83625 2.35006 2.09688 1.93560 2.08876 2.25883 2.23435 2.23866 1.81017 2.08436 2.09770 2.10112 2.08999 2.08539 2.10780 2.06508 2.06244 2.15559 2.06565 2.11040 2.10701 2.06144 2.11542 2.10621 2.20780 2.05154 2.02385 1.94940 1.94955 1.90714 1.89195 1.88186 1.88151 1.92125 1.92281 1.92818 1.93404 1.87775 1.87897 3.11830 3.13450 3.15732 3.10690 1.15588 -1.15937 3.14131 -1.56720 1.58737 0.38969 -2.73893 2.75850 -0.37012 -3.13743 0.00021 -3.13320 0.00304 0.01313 -3.13381 -3.14142 -0.00121 -0.00432 3.13590 0.00096 -3.13985 -3.13783 -0.00027 0.00922 -3.13641 3.13710 -0.00088 -0.00988 3.13532 -0.00167 3.13904 3.13797 -0.00451 -3.14131 0.00167 0.00189 -3.13832 -0.00268 -3.14114 3.13674 -0.00172 -2.07624 2.08468 0.00439 1.06631 -1.05596 -3.13625 -0.00526 -3.13063 3.14037 0.01501 0.00650 3.13129 -3.13874 -0.01395 -3.12570 -0.00031 0.00217 3.12757 3.12511 0.00023 -0.00278 -3.12767 -2.05532 2.08986 0.01602 1.08318 -1.05482 -3.12866 -0.00008 -0.00008 -0.00014 0.00008 0.00016 -0.00004 -0.00007 0.00000 -0.00003 0.00007 -0.00004 -0.00004 -0.00001 -0.00001 -0.00007 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00007 0.00001 -0.00013 -0.00005 0.00003 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00007 0.00006 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00023 -0.00002 -0.00032 -0.00082 0.00011 0.00002 -0.00019 -0.00011 0.00007 0.00011 0.00007 0.00006 0.00000 0.00005 -0.00024 0.00001 0.00003 0.00010 -0.00010 0.00000 -0.00011 0.00001 0.00006 0.00009 0.00003 0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00008 0.00012 -0.00023 -0.00021 0.00018 0.00006 0.00008 0.00018 -0.00002 -0.00016 0.00003 0.00002 0.00010 -0.00012 0.00005 0.00005 -0.00010 -0.00002 -0.00004 0.00006 -0.00007 0.00011 -0.00004 0.00002 0.00001 -0.00003 0.00006 -0.00004 -0.00002 0.00012 0.00017 -0.00028 0.00019 -0.00006 -0.00013 0.00013 -0.00006 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0.00000 -0.00002 -0.00002 -0.00006 -0.00002 0.00010 0.00006 -0.00001 -0.00025 -0.00005 0.00010 0.00011 0.00009 -0.00020 0.00004 0.00016 0.00001 0.00020 -0.00029 0.00009 0.00006 -0.00013 0.00007 -0.00007 0.00000 0.00007 0.00012 -0.00008 -0.00004 -0.00004 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00007 -0.00011 0.00018 -0.00011 -0.00002 0.00013 -0.00009 -0.00001 0.00010 -0.00015 0.00005 0.00010 0.00004 -0.00001 0.00002 -0.00009 -0.00003 0.00008 0.00026 0.00001 -0.00012 0.00002 -0.00005 -0.00014 0.00002 0.00002 0.00012 0.00036 -0.00360 -0.00357 -0.00358 -0.00030 -0.00035 -0.00032 -0.00038 -0.00021 -0.00026 0.00009 0.00025 0.00042 0.00015 0.00024 -0.00003 -0.00068 -0.00038 -0.00050 -0.00020 0.00001 -0.00014 -0.00013 -0.00016 0.00015 0.00011 0.00018 0.00013 -0.00009 -0.00014 -0.00023 -0.00006 0.00008 0.00025 0.00066 0.00036 0.00040 0.00010 -0.00002 -0.00033 0.00033 0.00002 0.00074 0.00084 0.00074 0.00055 0.00066 0.00055 -0.00011 0.00001 -0.00007 0.00004 0.00001 0.00000 0.00006 0.00005 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-0.00009 0.00003 -0.00018 -0.00074 0.00011 -0.00066 0.00020 -0.00021 -0.00029 -0.00011 -0.00017 0.00010 0.00005 0.00023 0.00016 0.00002 -0.00005 0.00027 0.00037 0.00046 0.00056 0.00064 -0.00022 0.00048 -0.00038 0.00050 0.00007 0.00071 0.00029 -0.00164 -0.00143 -0.00148 -0.00175 -0.00153 -0.00159 -0.00013 -0.00010 -0.00007 -0.00004 -0.00011 -0.00001 -0.00005 0.00006 0.00002 -0.00001 0.00003 0.00000 0.00011 0.00000 0.00009 -0.00002 -0.00046 -0.00056 -0.00033 -0.00004 -0.00014 0.00009 3.51597 3.05748 3.05820 3.52220 2.37785 1.89290 2.70278 2.68924 2.67607 2.51938 2.25165 2.25158 2.68749 2.68495 2.78971 2.86396 2.57325 2.83835 2.66072 2.06261 2.65791 2.06204 2.65212 2.65369 2.06769 2.06769 2.89416 2.07746 2.09080 2.09097 2.08186 2.80873 2.80819 2.08939 1.89176 1.89299 1.67353 2.10585 1.92626 1.92317 1.87540 2.06983 1.95447 2.25888 1.88836 2.09764 2.07625 2.10928 1.83636 2.34999 2.09684 1.93550 2.08872 2.25896 2.23441 2.23869 1.81009 2.08434 2.09776 2.10108 2.09002 2.08536 2.10780 2.06513 2.06249 2.15548 2.06573 2.11032 2.10701 2.06148 2.11536 2.10623 2.20758 2.05158 2.02402 1.94940 1.94942 1.90709 1.89185 1.88202 1.88164 1.92132 1.92267 1.92818 1.93415 1.87782 1.87886 3.11764 3.13480 3.15868 3.10777 1.14654 -1.16856 3.13210 -1.56814 1.58641 0.38875 -2.73989 2.75761 -0.37103 -3.13746 0.00026 -3.13307 0.00296 0.01317 -3.13399 3.14102 -0.00109 -0.00498 3.13610 0.00075 -3.14014 -3.13794 -0.00043 0.00932 -3.13636 3.13733 -0.00072 -0.00986 3.13527 -0.00140 3.13941 3.13843 -0.00395 -3.14067 0.00145 0.00237 -3.13870 -0.00218 -3.14106 3.13745 -0.00144 -2.07788 2.08325 0.00291 1.06456 -1.05749 -3.13783 -0.00539 -3.13073 3.14030 0.01496 0.00639 3.13129 -3.13879 -0.01389 -3.12569 -0.00032 0.00220 3.12757 3.12522 0.00023 -0.00270 -3.12768 -2.05578 2.08930 0.01569 1.08314 -1.05496 -3.12858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000031 0.008908 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.913000e-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 1 1 1 2 3 6 6 6 7 8 9 10 10 11 11 11 12 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 21 3 4 5 16 13 33 7 10 13 12 22 23 14 15 12 13 19 20 17 24 18 25 17 18 26 27 21 28 29 30 31 22 23 32 1.8605 1.6179 1.6185 1.8641 1.2582 1.0017 1.4304 1.4231 1.4161 1.3331 1.1915 1.1915 1.4222 1.4208 1.4764 1.5156 1.3617 1.5019 1.408 1.0915 1.4066 1.0912 1.4035 1.4042 1.0942 1.0942 1.5315 1.0994 1.1064 1.1065 1.1017 1.4863 1.486 1.1056 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 