Gaussian 09 GINC-KIMIK2075 CBGUSER 000290163 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.24169999999987 0 1 AuxInfo=1/0/N:17,20,15,16,18,19,11,12,13,14,6,8,10,5,7,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s6;s1s3s4;s4;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2669.inp" -scrdir="/scratch/" chk=000290163.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 000290163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 5 9 7 9 7 9 10 6 7 21 8 22 23 11 12 13 14 15 24 16 25 18 26 19 27 17 28 17 29 30 20 31 20 32 33 1.8214 1.7992 1.205 1.1924 1.4387 1.4264 1.4568 1.5247 1.5199 1.1226 1.506 1.1168 1.112 1.4035 1.4021 1.404 1.4048 1.397 1.0884 1.3981 1.0893 1.397 1.0911 1.3964 1.091 1.399 1.0892 1.398 1.0893 1.0884 1.3983 1.09 1.3987 1.0901 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 7 7 9 1 1 1 6 6 7 5 5 5 8 8 22 2 2 4 6 6 11 1 1 3 4 4 13 8 8 15 8 8 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 9 10 10 6 7 21 7 21 21 8 22 23 22 23 23 4 5 5 11 12 12 3 4 4 13 14 14 15 24 24 16 25 25 18 26 26 19 27 27 17 28 28 17 29 29 16 30 30 20 31 31 20 32 32 19 33 33 95.2025 117.1911 121.7183 121.0902 110.0572 106.6858 108.8234 111.7747 110.3704 109.0198 111.1539 109.1785 110.9776 109.9879 110.7789 104.5538 122.6774 124.9241 112.3977 119.9039 120.3308 119.765 123.5766 108.4216 128.0015 119.782 119.2706 120.9472 120.0041 120.1917 119.8036 119.9616 120.3018 119.7365 119.0414 120.8664 120.0805 119.0653 120.9067 120.02 120.1939 119.8573 119.9488 120.2394 119.7734 119.9872 119.8358 120.0648 120.0994 120.5387 119.4515 120.0098 120.5105 119.4825 120.0071 119.896 120.0653 120.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 5 5 9 9 10 10 7 7 10 10 7 7 9 9 1 1 1 7 7 7 21 21 21 1 1 6 6 21 21 5 5 22 22 23 23 6 6 12 12 6 6 11 11 4 4 14 14 4 4 13 13 8 8 24 24 8 8 25 25 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 31 31 14 14 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 9 9 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 6 7 21 3 4 2 5 2 5 1 3 1 3 13 14 13 14 8 22 23 8 22 23 8 22 23 2 4 2 4 2 4 11 12 11 12 11 12 15 24 15 24 16 25 16 25 18 26 18 26 19 27 19 27 17 28 17 28 17 29 17 29 20 31 20 31 20 32 20 32 16 30 16 30 15 30 15 30 19 33 19 33 18 33 18 33 -124.2268 -2.7801 114.7118 -178.1792 1.6106 177.9285 -2.3654 -1.8535 177.8526 0.165 179.9428 179.9485 -0.2738 36.9104 -143.2576 -142.8631 36.9688 -69.0945 169.3957 54.6685 172.5469 51.0371 -63.69 51.0355 -70.4743 174.7985 -176.999 3.3028 -56.6492 123.6525 65.6389 -114.0593 -79.7736 100.4278 41.2621 -138.5365 156.3502 -23.4483 -179.9338 -0.2069 -0.1341 179.5928 179.9363 -0.1737 0.1375 -179.9725 -179.9775 -1.2212 0.1934 178.9497 -179.7239 -0.7536 0.1061 179.0764 0.0336 179.9638 -179.6944 0.2358 -0.0406 179.9246 -179.9312 0.034 -0.3272 179.684 -179.0935 0.9177 -0.276 179.7333 -179.2557 0.7536 0.0637 -179.986 -179.8665 0.0839 -0.0602 179.9895 179.9747 0.0243 0.1615 -179.8379 -179.8498 0.1508 0.1453 -179.8553 -179.8641 0.1353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57749 LenC2= 9623 LenP2D= 30698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.72D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00437 0.00478 0.00825 0.01102 0.01209 0.01514 0.01937 0.02061 0.02065 0.02077 0.02079 0.02091 0.02103 0.02104 0.02108 0.02110 0.02112 0.02114 0.02116 0.02120 0.02123 0.02124 0.02227 0.02918 0.04190 0.04649 0.04785 0.05379 0.05602 0.07979 0.09110 0.12803 0.15144 0.15881 0.15975 0.16000 0.16000 0.16000 0.16000 0.16006 0.16015 0.16030 0.16091 0.18781 0.21774 0.21985 0.22002 0.22012 0.22017 0.22882 0.23509 0.23626 0.24207 0.25001 0.25020 0.25059 0.25382 0.25869 0.29798 0.30153 0.31810 0.31923 0.32156 0.32441 0.32584 0.34735 0.34807 0.34816 0.34890 0.34899 0.34919 0.34949 0.34990 0.34997 0.35353 0.37194 0.38387 0.41377 0.41573 0.41637 0.41836 0.42287 0.45156 0.45456 0.45637 0.45821 0.45934 0.46032 0.46500 0.49421 0.86612 1.03062 RFO step: Lambda=-2.24290129D-08. 