Gaussian 09 GINC-KIMIK2034 CBGUSER 000249144 EM64L-G09RevD.01 4-Feb-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 312.25379999999996 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,10,11,12,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,16.3/rA:30S3SSOOOOO1O1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s2;s2;s3;s3;s4;s5s13;s6s13;s7s14;s2;s3;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7985.inp" -scrdir="/scratch/" chk=000249144.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 000249144 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 32 32 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 4 5 8 6 9 10 17 7 11 12 18 13 14 15 16 14 15 19 16 20 21 22 23 24 25 26 27 28 29 30 1.6952 1.7015 1.442 1.6901 1.436 1.4558 1.7209 1.6941 1.4374 1.4563 1.7153 1.4319 1.435 1.4274 1.4269 1.5485 1.5407 1.1231 1.5416 1.116 1.1148 1.1047 1.113 1.1027 1.0984 1.104 1.1172 1.0988 1.1045 1.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 6 9 9 10 7 7 7 11 11 12 1 1 2 3 4 4 4 14 14 15 5 5 5 13 13 16 6 6 6 13 13 21 7 7 7 14 14 23 2 2 2 25 25 26 3 3 3 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 8 8 9 10 17 10 17 17 11 12 18 12 18 18 13 14 15 16 14 15 19 15 19 19 13 16 20 16 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 90.3162 108.9177 108.2459 106.3219 107.1316 99.4755 117.0031 110.8531 114.1341 106.3399 106.625 98.5899 116.1251 111.303 115.7219 112.5065 114.3381 120.0472 119.5282 105.8356 109.4437 104.1868 113.5796 112.8947 110.3244 107.5199 105.1854 106.4185 114.1826 113.0304 109.8706 109.0203 102.9725 110.9103 110.826 113.3147 109.312 107.9142 103.9268 112.0354 109.8027 113.5746 109.1402 114.4704 113.1751 112.3804 105.606 106.277 104.085 114.6043 113.3493 112.5629 105.7004 106.0742 103.6254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 4 8 9 10 17 6 6 6 9 9 9 10 10 10 11 12 18 7 7 7 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 15 15 15 19 19 19 4 4 4 14 14 14 19 19 19 5 5 5 13 13 13 20 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 5 5 6 6 6 17 17 17 17 17 17 17 17 17 7 7 7 18 18 18 18 18 18 18 18 18 13 13 13 14 14 14 15 15 15 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 14 14 15 15 15 25 26 27 25 26 27 25 26 27 16 16 16 28 29 30 28 29 30 28 29 30 14 15 19 13 16 20 13 21 22 14 23 24 5 16 20 5 16 20 5 16 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 29.3404 -80.1027 -17.6176 92.4542 111.1311 -14.6957 -133.7227 -151.6073 -30.5204 87.032 -39.9859 81.1009 -161.3467 94.6879 -144.2253 -26.6729 88.843 -35.6582 -155.8688 -149.3366 -27.8796 89.3283 -37.9723 83.4848 -159.3073 97.4631 -141.0798 -23.8719 -31.657 91.1002 -150.9194 2.4487 124.508 -118.9312 90.1681 -152.1008 -35.2727 98.6296 -144.8199 -27.1228 17.6443 -98.6427 134.7908 -102.4441 141.2689 14.7024 130.9928 14.7058 -111.8607 104.262 -8.3924 -131.7063 -137.7152 109.6304 -13.6835 -9.8121 -122.4665 114.2196 143.8647 31.2059 -91.2971 -98.5016 148.8396 26.3366 29.6903 -82.9685 154.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 10440 NPrTT= 51132 LenC2= 9103 LenP2D= 28131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.55D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00201 0.00489 0.00677 0.00988 0.01283 0.01413 0.01726 0.03472 0.04022 0.04382 0.04828 0.05619 0.05676 0.05843 0.06043 0.06932 0.07119 0.07148 0.07246 0.07358 0.07592 0.08387 0.08651 0.08911 0.09291 0.09635 0.11121 0.11330 0.11685 0.12301 0.12667 0.13794 0.14358 0.15131 0.15224 0.15735 0.15989 0.16001 0.16022 0.16080 0.16250 0.18016 0.18693 0.19236 0.19562 0.21363 0.22967 0.23839 0.25660 0.25800 0.27969 0.28142 0.29451 0.30213 0.30496 0.31544 0.31852 0.32077 0.32177 0.32344 0.33013 0.33222 0.33244 0.33271 0.33363 0.33820 0.33847 0.33928 0.34116 0.35671 0.36438 0.38727 0.39220 0.40556 0.40991 0.48445 0.49249 0.63442 0.94065 0.95266 1.00339 1.02133 1.46412 RFO step: Lambda=-1.38352715D-07. 1 2 3 0.00122189 0.00000152 0.00000000 0.00000143 0.00000019 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.54476 3.60641 3.02913 3.58085 3.04083 3.08346 3.59337 3.55835 3.04528 3.08071 3.58170 2.80307 2.79611 2.78548 2.79740 2.93601 2.90315 2.09047 2.91811 2.08949 2.08721 2.09421 2.08459 2.09305 2.07749 2.07490 2.07936 2.07693 2.07472 2.08210 1.54271 1.92891 1.80588 1.88508 1.88264 1.71341 2.09319 1.92666 1.92320 1.92571 1.89831 1.63069 2.06566 1.95455 1.93914 1.89836 1.93269 1.97902 2.04707 1.85780 1.97475 1.79776 2.00686 1.89790 1.91576 1.90969 1.91409 1.84589 1.95421 1.93291 1.90390 1.93690 1.80961 1.92478 1.96896 1.91188 1.90965 1.87612 1.85638 1.95191 1.93153 1.93813 1.90815 1.84696 1.83841 1.84344 1.97032 1.97156 1.97770 1.84377 1.84134 1.83199 1.96747 1.97758 1.98438 0.47409 -1.33731 -0.07595 1.85652 2.21665 -0.06968 -2.06584 -2.89191 -0.80105 1.29655 -0.92422 1.16664 -3.01894 1.42738 -2.76495 -0.66734 1.55546 -0.73725 -2.72103 -2.95540 -0.86792 1.23324 -0.97346 1.11402 -3.06801 1.37951 -2.81620 -0.71504 -0.73464 1.48605 -2.73006 -0.32185 1.82800 -2.40448 1.45738 -2.70733 -0.66450 1.94618 -2.26757 -0.18551 0.67892 -1.44698 2.70701 -1.52252 2.63477 0.50557 2.60503 0.47914 -1.65006 1.18656 -0.83549 -2.96721 -2.95678 1.30434 -0.82737 -0.81067 -2.83273 1.31874 2.76730 0.74693 -1.37566 -1.39251 2.87029 0.74771 0.75320 -1.26717 2.89343 0.00005 -0.00007 0.00002 0.00004 0.00004 0.00009 -0.00008 0.00000 0.00004 0.00004 -0.00006 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00030 0.00011 0.00014 0.00006 0.00014 -0.00011 0.00002 0.00007 0.00012 -0.00014 -0.00009 -0.00003 0.00020 0.00004 0.00011 0.00009 -0.00010 -0.00019 -0.00001 -0.00001 -0.00008 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00006 -0.00007 0.00031 -0.00011 0.00030 -0.00033 -0.00006 0.00003 -0.00007 0.00012 -0.00022 0.00041 -0.00015 0.00005 -0.00004 -0.00007 0.00008 