1 7 7 10 6 6 6 14 12 12 13 7 7 11 2 2 6 10 10 17 10 10 18 1 1 17 14 14 16 15 15 16 11 11 21 12 12 12 29 29 30 19 19 19 22 22 23 1 1 1 1 1 1 3 6 6 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 16 5 16 16 33 10 13 13 12 14 15 15 13 19 19 11 20 20 6 11 11 17 24 24 18 25 25 17 18 18 16 26 26 16 27 27 21 28 28 29 30 31 30 31 31 22 23 32 23 32 32 108.3821 108.4542 95.914 120.671 110.3507 110.1799 107.4431 118.5935 111.9818 129.4242 108.1924 120.1734 118.9714 120.8545 105.2092 134.6486 120.1421 110.9014 119.677 129.4216 128.019 128.2659 103.715 119.4249 120.1892 120.3854 119.7474 119.4843 120.768 118.3203 118.1692 123.506 118.3533 120.9171 120.723 118.1115 121.2047 120.6767 126.4974 117.5445 115.9578 111.6924 111.701 109.2712 108.4007 107.8226 107.8023 110.0795 110.1688 110.4765 110.8122 107.5871 107.6573 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A54 A55 A56 8 9 8 22 23 22 21 21 21 1 28 1 -1 -1 -2 178.6655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 179.5936 180.9014 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 4 5 16 3 3 4 4 5 5 10 13 7 7 13 13 7 7 10 10 6 6 6 6 15 15 6 6 14 14 13 13 19 19 12 12 19 19 12 12 13 13 7 7 7 11 11 11 10 10 24 24 10 10 25 25 1 1 18 18 1 1 17 17 11 11 11 28 28 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 3 3 3 16 16 16 16 16 16 7 7 10 10 10 10 13 13 13 13 12 12 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 33 33 33 17 18 17 18 17 18 12 12 14 15 14 15 2 11 2 11 11 20 17 24 17 24 18 25 18 25 7 20 7 20 2 6 2 6 21 28 21 28 29 30 31 29 30 31 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 27 22 23 32 22 23 66.2272 -66.4268 179.9835 -89.7939 90.9496 22.3274 -156.9291 158.0504 -21.2061 -179.7618 0.012 -179.5191 0.1744 0.7525 -179.554 180.0097 -0.0691 -0.2475 179.6737 0.0547 -179.9002 -179.7842 -0.0154 0.5282 -179.703 179.7428 -0.0507 -0.5659 179.6406 -0.0958 179.8535 179.7925 -0.2583 -179.9836 0.0955 0.1083 -179.8126 -0.1535 -179.974 179.7218 -0.0987 -118.9597 119.4432 0.2517 61.0949 -60.5023 -179.6937 -0.3017 -179.3718 179.93 0.8599 0.3726 179.4099 -179.8366 -0.7993 -179.0896 -0.0175 0.1243 179.1964 179.0556 0.013 -0.1595 -179.202 -117.7614 119.74 0.918 62.0616 -60.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2391999999998 AuxInfo=1/0/N:20,14,15,17,18,19,22,23,12,21,10,16,11,13,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(7,8)(15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.2,19.1,21.1,22.1/rA:33SO1OO1O1NN2N1N1C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6;;s7s11;s2s6s11;s10;s10;s1;s14s16;s15s16;s11;s12;s19;s8s21;s9s21;s14;s15;s17;s18;s19;s20;s20;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901626 0.000000 1.690385 7.370764 0.000000 1.441773 7.142348 2.467135 0.000000 1.437399 7.893423 2.501345 2.501194 0.000000 5.931681 2.365430 6.448113 6.611123 6.598617 0.000000 6.742119 3.503514 7.228675 7.601756 7.180862 1.396469 0.000000 11.640808 5.960589 11.712460 12.348566 12.313904 5.963630 5.426831 0.000000 12.716736 6.025291 13.232506 13.059051 13.488736 7.006128 6.899456 4.313054 0.000000 4.500486 3.057903 5.078797 5.220286 5.202355 1.431258 2.445022 7.296180 8.359184 0.000000 8.221801 2.468431 8.677810 8.794269 8.923251 2.329446 2.322940 4.031734 4.739448 3.741390 0.000000 7.991275 3.554917 8.450036 8.774753 8.483029 2.221216 1.322573 4.275315 5.698863 3.562056 1.490319 0.000000 6.924722 1.199993 7.405458 7.388805 7.752217 1.449977 2.353465 5.306576 5.838522 2.598212 1.515841 2.372819 0.000000 3.995968 2.909923 4.594952 4.372014 5.008050 2.447865 3.722610 8.072973 8.778276 1.409417 4.457318 4.666161 3.024947 0.000000 3.993721 4.450164 4.589803 5.026681 4.356687 2.465371 2.835274 8.033364 9.427169 1.410693 4.738187 4.143909 3.850537 2.450197 0.000000 1.708252 5.322275 2.608785 2.618672 2.604670 4.223438 5.069967 9.976347 11.048692 2.792241 6.517829 6.298379 5.247914 2.426538 2.425744 0.000000 2.698980 4.236993 3.406139 2.989832 3.859953 3.718806 4.860941 9.392202 10.154601 2.416107 5.835174 5.930293 4.417066 1.392611 2.806703 1.400898 0.000000 2.698128 5.401041 3.401574 3.878908 2.978853 3.729693 4.226203 9.357579 10.713971 2.416862 6.049457 5.531965 5.012418 2.808188 1.391135 1.402463 2.426107 0.000000 9.406026 3.012148 9.841823 9.879310 10.172525 3.608732 3.629364 3.447418 3.465126 4.981515 1.333340 2.595004 2.496728 5.519093 6.050887 7.716086 6.911692 7.338250 0.000000 9.177876 4.968588 9.607585 10.059402 9.527802 3.639602 2.459729 3.878136 5.712135 4.887327 2.642335 1.476530 3.814552 6.083458 5.213306 7.520811 7.295018 6.593269 3.281886 0.000000 10.740694 4.525531 11.163973 11.290254 11.418390 4.832472 4.486445 2.619536 2.619053 6.255165 2.519015 3.216749 3.922786 6.938811 7.172977 9.036282 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22756 0.97486 1.00624 1.17387 0.31674 1.80139 1.80092 1.79712 0.20764 0.20705 0.20898 0.77195 0.76373 0.71062 0.47689 0.23307 0.43342 1.13244 0.85920 0.97514 0.83810 1.30938 1.08554 1.01729 0.40375 0.20321 0.33352 1.13234 0.85949 0.93778 0.93255 1.14106 1.28822 1.03168 0.41673 0.53956 0.34926 1.13252 0.85904 0.95860 1.00892 1.21197 0.98578 1.21896 0.44187 0.27872 0.45063 1.13253 0.85902 0.96126 1.00833 1.19486 1.08835 1.13103 0.41986 0.35152 0.37593 1.15924 0.83090 0.82713 0.76075 0.97544 0.93420 1.14583 0.17656 0.12332 0.40715 1.15997 0.82998 0.90743 0.81418 0.99673 0.97669 0.87331 0.04255 0.14064 0.25853 1.16041 0.82956 