1 2 0.00065449 0.00000022 0.00000015 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.58148 3.49877 2.37139 2.34774 2.67880 2.70270 2.74640 2.93724 2.89608 2.08537 2.87473 2.09164 2.08832 2.68190 2.67949 2.67189 2.67157 2.66893 2.07441 2.67121 2.07216 2.66685 2.06530 2.66685 2.06584 2.67343 2.07070 2.67161 2.07056 2.07051 2.67159 2.06946 2.67167 2.06937 2.06979 1.59604 2.04692 2.12989 2.10636 1.96912 1.87441 1.87225 1.94671 1.91149 1.88655 1.96494 1.85178 1.89887 1.92749 1.93668 1.88030 2.17371 2.13200 1.97743 2.09807 2.11230 2.07261 2.15973 1.92951 2.19394 2.08588 2.08865 2.10864 2.10729 2.08639 2.08944 2.10582 2.08492 2.09244 2.08261 2.09919 2.10131 2.08266 2.09939 2.10108 2.09561 2.09284 2.09472 2.09702 2.09117 2.09499 2.08802 2.09742 2.09773 2.10111 2.08479 2.09729 2.10110 2.08463 2.09745 2.09021 2.09657 2.09640 -2.12631 0.02594 2.05033 3.11803 -0.02289 3.13932 0.00769 0.00146 -3.13017 0.01331 -3.12759 -3.13196 0.01032 0.83169 -2.30562 -2.30605 0.83982 -1.18352 2.98944 0.97069 2.98809 0.87786 -1.14089 0.90046 -1.20976 3.05467 3.12728 -0.02401 -0.98996 2.14194 1.11236 -2.03893 -1.44024 1.67947 0.62607 -2.53741 2.70994 -0.45354 3.11857 -0.03591 -0.00163 3.12708 -3.11786 0.02098 0.00216 3.14100 -3.13373 -0.00618 0.00354 3.13108 -3.14139 -0.01204 0.00454 3.13389 -0.00050 3.13524 -3.12919 0.00655 -0.00056 -3.13952 -3.13938 0.00484 -0.00784 3.13689 -3.13537 0.00936 -0.00839 3.13564 -3.13773 0.00631 0.00213 3.13933 -3.13361 0.00360 -0.00160 -3.13881 3.13735 0.00015 0.00404 -3.13715 -3.14071 0.00128 0.00416 -3.13783 -3.13989 0.00130 -0.00005 0.00000 0.00001 0.00006 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 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-0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00010 -0.00006 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00006 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00004 0.00006 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00019 0.00016 0.00012 0.00007 -0.00018 -0.00011 -0.00003 -0.00002 0.00006 0.00016 -0.00010 0.00007 -0.00019 -0.00005 0.00015 0.00004 0.00024 -0.00008 -0.00006 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00005 -0.00003 -0.00011 0.00002 -0.00006 -0.00002 -0.00010 -0.00101 -0.00099 -0.00107 -0.00105 -0.00104 -0.00102 -0.00002 0.00003 -0.00004 0.00001 0.00002 0.00008 0.00004 0.00010 0.00009 0.00012 -0.00011 -0.00009 -0.00009 -0.00013 0.00012 0.00008 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00008 -0.00006 0.00005 0.00001 0.00002 -0.00002 -0.00006 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00005 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00020 0.00001 0.00000 0.00003 0.00003 -0.00009 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00006 0.00001 -0.00007 -0.00006 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00008 0.00002 0.00006 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 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-0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 -0.00005 0.00002 0.00003 0.00012 -0.00003 0.00009 -0.00004 -0.00007 -0.00008 -0.00003 -0.00007 