0.00022 0.00000 0.00014 0.00009 -0.00005 0.00011 -0.00015 0.00002 0.00000 0.00001 -0.00017 0.00029 0.00020 -0.00037 0.00005 0.00001 -0.00025 0.00024 -0.00026 0.00038 -0.00014 0.00017 -0.00003 0.00012 -0.00008 0.00009 -0.00027 0.00006 -0.00005 -0.00007 0.00013 0.00013 -0.00020 -0.00004 0.00002 -0.00007 0.00003 0.00008 -0.00004 0.00023 0.00035 -0.00064 -0.00034 0.00004 0.00003 0.00002 0.00231 0.00246 0.00217 0.00259 0.00274 0.00245 0.00267 0.00282 0.00253 -0.00109 -0.00130 -0.00125 0.00050 0.00053 0.00046 0.00018 0.00021 0.00014 0.00014 0.00017 0.00010 0.00023 0.00007 0.00012 0.00091 0.00106 0.00118 -0.00009 -0.00055 -0.00073 -0.00048 -0.00050 -0.00078 -0.00079 -0.00071 -0.00065 -0.00069 -0.00061 -0.00054 -0.00060 -0.00052 -0.00046 0.00009 0.00057 0.00065 0.00005 0.00053 0.00062 -0.00003 0.00045 0.00054 0.00084 0.00082 0.00116 0.00087 0.00085 0.00118 0.00057 0.00055 0.00088 -0.00001 -0.00016 0.00000 0.00001 0.00002 0.00005 -0.00024 -0.00012 0.00002 -0.00001 -0.00022 -0.00003 -0.00003 -0.00006 -0.00007 0.00004 0.00003 0.00003 0.00003 0.00000 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00007 0.00004 0.00004 -0.00002 -0.00004 0.00006 -0.00009 0.00010 -0.00008 -0.00003 0.00019 -0.00010 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00004 0.00005 -0.00009 0.00004 0.00001 -0.00005 -0.00001 -0.00009 0.00006 0.00005 0.00003 0.00011 0.00006 -0.00025 0.00003 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0.00048 0.00041 0.00067 3.54473 3.60596 3.02924 3.58100 3.04091 3.08364 3.59302 3.55825 3.04537 3.08081 3.58134 2.80295 2.79605 2.78562 2.79736 2.93616 2.90328 2.09041 2.91794 2.08948 2.08725 2.09411 2.08459 2.09307 2.07747 2.07491 2.07933 2.07693 2.07471 2.08205 1.54266 1.92921 1.80578 1.88531 1.88234 1.71339 2.09320 1.92655 1.92338 1.92541 1.89881 1.63046 2.06568 1.95469 1.93897 1.89845 1.93294 1.97902 2.04719 1.85785 1.97474 1.79792 2.00662 1.89796 1.91577 1.90965 1.91391 1.84609 1.95447 1.93259 1.90398 1.93702 1.80941 1.92477 1.96872 1.91224 1.90958 1.87626 1.85636 1.95196 1.93155 1.93819 1.90791 1.84706 1.83846 1.84349 1.97039 1.97158 1.97745 1.84387 1.84146 1.83199 1.96747 1.97757 1.98422 0.47419 -1.33710 -0.07635 1.85640 2.21685 -0.06945 -2.06571 -2.88847 -0.79747 1.29990 -0.92058 1.17043 -3.01539 1.43110 -2.76108 -0.66372 1.55414 -0.73875 -2.72236 -2.95508 -0.86751 1.23352 -0.97356 1.11402 -3.06814 1.37941 -2.81619 -0.71517 -0.73439 1.48602 -2.72997 -0.32120 1.82881 -2.40356 1.45708 -2.70796 -0.66532 1.94563 -2.26803 -0.18625 0.67829 -1.44751 2.70642 -1.52301 2.63438 0.50512 2.60465 0.47885 -1.65041 1.18715 -0.83459 -2.96632 -2.95633 1.30511 -0.82661 -0.81030 -2.83204 1.31943 2.76797 0.74752 -1.37480 -1.39186 2.87088 0.74855 0.75369 -1.26676 2.89410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000021 0.005958 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.372033e-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 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 4 5 8 6 9 10 17 7 11 12 18 13 14 15 16 14 15 19 16 20 21 22 23 24 25 26 27 28 29 30 1.8758 1.9084 1.6029 1.8949 1.6091 1.6317 1.9015 1.883 1.6115 1.6302 1.8954 1.4833 1.4796 1.474 1.4803 1.5537 1.5363 1.1062 1.5442 1.1057 1.1045 1.1082 1.1031 1.1076 1.0994 1.098 1.1004 1.0991 1.0979 1.1018 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A54 A55 4 4 5 6 6 6 9 9 10 7 7 7 11 11 12 1 1 2 3 4 4 4 14 14 15 5 5 5 13 13 16 6 6 6 13 13 21 7 7 7 14 14 23 2 2 2 25 25 26 3 3 3 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 8 8 9 10 17 10 17 17 11 12 18 12 18 18 13 14 15 16 14 15 19 15 19 19 13 16 20 16 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 88.3908 110.5186 103.469 108.0074 107.8671 98.1709 119.9308 110.3896 110.1912 110.3353 108.7651 93.4316 118.3533 111.9873 111.1047 108.7682 110.7349 113.3896 117.2882 106.4438 113.145 103.0039 114.9845 108.7416 109.7647 109.4174 109.6695 105.7617 111.968 110.7474 109.0856 110.9762 103.6829 110.2815 112.8131 109.5427 109.4148 107.4936 106.3625 111.8363 110.6683 111.0466 109.3292 105.823 105.3331 105.6215 112.8912 112.9622 113.3138 105.6404 105.501 104.9655 112.7276 113.307 113.6968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 4 8 9 10 17 6 6 6 9 9 9 10 10 10 11 12 18 7 7 7 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 15 15 15 19 19 19 4 4 4 14 14 14 19 19 19 5 5 5 13 13 13 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 5 5 6 6 6 17 17 17 17 17 17 17 17 17 7 7 7 18 18 18 18 18 18 18 18 18 13 13 13 14 14 14 15 15 15 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 14 14 15 15 15 25 26 27 25 26 27 25 26 27 16 16 16 28 29 30 28 29 30 28 29 30 14 15 19 13 16 20 13 21 22 14 23 24 5 16 20 5 16 20 5 16 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 27.1631 -76.622 -4.3517 106.3706 127.0048 -3.9925 -118.3638 -165.6942 -45.897 74.2871 -52.9539 66.8433 -172.9726 81.7828 -158.42 -38.236 89.1213 -42.2412 -155.9034 -169.332 -49.7283 70.6593 -55.7752 63.8285 -175.784 79.0399 -161.3564 -40.9689 -42.0916 85.1444 -156.421 -18.4406 104.7365 -137.7667 83.5015 -155.1185 -38.0732 111.5077 -129.9223 -10.6289 38.899 -82.9057 155.1 -87.2342 150.9612 28.9669 149.2574 27.4527 -94.5416 67.9851 -47.8703 -170.0085 -169.4113 74.7334 -47.4048 -46.4481 -162.3034 75.5583 158.5548 42.7957 -78.8194 -79.7852 164.4557 42.8405 43.1554 -72.6037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,10,11,12,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,16.3/rA:30S3SSOOOOO1O1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s2;s2;s3;s3;s4;s5s13;s6s13;s7s14;s2;s3;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.920307 0.000000 5.980084 4.025871 0.000000 1.695154 4.633186 5.031386 0.000000 1.701462 5.607180 4.837464 2.408393 0.000000 4.573074 1.690069 4.635141 3.271845 4.660269 0.000000 