0.95493 0.73900 0.83219 0.90768 0.98800 0.18713 0.17438 0.15917 1.16042 0.82957 0.95544 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AuxInfo=1/0/N:20,14,15,17,18,19,22,23,12,21,10,16,11,13,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(7,8)(15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.2,19.1,21.1,22.1/rA:33SO1OO1O1NN2N1N1C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6;;s7s11;s2s6s11;s10;s10;s1;s14s16;s15s16;s11;s12;s19;s8s21;s9s21;s14;s15;s17;s18;s19;s20;s20;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.096124 0.000000 1.860534 7.512009 0.000000 1.617940 7.353175 2.824514 0.000000 1.618546 8.180289 2.826261 2.812307 0.000000 6.060274 2.404848 6.533632 6.794438 6.782664 0.000000 6.850482 3.578407 7.297161 7.787212 7.305105 1.430375 0.000000 12.421964 5.942879 12.421662 13.012043 13.296938 6.634394 6.441984 0.000000 12.465606 5.950668 13.108565 12.843321 13.161316 6.667280 6.482428 4.444890 0.000000 4.637238 3.096719 5.182949 5.413697 5.409243 1.423123 2.453507 7.953542 7.992625 0.000000 8.339400 2.498378 8.740905 8.965644 9.082865 2.306499 2.315444 4.537899 4.557033 3.713681 0.000000 8.112693 3.607504 8.523953 8.964935 8.622298 2.239159 1.333113 5.278806 5.313255 3.566447 1.476393 0.000000 7.053696 1.258209 7.484527 7.562547 7.944341 1.416105 2.359600 5.645846 5.664769 2.567154 1.515551 2.377109 0.000000 4.127351 2.971872 4.697102 4.537794 5.245367 2.466237 3.760789 8.507021 8.533654 1.422160 4.473635 4.703851 3.040297 0.000000 4.123262 4.494557 4.703455 5.241439 4.526385 2.450066 2.795930 8.901014 8.952518 1.420823 4.687339 4.113406 3.811172 2.472626 0.000000 1.864094 5.366093 2.766068 2.861869 2.859400 4.196277 5.031696 10.605498 10.653252 2.773220 6.477965 6.269405 5.218486 2.414355 2.410732 0.000000 2.815449 4.316994 3.513098 3.150263 4.105277 3.746939 4.897168 9.868801 9.903326 2.443883 5.862062 5.972082 4.446682 1.408018 2.842606 1.403454 0.000000 2.813924 5.478524 3.524848 4.103039 3.138980 3.737307 4.202334 10.209803 10.266211 2.445476 6.026844 5.519039 5.006084 2.848120 1.406562 1.404235 2.473336 0.000000 9.534967 2.984585 9.908238 10.046624 10.356609 3.598048 3.655731 3.503662 3.504597 4.962345 1.361704 2.619090 2.494739 5.529796 6.021281 7.687462 6.937583 7.335279 0.000000 9.265851 5.058647 9.652646 10.232835 9.599301 3.669182 2.452680 5.293805 5.330447 4.890901 2.692911 1.501929 3.856772 6.126642 5.157078 7.469600 7.331846 6.543042 3.392508 0.000000 10.922415 4.514928 11.276100 11.506567 11.651485 4.886116 4.586872 2.677612 2.677237 6.298056 2.584654 3.315088 3.957705 6.995225 7.212717 9.061893 8.398469 8.580124 1.531481 3.417357 0.000000 11.715583 5.195253 11.865258 12.304444 12.533618 5.780940 5.546243 1.191512 3.506866 7.152919 3.564099 4.322540 4.794700 7.768289 8.097032 9.871432 9.158852 9.438803 2.473385 4.366828 1.486335 0.000000 11.741815 5.200620 12.266039 12.207159 12.455361 5.802439 5.572890 3.506147 1.191475 7.177582 3.578120 4.346438 4.807563 7.785003 8.129013 9.900434 9.180011 9.473209 2.474483 4.391989 1.486029 2.446840 0.000000 4.989898 2.228735 5.489287 5.141097 6.216608 2.701585 4.123551 8.017486 8.028888 2.185186 4.237561 4.807739 2.722769 1.091491 3.459447 3.411299 2.174529 3.939559 5.084837 6.297654 6.604057 7.311765 7.319215 0.000000 4.990775 4.989701 5.505801 6.214477 5.134287 2.663607 2.406615 8.726914 8.783567 2.176119 4.614001 3.720924 4.077340 3.454464 1.091164 3.410828 3.933585 2.177002 5.975672 4.503246 6.991599 7.903091 7.938376 4.351481 0.000000 2.931667 4.749513 3.575269 2.706488 4.420029 4.643892 5.885033 10.449565 10.471942 3.444386 6.609053 6.882987 5.127919 2.182385 3.936473 2.176214 1.094159 3.457267 7.570832 8.289549 9.073438 9.781790 9.795574 2.522326 5.027530 0.000000 2.927932 6.524299 3.594492 4.412020 2.687579 4.630858 4.850368 11.011258 11.070109 3.446791 6.865428 6.183344 5.966496 3.941965 2.184108 2.176433 3.456825 1.094165 8.204203 7.034825 9.368303 10.239783 10.275468 5.033441 2.531678 4.347963 0.000000 9.616616 2.639714 9.980809 9.966064 10.573454 3.989936 4.387959 3.678935 3.663853 5.219066 2.108873 3.543350 2.652467 5.506951 6.435096 7.815420 6.896519 7.658125 1.099353 4.467589 2.242298 2.828111 2.817462 4.864974 6.560388 7.387197 8.606388 0.000000 9.933322 5.456049 10.145274 10.923895 10.327724 4.298338 3.187667 4.598360 5.428059 5.546052 3.055768 2.169886 4.326160 6.730407 5.858282 8.135346 7.957108 7.233888 3.482249 1.106419 3.228701 3.833146 4.390617 6.836431 5.222594 8.890299 7.728981 4.552530 0.000000 9.937908 5.452619 10.471697 10.828291 10.237292 4.299061 3.190571 5.401677 4.641406 5.549666 3.052475 2.170053 4.323675 6.729818 5.866672 8.142542 7.959819 7.244399 3.477989 1.106497 3.227418 4.371921 3.862074 6.831306 5.233411 8.888669 7.739519 4.547671 1.794824 0.000000 8.996181 5.716893 9.386127 10.087722 9.160412 3.930836 2.528346 6.297705 6.337746 4.930618 3.551293 2.135828 4.466202 6.281172 4.884307 7.280698 7.352365 6.201345 4.425362 1.101703 4.518199 5.426124 5.452457 6.631903 4.052009 8.374797 6.536297 5.473765 1.784399 1.784231 0.000000 10.924252 5.038897 11.283649 11.641157 11.517674 4.875877 4.258316 3.186727 3.187118 6.295052 2.728866 2.925517 4.235860 7.186371 7.019105 9.062515 8.559561 8.419177 2.180026 2.581567 1.105625 2.103493 2.104140 6.956839 6.636752 9.334975 9.108657 3.139209 2.328461 2.319267 3.650943 0.000000 2.362687 8.469672 1.001695 3.036783 3.040167 7.531524 8.283015 13.393713 