0.00003 0.00001 0.00005 0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00009 -0.00001 0.00010 0.00003 0.00004 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00008 -0.00008 -0.00015 -0.00017 -0.00007 -0.00008 0.00016 -0.00001 0.00008 -0.00009 -0.00006 0.00007 0.00003 0.00016 -0.00011 -0.00006 -0.00006 -0.00014 -0.00009 -0.00008 0.00003 0.00008 0.00008 0.00008 0.00009 0.00019 0.00020 0.00003 0.00004 -0.00113 -0.00109 -0.00123 -0.00119 -0.00118 -0.00114 -0.00008 0.00003 -0.00011 -0.00001 0.00008 0.00009 0.00012 0.00013 0.00010 0.00012 -0.00003 -0.00002 -0.00017 -0.00008 -0.00003 0.00005 0.00005 0.00006 -0.00006 -0.00004 -0.00006 -0.00003 -0.00007 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00013 0.00004 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00010 -0.00004 0.00010 -0.00004 -0.00016 -0.00002 -0.00007 0.00007 3.58122 3.49878 2.37139 2.34781 2.67881 2.70260 2.74636 2.93729 2.89610 2.08542 2.87470 2.09163 2.08832 2.68188 2.67950 2.67189 2.67157 2.66892 2.07439 2.67117 2.07215 2.66683 2.06530 2.66682 2.06584 2.67340 2.07069 2.67159 2.07054 2.07050 2.67156 2.06945 2.67165 2.06936 2.06977 1.59609 2.04687 2.12991 2.10640 1.96924 1.87438 1.87234 1.94667 1.91142 1.88648 1.96490 1.85171 1.89890 1.92750 1.93673 1.88032 2.17367 2.13201 1.97747 2.09810 2.11228 2.07260 2.15964 1.92950 2.19405 2.08591 2.08869 2.10857 2.10729 2.08638 2.08945 2.10582 2.08494 2.09242 2.08265 2.09919 2.10127 2.08270 2.09939 2.10104 2.09561 2.09284 2.09472 2.09703 2.09117 2.09498 2.08802 2.09743 2.09773 2.10112 2.08475 2.09731 2.10111 2.08459 2.09747 2.09019 2.09659 2.09641 -2.12633 0.02593 2.05027 3.11811 -0.02297 3.13917 0.00752 0.00139 -3.13026 0.01348 -3.12760 -3.13188 0.01023 0.83163 -2.30555 -2.30602 0.83998 -1.18363 2.98937 0.97063 2.98795 0.87777 -1.14097 0.90049 -1.20969 3.05476 3.12736 -0.02391 -0.98977 2.14214 1.11238 -2.03889 -1.44137 1.67838 0.62484 -2.53860 2.70876 -0.45468 3.11849 -0.03588 -0.00175 3.12707 -3.11777 0.02107 0.00228 3.14113 -3.13363 -0.00607 0.00351 3.13107 -3.14155 -0.01212 0.00450 3.13394 -0.00046 3.13530 -3.12925 0.00651 -0.00062 -3.13955 -3.13945 0.00480 -0.00784 3.13689 -3.13538 0.00934 -0.00826 3.13568 -3.13768 0.00626 0.00214 3.13931 -3.13361 0.00357 -0.00161 -3.13878 3.13731 0.00014 0.00414 -3.13719 -3.14061 0.00124 0.00400 -3.13786 -3.13996 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.002686 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.997251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 5 9 7 9 7 9 10 6 7 21 8 22 23 11 12 13 14 15 24 16 25 18 26 19 27 17 28 17 29 30 20 31 20 32 33 1.8952 1.8515 1.2549 1.2424 1.4176 1.4302 1.4533 1.5543 1.5325 1.1035 1.5212 1.1068 1.1051 1.4192 1.4179 1.4139 1.4137 1.4123 1.0977 1.4135 1.0965 1.4112 1.0929 1.4112 1.0932 1.4147 1.0958 1.4138 1.0957 1.0957 1.4137 1.0951 1.4138 1.0951 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 7 7 9 1 1 1 6 6 7 5 5 5 8 8 22 2 2 4 6 6 11 1 1 3 4 4 13 8 8 15 8 8 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 9 10 10 6 7 21 7 21 21 8 22 23 22 23 23 4 5 5 11 12 12 3 4 4 13 14 14 15 24 24 16 25 25 18 26 26 19 27 27 17 28 28 17 29 29 16 30 30 20 31 31 20 32 32 19 33 33 91.4464 117.2801 122.0337 120.6858 112.8225 107.3957 107.2719 111.5381 109.5201 108.0916 112.5826 106.0991 108.7972 110.437 110.9635 107.7334 124.5443 122.1547 113.2984 120.2107 121.0258 118.7519 123.7433 110.553 125.7037 119.5122 119.6709 120.8164 120.7386 119.5412 119.7161 120.6545 119.4571 119.8882 119.3245 120.2745 120.396 119.3274 120.2861 120.3828 120.0697 119.9111 120.0184 120.1503 119.8153 120.0342 119.6347 120.1734 120.1913 120.3846 119.4496 120.1656 120.3844 119.4404 120.175 119.7602 120.1248 120.