Gaussian 09 GINC-KIMIK2070 CBGUSER 000225967 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 132.1393 0 1 AuxInfo=1/0/N:4,5,6,8,9,7,3,2,1/E:(1,2,3)/CRV:5.3,8.1/rA:23SO1CCCCCCC3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s7;s2s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17798.inp" -scrdir="/scratch/" chk=000225967.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 000225967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 3 7 9 4 5 6 10 11 12 13 14 15 16 17 18 8 19 20 9 21 22 23 1.8618 1.8245 1.2099 1.521 1.524 1.5209 1.0983 1.0978 1.0972 1.0986 1.0984 1.0975 1.0964 1.098 1.0984 1.5191 1.1063 1.1073 1.5127 1.1145 1.1128 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 1 8 8 19 7 7 7 9 9 21 2 2 8 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 4 5 6 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 8 23 23 104.9177 108.5883 102.6558 108.7298 112.0928 112.1443 112.0973 112.0 111.1644 112.5073 106.9739 107.0647 106.7982 112.267 112.3301 110.9619 107.1352 106.9214 106.8998 112.5984 111.1207 112.0292 106.7077 107.1772 106.8653 106.5312 110.0836 110.9504 111.352 111.1736 106.8025 112.1473 110.6816 110.7413 108.8618 109.4321 104.6959 123.6244 121.5704 114.8046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 1 19 19 19 20 20 20 7 7 21 21 22 22 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 8 19 20 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 21 22 9 21 22 9 21 22 2 23 2 23 2 23 63.2916 -177.8788 -58.9814 -161.4183 77.7242 -40.2818 55.6907 175.2985 -64.9736 -57.0139 62.5938 -177.6782 175.8644 -64.5279 55.2001 60.8062 -60.015 -179.6119 177.1489 56.3277 -63.2692 -55.7042 -176.5254 63.8777 67.4678 -172.8886 -53.4291 -52.6235 67.0201 -173.5204 -179.7428 -60.0992 59.3603 176.9173 55.1324 -60.5201 -63.0412 175.1739 59.5213 55.9235 -65.8614 178.4861 -4.1341 176.1345 118.6855 -61.0458 -127.4358 52.8329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 3741 NPrTT= 17996 LenC2= 3561 LenP2D= 12007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.11D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00142 0.00273 0.00466 0.00504 0.00549 0.00601 0.03457 0.04000 0.04830 0.05145 0.05194 0.05487 0.05529 0.05557 0.05628 0.05718 0.05741 0.05767 0.06121 0.06946 0.09622 0.10883 0.13284 0.13477 0.14287 0.15509 0.15959 0.15985 0.16000 0.16002 0.16018 0.16035 0.16116 0.16132 0.16268 0.17180 0.19501 0.21597 0.21889 0.22146 0.24621 0.29695 0.29917 0.30273 0.30488 0.31842 0.31986 0.32286 0.32812 0.32972 0.33345 0.33573 0.33838 0.33872 0.33886 0.33924 0.33971 0.34019 0.34216 0.34722 0.35708 0.90147 RFO step: Lambda=-2.42454761D-09. 1 2 3 0.00120240 0.00000108 0.00000000 0.00000068 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.66671 3.57284 2.37008 2.91575 2.91988 2.91533 2.08594 2.09397 2.08768 2.08767 2.08774 2.09134 2.08766 2.09395 2.08590 2.90020 2.08236 2.08226 2.87057 2.10013 2.10021 2.11954 1.79246 1.91724 1.80728 1.91852 1.93528 1.94603 1.93474 1.93669 1.91476 1.95122 1.89192 1.89191 1.87537 1.94101 1.94162 1.91178 1.89135 1.88842 1.88809 1.95172 1.91437 1.93691 1.87425 1.89241 1.89216 1.88236 1.91286 1.91416 1.92712 1.92890 1.89843 1.98821 1.93855 1.93705 1.88034 1.88011 1.83163 2.18182 2.10601 1.99535 1.08503 -3.13031 -1.06249 3.11548 1.01682 -1.06614 0.98671 3.07682 -1.12770 -1.00033 1.08977 -3.11475 3.11796 -1.07513 1.00354 1.05846 -1.05164 -3.13816 3.11378 1.00367 -1.08285 -0.99808 -3.10819 1.08847 1.13882 -3.06704 -0.97675 -0.99169 1.08564 -3.10725 3.12629 -1.07956 1.01073 -3.14011 1.01606 -1.01454 -1.05045 3.10571 1.07511 1.05080 -1.07622 -3.10682 0.00068 3.14156 2.15954 -0.98276 -2.15607 0.98481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00005 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00084 0.00083 0.00085 0.00220 0.00213 0.00215 0.00034 0.00034 0.00036 0.00033 0.00033 0.00035 0.00030 0.00030 0.00032 0.00016 0.00015 0.00017 0.00013 0.00013 0.00014 0.00016 0.00016 0.00018 0.00000 0.00002 0.00001 0.00004 0.00006 0.00005 0.00003 0.00005 0.00004 -0.00018 -0.00015 -0.00015 -0.00012 -0.00010 -0.00010 -0.00011 -0.00008 -0.00008 -0.00015 -0.00009 -0.00020 -0.00014 -0.00019 -0.00013 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00048 -0.00048 -0.00050 -0.00014 -0.00014 -0.00015 -0.00023 -0.00022 -0.00023 -0.00020 -0.00019 -0.00020 -0.00021 -0.00020 -0.00021 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00013 -0.00012 -0.00013 0.00009 0.00006 0.00007 0.00009 0.00006 0.00007 0.00010 0.00007 0.00008 0.00008 0.00006 0.00009 0.00008 0.00008 0.00007 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00005 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00036 0.00034 0.00036 0.00206 0.00199 0.00200 0.00011 0.00012 0.00013 0.00013 0.00014 0.00015 0.00009 0.00010 0.00011 0.00007 0.00006 0.00008 0.00004 0.00003 0.00006 0.00008 0.00007 0.00010 -0.00010 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00010 -0.00007 -0.00009 -0.00009 -0.00009 -0.00008 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00007 -0.00003 -0.00011 -0.00007 -0.00010 -0.00006 3.66673 3.57286 2.37008 2.91576 2.91987 2.91534 2.08593 2.09397 2.08769 2.08767 2.08775 2.09134 2.08765 2.09396 2.08591 2.90018 2.08235 2.08226 2.87058 2.10013 2.10021 2.11954 1.79239 1.91722 1.80727 1.91850 1.93528 1.94605 1.93476 1.93667 1.91478 1.95124 1.89192 1.89189 1.87536 1.94102 1.94162 1.91178 1.89135 1.88844 1.88807 1.95172 1.91437 1.93690 1.87427 1.89241 1.89215 1.88236 1.91287 1.91410 1.92717 1.92888 1.89844 1.98821 1.93851 1.93708 1.88037 1.88010 1.83162 2.18183 2.10601 1.99534 1.08539 -3.12996 -1.06213 3.11754 1.01881 -1.06414 0.98683 3.07693 -1.12757 -1.00020 1.08991 -3.11460 3.11805 -1.07503 1.00365 1.05853 -1.05158 -3.13808 3.11381 1.00371 -1.08279 -0.99801 -3.10811 1.08857 1.13872 -3.06711 -0.97683 -0.99176 1.08560 -3.10731 3.12619 -1.07964 1.01064 -3.14019 1.01597 -1.01461 -1.05049 3.10568 1.07509 1.05079 -1.07623 -3.10681 0.00061 3.14153 2.15943 -0.98283 -2.15618 0.98475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.004828 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.072669e-09 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 3 7 9 4 5 6 10 11 12 13 14 15 16 17 18 8 19 20 9 21 22 23 1.9403 1.8907 1.2542 1.5429 1.5451 1.5427 1.1038 1.1081 1.1048 1.1047 1.1048 1.1067 1.1047 1.1081 1.1038 1.5347 1.1019 1.1019 1.519 1.1113 1.1114 1.1216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 3 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 1 8 8 19 7 7 7 9 9 21 2 2 8 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 4 5 6 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 8 23 23 102.7004 109.8497 103.5495 109.9229 110.8836 111.499 110.8523 110.9639 109.7076 111.7965 108.3989 108.3984 107.4508 111.2119 111.2468 109.5371 108.3662 108.1987 108.1794 111.8252 109.6853 110.9766 107.3867 108.4273 108.4129 107.8514 109.5986 109.6732 110.416 110.518 108.772 113.916 111.0709 110.9848 107.7357 