4.936470 4.670689 1.694063 4.433121 3.514433 4.838950 0.000000 1.442023 6.022934 6.787425 2.556953 2.551626 4.591067 5.750835 0.000000 6.907714 1.436007 5.304459 5.727561 6.694215 2.506504 5.924918 6.753314 0.000000 5.746843 1.455786 2.989380 4.685604 5.026163 2.534787 3.505607 5.952705 2.465722 0.000000 6.839918 5.294920 1.437375 5.918104 5.689285 5.886085 2.511175 7.823447 6.581103 4.372442 0.000000 5.441112 3.010957 1.456307 4.178564 4.672800 3.468506 2.530290 6.208045 4.403684 2.440703 2.455674 0.000000 2.604237 3.461114 3.841998 1.431873 2.407322 2.417590 3.353161 3.215382 4.646563 3.295804 4.925415 3.024767 0.000000 2.639457 4.350427 3.529744 2.378734 1.435018 3.682627 2.401224 3.357073 5.521666 3.656677 4.552123 3.326783 1.548547 0.000000 3.373040 2.703670 4.574333 2.427480 3.382736 1.427439 4.263620 3.319725 3.541286 2.857650 5.860066 3.679896 1.540679 2.584656 0.000000 3.698927 4.973065 2.699718 3.326663 2.365360 4.650066 1.426875 4.710253 6.289055 4.095410 3.350257 2.931159 2.594332 1.541643 3.858717 0.000000 6.609244 1.720933 4.104157 5.063272 6.413140 2.602993 5.174055 6.971904 2.604447 2.670136 5.036423 2.842837 4.097388 5.152626 3.812264 5.424751 0.000000 7.029637 4.093773 1.715301 6.198300 5.772041 5.127790 2.584597 7.583738 5.044114 2.799101 2.607635 2.689122 4.843288 4.429589 5.130802 3.911846 4.519032 0.000000 3.488486 3.168633 3.279332 2.024840 3.262657 2.422838 3.251209 4.256842 4.511670 3.110603 4.243733 2.200904 1.123136 2.238903 2.199359 2.661254 3.355308 4.485262 0.000000 3.341506 4.219862 3.643681 3.254362 2.051863 3.785050 2.457256 3.668392 5.223465 3.319389 4.822476 3.643849 2.235116 1.116029 2.647789 2.189014 5.321367 4.098305 2.963673 0.000000 3.148385 3.535503 5.652021 2.439458 3.648913 1.998710 5.242141 2.745951 4.115007 3.904609 6.897902 4.715382 2.199499 3.260249 1.114813 4.654122 4.570849 6.240239 2.964578 3.383236 0.000000 3.852121 2.803222 4.549653 3.271041 3.497871 2.093692 4.101645 3.618510 3.447590 2.573906 5.928350 3.936548 2.222899 2.644201 1.104699 3.950061 4.246521 4.770101 2.936416 2.231874 1.810451 0.000000 3.905091 6.032978 3.513089 3.968882 2.408084 5.664823 2.009744 4.950225 7.309527 5.081411 3.911565 3.983216 3.484508 2.185837 4.733430 1.112956 6.535758 4.588540 3.697797 2.685140 5.421586 4.735270 0.000000 3.873139 5.099850 2.773789 3.199570 2.926702 4.720372 2.105364 5.061971 6.497691 4.438933 3.134336 2.726267 2.703099 2.225398 4.143197 1.102703 5.207418 4.307606 2.404557 3.101202 4.896533 4.490099 1.805385 0.000000 7.700692 2.394575 4.653074 6.161523 7.450745 3.568369 5.912814 8.033918 2.822208 3.265078 5.465133 3.568345 5.170924 6.147979 4.817294 6.330357 1.098375 4.813152 4.421138 6.235854 5.564619 5.139920 7.430009 6.118395 0.000000 6.519445 2.382428 4.907750 4.894125 6.603332 2.610875 5.853869 6.865808 3.085500 3.542485 5.767603 3.519601 4.206072 5.486960 3.916925 5.864033 1.104041 5.525390 3.463985 5.797965 4.454383 4.574290 6.970800 5.525325 1.754363 0.000000 6.407903 2.381992 3.310079 4.851932 6.078484 3.089695 4.516708 6.989195 3.543626 2.809892 4.066508 2.016512 3.887675 4.796289 4.027143 4.775311 1.117212 4.026237 2.949744 5.098972 4.887466 4.497986 5.870688 4.426375 1.772701 1.751403 0.000000 8.064658 4.652879 2.391464 7.145892 6.835152 5.881816 3.545059 8.643667 5.484851 3.520046 2.818702 3.305606 5.805477 5.486623 6.063850 4.871601 4.823545 1.098810 5.325003 5.194361 7.176422 5.740291 5.524494 5.139190 4.885379 5.873456 4.313021 0.000000 7.164207 4.883232 2.379891 6.578280 5.737855 5.787805 2.573023 7.675979 5.759070 3.474051 3.109726 3.546341 5.250023 4.526601 5.557088 3.981690 5.518290 1.104485 5.082701 4.033310 6.631273 5.041026 4.426096 4.586265 5.856977 6.504689 5.058839 1.756160 0.000000 6.904136 3.291647 2.381884 6.036328 5.773213 4.468855 3.096485 7.266870 4.067327 1.966268 3.545839 2.832449 4.616097 4.392986 4.567854 4.266282 4.014820 1.120686 4.361681 3.912683 5.655404 4.101981 5.045166 4.730920 4.289363 5.051420 3.794801 1.773482 1.749000 0.000000 0.4154488 0.2684172 0.1831740 -18.81366 -18.80930 -18.78753 -18.78274 -18.77811 -18.77486 -18.77049 -9.99375 -9.99016 -9.98337 -9.97667 -9.94975 -9.94660 -7.96492 -7.95995 -7.88554 -5.98417 -5.98253 -5.98047 -5.97931 -5.97750 -5.97538 -5.90568 -5.90471 -5.89581 -1.13334 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210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 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 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 0.74133 1.22690 0.98212 1.00179 1.22980 0.64692 1.79357 1.79643 1.79934 0.21055 0.20975 0.20940 0.64561 0.69072 0.72316 0.24282 0.41376 0.31366 0.74092 1.22757 0.97447 1.00733 1.17908 0.30567 1.80018 1.79804 1.80069 0.20759 0.20887 0.20780 0.75046 0.72237 0.76090 0.22021 0.44326 0.36441 0.74093 1.22756 0.97445 1.00733 1.18279 0.29829 1.80019 1.79798 1.80058 0.20763 0.20892 0.20772 0.75019 0.72132 0.76016 0.22481 0.45790 0.35287 1.13246 0.85918 0.94904 0.94243 1.28513 0.94784 1.18101 0.51349 0.22533 0.42690 1.13245 0.85919 0.94762 0.94448 1.14209 0.99687 1.27594 0.43036 0.26711 0.48942 1.13239 0.85930 0.94105 0.93133 1.22338 0.94250 1.26580 0.45598 0.21543 0.47652 1.13239 0.85932 0.94004 0.93054 1.28331 0.94665 1.20127 0.48794 0.21541 0.44537 1.13258 0.85900 0.96801 1.00636 1.07609 1.21064 1.10729 0.36517 0.45958 0.36801 1.13255 0.85901 0.96258 1.00987 1.08398 1.17553 1.15166 0.33839 0.42283 0.37933 1.13248 0.85912 0.94761 1.03094 1.01599 1.20058 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42.1752 -133.0678 23.9474 39.4488 -3.0858 3.6256 15.5275 -14.0084 -25.3986 -47.2318 -2842.3035 -4046.1349 -611.9723 122.8054 286.0852 202.2084 -3.9020 163.9202 138.1325 -1180.2901 -565.4263 -800.1035 35.3049 178.5408 39.7255 