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 9 5 5 9 9 10 10 7 7 10 10 7 7 9 9 1 1 1 7 7 7 21 21 21 1 1 6 6 21 21 5 5 22 22 23 23 6 6 12 12 6 6 11 11 4 4 14 14 4 4 13 13 8 8 24 24 8 8 25 25 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 31 31 14 14 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 9 9 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 6 7 21 3 4 2 5 2 5 1 3 1 3 13 14 13 14 8 22 23 8 22 23 8 22 23 2 4 2 4 2 4 11 12 11 12 11 12 15 24 15 24 16 25 16 25 18 26 18 26 19 27 19 27 17 28 17 28 17 29 17 29 20 31 20 31 20 32 20 32 16 30 16 30 15 30 15 30 19 33 19 33 18 33 18 -121.8287 1.486 117.4752 178.6502 -1.3114 179.8698 0.4407 0.0834 -179.3456 0.7628 -179.1978 -179.4478 0.5916 47.6525 -132.1025 -132.1266 48.1183 -67.8108 171.2821 55.6164 171.2049 50.2978 -65.3679 51.5927 -69.3144 175.0199 179.18 -1.3754 -56.7203 122.7242 63.7333 -116.8222 -82.5194 96.2265 35.8712 -145.3829 155.2681 -25.986 178.6807 -2.0572 -0.0935 179.1686 -178.64 1.202 0.1238 179.9659 -179.5496 -0.3543 0.2025 179.3978 -179.9882 -0.6896 0.26 179.5586 -0.0287 179.636 -179.2895 0.3752 -0.032 -179.8812 -179.8734 0.2774 -0.449 179.7308 -179.6433 0.5365 -0.4807 179.6592 -179.7786 0.3613 0.1219 179.8704 -179.5425 0.2061 -0.0918 -179.8403 179.7571 0.0086 0.2317 -179.7455 -179.9493 0.0734 0.2383 -179.7845 -179.9027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:17,20,15,16,18,19,11,12,13,14,6,8,10,5,7,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s6;s1s3s4;s4;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.864027 0.000000 2.651710 4.646213 0.000000 2.625529 2.322464 2.355954 0.000000 1.821410 2.420573 3.842308 2.458985 0.000000 2.747211 3.024160 4.912726 3.577472 1.524715 0.000000 2.686544 1.204966 3.586922 1.438721 1.519941 2.520784 0.000000 3.230559 4.403387 5.766411 4.826260 2.500013 1.505995 3.850187 0.000000 1.799155 3.567057 1.192367 1.426370 2.673721 3.799455 2.445393 4.742924 0.000000 4.034380 2.864283 2.929010 1.456814 3.839324 4.857741 2.529049 6.200484 2.510558 0.000000 4.203454 4.909589 6.789816 5.691035 3.237791 2.519034 4.552050 1.403542 5.726084 7.035399 0.000000 3.463682 5.504286 5.919511 5.485346 3.427897 2.523166 4.785992 1.402059 5.082920 6.881682 2.426840 0.000000 5.035803 2.826081 4.190462 2.474969 4.478865 5.189269 3.011538 6.654599 3.702240 1.404017 7.468529 7.421654 0.000000 4.696525 4.133848 2.898549 2.469244 4.863911 6.042976 3.716676 7.279714 2.982901 1.404836 8.091384 7.875077 2.444064 0.000000 5.135963 6.294348 7.784344 6.938842 4.488135 3.803369 5.881799 2.425361 6.804084 8.324393 1.396964 2.798165 8.826008 9.315819 0.000000 4.552500 6.767915 7.040823 6.772324 4.627285 3.806573 6.064841 2.424544 6.274549 8.196021 2.797091 1.398104 8.787328 9.129840 2.420275 0.000000 5.284943 7.106568 7.897283 7.410922 5.062841 4.308392 6.531318 2.802405 7.044104 8.841799 2.423705 2.424453 9.416236 9.786250 1.398962 1.398047 0.000000 6.342173 4.078977 5.127232 3.748471 5.857750 6.576115 4.375236 8.047903 4.863680 2.413912 8.839984 8.808086 1.396951 2.804640 10.204497 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4.762316 3.564062 2.178088 1.105090 2.828304 2.176766 3.724742 4.722435 3.433494 2.701116 4.901327 5.985424 4.614530 4.098524 4.882714 6.274859 7.148571 7.276921 3.088479 1.786467 0.000000 4.751090 4.463760 7.220659 5.707571 3.357291 2.749810 