107.7224 104.9444 125.0093 120.6657 114.325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 1 19 19 19 20 20 20 7 7 21 21 22 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 4 5 6 8 19 20 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 21 22 9 21 22 9 21 22 2 23 2 23 2 62.1677 -179.3533 -60.8762 178.5037 58.2596 -61.0853 56.5346 176.2886 -64.6126 -57.3148 62.4392 -178.462 178.6458 -61.6002 57.4986 60.6455 -60.2545 -179.8034 178.4063 57.5063 -62.0427 -57.186 -178.086 62.365 65.2495 -175.7283 -55.9634 -56.8195 62.2027 -178.0324 179.1234 -61.8544 57.9106 -179.9148 58.2161 -58.1287 -60.1865 177.9444 61.5995 60.2064 -61.6627 -178.0075 0.0389 179.9983 123.7325 -56.3081 -123.5339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1393 AuxInfo=1/0/N:4,5,6,8,9,7,3,2,1/E:(1,2,3)/CRV:5.3,8.1/rA:23SO1CCCCCCC3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s7;s2s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.574327 0.000000 1.861827 5.548377 0.000000 2.754151 5.482272 1.521029 0.000000 2.651872 6.934319 1.524033 2.525849 0.000000 2.756442 5.597184 1.520879 2.523996 2.525792 0.000000 1.824513 2.785490 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74102 1.22739 0.97721 1.00880 1.06091 0.87380 1.78876 1.79609 1.81223 0.21248 0.21194 0.20926 0.57644 0.66305 0.87098 0.29096 0.54359 0.95526 1.13249 0.85920 0.97921 0.84142 1.35407 1.09874 0.93838 0.43293 0.19330 0.33754 1.17442 0.81405 0.71900 0.61354 0.82582 0.84656 0.88790 0.07696 0.03689 0.08297 1.17423 0.81427 0.72553 0.66736 0.92527 0.91220 0.88184 0.21954 0.19111 0.14541 1.17422 0.81427 0.72475 0.68735 0.87611 0.91062 0.93510 0.14369 0.20068 0.22854 1.17423 0.81428 0.72548 0.67252 0.92786 0.90651 0.88672 0.21850 0.18680 0.15540 1.17424 0.81425 0.71633 0.76474 0.82585 0.89958 0.95332 0.09474 0.12348 0.29458 1.17425 0.81417 0.72783 0.62617 0.86445 0.90583 0.92098 0.04239 0.15050 0.19669 1.17463 0.81398 0.80111 0.45138 0.96247 0.87919 0.65268 0.13874 0.04848 0.14685 0.51129 0.25228 0.51278 0.27143 0.51504 0.26608 0.51121 0.25251 0.51144 0.25401 0.51232 0.27066 0.51532 0.25072 0.51282 0.27302 0.51118 0.25200 0.50959 0.22152 0.50740 0.23494 0.49956 0.25160 0.50218 0.25626 0.51993 0.30105 -1.0756 0.9140 0.4128 1.4707 -63.4278 -66.6969 -63.2212 10.8832 0.9385 0.2110 1.0208 -2.2482 1.2274 10.8832 0.9385 0.2110 5.1083 -17.1975 6.9186 8.0114 27.8780 6.8115 13.0948 -5.4605 3.1487 -0.6778 -2080.6267 -402.5394 -260.0626 94.7068 8.2923 -22.9685 -2.5342 -7.4784 1.1868 -416.9886 -378.8553 -110.3244 -2.4805 -3.2935 -14.4343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1393 AuxInfo=1/0/N:4,5,6,8,9,7,3,2,1/E:(1,2,3)/CRV:5.3,8.1/rA:23SO1CCCCCCC3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s7;s2s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744101 0.000000 1.940337 5.730172 0.000000 2.859847 5.750730 1.542946 0.000000 2.749031 7.153035 1.545135 2.543191 0.000000 2.860935 5.720120 1.542726 2.550570 2.542532 0.000000 1.890665 2.885318 2.992089 3.361919 4.311210 3.347493 0.000000 2.776504 2.463030 4.360822 4.783181 5.492720 4.752377 1.534720 0.000000 4.197442 1.254193 5.551776 5.767416 6.830062 5.732163 2.559895 1.519043 0.000000 3.010242 6.086302 2.194956 1.103831 2.780804 3.513887 3.699353 4.923743 5.973000 0.000000 3.853799 6.635070 2.182114 1.108081 2.804783 2.807940 4.372499 5.839019 6.762687 1.793990 0.000000 3.098438 4.907808 2.206132 1.104755 3.516625 2.805943 2.924259 4.358587 5.102721 1.791286 1.783969 