14.097677 6.172449 9.741543 9.518350 8.475851 5.649657 5.655213 3.664832 4.407517 4.417531 10.903851 10.630000 12.275979 12.853813 13.262470 6.408556 6.424829 4.331321 4.348110 10.959345 11.120657 11.450049 10.334649 12.284116 0.000000 0.7475960 0.0764616 0.0743480 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= 235 235 235 235 235 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 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= 13203 NPrTT= 68408 LenC2= 10256 LenP2D= 32397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.92D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 234 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1455.00880804883 -1455.10248559657 -0.093677547745 -1454.74379154842 0.358694048155 -1453.67881805613 1.064973492285 -1455.55700660311 -1.878188546977 -1454.88027024903 0.676736354080 -1455.59410930392 -0.713839054891 -1455.69365116858 -0.099541864654 -1455.69674829374 -0.003097125159 -1455.69886226905 -0.002113975312 -1455.69899036491 -0.000128095862 -1455.69902528540 -0.000034920494 -1455.69903311963 -0.000007834225 -1455.69903615346 -0.000003033831 -1455.69912753947 -0.000091386012 -1455.69913021663 -0.000002677157 -1455.69912864183 0.000001574801 -1455.69913123295 -0.000002591122 -1455.69913141165 -0.000000178694 -1455.69913142786 -0.000000016218 -1455.69913142881 -0.000000000951 -1455.69913142894 -0.000000000122 -1455.69913142890 0.000000000039 -1455.69913142892 -0.000000000025 -1455.69913143 24 1.452070733152e+03 -7.157794228721e+03 2.377654902401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221404 IEndB= 221404 NGot= 402653184 MDV= 402515243 LenX= 402515243 LenY= 402448238 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65896791e+00 9.02220723e-01 -4.61602992e-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 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.067882655 0.022607106 0.076009318 0.010546759 -0.078230547 0.023212531 -0.024023780 0.029834583 0.051586880 0.057242124 -0.185321272 -0.016980889 0.078753919 0.137089438 -0.114736345 0.001851209 -0.011212750 0.003947401 0.003555688 0.015727782 -0.004745482 -0.021097121 0.049946714 0.068977939 -0.060180302 -0.060309943 -0.016244969 -0.018967019 -0.000565463 0.000085293 0.033653065 0.019050026 -0.004449152 -0.005435351 -0.017081759 0.002985071 -0.004118658 0.073923415 -0.021848381 -0.003538074 -0.009063832 0.001679367 -0.007800355 0.006214867 -0.002579847 -0.062328537 0.004923938 -0.002114946 0.008977456 -0.012595246 0.005274645 0.010995932 0.011741212 -0.002511869 -0.014558229 -0.019770471 0.003011734 -0.001113670 0.020000934 -0.003406258 -0.002727309 0.010633230 -0.019410606 0.016320975 -0.041480300 -0.061031839 0.052165981 0.054762687 0.012657883 0.001340008 0.003291937 -0.001008126 -0.001391406 -0.001677374 0.000475285 0.000347412 0.002058877 -0.000679228 -0.000031699 -0.002047600 0.000427147 0.003453704 0.002878745 -0.000082897 -0.002932475 -0.001066731 0.000796911 -0.001726848 0.000430170 -0.002355855 0.001411115 -0.003864018 0.000962441 -0.002931208 -0.011667284 0.016576914 0.022169348 -0.009161071 0.005519928 0.185321272 0.037678948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1455.79156907423 -1455.79191467749 -0.000345603254 -1455.79191194898 0.000002728507 -1455.79191497661 -0.000003027633 -1455.79191734914 -0.000002372524 -1455.79191940829 -0.000002059155 -1455.79198333261 -0.000063924315 -1455.79198576961 -0.000002437001 -1455.79198403961 0.000001729998 -1455.79198587939 -0.000001839785 -1455.79198591064 -0.000000031251 -1455.79198591186 -0.000000001220 -1455.79198591211 -0.000000000249 -1455.79198591214 -0.000000000026 -1455.79198591220 -0.000000000062 -1455.79198591 15 1.449830019949e+03 -7.053609651550e+03 2.327333728043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221404 IEndB= 221404 NGot= 402653184 MDV= 402515243 LenX= 402515243 LenY= 402448238 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.325789 -18.806785 -18.800573 -18.789268 -18.789258 -14.118859 -14.091274 -14.069585 -14.069522 -10.058177 -10.051683 -10.006547 -10.005330 -10.003259 -10.003129 -9.999437 -9.993001 -9.978415 -9.954685 -9.953961 -9.951166 -9.946238 -9.944644 -7.916297 -5.935877 -5.934958 -5.933450 -1.026838 -1.008298 -0.983384 -0.922188 -0.905256 -0.897673 -0.884896 -0.858747 -0.829213 -0.814650 -0.768510 -0.744622 -0.724558 -0.709026 -0.682553 -0.643570 -0.605809 -0.591372 -0.576387 -0.566038 -0.555903 -0.532529 -0.519957 -0.500135 -0.480534 -0.470699 -0.470393 -0.456410 -0.441603 -0.433305 -0.431386 -0.426108 -0.419220 -0.414011 -0.410760 -0.397198 -0.385707 -0.381176 -0.369258 -0.361873 -0.359304 -0.356093 -0.354294 -0.351162 -0.345343 -0.337925 -0.337042 -0.331846 -0.307722 -0.290796 -0.290563 -0.279061 -0.269269 -0.268794 -0.262311 -0.259368 -0.250969 -0.236511 -0.169840 -0.126344 -0.101077 -0.083391 -0.077872 -0.071789 -0.063111 -0.054953 -0.041564 -0.028449 -0.006477 -0.000050 0.007876 0.007965 0.027558 0.045326 0.048083 0.070754 0.071809 0.077869 0.083176 0.089693 0.092945 0.110407 0.111817 0.115821 0.125272 0.134692 0.139604 0.151886 0.164873 0.179915 0.180439 0.184592 0.199251 0.210722 0.211518 0.221778 0.228210 0.232465 0.247551 0.249881 0.255703 0.261038 0.275899 0.283648 0.284768 0.287790 0.292167 0.296400 0.300507 0.306147 0.317655 0.326182 0.327525 0.330294 0.337855 0.347414 0.357890 0.358541 0.368537 0.375533 0.384037 0.390968 0.393332 0.397110 