4.420785 2.180688 6.020033 6.931298 1.097732 3.437193 7.285989 7.990667 2.176407 3.919112 3.441826 8.606441 9.210345 9.487665 2.879080 2.527984 3.762969 0.000000 3.330717 5.620742 5.529616 5.269317 3.581731 2.763460 4.800850 2.177646 4.760770 6.592067 3.435754 1.096542 7.054202 7.632904 3.919819 2.178364 3.442657 8.428689 8.914203 9.270844 4.176935 3.723525 2.483797 4.344053 0.000000 5.048709 2.605871 4.537951 2.699958 4.209477 4.556417 2.858951 6.074715 3.907678 2.179827 6.954949 6.855083 1.092910 3.447927 8.339698 8.257247 8.918486 2.178719 3.922218 3.442950 4.973868 4.368141 4.222544 6.710131 6.523483 0.000000 4.488205 4.540874 2.614244 2.703367 4.853698 6.204879 3.906041 7.348614 2.847078 2.180032 8.135748 7.908550 3.448305 1.093193 9.302965 9.105001 9.745157 3.922531 2.178811 3.443170 5.195413 6.552698 6.220195 8.010098 7.585202 4.349585 0.000000 6.201574 6.910568 8.911129 7.831747 5.372283 4.725545 6.687387 3.451349 7.822043 9.168255 2.176885 3.919025 9.644403 10.144926 1.095768 3.439185 2.180184 11.001843 11.443169 11.836367 4.849066 4.809215 5.567172 2.502905 5.015567 9.085449 10.008133 0.000000 5.199144 7.711256 7.610466 7.522171 5.518838 4.734316 6.947750 3.449638 6.904388 8.918202 3.917119 2.176876 9.472934 9.870222 3.439380 1.095691 2.179422 10.865810 11.210581 11.666700 5.720345 5.532170 4.795655 5.014781 2.504747 8.949914 9.676892 4.346833 0.000000 6.385690 8.226361 9.079252 8.572384 6.209254 5.463243 7.695370 3.942241 8.186937 9.999004 3.442666 3.443873 10.561084 10.949576 2.181766 2.181089 1.095669 11.969337 12.312121 12.782247 5.985064 5.944476 5.959079 4.346938 4.348191 10.013532 10.727372 2.513614 2.513167 0.000000 7.250041 4.722610 6.006475 4.644713 6.582766 7.051926 5.118726 8.571742 5.764255 3.429408 9.403218 9.343613 2.170374 3.924456 10.800442 10.749373 11.415830 1.095111 3.439964 2.180341 7.241530 6.797558 6.708350 9.069207 8.957639 2.502678 5.017632 11.500506 11.414420 12.510902 0.000000 6.871033 6.011136 4.723374 4.646340 7.012064 8.213426 5.769216 9.516587 5.104520 3.429164 10.307128 10.141006 3.924386 2.170234 11.560330 11.412784 12.072289 3.439975 1.095063 2.180444 7.395728 8.370041 8.114638 10.069204 9.756923 5.017270 2.502415 12.242597 11.992024 13.088869 4.348020 0.000000 7.972791 6.088139 6.085158 5.367432 7.693628 8.557302 6.233659 10.024313 6.222742 3.914107 10.841972 10.743539 3.442938 3.442905 12.203279 12.116538 12.793069 2.180049 2.179984 1.095285 8.219603 8.475553 8.315709 10.517360 10.331783 4.347554 4.347619 12.890526 12.742910 13.867621 2.513746 2.513761 0.000000 0.9450756 0.1410754 0.1294176 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= 220 221 221 221 221 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11325 NPrTT= 57749 LenC2= 9567 LenP2D= 30470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1219.20226197940 -1218.84073557026 0.361526409135 -1219.50430953529 -0.663573965026 -1219.61026521298 -0.105955677695 -1219.62201132645 -0.011746113468 -1219.62515785432 -0.003146527870 -1219.62541028324 -0.000252428923 -1219.62544897888 -0.000038695634 -1219.62545509146 -0.000006112585 -1219.62548347200 -0.000028380539 -1219.62548208818 0.000001383817 -1219.62548411255 -0.000002024363 -1219.62548410390 0.000000008644 -1219.62548415324 -0.000000049334 -1219.62548415625 -0.000000003009 -1219.62548415647 -0.000000000221 -1219.62548415649 -0.000000000024 -1219.62548415648 0.000000000006 -1219.62548416 18 1.215531171214e+03 -5.957807109799e+03 1.973463696082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85092844e-01 -5.79493031e-01 3.28241550e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025223109 0.031722068 -0.006752449 -0.010083839 -0.071986418 0.002601022 -0.045496487 0.069097116 0.005670290 -0.006585159 -0.005267268 0.000907655 -0.002171353 -0.012891448 -0.010165640 0.002084843 -0.018126280 0.015445593 -0.000782476 0.065498410 -0.005505610 -0.007007314 -0.003942474 0.006355223 0.031578466 -0.069248784 -0.004259100 0.015438651 0.004025169 -0.001399501 -0.001138851 -0.002535191 -0.002974753 -0.001152116 0.003768055 0.003853118 0.006984153 -0.005422111 0.005288106 0.003963259 0.006563327 -0.005468862 0.005361755 -0.006084153 -0.007933225 0.004764519 0.009118711 0.004715233 0.009771576 0.002759722 -0.002003444 -0.003054118 -0.007723576 0.005381634 -0.006924874 0.005979924 -0.004501045 -0.010455518 -0.001862949 0.000883713 -0.004414054 0.001690680 0.010502501 -0.000605910 0.004765972 -0.004795871 -0.001008051 0.002278387 -0.005529318 -0.002893456 -0.004972236 -0.001935032 -0.003184782 0.001605921 0.002758666 -0.000345734 0.000875782 0.000340229 0.000488930 -0.000221168 -0.000530533 0.002610812 -0.002492190 -0.002849026 0.002055243 0.003356643 0.001980203 0.004743764 0.001140597 -0.000907850 -0.000935247 -0.002745968 0.002085942 -0.002170230 0.002146887 -0.001695946 -0.004659512 -0.000871157 0.000438075 0.071986418 0.016383720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.64193198387 -1219.64196949674 -0.000037512861 -1219.64196943048 0.000000066260 -1219.64196960680 -0.000000176324 -1219.64196965618 -0.000000049379 -1219.64196966652 -0.000000010343 -1219.64196966663 -0.000000000107 -1219.64196966668 -0.000000000054 -1219.64196966667 0.000000000015 -1219.64196967 9 1.214484131742e+03 -5.914016057467e+03 1.952210635627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.119459 -18.783779 -18.779345 -14.087949 -10.051573 -10.043582 -9.972802 -9.967746 -9.929058 -9.927041 -9.922533 -9.922204 -9.919580 -9.919414 -9.918988 -9.914943 -9.914352 -9.914170 -9.913739 -9.913190 -7.720777 -5.743309 -5.739285 -5.730516 -1.005094 -0.987501 -0.902829 -0.800603 -0.788671 -0.767737 -0.716906 -0.691561 -0.686661 -0.682335 -0.670120 -0.625269 -0.591731 -0.581992 -0.557192 -0.554035 -0.533247 -0.518856 -0.478031 -0.466286 -0.455480 -0.447933 -0.437879 -0.419877 -0.413586 -0.410300 -0.405038 -0.396794 -0.393083 -0.387798 -0.382301 -0.380764 -0.370728 -0.363468 -0.353138 -0.341377 -0.332783 -0.328460 -0.321235 -0.320105 -0.309501 -0.305136 -0.278185 -0.261727 -0.241707 -0.237800 -0.236790 -0.233700 -0.228144 -0.226853 -0.089345 -0.065301 -0.049545 -0.048414 -0.045625 -0.033262 -0.020084 0.008774 0.075474 0.077898 0.082078 0.086460 0.094368 0.106139 0.119308 0.123342 0.123344 0.130471 0.131764 0.137814 0.138672 0.145183 0.151640 0.156367 0.161451 0.164707 0.177886 0.181049 0.203713 0.209582 0.212393 0.215561 0.227431 0.236950 0.251049 0.257272 0.262070 0.265712 0.270618 0.278398 0.279945 0.285489 0.302227 0.306520 0.307821 0.316902 0.326248 0.333046 0.336490 0.343958 0.346028 0.347876 0.351376 0.360813 0.366110 0.368052 0.373016 0.380080 0.385633 0.387499 0.391353 0.393464 0.397530 0.404885 0.414022 0.419320 0.424365 0.428790 0.438028 0.444824 0.449544 0.466617 0.467848 0.477468 0.488389 0.494729 0.506670 0.516711 0.533771 0.543759 0.563507 0.575203 0.592218 0.601577 0.608894 0.613975 0.615609 0.625378 0.636237 0.646044 0.661605 0.663333 0.684223 0.685700 0.693082 0.726448 0.733444 0.754424 0.765354 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74111 