0.000000 2.910599 7.422954 2.200714 3.511616 1.104747 2.783869 4.582908 5.607209 6.996431 3.796298 3.821321 4.375843 0.000000 2.907156 7.438890 2.201183 2.787677 1.104785 3.511304 4.589158 5.623480 7.015244 2.568628 3.153644 3.806145 1.791691 0.000000 3.767873 7.909011 2.180802 2.798864 1.106689 2.800807 5.154339 6.445644 7.709328 3.140305 2.604576 3.818799 1.791341 1.791154 0.000000 3.106325 4.876686 2.206288 2.801091 3.516430 1.104742 2.914386 4.332473 5.069440 3.816307 3.152683 2.603066 3.805988 4.376306 3.817546 0.000000 3.854076 6.613889 2.181627 2.812485 2.798803 1.108073 4.364685 5.815875 6.736241 3.825016 2.614910 3.168010 3.140852 3.818114 2.600818 1.783218 0.000000 3.006722 6.026523 2.194908 3.513885 2.784882 1.103813 3.668045 4.862908 5.904375 4.363341 3.824354 3.817067 2.569645 3.797948 3.150999 1.791587 1.794128 0.000000 2.487276 2.857384 3.132482 3.647461 4.531384 2.945358 1.101937 2.179335 2.827484 4.256315 4.498038 3.137548 4.710740 5.043632 5.256927 2.269158 3.940498 3.183296 0.000000 2.488265 2.859340 3.160183 2.989690 4.557921 3.666870 1.101883 2.180588 2.829178 3.237425 3.981904 2.308084 5.062117 4.738541 5.287955 3.155544 4.529662 4.257617 1.791614 0.000000 2.944080 3.166228 4.668664 4.961896 5.637126 5.364644 2.194733 1.111343 2.138014 4.851539 6.062994 4.637729 5.807898 5.547972 6.638075 5.083174 6.406616 5.527994 3.107847 2.551296 0.000000 2.941958 3.165106 4.648043 5.375081 5.613978 4.905260 2.193674 1.111383 2.137868 5.570270 6.405815 5.092179 5.507515 5.804806 6.611478 4.591915 6.008622 4.761570 2.548123 3.107999 1.762750 0.000000 5.005170 2.065418 6.525809 6.791210 7.716699 6.750619 3.557715 2.229153 1.121614 6.913643 7.815038 6.168670 7.811465 7.834190 8.649467 6.131051 7.782698 6.834922 3.866900 3.868682 2.518986 2.519526 0.000000 2.7659821 0.5820318 0.5431764 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 17996 LenC2= 3539 LenP2D= 11824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.49D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -747.583233148637 -747.599589663279 -0.016356514642 -747.791391606076 -0.191801942798 -747.778641826355 0.012749779722 -747.847611549663 -0.068969723308 -747.852356149219 -0.004744599556 -747.852596274615 -0.000240125396 -747.852601650416 -0.000005375802 -747.852604000690 -0.000002350274 -747.852604153119 -0.000000152428 -747.852604138091 0.000000015028 -747.852604238575 -0.000000100484 -747.852604254248 -0.000000015673 -747.852604254832 -0.000000000584 -747.852604254842 -0.000000000010 -747.852604254834 0.000000000008 -747.852604255 16 7.454995670202e+02 -2.852264028460e+03 8.130637694544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.23190936e-01 3.59609721e-01 1.62425987e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001403981 0.031619012 0.000386022 0.010723064 -0.067687894 -0.009692213 0.000283018 -0.002832647 -0.000182630 -0.003204134 -0.005802571 0.010037727 -0.011687249 0.003205970 0.000391667 -0.004464028 -0.007161442 -0.009367922 0.005417645 -0.017041354 -0.004798397 0.003170006 0.006479222 0.001119474 -0.012732070 0.056773950 0.007277155 -0.000336170 0.004444307 0.001833012 -0.005415701 -0.004800753 -0.000742540 0.004081464 -0.002920394 -0.001553181 0.001658211 0.001510194 -0.004500900 0.002197340 0.002015327 0.004235049 -0.004021379 -0.005340324 0.000584031 0.005344509 -0.002498865 0.001627396 -0.005549128 -0.004367222 0.001740265 -0.000278450 0.004279281 -0.002215790 0.002009546 