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 0 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,10,11,12,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,16.3/rA:30S3SSOOOOO1O1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s2;s2;s3;s3;s4;s5s13;s6s13;s7s14;s2;s3;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.929723 0.000000 5.992744 4.820693 0.000000 1.875804 4.370839 4.644335 0.000000 1.908432 5.865449 5.155356 2.638123 0.000000 4.353619 1.894903 5.333285 3.058391 4.625944 0.000000 5.008247 5.104382 1.882996 4.139050 3.712514 5.132008 0.000000 1.602946 6.053414 7.130421 2.862853 2.763440 4.250958 6.069279 0.000000 7.174424 1.609139 6.321285 5.746627 7.191215 2.839933 6.603434 7.017129 0.000000 6.048791 1.631694 3.771071 4.587853 5.477503 2.854879 3.932858 6.372245 2.805687 0.000000 6.988287 6.368752 1.611491 5.789798 6.142883 6.872937 2.872558 8.296187 7.850301 5.343417 0.000000 5.370628 3.923230 1.630241 3.714794 5.049257 4.333962 2.859783 6.461393 5.467176 3.414897 2.783858 0.000000 2.740311 3.496445 3.860678 1.483318 2.476232 2.480759 3.155124 3.427419 4.937123 3.343096 5.236920 3.225486 0.000000 2.798380 4.745095 3.828886 2.432872 1.479637 3.884251 2.439297 3.665048 6.165689 4.138889 4.997411 3.808399 1.553670 0.000000 3.459047 2.825065 4.913880 2.520277 3.310443 1.474012 4.223408 3.429074 3.940804 2.989093 6.432845 4.258886 1.536282 2.605832 0.000000 3.711650 5.449203 2.879741 3.174947 2.472246 4.959140 1.480319 4.928728 6.990495 4.620871 3.701080 3.260472 2.567769 1.544196 3.899564 0.000000 6.195768 1.901531 4.631219 4.381370 6.458380 2.868921 5.462518 6.622239 2.887430 2.901737 5.944139 3.293006 3.991889 5.369368 3.918775 5.721271 0.000000 7.173060 4.534308 1.895351 5.805660 6.146086 5.546487 2.750507 8.036835 5.758112 3.120631 2.911418 2.911221 4.669799 4.689177 5.228293 4.124408 4.788981 0.000000 3.644312 3.060419 2.974751 2.040206 3.364887 2.635829 2.775047 4.469502 4.638199 2.785326 4.409947 2.162915 1.106230 2.177633 2.175613 2.582582 3.247276 3.830829 0.000000 3.627775 4.763556 4.126866 3.369883 2.073823 4.070191 2.541391 4.153814 6.052314 3.936118 5.363252 4.359123 2.203094 1.105711 2.686808 2.173415 5.724705 4.557044 2.762572 0.000000 3.116205 3.708177 5.901507 2.742969 3.230344 2.040309 5.037264 2.618955 4.573608 4.031736 7.368726 5.241342 2.212667 3.022100 1.104502 4.483147 4.785268 6.285868 3.099827 3.096695 0.000000 4.273787 2.841316 4.845810 3.457873 3.661056 2.129154 4.022996 4.211803 3.835054 2.543043 6.403794 4.499496 2.174236 2.766437 1.108208 4.003780 4.296540 4.799840 2.614474 2.405070 1.806043 0.000000 4.083083 6.494344 3.638647 3.992157 2.609356 5.938040 2.080447 5.305063 8.006194 5.590515 4.126658 4.257380 3.511533 2.191776 4.762057 1.103115 6.824133 4.822779 3.667922 2.603788 5.203481 4.796373 0.000000 3.591048 5.570873 2.840551 2.852095 2.899120 5.051822 2.153561 5.006616 7.162586 4.961515 3.473914 2.856688 2.706805 2.199947 4.214219 1.107595 5.479064 4.447867 2.544616 3.092038 4.800999 4.553539 1.803456 0.000000 7.274611 2.442216 4.988559 5.447692 7.446801 3.819100 6.052868 7.708206 3.016569 3.262405 6.194692 3.788440 4.980831 6.274572 4.874956 6.508142 1.099361 4.874124 4.155831 6.551723 5.773647 5.101291 7.601910 6.282275 0.000000 6.074662 2.434253 5.501133 4.336371 6.646811 2.816439 6.207388 6.369798 3.117115 3.751373 6.782211 4.042073 4.250933 5.749542 4.070321 6.244134 1.097990 5.826420 3.706425 6.193727 4.740392 4.651136 7.337489 5.920057 1.831188 0.000000 5.672253 2.439970 3.699550 3.804657 5.851058 3.106663 4.630467 6.345020 3.765614 2.922679 4.951517 2.245647 3.461088 4.725938 3.807217 4.858145 1.100351 4.186460 2.548957 5.201543 4.740694 4.229076 5.954930 4.517154 1.833907 1.836481 0.000000 8.038250 4.928641 2.433825 6.549539 7.136854 6.169564 3.724663 8.932014 6.031513 3.678249 3.063667 3.246868 5.517310 5.682367 6.057714 5.052050 4.904853 1.099062 4.573662 5.621365 7.144691 5.685021 5.761179 5.220437 4.761091 5.981175 4.352026 0.000000 7.511046 5.366558 2.431046 6.351528 6.243776 6.247687 2.716284 8.373370 6.547385 3.830724 3.123062 3.766500 5.150989 4.847805 5.718137 4.194024 5.812383 1.097893 4.467618 4.554356 6.709652 5.163806 4.671841 4.704286 5.936670 6.829744 5.206595 1.829122 0.000000 6.767511 3.553586 2.425877 5.363457 5.820507 4.641802 2.932018 7.451499 4.727958 2.055646 3.779514 2.942286 4.113929 4.342580 4.401864 4.152300 4.112339 1.101801 3.334935 4.121745 5.470732 3.901715 4.968935 4.545998 4.254027 5.136455 3.683623 1.838517 1.841644 0.000000 0.3189704 0.2661996 0.1659927 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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 51132 LenC2= 8977 LenP2D= 27293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.63D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2104.03713779131 -2103.74771002784 0.289427763479 -2104.26221628046 -0.514506252628 -2102.91602472108 1.346191559383 -2105.02157166827 -2.105546947193 -2105.03108099019 -0.009509321913 -2105.09769340821 -0.066612418023 -2105.10146032779 -0.003766919580 -2105.10228235992 -0.000822032131 -2105.10243080585 -0.000148445931 -2105.10244812378 -0.000017317923 -2105.10242177346 0.000026350311 -2105.10241958780 0.000002185666 -2105.10242253085 -0.000002943054 -2105.10242260365 -0.000000072800 -2105.10242270056 -0.000000096908 -2105.10242271494 -0.000000014380 -2105.10242271527 -0.000000000326 -2105.10242271548 -0.000000000216 -2105.10242271549 -0.000000000005 -2105.10242272 20 2.102364643203e+03 -9.250060970331e+03 2.905881112211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.51836642e-01 -1.05859530e+00 -3.54498471e-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 16 16 16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.088739938 0.047933783 -0.135134430 -0.004624117 0.027477660 -0.099168948 0.004024312 0.020948779 0.100900602 -0.021934612 -0.030055180 -0.049459255 0.046315783 0.003159139 0.024571499 -0.032597910 0.029849105 -0.031012793 0.023708031 0.022462559 0.040873621 -0.120809040 0.047473679 0.132732227 -0.144967466 -0.072986955 0.111428692 0.146435239 0.012504437 0.080136982 0.146547354 -0.058897444 -0.118253867 -0.144852167 0.013077862 -0.079353238 -0.003215472 -0.022957675 0.006988693 0.013348016 -0.018150516 0.006990850 -0.001706101 0.014718270 0.005730489 0.002725655 0.016874603 0.001400769 0.007890963 -0.034347908 -0.087034252 -0.008433080 -0.041281945 0.088241074 0.000772098 0.007278404 0.013891870 0.000601606 -0.004728036 -0.009535821 0.008252173 -0.003316214 0.001634091 0.002030871 0.001041673 0.000730984 -0.007408708 -0.001095283 -0.002014799 -0.002343517 0.001727515 -0.003246369 -0.001108361 -0.000655233 0.012077155 -0.003829069 0.004753746 0.010029070 -0.005874906 0.004230515 0.013614841 0.001605173 0.001238471 -0.012695735 0.003702214 0.005780016 -0.010256844 0.007005099 0.005942173 -0.014807159 0.146547354 0.052840249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2105.32436956703 -2105.32438430691 -0.000014739875 -2105.32437905838 0.000005248529 -2105.32438459172 -0.000005533339 -2105.32438475537 -0.000000163658 -2105.32438481475 -0.000000059375 -2105.32438483270 -0.000000017948 -2105.32438483562 -0.000000002919 -2105.32438483586 -0.000000000243 -2105.32438483586 0.000000000005 -2105.32438483595 -0.000000000093 -2105.32438484 11 2.098259669842e+03 -8.973604015786e+03 2.771221732596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -88.337222 -88.331040 -88.276865 -18.828196 -18.825356 -18.821131 -18.819708 -18.814203 -18.809333 -18.808242 -18.804747 -18.802589 -9.995384 -9.989998 -9.982463 -9.977064 -9.974733 -9.972845 -7.927989 -7.921922 -7.869269 -5.947783 -5.946668 -5.944893 -5.941914 -5.940296 -5.938883 -5.889586 -5.888806 -5.882807 -1.022436 -1.016811 -1.008575 -0.952982 -0.945230 -0.937717 -0.926758 -0.921781 -0.917546 -0.756905 -0.748495 -0.736297 -0.680779 -0.654986 -0.626759 -0.609891 -0.583534 -0.567895 -0.506291 -0.496943 -0.485967 -0.475343 -0.466479 -0.466314 -0.457205 -0.449669 -0.443268 -0.438475 -0.429953 -0.424643 -0.421598 -0.415036 -0.407655 -0.401013 -0.395874 -0.384820 -0.368138 -0.355554 -0.342023 -0.337609 -0.299247 -0.297153 -0.292719 -0.291305 -0.288230 -0.284762 -0.281328 -0.280964 -0.275629 -0.272812 -0.271585 -0.263601 -0.261357 -0.247502 -0.151462 -0.142845 -0.142401 -0.112230 -0.087884 -0.081564 -0.035936 -0.034453 -0.033728 -0.013790 -0.007766 0.010347 0.047735 0.055267 0.077281 0.089512 0.090871 0.097918 0.110042 0.121918 0.132935 0.134912 0.137288 0.145289 0.148464 0.154500 0.164275 0.189150 0.194295 0.200051 0.211584 0.224127 0.225830 0.233863 0.249821 0.256907 0.264075 0.276443 0.302560 0.312046 0.333939 0.346366 0.351151 0.364684 0.381092 0.387465 0.410399 0.420179 0.426422 0.439376 0.443989 0.462629 0.476488 0.492026 0.504281 0.518190 0.550843 0.559209 0.583017 0.592581 0.603208 0.619098 0.631912 0.635613 0.640042 0.655150 0.658843 0.668041 0.689313 0.691318 0.702184 0.727680 0.736782 0.762204 0.764451 0.781541 0.795804 0.811653 0.826176 0.832948 0.844007 0.849291 0.863534 0.869457 0.899373 0.916010 0.920050 0.925963 0.941386 0.977243 0.980778 1.010277 1.024804 1.030773 1.044441 1.062292 1.077520 1.090339 1.117214 1.142451 1.194588 1.216775 1.246672 1.272113 1.294404 1.349154 1.393961 1.412266 1.437782 1.499823 1.582447 1.644430 1.666100 1.705185 4.982052 4.990760 5.004179 5.009844 5.024470 5.040636 5.049159 5.070387 5.085228 7.162458 7.191906 7.218130 22.392310 22.492781 22.501879 22.519405 22.571749 22.616675 41.348112 41.361533 41.368634 41.373006 41.380619 41.444172 41.450086 41.473590 41.499537 191.365748 191.404592 191.432628 121.098438 121.098386 121.097133 29.118757 29.118029 29.118378 29.118260 29.118157 29.118933 29.118420 29.119285 29.118394 15.958333 15.956861 15.958105 15.957497 15.952978 15.953370 18.407327 18.407220 18.404466 17.470217 17.475372 17.477166 17.469587 17.475482 17.477446 17.468432 17.472290 17.478480 2.577545 2.572452 2.467079 2.638737 2.658319 2.705288 2.786876 2.872423 2.873083 1.957677 1.943343 1.926908 1.745825 2.659840 2.486435 2.574203 2.139345 1.641187 1.808228 1.801790 1.562132 1.762740 1.740696 1.762517 1.930289 1.884330 1.895250 1.555708 1.393300 1.631395 1.680355 1.668936 1.517686 1.946037 1.989146 1.642831 2.214429 1.970179 2.345903 2.082149 2.300012 2.356687 2.252236 2.213405 2.282270 2.276183 2.268174 2.326817 2.333549 2.353527 2.397178 2.418973 2.394750 2.362283 3.219935 3.311532 3.070962 3.325890 3.030002 3.053110 2.626191 2.706927 2.757458 2.891908 2.919638 2.274422 2.085263 1.995223 1.419121 1.366877 1.466044 1.527136 1.174167 1.664657 1.498034 1.459648 1.316167 1.670639 1.334473 1.541193 1.489360 1.777053 1.551442 1.660343 2.239859 1.501014 1.469994 1.618410 1.676190 1.324150 1.549240 2.108285 2.257704 1.643849 2.184271 2.122561 2.372184 2.496946 1.994698 2.192420 2.200284 2.477775 2.462174 2.472230 2.449406 2.545721 2.420871 2.785356 2.383556 2.520375 2.663433 2.652478 2.499762 2.575002 2.581844 2.527076 2.499305 2.636902 2.601472 2.459585 2.669668 2.635349 2.680900 2.571422 2.661959 2.634952 2.735299 2.686278 2.697102 2.767492 2.670607 2.829709 2.884352 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 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 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 0.74142 1.22676 0.98441 1.00091 1.22628 0.72838 1.79347 1.79222 1.79724 0.21042 0.21119 0.21006 0.64073 0.61607 0.68714 0.30883 0.40692 0.46398 0.74109 1.22730 0.97816 1.00534 1.16961 0.52649 1.79582 1.79633 1.79743 0.20819 0.21026 0.20916 0.69517 0.67458 0.70435 0.24917 0.51603 