0.407466 0.412581 0.422295 0.423906 0.428839 0.432268 0.440596 0.443607 0.454071 0.464659 0.477784 0.487618 0.498319 0.505522 0.512529 0.520742 0.555785 0.562776 0.565445 0.579449 0.580622 0.587086 0.591229 0.594206 0.598400 0.608638 0.612269 0.623931 0.632332 0.649816 0.665861 0.669555 0.681435 0.700054 0.716967 0.718877 0.733274 0.750356 0.753466 0.765465 0.787494 0.793217 0.799000 0.809513 0.819779 0.825195 0.853658 0.865051 0.886667 0.908278 0.918141 0.927300 0.944552 0.949732 0.972692 0.993775 1.007221 1.020424 1.026944 1.053705 1.056311 1.063930 1.070759 1.092571 1.110037 1.216940 1.225653 1.250829 1.260368 1.266248 1.291444 1.330444 1.350231 1.357149 1.382349 1.410559 1.445672 1.459290 1.585807 1.676086 5.002842 5.042400 5.076732 7.306124 22.246112 22.303533 22.403105 22.498196 22.509333 22.526622 22.535881 22.541049 22.569886 22.589389 22.613101 22.668331 22.684667 22.740691 31.424734 31.431050 31.454925 31.472892 41.348975 41.405374 41.443647 41.507260 191.539568 121.098370 29.119359 29.116945 29.118382 29.118383 22.044364 22.046448 22.047842 22.047843 15.955327 15.956833 15.953172 15.954526 15.948870 15.949306 15.956410 15.952390 15.952764 15.954363 15.954334 15.955338 15.954080 15.954128 18.407963 17.470625 17.476595 17.477081 2.113071 2.582088 2.446829 2.776306 2.868702 2.088347 2.270557 1.779321 1.673854 1.747443 1.824127 1.763413 1.621320 1.694952 1.945417 2.199643 1.496010 1.927555 1.562641 1.621220 1.427911 1.283474 1.379528 1.797684 2.205872 1.811237 1.196502 1.557764 1.331258 1.726577 1.381761 1.058354 1.945616 1.711685 1.851077 1.754852 1.542160 1.215020 2.244439 1.733966 1.525099 1.583252 1.692311 1.394226 1.783089 1.675173 1.509275 1.345610 2.074084 2.096665 1.628954 2.238050 1.352957 2.146989 2.230141 2.332774 2.477358 1.727412 1.735115 3.224196 2.148035 1.848948 1.447242 1.755516 2.558044 1.847253 2.108684 2.345927 2.819496 1.660163 2.075813 2.978957 1.909186 1.502648 1.903132 1.918869 1.436519 1.600095 1.622379 1.486716 1.156201 1.245427 2.004493 1.765052 1.499648 1.469948 1.534141 1.840566 1.802297 1.397228 1.093457 1.081542 1.788485 1.215085 1.627077 1.716106 1.505394 1.866503 1.846729 1.399109 1.664486 1.512219 1.632057 1.419583 1.650655 1.676549 1.548922 1.873689 1.403345 1.575469 1.972416 1.568710 1.580727 1.498139 1.828741 2.083401 1.561778 2.091234 2.311410 1.699713 2.097277 1.601708 1.555410 2.329654 2.003790 2.062091 2.456949 2.498891 1.541720 1.557108 1.796233 1.731947 2.992354 1.600122 2.249747 1.676937 2.194161 2.608401 2.544683 2.431912 2.308380 2.237051 2.437023 2.614602 3.032074 2.221643 2.343453 2.244463 2.277451 2.001947 2.346071 2.080823 1.920972 2.116951 2.508811 2.243368 2.844782 2.617288 2.840556 3.182942 2.626514 2.526128 2.567876 2.947171 2.643600 2.819344 2.847373 3.122722 2.681047 2.524204 3.201419 3.004513 3.040582 2.800051 2.897143 3.048701 3.643827 2.880108 3.075970 2.828077 2.891281 2.936532 3.027157 2.627128 2.916331 2.990141 2.925855 2.835654 2.976199 2.712532 2.975921 3.220129 3.909831 3.592872 4.480635 3.034999 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97818 1.00469 1.16338 0.54269 1.79842 1.79639 1.79506 0.20895 0.20795 0.20994 0.71753 0.70445 0.66502 0.50848 0.28640 0.45155 1.13254 0.85912 0.97827 0.86357 1.31319 1.03525 1.01905 0.43190 0.23292 0.34273 1.13266 0.85919 0.96530 0.95938 1.06332 1.28234 0.99031 0.36413 0.55413 0.39695 1.13289 0.85885 0.98469 1.01182 1.21936 0.83201 1.20391 0.48815 0.28756 0.48137 1.13289 0.85885 0.98446 1.01168 1.18762 1.04668 1.02132 0.47243 0.40254 0.38441 1.15924 0.83090 0.82849 0.75500 0.98289 0.94818 1.12537 0.16469 0.14323 0.37976 1.16009 0.82987 0.91531 0.83092 1.00114 0.93196 0.87873 0.05505 0.15455 0.25963 1.16052 0.82951 0.96378 0.76122 0.86126 0.81401 1.00787 0.19145 0.20436 0.15946 1.16052 0.82951 0.96377 0.76134 0.87152 0.89261 0.91899 0.18895 0.18625 0.17999 1.17439 0.81408 0.76977 0.30048 0.80153 0.94242 0.83022 -0.08895 -0.14472 0.14391 1.17436 0.81382 0.75396 0.51416 0.92182 0.88337 0.80376 -0.02927 -0.06561 0.18151 1.17436 0.81387 0.76576 0.38590 0.87156 0.89214 0.80397 0.00247 0.00214 0.16884 1.17448 0.81397 0.78868 0.20869 0.87971 0.84832 0.77704 0.12874 0.07634 0.15085 1.17434 0.81407 0.75187 0.56354 0.92602 0.91149 0.79084 0.04150 0.13476 0.21745 1.17434 0.81406 0.75128 0.55938 0.91510 0.91657 0.79560 0.04133 0.17614 0.22221 1.17441 0.81390 0.75011 0.59790 0.76790 0.94094 0.87677 -0.06873 0.01509 0.21474 1.17438 0.81401 0.75495 0.56553 0.92124 0.92168 0.77066 -0.02178 0.12794 0.19368 1.17438 0.81403 0.75479 0.55747 0.93089 0.90874 0.77478 0.00504 0.09389 0.19093 1.17446 0.81388 0.75718 0.59265 0.87933 0.93178 0.74844 -0.04778 0.13459 0.17692 1.17416 0.81431 0.72461 0.71670 0.92494 0.89566 0.92515 0.22721 0.17978 0.18911 1.17420 0.81404 0.72646 0.67630 0.88359 0.95112 0.85204 0.02137 0.08623 0.04749 1.17460 0.81384 0.77989 0.32563 0.82338 0.79656 0.89968 0.19190 0.22661 0.11856 1.17460 0.81384 0.77988 0.32536 0.82871 0.83857 0.85263 0.18633 0.17450 0.17643 0.50446 0.18478 0.50881 0.19836 0.50606 0.20986 0.50625 0.20896 0.50314 0.20650 0.50558 0.25018 0.50560 0.25073 0.50385 0.22154 0.50066 0.18645 0.47376 0.14294 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 S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H 0.992514 -0.208545 -0.567716 -0.500605 -0.502871 -0.317750 -0.017247 0.046568 0.046543 0.456875 0.048115 0.118997 0.153176 -0.325877 -0.366019 -0.083044 -0.222295 -0.204945 -0.161464 -0.771639 -0.232835 -0.150636 -0.150852 0.310756 0.292840 0.284081 0.284785 0.290367 0.244247 0.243673 0.274610 0.312892 0.383302 0.00000 -1.44443105e+00 1.75098810e+00 -1.73226582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6714 4.4506 -0.4403 5.7862 -187.1075 -141.4488 -152.3920 -9.3758 19.0236 -6.3539 -26.7914 18.8673 7.9241 -9.3758 19.0236 -6.3539 -58.7634 33.3497 -31.9637 -64.5084 122.7715 72.7394 18.6305 5.8539 -6.2601 33.8734 -18576.1053 -1146.3133 -890.1180 -101.9326 1139.7902 -6.5244 56.1068 133.0408 74.8937 -3097.9004 -3230.4431 -336.2894 -134.4639 -22.0361 -43.9038 0 -1455.7919859 6.68E-9 5.248E-5 -19.9187412,14.0273789,5.8913623,-6.9707032,14.1435494,-4.7239697 C01[X(C14H10N4O4S1)] -1.4444311 1.7509881 -0.1732266 @ 0.000169011 0.000005687 -0.000029438 0.000018960 -0.000164447 0.000026843 -0.000000872 0.000037869 -0.000096910 0.000001299 0.000081147 -0.000047842 -0.000038816 -0.000090327 0.000098412 -0.000057649 0.000061634 -0.000043123 0.000106223 -0.000081613 -0.000012245 0.000034325 0.000025055 -0.000034991 -0.000007393 0.000027861 0.000043646 0.000024437 -0.000023845 0.000026494 0.000043914 0.000039631 -0.000060143 -0.000132567 -0.000059383 0.000049644 0.000008351 0.000176633 0.000006184 -0.000023295 0.000004629 -0.000019063 -0.000007954 -0.000005090 0.000014824 -0.000163205 -0.000022382 0.000066943 0.000072812 0.000022478 -0.000004862 0.000023715 0.000008178 -0.000018927 0.000027251 -0.000033783 0.000005869 0.000006950 0.000070651 -0.000000794 -0.000033454 0.000065194 0.000038614 -0.000042273 -0.000077887 0.000024498 0.000047139 -0.000008641 -0.000087435 0.000005141 -0.000003453 -0.000004535 -0.000005912 0.000010445 0.000001913 -0.000012045 -0.000012726 -0.000006523 -0.000003222 0.000012534 0.000007225 0.000007597 0.000009498 0.000001768 -0.000019395 -0.000012683 -0.000000023 0.000002061 -0.000000417 0.000010379 -0.000000322 -0.000008773 0.000030384 -0.000003944 -0.000009277 -0.000008535 -0.000046866 -0.000044396 0.000021748 320.2391999999998 AuxInfo=1/0/N:20,14,15,17,18,19,22,23,12,21,10,16,11,13,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(7,8)(15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.2,19.1,21.1,22.1/rA:33SO1OO1O1NN2N1N1C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6;;s7s11;s2s6s11;s10;s10;s1;s14s16;s15s16;s11;s12;s19;s8s21;s9s21;s14;s15;s17;s18;s19;s20;s20;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292047 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H10N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2391999999998 0 1 AuxInfo=1/0/N:20,14,15,17,18,19,22,23,12,21,10,16,11,13,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(7,8)(15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.2,19.1,21.1,22.1/rA:33SO1OO1O1NN2N1N1C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6;;s7s11;s2s6s11;s10;s10;s1;s14s16;s15s16;s11;s12;s19;s8s21;s9s21;s14;s15;s17;s18;s19;s20;s20;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5512.inp" -scrdir="/scratch/" chk=000292047-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 000292047 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000190 0.000058 0.085545 0.014282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.697030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.6539617409 258 604 258 85 85 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 0 320.2391999999998 AuxInfo=1/0/N:20,14,15,17,18,19,22,23,12,21,10,16,11,13,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(7,8)(15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.2,19.1,21.1,22.1/rA:33SO1OO1O1NN2N1N1C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6;;s7s11;s2s6s11;s10;s10;s1;s14s16;s15s16;s11;s12;s19;s8s21;s9s21;s14;s15;s17;s18;s19;s20;s20;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.096124 0.000000 1.860534 7.512009 0.000000 1.617939 7.353176 2.824514 0.000000 1.618546 8.180289 2.826261 2.812306 0.000000 6.060275 2.404847 6.533632 6.794438 6.782664 0.000000 6.850482 3.578406 7.297160 7.787212 7.305106 1.430375 0.000000 12.421964 5.942878 12.421661 13.012043 13.296938 6.634393 6.441983 0.000000 12.465606 5.950668 13.108565 12.843321 13.161316 6.667280 6.482427 4.444890 0.000000 4.637238 3.096719 5.182949 5.413697 5.409243 1.423123 2.453507 7.953542 7.992625 0.000000 8.339401 2.498378 8.740905 8.965644 9.082865 2.306499 2.315443 4.537899 4.557032 3.713681 0.000000 8.112694 3.607504 8.523952 8.964936 8.622298 2.239159 1.333112 5.278806 5.313255 3.566448 1.476394 0.000000 7.053696 1.258209 7.484527 7.562547 7.944341 1.416105 2.359600 5.645846 5.664769 2.567154 1.515551 2.377110 0.000000 4.127351 2.971872 4.697102 4.537794 5.245367 2.466237 3.760789 8.507021 8.533654 1.422160 4.473635 4.703851 3.040297 0.000000 4.123263 4.494557 4.703455 5.241439 4.526386 2.450066 2.795930 8.901013 8.952518 1.420822 4.687339 4.113405 3.811172 2.472626 0.000000 1.864095 5.366093 2.766068 2.861869 2.859400 4.196277 5.031696 10.605497 10.653251 2.773219 6.477965 6.269405 5.218486 2.414355 2.410732 0.000000 2.815449 4.316994 3.513097 3.150262 4.105277 3.746940 4.897169 9.868801 9.903326 2.443884 5.862062 5.972083 4.446682 1.408018 2.842606 1.403454 0.000000 2.813925 5.478523 3.524848 4.103039 3.138980 3.737307 4.202334 10.209802 10.266210 2.445475 6.026844 5.519039 5.006084 2.848120 1.406562 1.404235 2.473336 0.000000 9.534967 2.984585 9.908238 10.046624 10.356609 3.598049 3.655731 3.503661 