0.001015502 0.001882611 0.001457455 0.003450828 -0.000207307 0.001276775 -0.001296041 -0.001409261 0.001774520 -0.000981453 0.000997316 0.009698739 0.007937368 0.002558417 0.067687894 0.012392695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.862160256129 -747.862228882277 -0.000068626147 -747.862229328903 -0.000000446627 -747.862159974648 0.000069354256 -747.862159920699 0.000000053948 -747.862160037637 -0.000000116938 -747.862160213081 -0.000000175444 -747.862160230868 -0.000000017787 -747.862160231034 -0.000000000166 -747.862160231049 -0.000000000015 -747.862160231062 -0.000000000013 -747.862160231 11 7.449137348468e+02 -2.826386767447e+03 8.005013082305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -88.063565 -18.774557 -9.997488 -9.945834 -9.924244 -9.922554 -9.890107 -9.889327 -9.889150 -7.664550 -5.688056 -5.683322 -5.673434 -0.965637 -0.755085 -0.727619 -0.648955 -0.623342 -0.622479 -0.570803 -0.507164 -0.479752 -0.434846 -0.431223 -0.405452 -0.394299 -0.393795 -0.378236 -0.359563 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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 S O C C C C C C C H H H H H H H H H H H H H H 0.124370 -0.198117 -0.052633 -0.646961 -0.674417 -0.647534 -0.629520 -0.411944 -0.051028 0.232187 0.208260 0.223844 0.230921 0.230857 0.210772 0.222855 0.208828 0.232285 0.259865 0.260395 0.245105 0.245437 0.176174 0.00000 -4.88493038e-01 4.01462754e-01 -3.65354981e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2416 1.0204 -0.0093 1.6072 -63.7449 -66.8275 -63.5977 12.1536 0.3158 -0.2219 0.9785 -2.1042 1.1257 12.1536 0.3158 -0.2219 -2.2125 -19.4742 -0.5931 6.7562 31.0857 0.8776 11.9870 -5.9943 -0.2122 -0.5243 -2238.2377 -422.6392 -259.5300 119.8009 10.7000 -23.6759 -2.2890 6.1524 -2.4341 -442.4080 -401.7100 -113.2115 -2.2948 3.0551 -16.5716 0 -747.8621602 5.04E-9 5.883E-6 0.7274759,-1.5643902,0.8369143,9.0359385,0.2347671,-0.1649617 C01 [X(C7H14O1S1)] -0.488493 0.4014628 -0.0036535 @ -0.000001655 0.000002946 0.000004526 -0.000000343 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AuxInfo=1/0/N:4,5,6,8,9,7,3,2,1/E:(1,2,3)/CRV:5.3,8.1/rA:23SO1CCCCCCC3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s7;s2s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000225967 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1393 0 1 AuxInfo=1/0/N:4,5,6,8,9,7,3,2,1/E:(1,2,3)/CRV:5.3,8.1/rA:23SO1CCCCCCC3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s7;s2s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18671.inp" -scrdir="/scratch/" chk=000225967-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 000225967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000116 0.000034 0.114064 0.035858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.892291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.1095748219 126 284 126 40 40 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 23 23 23 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 0 132.1393 AuxInfo=1/0/N:4,5,6,8,9,7,3,2,1/E:(1,2,3)/CRV:5.3,8.1/rA:23SO1CCCCCCC3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s7;s2s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744100 0.000000 1.940337 5.730171 0.000000 2.859847 5.750730 1.542947 0.000000 2.749031 7.153034 1.545135 2.543191 0.000000 2.860935 5.720120 1.542726 2.550571 2.542532 0.000000 1.890665 2.885318 2.992089 3.361920 4.311210 3.347493 0.000000 2.776504 2.463030 4.360822 4.783182 5.492720 