0.42769 0.74110 1.22730 0.97814 1.00536 1.17511 0.51340 1.79603 1.79664 1.79671 0.20817 0.21034 0.20917 0.69794 0.67845 0.69471 0.26080 0.53782 0.40925 1.13273 0.85897 0.97299 0.94584 1.30882 0.91877 1.07197 0.50836 0.30871 0.36382 1.13271 0.85900 0.97077 0.94763 1.17208 1.01512 1.11460 0.45676 0.31840 0.42250 1.13272 0.85900 0.97165 0.94517 1.14732 0.89294 1.25862 0.41320 0.27721 0.47226 1.13268 0.85909 0.96466 0.94816 1.31480 0.92244 1.07281 0.50990 0.26165 0.41882 1.13288 0.85885 0.98773 1.01699 0.98186 1.13121 1.13858 0.35202 0.45098 0.44953 1.13290 0.85883 0.98687 1.01741 0.94324 1.11687 1.19073 0.33907 0.43943 0.45841 1.13282 0.85899 0.97166 1.02502 0.90817 1.18754 1.17680 0.34411 0.50034 0.47791 1.13291 0.85883 0.98665 1.01684 0.90833 1.16254 1.17886 0.31917 0.46904 0.44985 1.13283 0.85896 0.97411 1.02377 0.95004 1.18622 1.13250 0.35180 0.50479 0.44704 1.17447 0.81386 0.74997 0.56710 0.88168 0.91547 0.75224 0.03061 0.20522 0.04415 1.17449 0.81398 0.75257 0.54627 0.88837 0.69808 0.95277 0.01560 0.01885 0.18661 1.17439 0.81414 0.74519 0.63934 0.83071 0.85486 0.91247 0.10342 0.12961 0.12292 1.17444 0.81413 0.75102 0.63505 0.91702 0.74524 0.92094 0.13868 0.07896 0.15992 1.17432 0.81418 0.74045 0.82203 1.00093 0.94910 0.73492 0.21459 0.19872 0.09555 1.17431 0.81415 0.73964 0.83298 1.00801 0.88669 0.79276 0.21850 0.17121 0.11521 0.50178 0.20578 0.50860 0.23204 0.50242 0.20418 0.50539 0.25341 0.50906 0.22338 0.50691 0.24283 0.50049 0.21636 0.49874 0.20258 0.49326 0.17551 0.50034 0.22200 0.49898 0.20649 0.48888 0.15394 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 S S S O O O O O O O O O C C C C C C H H H H H H H H H H H H 0.953573 1.067833 1.063558 -0.390985 -0.409573 -0.370106 -0.405024 -0.500638 -0.483764 -0.583358 -0.483017 -0.562060 -0.134794 -0.047603 -0.327051 -0.335400 -0.744786 -0.753459 0.292447 0.259367 0.293398 0.241203 0.267560 0.250257 0.283156 0.298677 0.331229 0.277655 0.294528 0.357177 0.00000 9.15793726e-01 -8.93241268e-01 -1.79245552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3277 -2.2704 -0.4556 3.2834 -151.1486 -125.3899 -131.3711 5.0702 15.8383 -1.8845 -15.1788 10.5800 4.5987 5.0702 15.8383 -1.8845 60.0022 -117.8871 56.0627 56.2118 2.1111 14.4070 10.8455 11.6483 -13.9054 -52.3806 -3830.5497 -3944.5712 -811.6342 166.1370 375.6974 197.3124 165.6716 198.9616 237.4508 -1308.9018 -719.8974 -756.5050 104.2554 151.9859 32.3562 0 -2105.3243848 4.491E-9 3.427E-5 -11.2850352,7.8659812,3.419054,3.7695732,11.7753765,-1.4010635 C01 [X(C6H12O9S3)] 0.9157937 -0.8932413 -0.1792456 @ 0.000045759 0.000025650 0.000046430 -0.000044291 -0.000055906 -0.000130790 -0.000049854 -0.000017385 0.000059325 0.000016574 -0.000036586 0.000005356 -0.000069826 -0.000004925 -0.000059239 -0.000035975 0.000029199 -0.000006578 0.000019992 0.000007055 -0.000009822 -0.000009654 0.000021844 0.000019190 -0.000024510 -0.000036610 0.000016146 0.000078461 0.000019127 0.000044070 0.000040224 0.000018751 -0.000021171 -0.000035826 -0.000023304 -0.000017600 0.000004857 0.000002571 -0.000055580 0.000065232 0.000009810 0.000000432 0.000046435 -0.000047084 0.000056072 -0.000020238 -0.000019589 0.000056083 -0.000003977 0.000039453 0.000102605 0.000007815 0.000043430 -0.000068568 -0.000008477 0.000016143 0.000020296 -0.000009168 -0.000015690 -0.000007705 0.000000587 -0.000001036 -0.000002362 -0.000031913 0.000026072 0.000000393 -0.000002430 0.000005877 -0.000014811 0.000011605 0.000011038 -0.000009042 -0.000004001 0.000002469 -0.000011568 0.000009767 0.000011434 -0.000011149 -0.000015147 -0.000025552 -0.000003381 -0.000003160 -0.000002873 -0.000000193 -0.000005774 -0.000003936 0.000003177 0.000026911 0.000000554 -0.000000017 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,10,11,12,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,16.3/rA:30S3SSOOOOO1O1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s2;s2;s3;s3;s4;s5s13;s6s13;s7s14;s2;s3;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000249144 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H12O9S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.25379999999996 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,10,11,12,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,16.3/rA:30S3SSOOOOO1O1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s2;s2;s3;s3;s4;s5s13;s6s13;s7s14;s2;s3;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9136.inp" -scrdir="/scratch/" chk=000249144-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 000249144 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 32 32 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000236 0.000065 0.081018 0.030741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.900156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1998.7982576300 228 516 228 84 84 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 30 30 30 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 0 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,10,11,12,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,16.3/rA:30S3SSOOOOO1O1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s2;s2;s3;s3;s4;s5s13;s6s13;s7s14;s2;s3;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.929723 0.000000 5.992743 4.820693 0.000000 1.875804 4.370840 4.644335 0.000000 1.908431 5.865449 5.155356 2.638124 0.000000 4.353619 1.894904 5.333284 3.058390 4.625944 0.000000 5.008247 5.104383 1.882996 4.139050 3.712514 5.132008 0.000000 1.602946 6.053414 7.130420 2.862852 2.763440 4.250957 6.069278 0.000000 7.174424 1.609139 6.321285 5.746627 7.191216 2.839934 6.603434 7.017129 0.000000 6.048791 1.631695 3.771070 4.587853 5.477503 2.854879 3.932858 6.372245 2.805688 0.000000 6.988286 6.368751 1.611491 5.789798 6.142882 6.872936 2.872558 8.296186 7.850301 