3.504596 4.962346 1.361704 2.619091 2.494739 5.529796 6.021281 7.687462 6.937583 7.335279 0.000000 9.265852 5.058646 9.652646 10.232835 9.599301 3.669182 2.452680 5.293805 5.330446 4.890901 2.692910 1.501929 3.856772 6.126643 5.157079 7.469600 7.331847 6.543043 3.392508 0.000000 10.922415 4.514928 11.276100 11.506567 11.651485 4.886116 4.586872 2.677611 2.677237 6.298057 2.584655 3.315089 3.957706 6.995225 7.212717 9.061894 8.398470 8.580124 1.531482 3.417357 0.000000 11.715583 5.195253 11.865258 12.304444 12.533618 5.780940 5.546243 1.191511 3.506866 7.152919 3.564099 4.322540 4.794700 7.768289 8.097032 9.871432 9.158852 9.438803 2.473385 4.366827 1.486335 0.000000 11.741815 5.200619 12.266038 12.207159 12.455361 5.802439 5.572889 3.506147 1.191475 7.177582 3.578120 4.346438 4.807563 7.785003 8.129012 9.900434 9.180011 9.473209 2.474483 4.391989 1.486029 2.446840 0.000000 4.989898 2.228735 5.489287 5.141097 6.216608 2.701585 4.123551 8.017486 8.028889 2.185186 4.237561 4.807740 2.722769 1.091491 3.459446 3.411299 2.174529 3.939559 5.084838 6.297655 6.604057 7.311765 7.319216 0.000000 4.990775 4.989702 5.505801 6.214477 5.134287 2.663607 2.406615 8.726914 8.783567 2.176119 4.614002 3.720924 4.077341 3.454464 1.091164 3.410827 3.933586 2.177001 5.975673 4.503247 6.991600 7.903092 7.938376 4.351481 0.000000 2.931667 4.749513 3.575270 2.706489 4.420029 4.643892 5.885033 10.449564 10.471942 3.444386 6.609052 6.882986 5.127918 2.182384 3.936473 2.176215 1.094159 3.457267 7.570832 8.289549 9.073438 9.781789 9.795573 2.522325 5.027530 0.000000 2.927932 6.524299 3.594491 4.412019 2.687579 4.630858 4.850368 11.011257 11.070109 3.446790 6.865428 6.183344 5.966495 3.941965 2.184108 2.176432 3.456825 1.094165 8.204203 7.034826 9.368304 10.239783 10.275468 5.033441 2.531678 4.347963 0.000000 9.616617 2.639714 9.980809 9.966064 10.573454 3.989936 4.387959 3.678935 3.663853 5.219066 2.108873 3.543350 2.652467 5.506951 6.435095 7.815421 6.896520 7.658125 1.099353 4.467589 2.242298 2.828110 2.817462 4.864974 6.560389 7.387196 8.606388 0.000000 9.933322 5.456049 10.145273 10.923895 10.327724 4.298338 3.187667 4.598360 5.428059 5.546052 3.055769 2.169886 4.326160 6.730407 5.858282 8.135346 7.957109 7.233888 3.482250 1.106419 3.228701 3.833147 4.390617 6.836431 5.222594 8.890299 7.728981 4.552530 0.000000 9.937908 5.452619 10.471697 10.828291 10.237293 4.299062 3.190571 5.401678 4.641406 5.549666 3.052475 2.170053 4.323676 6.729818 5.866672 8.142542 7.959820 7.244399 3.477990 1.106496 3.227420 4.371922 3.862074 6.831306 5.233411 8.888669 7.739520 4.547672 1.794824 0.000000 8.996182 5.716893 9.386127 10.087723 9.160412 3.930837 2.528346 6.297704 6.337746 4.930619 3.551294 2.135828 4.466203 6.281173 4.884307 7.280698 7.352366 6.201346 4.425363 1.101703 4.518200 5.426125 5.452457 6.631904 4.052010 8.374797 6.536298 5.473766 1.784399 1.784231 0.000000 10.924253 5.038897 11.283649 11.641157 11.517675 4.875878 4.258317 3.186727 3.187117 6.295053 2.728867 2.925517 4.235861 7.186372 7.019105 9.062515 8.559562 8.419178 2.180026 2.581566 1.105626 2.103493 2.104139 6.956840 6.636753 9.334975 9.108657 3.139210 2.328462 2.319268 3.650943 0.000000 2.362687 8.469672 1.001696 3.036782 3.040166 7.531524 8.283015 13.393713 14.097677 6.172449 9.741543 9.518351 8.475851 5.649657 5.655214 3.664832 4.407517 4.417531 10.903851 10.630001 12.275979 12.853813 13.262470 6.408556 6.424829 4.331322 4.348109 10.959345 11.120657 11.450049 10.334649 12.284117 0.000000 C14H10N4O4S 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 0 320.2391999999998 AuxInfo=1/0/N:20,14,15,17,18,19,22,23,12,21,10,16,11,13,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(7,8)(15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.2,19.1,21.1,22.1/rA:33SO1OO1O1NN2N1N1C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6;;s7s11;s2s6s11;s10;s10;s1;s14s16;s15s16;s11;s12;s19;s8s21;s9s21;s14;s15;s17;s18;s19;s20;s20;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7475960 0.0764616 0.0743480 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= 13203 NPrTT= 68408 LenC2= 10256 LenP2D= 32397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.92D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 234 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1455.04711194630 -1455.08843015701 -0.041318210712 -1450.66430775138 4.424122405634 -1455.14989566838 -4.485587917008 -1455.34651450066 -0.196618832272 -1455.62853629370 -0.282021793041 -1455.70643876139 -0.077902467692 -1455.77963307134 -0.073194309949 -1455.78767856879 -0.008045497452 -1455.79064226349 -0.002963694698 -1455.79138969945 -0.000747435962 -1455.79166261289 -0.000272913436 -1455.79177641152 -0.000113798631 -1455.79178751793 -0.000011106415 -1455.79179591501 -0.000008397081 -1455.79197972627 -0.000183811260 -1455.79198185452 -0.000002128249 -1455.79197762858 0.000004225937 -1455.79198258485 -0.000004956265 -1455.79198280739 -0.000000222538 -1455.79198281642 -0.000000009036 -1455.79198281751 -0.000000001085 -1455.79198281763 -0.000000000122 -1455.79198281774 -0.000000000111 -1455.79198281775 -0.000000000006 -1455.79198282 25 1.449830132502e+03 -7.053610094668e+03 2.327334017607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221824 IEndB= 221824 NGot= 402653184 MDV= 402514823 LenX= 402514823 LenY= 402447818 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 8.75D+02 1.46D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 3.84D+02 4.44D+00. 