4.752377 1.534720 0.000000 4.197442 1.254192 5.551776 5.767416 6.830061 5.732163 2.559895 1.519042 0.000000 3.010242 6.086302 2.194957 1.103831 2.780804 3.513888 3.699353 4.923743 5.973000 0.000000 3.853799 6.635069 2.182115 1.108080 2.804783 2.807941 4.372499 5.839019 6.762687 1.793990 0.000000 3.098438 4.907808 2.206133 1.104755 3.516625 2.805944 2.924259 4.358588 5.102721 1.791286 1.783968 0.000000 2.910600 7.422954 2.200714 3.511617 1.104748 2.783869 4.582908 5.607209 6.996431 3.796299 3.821321 4.375843 0.000000 2.907156 7.438890 2.201184 2.787678 1.104786 3.511305 4.589158 5.623481 7.015244 2.568629 3.153645 3.806146 1.791692 0.000000 3.767873 7.909010 2.180802 2.798864 1.106689 2.800806 5.154338 6.445644 7.709328 3.140305 2.604576 3.818799 1.791341 1.791154 0.000000 3.106325 4.876686 2.206288 2.801092 3.516430 1.104742 2.914386 4.332473 5.069439 3.816308 3.152683 2.603067 3.805989 4.376307 3.817545 0.000000 3.854076 6.613889 2.181627 2.812485 2.798804 1.108073 4.364684 5.815875 6.736240 3.825016 2.614910 3.168010 3.140852 3.818115 2.600818 1.783218 0.000000 3.006722 6.026523 2.194908 3.513886 2.784881 1.103813 3.668044 4.862909 5.904375 4.363341 3.824354 3.817067 2.569644 3.797948 3.150998 1.791587 1.794129 0.000000 2.487276 2.857383 3.132482 3.647462 4.531384 2.945358 1.101937 2.179335 2.827484 4.256315 4.498038 3.137548 4.710741 5.043633 5.256927 2.269159 3.940498 3.183297 0.000000 2.488264 2.859339 3.160183 2.989690 4.557921 3.666870 1.101883 2.180588 2.829178 3.237425 3.981904 2.308084 5.062117 4.738542 5.287954 3.155544 4.529662 4.257617 1.791614 0.000000 2.944080 3.166227 4.668664 4.961897 5.637126 5.364644 2.194734 1.111342 2.138013 4.851539 6.062995 4.637729 5.807899 5.547973 6.638075 5.083174 6.406616 5.527994 3.107847 2.551296 0.000000 2.941958 3.165106 4.648042 5.375082 5.613978 4.905259 2.193674 1.111383 2.137868 5.570270 6.405815 5.092179 5.507515 5.804806 6.611478 4.591914 6.008621 4.761570 2.548123 3.107998 1.762750 0.000000 5.005169 2.065417 6.525808 6.791210 7.716699 6.750618 3.557715 2.229153 1.121614 6.913642 7.815038 6.168669 7.811466 7.834190 8.649467 6.131051 7.782698 6.834922 3.866900 3.868682 2.518986 2.519526 0.000000 C7H14OS 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 0 132.1393 AuxInfo=1/0/N:4,5,6,8,9,7,3,2,1/E:(1,2,3)/CRV:5.3,8.1/rA:23SO1CCCCCCC3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s7;s2s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7659820 0.5820318 0.5431765 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= 3741 NPrTT= 17996 LenC2= 3539 LenP2D= 11824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.49D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -747.596439480140 -747.584158516846 0.012280963294 -747.787041313080 -0.202882796234 -747.760111001054 0.026930312026 -747.845600319707 -0.085489318653 -747.861478801813 -0.015878482106 -747.862159515660 -0.000680713848 -747.862177289215 -0.000017773555 -747.862178133488 -0.000000844273 -747.862172570997 0.000005562492 -747.862172796614 -0.000000225617 -747.862172731573 0.000000065040 -747.862172813181 -0.000000081608 -747.862172817707 -0.000000004526 -747.862172817848 -0.000000000141 -747.862172817850 -0.000000000003 -747.862172817869 -0.000000000019 -747.862172818 17 7.449136471127e+02 -2.826386620446e+03 8.005012256936e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33072221. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.78D-15 1.39D-09 XBig12= 1.35D+02 5.