5.343417 0.000000 5.370628 3.923230 1.630241 3.714794 5.049257 4.333962 2.859783 6.461393 5.467176 3.414897 2.783858 0.000000 2.740311 3.496446 3.860678 1.483319 2.476232 2.480759 3.155124 3.427418 4.937124 3.343096 5.236919 3.225486 0.000000 2.798380 4.745095 3.828885 2.432872 1.479637 3.884250 2.439297 3.665048 6.165689 4.138888 4.997410 3.808399 1.553669 0.000000 3.459047 2.825064 4.913880 2.520277 3.310444 1.474011 4.223408 3.429074 3.940804 2.989092 6.432845 4.258886 1.536282 2.605832 0.000000 3.711650 5.449203 2.879741 3.174948 2.472246 4.959140 1.480319 4.928728 6.990495 4.620870 3.701080 3.260473 2.567769 1.544196 3.899564 0.000000 6.195768 1.901532 4.631218 4.381370 6.458380 2.868921 5.462518 6.622239 2.887430 2.901737 5.944138 3.293006 3.991890 5.369368 3.918774 5.721271 0.000000 7.173059 4.534308 1.895352 5.805660 6.146086 5.546487 2.750506 8.036835 5.758112 3.120631 2.911419 2.911221 4.669799 4.689176 5.228293 4.124408 4.788981 0.000000 3.644311 3.060420 2.974751 2.040206 3.364886 2.635829 2.775047 4.469501 4.638200 2.785326 4.409946 2.162915 1.106230 2.177632 2.175613 2.582582 3.247277 3.830829 0.000000 3.627774 4.763556 4.126866 3.369883 2.073824 4.070191 2.541391 4.153813 6.052314 3.936117 5.363252 4.359123 2.203094 1.105711 2.686808 2.173414 5.724705 4.557044 2.762571 0.000000 3.116205 3.708178 5.901507 2.742970 3.230344 2.040309 5.037265 2.618954 4.573609 4.031736 7.368725 5.241343 2.212667 3.022100 1.104503 4.483147 4.785268 6.285869 3.099827 3.096696 0.000000 4.273787 2.841317 4.845810 3.457873 3.661056 2.129154 4.022996 4.211803 3.835055 2.543044 6.403794 4.499496 2.174236 2.766436 1.108208 4.003780 4.296541 4.799841 2.614474 2.405070 1.806043 0.000000 4.083083 6.494344 3.638647 3.992157 2.609356 5.938039 2.080447 5.305062 8.006194 5.590515 4.126658 4.257380 3.511532 2.191776 4.762057 1.103115 6.824133 4.822779 3.667921 2.603788 5.203481 4.796373 0.000000 3.591048 5.570874 2.840551 2.852095 2.899119 5.051822 2.153561 5.006615 7.162586 4.961514 3.473913 2.856688 2.706804 2.199947 4.214219 1.107595 5.479064 4.447866 2.544615 3.092038 4.800999 4.553539 1.803456 0.000000 7.274612 2.442216 4.988559 5.447693 7.446801 3.819101 6.052868 7.708206 3.016569 3.262406 6.194692 3.788440 4.980832 6.274572 4.874955 6.508143 1.099362 4.874124 4.155832 6.551723 5.773648 5.101292 7.601911 6.282275 0.000000 6.074662 2.434254 5.501132 4.336371 6.646812 2.816439 6.207388 6.369797 3.117115 3.751374 6.782211 4.042073 4.250933 5.749541 4.070321 6.244134 1.097990 5.826420 3.706426 6.193726 4.740393 4.651136 7.337488 5.920057 1.831188 0.000000 5.672253 2.439971 3.699550 3.804657 5.851059 3.106663 4.630467 6.345019 3.765615 2.922680 4.951516 2.245647 3.461089 4.725938 3.807217 4.858145 1.100350 4.186460 2.548958 5.201543 4.740694 4.229077 5.954930 4.517154 1.833908 1.836480 0.000000 8.038250 4.928641 2.433826 6.549540 7.136854 6.169564 3.724663 8.932014 6.031513 3.678249 3.063667 3.246868 5.517310 5.682367 6.057714 5.052050 4.904853 1.099062 4.573663 5.621365 7.144692 5.685022 5.761180 5.220437 4.761091 5.981174 4.352026 0.000000 7.511045 5.366558 2.431047 6.351529 6.243777 6.247687 2.716284 8.373370 6.547386 3.830723 3.123063 3.766500 5.150989 4.847805 5.718138 4.194024 5.812383 1.097893 4.467618 4.554356 6.709652 5.163806 4.671841 4.704286 5.936670 6.829744 5.206596 1.829122 0.000000 6.767511 3.553587 2.425877 5.363457 5.820507 4.641802 2.932018 7.451499 4.727958 2.055646 3.779513 2.942286 4.113929 4.342579 4.401864 4.152299 4.112339 1.101801 3.334936 4.121745 5.470732 3.901716 4.968935 4.545998 4.254028 5.136455 3.683624 1.838516 1.841644 0.000000 C6H12O9S3 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 0 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,10,11,12,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,16.3/rA:30S3SSOOOOO1O1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s2;s2;s3;s3;s4;s5s13;s6s13;s7s14;s2;s3;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3189704 0.2661996 0.1659927 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= 10440 NPrTT= 51132 LenC2= 8977 LenP2D= 27293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.63D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2104.08137683142 -2104.33217128511 -0.250794453692 -2100.67940283555 3.652768449554 -2104.25950044969 -3.580097614136 -2104.86090643487 -0.601405985182 -2104.91049283170 -0.049586396823 -2105.11018392709 -0.199691095392 -2105.22640203829 -0.116218111203 -2105.30951699483 -0.083114956536 -2105.31903990229 -0.009522907469 -2105.32351701221 -0.004477109920 -2105.32404528538 -0.000528273165 -2105.32421774318 -0.000172457801 -2105.32427261201 -0.000054868826 -2105.32428054515 -0.000007933138 -2105.32436419737 -0.000083652224 -2105.32435740636 0.000006791013 -2105.32436480917 -0.000007402812 -2105.32436429222 0.000000516952 -2105.32436489612 -0.000000603904 -2105.32436492011 -0.000000023992 -2105.32436492289 -0.000000002780 -2105.32436492312 -0.000000000227 -2105.32436492328 -0.000000000165 -2105.32436492328 0.000000000007 -2105.32436492 25 2.098259813422e+03 -8.973604479750e+03 2.771222043775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788169. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.30D-14 1.08D-09 XBig12= 5.97D+02 6.80D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.30D-14 1.08D-09 XBig12= 6.14D+02 3.45D+00. 90 vectors produced by pass 2 Test12= 1.30D-14 1.08D-09 XBig12= 2.48D+00 1.60D-01. 90 vectors produced by pass 3 Test12= 1.30D-14 1.08D-09 XBig12= 3.29D-03 1.18D-02. 83 vectors produced by pass 4 Test12= 1.30D-14 1.08D-09 XBig12= 1.60D-06 1.03D-04. 14 vectors produced by pass 5 Test12= 1.30D-14 1.08D-09 XBig12= 7.37D-11 8.15D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.08D-09 XBig12= 1.50D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.479 -5.783 176.629 2.310 5.325 130.545 475.463 -64.594 429.265 18.257 33.277 329.