99 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.31D+00 1.75D-01. 99 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.59D-03 8.22D-03. 92 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.13D-06 1.09D-04. 29 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.84D-10 1.30D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.06D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 520 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.557 6.271 187.217 -0.185 0.457 137.706 619.443 36.306 467.987 -16.198 2.920 296.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3539.800S 2018-04-10T12:29:29.000+02:00 -88.32579 -18.80679 -18.80056 -18.78927 -18.78925 -14.11885 -14.09127 -14.06958 -14.06952 -10.05817 -10.05168 -10.00654 -10.00533 -10.00325 -10.00313 -9.99943 -9.99300 -9.97842 -9.95468 -9.95396 -9.95117 -9.94623 -9.94464 -7.91630 -5.93587 -5.93496 -5.93345 -1.02683 -1.00830 -0.98338 -0.92219 -0.90526 -0.89767 -0.88489 -0.85875 -0.82921 -0.81465 -0.76851 -0.74462 -0.72456 -0.70903 -0.68255 -0.64357 -0.60581 -0.59137 -0.57638 -0.56604 -0.55590 -0.53253 -0.51995 -0.50014 -0.48053 -0.47070 -0.47039 -0.45641 -0.44160 -0.43330 -0.43139 -0.42611 -0.41922 -0.41401 -0.41076 -0.39720 -0.38571 -0.38118 -0.36926 -0.36187 -0.35930 -0.35609 -0.35429 -0.35116 -0.34534 -0.33792 -0.33704 -0.33184 -0.30772 -0.29080 -0.29056 -0.27906 -0.26927 -0.26879 -0.26231 -0.25936 -0.25097 -0.23651 -0.16984 -0.12634 -0.10108 -0.08339 -0.07787 -0.07179 -0.06311 -0.05495 -0.04156 -0.02845 -0.00647 -0.00004 0.00788 0.00796 0.02757 0.04532 0.04809 0.07075 0.07182 0.07787 0.08319 0.08970 0.09295 0.11041 0.11182 0.11582 0.12528 0.13470 0.13961 0.15189 0.16489 0.17996 0.18045 0.18460 0.19926 0.21075 0.21153 0.22184 0.22823 0.23248 0.24757 0.24989 0.25570 0.26104 0.27590 0.28370 0.28477 0.28778 0.29217 0.29642 0.30052 0.30619 0.31767 0.32619 0.32753 0.33032 0.33787 0.34742 0.35789 0.35855 0.36853 0.37553 0.38404 0.39098 0.39335 0.39711 0.40747 0.41259 0.42230 0.42390 0.42882 0.43227 0.44058 0.44360 0.45407 0.46467 0.47779 0.48762 0.49833 0.50552 0.51252 0.52073 0.55579 0.56276 0.56544 0.57945 0.58062 0.58710 0.59125 0.59420 0.59840 0.60864 0.61228 0.62393 0.63239 0.64982 0.66586 0.66955 0.68143 0.70005 0.71697 0.71889 0.73327 0.75035 0.75348 0.76546 0.78750 0.79322 0.79901 0.80951 0.81977 0.82519 0.85368 0.86506 0.88667 0.90828 0.91814 0.92731 0.94457 0.94975 0.97268 0.99379 1.00721 1.02044 1.02693 1.05371 1.05638 1.06395 1.07077 1.09257 1.11003 1.21695 1.22567 1.25083 1.26037 1.26626 1.29144 1.33044 1.35024 1.35715 1.38236 1.41054 1.44564 1.45928 1.58581 1.67611 5.00283 5.04242 5.07674 7.30613 22.24611 22.30354 22.40311 22.49820 22.50934 22.52662 22.53588 22.54105 22.56989 22.58939 22.61310 22.66833 22.68467 22.74069 31.42474 31.43105 31.45493 31.47289 41.34897 41.40537 41.44365 41.50727 191.53957 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 S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H 0.992526 -0.208676 -0.567721 -0.500646 -0.502840 -0.317851 -0.017260 0.046520 0.046556 0.457032 0.048039 0.118990 0.153508 -0.326102 -0.365866 -0.083144 -0.222412 -0.204800 -0.161452 -0.771611 -0.232842 -0.150535 -0.150875 0.310731 0.292806 0.284074 0.284787 0.290387 0.244250 0.243656 0.274588 0.312879 0.383303 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 18 19 20 21 22 23 S O O O O N N N N C C C C C C C C C C C C C C 0.992526 -0.208676 -0.184418 -0.500646 -0.502840 -0.317851 -0.017260 0.046520 0.046556 0.457032 0.048039 0.118990 0.153508 -0.015371 -0.073061 -0.083144 0.061662 0.079987 0.128935 -0.009116 0.080038 -0.150535 -0.150875 0.00000 -1.45057274e+00 1.67559738e+00 5.19613348e-01 3.83556967e+02 6.27140531e+00 1.87217366e+02 -1.84573051e-01 4.57075615e-01 1.37705987e+02 -3.4893 -0.0014 0.0006 0.0016 1.8122 4.4887 10.3635 22.4554 26.3671 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 10.3625 22.4549 26.2569 51.4034 52.7420 55.0986 88.7560 104.0522 105.4505 123.9089 157.0965 167.9225 177.1953 187.0850 214.0705 215.8007 251.7748 271.9566 282.4499 291.7436 302.0931 320.4671 326.0614 358.9642 359.6401 372.3991 396.1731 402.4634 415.7976 462.3568 492.3856 514.1433 526.3102 560.9313 562.1961 573.0935 617.2861 645.1133 656.9969 689.2153 736.9099 750.1953 767.8120 815.3662 833.9447 850.1731 862.7398 887.9774 922.3709 966.8265 984.6772 987.1573 994.2634 998.6928 1008.3019 1009.7603 1039.3030 1041.9806 1045.6759 1061.3325 1078.8183 1126.5101 1141.2314 1186.0973 1232.8481 1271.9954 1273.2071 1299.6273 1336.0223 1382.6425 1392.8975 1407.5794 1417.0617 1456.5119 1470.2595 1481.6069 1529.3008 1590.2783 1596.7700 1624.8264 1683.9804 2206.4162 2209.0627 2977.6170 3028.9792 3056.1596 3107.7913 3117.4589 3164.1086 3164.3856 3193.6671 3197.8280 3479.5724 9.8951 9.8626 7.4913 6.5792 10.2807 4.1635 10.4419 8.4623 11.8146 6.4010 6.3009 8.5322 1.5487 5.8235 4.0909 1.1707 7.9201 3.1538 6.1794 6.3230 4.3993 6.0170 8.8264 7.2139 8.5017 6.6671 6.0003 6.9546 3.0224 8.1099 5.6295 6.6331 4.5012 12.3614 6.2976 5.7836 7.1396 7.8419 6.5574 7.2917 3.7660 5.2762 7.0323 5.6026 12.5386 1.2490 1.5307 7.0640 1.6584 17.0679 2.3970 1.9370 2.0516 1.3555 3.4062 5.0054 6.2925 1.4894 1.2477 2.0907 4.6569 1.2961 4.3525 1.1531 1.3755 1.3467 1.8629 1.2742 2.6476 3.0407 2.8591 1.8542 3.0877 1.2553 1.0456 2.6488 4.2300 7.9328 5.9837 12.2023 9.5048 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