1.22723 0.97914 1.00655 1.09309 0.86091 1.79189 1.79267 1.80937 0.21147 0.21173 0.20908 0.61887 0.62697 0.83991 0.42213 0.41603 0.88162 1.13254 0.85911 0.97907 0.85908 1.30391 1.04971 1.01656 0.41070 0.21383 0.36442 1.13256 0.85911 0.98211 0.85167 1.20466 1.13256 1.03202 0.32000 0.26743 0.36115 1.15923 0.83094 0.82424 0.74187 0.97623 0.96986 1.13226 0.15337 0.04584 0.44940 1.17440 0.81390 0.71382 0.80896 0.88461 0.77558 0.94013 0.11376 0.10269 0.29728 1.17426 0.81413 0.72224 0.69429 0.86187 0.92642 0.88646 0.06219 0.22405 0.18003 1.17455 0.81398 0.79282 0.22889 0.88757 0.85489 0.73188 0.08843 0.02660 0.13833 1.17441 0.81398 0.75544 0.39437 0.88249 0.86005 0.83675 -0.12308 -0.07179 -0.00592 1.17457 0.81416 0.78854 0.42658 0.87979 0.84314 0.75627 0.12547 0.11422 0.19617 1.17437 0.81411 0.76215 0.31411 0.78347 0.90713 0.88463 -0.15404 -0.00074 0.01083 1.17439 0.81405 0.75141 0.55613 0.90821 0.86973 0.83409 0.07914 0.21668 0.19224 1.17440 0.81404 0.75357 0.55309 0.91144 0.85673 0.84088 0.08620 0.16082 0.23198 1.17438 0.81406 0.75628 0.53696 0.93864 0.84933 0.82719 0.08752 0.15971 0.19262 1.17438 0.81406 0.75609 0.53819 0.91621 0.86335 0.83569 0.04034 0.19519 0.20932 1.17442 0.81415 0.75604 0.52207 0.90724 0.85914 0.83638 0.04974 0.11668 0.19170 1.17442 0.81415 0.75625 0.52273 0.90393 0.86697 0.83150 0.02916 0.17821 0.14963 1.17442 0.81417 0.75576 0.53517 0.92457 0.85112 0.82558 0.14943 0.08287 0.12339 1.17441 0.81414 0.75593 0.52994 0.90953 0.85635 0.84011 -0.02353 0.18358 0.17807 1.17441 0.81415 0.75641 0.52692 0.92186 0.84787 0.83591 0.05298 0.13007 0.15444 1.17443 0.81416 0.75695 0.53723 0.94043 0.83673 0.82332 0.13523 0.09955 0.11868 0.50535 0.16295 0.50700 0.23614 0.51106 0.24711 0.51551 0.24820 0.51508 0.24370 0.51308 0.22764 0.51245 0.22616 0.51582 0.25639 0.51571 0.25506 0.51556 0.25328 0.51510 0.25249 0.51503 0.25192 0.51522 0.25110 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.260221 -0.188935 -0.143251 -0.283259 -0.625127 -0.545956 0.262056 0.483306 -0.118921 0.503976 -0.396070 -0.383143 -0.336693 -0.342831 -0.227565 -0.226949 -0.236490 -0.218533 -0.215022 -0.236708 0.331704 0.256852 0.241835 0.236295 0.241227 0.259279 0.261391 0.227782 0.229224 0.231164 0.232410 0.233053 0.233680 0.00000 3.06435283e-01 -5.60227410e-01 3.39144202e-02 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0.000006107 -0.000000726 -0.000002637 -0.000015634 0.000003611 -0.000008133 -0.000016264 -0.000010442 0.000012932 -0.000004565 0.000006483 0.000003541 -0.000006415 -0.000004161 -0.000006396 -0.000004444 -0.000001997 -0.000003230 -0.000006049 0.000002032 -0.000006913 0.000001408 -0.000013185 -0.000000572 0.000007420 0.000007700 0.000011589 0.000002939 -0.000010436 -0.000012870 -0.000004201 0.000001961 -0.000004282 0.000000878 -0.000004589 0.000001864 0.000002444 0.000005950 0.000000495 0.000005432 -0.000003172 -0.000001820 0.000000021 -0.000001200 0.000001967 -0.000002110 0.000000419 0.000002763 -0.000003673 0.000004566 -0.000000919 -0.000001308 -0.000004355 -0.000004484 -0.000005310 -0.000000725 -0.000000882 0.000005096 0.000000218 -0.000001036 0.000004104 -0.000000192 0.000004425 0.000006048 -0.000000265 0.000000575 270.24169999999987 AuxInfo=1/0/N:17,20,15,16,18,19,11,12,13,14,6,8,10,5,7,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s6;s1s3s4;s4;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000290163 