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2210.700S Sun Feb 4 01:03:27 2018 -88.33722 -88.33104 -88.27687 -18.82819 -18.82535 -18.82113 -18.81971 -18.81421 -18.80934 -18.80823 -18.80472 -18.80258 -9.99538 -9.99000 -9.98247 -9.97706 -9.97473 -9.97284 -7.92798 -7.92192 -7.86928 -5.94778 -5.94666 -5.94489 -5.94191 -5.94029 -5.93888 -5.88960 -5.88881 -5.88281 -1.02244 -1.01680 -1.00858 -0.95298 -0.94523 -0.93771 -0.92676 -0.92178 -0.91754 -0.75690 -0.74849 -0.73630 -0.68078 -0.65499 -0.62676 -0.60989 -0.58353 -0.56790 -0.50629 -0.49694 -0.48597 -0.47534 -0.46648 -0.46631 -0.45720 -0.44967 -0.44327 -0.43848 -0.42995 -0.42464 -0.42160 -0.41504 -0.40765 -0.40101 -0.39587 -0.38482 -0.36814 -0.35555 -0.34202 -0.33761 -0.29925 -0.29715 -0.29272 -0.29130 -0.28822 -0.28476 -0.28132 -0.28096 -0.27562 -0.27281 -0.27158 -0.26360 -0.26135 -0.24750 -0.15146 -0.14284 -0.14240 -0.11223 -0.08788 -0.08156 -0.03593 -0.03444 -0.03372 -0.01379 -0.00776 0.01035 0.04773 0.05527 0.07728 0.08951 0.09087 0.09793 0.11004 0.12191 0.13293 0.13491 0.13727 0.14529 0.14846 0.15450 0.16427 0.18914 0.19428 0.20005 0.21158 0.22413 0.22583 0.23386 0.24981 0.25690 0.26408 0.27644 0.30257 0.31203 0.33395 0.34637 0.35114 0.36466 0.38108 0.38749 0.41040 0.42017 0.42644 0.43938 0.44398 0.46262 0.47652 0.49204 0.50430 0.51816 0.55085 0.55922 0.58302 0.59259 0.60320 0.61910 0.63191 0.63563 0.64003 0.65517 0.65885 0.66805 0.68933 0.69132 0.70221 0.72770 0.73679 0.76222 0.76445 0.78155 0.79581 0.81164 0.82618 0.83296 0.84401 0.84927 0.86352 0.86945 0.89937 0.91602 0.92005 0.92596 0.94138 0.97725 0.98077 1.01029 1.02480 1.03078 1.04443 1.06230 1.07751 1.09033 1.11722 1.14245 1.19458 1.21679 1.24667 1.27211 1.29438 1.34915 1.39396 1.41226 1.43779 1.49983 1.58245 1.64443 1.66609 1.70517 4.98209 4.99075 5.00418 5.00985 5.02447 5.04062 5.04915 5.07042 5.08528 7.16243 7.19191 7.21814 22.39231 22.49279 22.50187 22.51940 22.57175 22.61667 41.34811 41.36155 41.36863 41.37301 41.38063 41.44418 41.45009 41.47360 41.49954 191.36574 191.40460 191.43263 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 S S S O O O O O O O O O C C C C C C H H H H H H H H H H H H 0.953424 1.067873 1.063547 -0.390903 -0.409500 -0.370063 -0.405047 -0.500574 -0.483770 -0.583357 -0.483061 -0.562033 -0.134894 -0.047621 -0.327162 -0.335247 -0.744838 -0.753516 0.292461 0.259367 0.293409 0.241246 0.267537 0.250224 0.283170 0.298690 0.331245 0.277683 0.294535 0.357176 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 S S S O O O O O O O O O C C C C C C 0.953424 1.067873 1.063547 -0.390903 -0.409500 -0.370063 -0.405047 -0.500574 -0.483770 -0.583357 -0.483061 -0.562033 0.157567 0.211746 0.207493 0.182514 0.168267 0.175877 0.00000 1.08921334e+00 -6.67607018e-01 1.91504625e-01 2.13479063e+02 -5.78291694e+00 1.76629287e+02 2.31031228e+00 5.32522567e+00 1.30545201e+02 -8.2984 -0.0027 -0.0015 -0.0004 0.9064 4.7217 24.5858 39.5474 58.1456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6160 39.4926 58.1329 64.0878 71.6404 76.0376 81.7760 98.1080 125.1744 150.4108 162.7102 172.6252 178.0522 186.2014 196.3151 208.6743 222.7979 230.5377 244.2661 255.3884 270.3459 285.6948 318.8656 337.9312 343.5795 354.7823 369.4255 393.9521 426.5558 455.3548 464.2190 467.5865 519.5928 530.1552 547.0785 583.2636 596.6482 701.8707 799.4985 824.7276 831.1815 864.5080 912.5159 920.4380 923.8291 925.6350 930.2414 942.1222 987.4605 999.0358 1004.6669 1048.4359 1050.4272 1056.0818 1063.9948 1106.0427 1194.1288 1224.0470 1231.1012 1282.9049 1300.1226 1323.2203 1329.1175 1330.6234 1353.4766 1376.7437 1409.5889 1416.0776 1418.4977 1426.2590 1434.9297 1444.7491 2993.3168 3000.6911 3003.9124 3011.2511 3017.2302 3035.2608 3075.9637 3086.9610 3153.3217 3163.3949 3186.6951 3187.7779 6.3981 7.6990 8.7838 9.6334 6.6208 8.1413 8.9526 6.9838 8.6400 3.7992 4.1071 1.4156 5.2300 3.7410 3.6278 4.2635 1.9259 2.0960 4.7121 4.1815 5.3083 5.9986 10.7033 9.9545 8.8916 11.1697 3.3848 6.2035 7.1482 6.0122 6.7961 6.1363 8.8450 4.9793 8.7346 9.1356 9.0885 4.4795 4.1288 11.4616 12.3503 3.4172 7.1154 6.4426 4.2164 3.6364 4.3533 11.1642 1.5402 1.7737 1.3467 1.8742 1.9754 3.2252 1.9076 2.6767 1.1404 1.1484 1.2388 1.2267 1.2354 1.1286 1.1339 1.1816 1.2450 1.3180 1.0484 1.0438 1.0811 1.0534 1.0534 1.0767 1.0609 1.0611 1.0284 1.0800 1.0295 1.0844 1.1025 1.1046 1.1060 1.1084 1.1077 1.1076 0.0021 0.0071 0.0175 0.0233 0.0200 0.0277 0.0353 0.0396 0.0798 0.0506 0.0641 0.0249 0.0977 0.0764 0.0824 0.1094 0.0563 0.0656 0.1657 0.1607 0.2286 0.2885 0.6412 0.6698 0.6184 0.8284 0.2722 0.5673 0.7663 0.7345 0.8629 0.7905 1.4069 0.8246 1.5403 1.8311 1.9062 1.3002 1.5549 4.5932 5.0271 1.5047 3.4908 3.2159 2.1202 1.8357 2.2195 5.8384 0.8849 1.0430 0.8009 1.2138 1.2842 2.1194 1.2724 1.9293 0.9581 1.0138 1.1062 1.1896 1.2304 1.1642 1.1802 1.2327 1.3437 1.4719 1.2273 1.2333 1.2816 1.2625 1.2780 1.3241 5.6006 5.6295 5.4675 5.7701 5.5222 5.8861 6.1458 6.2018 6.4797 6.5353 6.6277 6.6313 1.7176 1.3585 0.2836 1.2200 17.0759 3.7673 0.9105 6.4759 3.1860 6.7082 10.0577 1.7767 4.7226 2.6328 2.4395 0.7627 9.0922 9.1647 3.0946 0.7864 0.2308 8.1973 17.2250 21.0459 20.9384 22.7031 19.7962 29.1203 11.2152 43.4843 32.5469 103.6461 65.0309 14.9117 27.7843 21.6438 41.7510 5.8650 38.2851 22.1397 92.9622 9.9509 28.6282 61.7391 48.8400 74.6043 212.0943 15.8234 23.0722 14.2408 19.2865 88.7920 62.3671 17.8775 23.4260 2.2841 2.4444 1.7331 5.2180 11.1986 0.3287 5.1613 8.1774 28.1095 16.4563 7.6585 6.3440 2.5789 33.3322 20.4601 10.8523 14.7102 5.8302 10.0033 30.3194 35.1553 23.1368 6.2666 9.7880 4.2386 30.3391 16.2931 1.8892 0.6306 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