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.78D-15 1.39D-09 XBig12= 5.01D+01 1.99D+00. 69 vectors produced by pass 2 Test12= 4.78D-15 1.39D-09 XBig12= 1.24D-01 4.84D-02. 69 vectors produced by pass 3 Test12= 4.78D-15 1.39D-09 XBig12= 4.09D-05 8.34D-04. 32 vectors produced by pass 4 Test12= 4.78D-15 1.39D-09 XBig12= 4.18D-09 9.10D-06. 4 vectors produced by pass 5 Test12= 4.78D-15 1.39D-09 XBig12= 2.57D-13 7.73D-08. 1 vectors produced by pass 6 Test12= 4.78D-15 1.39D-09 XBig12= 1.52D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.548 -2.699 92.207 -0.071 -0.089 72.608 184.365 -0.718 178.591 -0.333 -0.247 113.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT567S Sat Dec 9 04:54:34 2017 -88.06357 -18.77456 -9.99749 -9.94584 -9.92424 -9.92255 -9.89011 -9.88933 -9.88915 -7.66456 -5.68806 -5.68333 -5.67344 -0.96564 -0.75509 -0.72762 -0.64896 -0.62334 -0.62248 -0.57080 -0.50716 -0.47975 -0.43485 -0.43122 -0.40545 -0.39430 -0.39379 -0.37824 -0.35956 -0.35105 -0.34054 -0.33858 -0.32403 -0.31417 -0.30756 -0.29850 -0.28904 -0.25606 -0.21261 -0.18274 -0.08098 0.00510 0.02330 0.06903 0.09842 0.10491 0.10562 0.11342 0.12183 0.12960 0.14240 0.15042 0.16135 0.16149 0.16491 0.17730 0.19162 0.19906 0.19934 0.20200 0.20501 0.21880 0.25005 0.26036 0.26676 0.28250 0.28303 0.29429 0.30976 0.32323 0.32880 0.34507 0.36218 0.37051 0.37815 0.38935 0.39745 0.41022 0.44469 0.46003 0.49035 0.49972 0.50366 0.55750 0.60677 0.63826 0.64598 0.67235 0.70427 0.75720 0.81163 0.85656 0.89340 0.90821 0.94409 0.94923 0.96401 0.97609 1.01100 1.03051 1.05356 1.07257 1.07669 1.10015 1.13070 1.13294 1.16775 1.22571 1.24665 1.26071 1.26699 1.33175 1.60497 5.16751 5.18623 5.33348 7.42941 22.40507 22.48498 22.54130 22.62540 22.63406 22.64052 22.64953 41.48467 191.66851 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 S O C C C C C C C H H H H H H H H H H H H H H 0.124394 -0.198112 -0.052689 -0.646879 -0.674427 -0.647585 -0.629527 -0.411931 -0.051034 0.232169 0.208229 0.223843 0.230925 0.230861 0.210772 0.222876 0.208838 0.232302 0.259869 0.260402 0.245100 0.245429 0.176176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O C C C C C C C 0.124394 -0.198112 -0.052689 0.017362 -0.001869 0.016430 -0.109257 0.078599 0.125142 0.00000 -4.73867384e-01 -4.18254406e-01 2.04507989e-02 1.26547857e+02 -2.69895041e+00 9.22068438e+01 -7.08124559e-02 -8.91673523e-02 7.26080531e+01 -21.4758 -6.6541 -2.0365 0.0016 0.0018 0.0022 9.9897 41.1658 64.6285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1091 40.8234 64.3091 80.2107 175.9759 191.2530 194.7563 241.0713 251.8487 260.7569 284.9519 298.5980 369.0406 384.8023 406.3389 534.8140 609.2665 674.9036 780.9922 797.9758 837.1236 891.5505 924.8617 932.6762 951.7905 1000.5797 1020.3659 1021.3069 1081.4999 1141.0708 1165.8338 1227.2948 1233.8011 1234.4289 1261.2599 1322.1523 1374.5778 1376.9087 1377.7038 1401.6115 1430.5210 1450.0220 1458.6401 1461.6814 1466.1216 1477.3190 1478.0454 1493.1497 1642.9871 2862.9801 2963.1342 2970.7942 2974.0888 2979.0409 3004.2732 3032.3579 3060.4197 3065.0452 3074.8528 3084.7459 3091.3569 3093.8442 3105.0361 2.6159 2.8944 3.8745 5.1778 1.7375 1.0714 5.0380 3.1629 1.0976 1.1271 2.5464 2.8332 3.1211 2.3862 2.6673 3.6344 7.4043 1.1550 5.0533 3.1025 1.2356 3.1332 1.5897 1.5868 1.2037 1.3826 1.4302 1.4221 2.6064 1.3216 1.9409 1.3319 2.9034 2.7538 1.1555 1.6824 1.2101 1.2062 1.2059 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