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:17,20,15,16,18,19,11,12,13,14,6,8,10,5,7,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s6;s1s3s4;s4;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3328.inp" -scrdir="/scratch/" chk=000290163-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 000290163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000027 0.064657 0.021824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.266520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.6793519576 234 544 234 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:17,20,15,16,18,19,11,12,13,14,6,8,10,5,7,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s6;s1s3s4;s4;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.987278 0.000000 2.743507 4.721524 0.000000 2.707895 2.366773 2.379679 0.000000 1.895238 2.443451 3.908381 2.465091 0.000000 2.879770 3.035106 5.003952 3.593976 1.554321 0.000000 2.770801 1.254884 3.607612 1.417562 1.532541 2.552176 0.000000 3.380655 4.421211 5.927390 4.885499 2.558535 1.521242 3.906233 0.000000 1.851470 3.614726 1.242369 1.430204 2.682726 3.840750 2.431759 4.837969 0.000000 4.106560 2.906790 2.906950 1.453332 3.844093 4.854603 2.511409 6.239733 2.505826 0.000000 4.379399 4.923886 7.000097 5.784579 3.335733 2.549707 4.634954 1.419203 5.861673 7.110459 0.000000 3.574069 5.551632 6.078411 5.549699 3.468553 2.558951 4.845758 1.417925 5.175074 6.929942 2.441430 0.000000 5.095694 2.987871 4.085087 2.477053 4.508040 5.165404 3.063671 6.659648 3.653734 1.413902 7.533468 7.410137 0.000000 4.791183 4.087758 2.990508 2.478903 4.858773 6.058060 3.656742 7.348964 3.052257 1.413733 8.172633 7.982173 2.458815 0.000000 5.307778 6.320983 8.026826 7.050760 4.589977 3.852356 5.975298 2.461260 6.961775 8.420478 1.412335 2.823278 8.905009 9.427136 0.000000 4.664454 6.822584 7.236117 6.859518 4.687684 3.858736 6.140913 2.460169 6.393790 8.268945 2.821439 1.413542 8.801484 9.262755 2.445009 0.000000 5.430748 7.153685 8.133680 7.521251 5.151178 4.367586 6.623962 2.846573 7.195442 8.937950 2.449159 2.450362 9.473168 9.922225 1.414718 1.413755 0.000000 6.420664 4.203632 5.040946 3.766127 5.895762 6.559811 4.421134 8.061458 4.844350 2.438272 8.907212 8.812717 1.411235 2.829353 10.288737 10.207698 10.880540 0.000000 6.182018 5.044421 4.203866 3.767341 6.167819 7.280432 4.850635 8.637179 4.408811 2.438161 9.452889 9.295544 2.829334 1.411234 10.743046 10.605241 11.272084 2.445752 0.000000 6.885493 5.095974 5.093720 4.272147 6.608728 7.499527 5.163478 8.954022 5.153371 2.818822 9.783339 9.668296 2.451230 2.451266 11.135528 11.035159 11.710318 1.413744 1.413789 0.000000 2.460010 2.776680 4.576507 3.156200 1.103532 2.186311 2.148681 2.743310 3.389256 4.458897 3.047413 3.803885 5.199200 5.317116 4.229955 4.804436 4.983064 6.529306 6.625558 7.150594 0.000000 3.820476 2.651256 5.719242 3.932888 2.143634 1.106850 2.664852 2.171445 4.517232 5.005783 2.718900 3.404177 5.092699 6.276749 4.103087 4.587058 4.869172 6.422407 7.393323 7.460337 2.530636 0.000000 3.013417 3.383319 4.762316 3.564062 2.178088 1.105089 2.828304 2.176766 3.724742 4.722435 3.433495 2.701116 4.901327 5.985424 4.614530 4.098524 4.882714 6.274859 7.148570 7.276921 3.088479 1.786468 0.000000 4.751089 4.463760 7.220659 5.707571 3.357291 2.749811 4.420786 2.180688 6.020033 6.931298 1.097732 3.437193 7.285989 7.990667 2.176407 3.919111 3.441825 8.606441 9.210345 9.487665 2.879079 2.527984 3.762969 0.000000 3.330717 5.620741 5.529616 5.269317 3.581731 2.763460 4.800850 2.177646 4.760770 6.592067 3.435754 1.096542 7.054202 7.632904 3.919819 2.178364 3.442657 8.428689 8.914203 9.270845 4.176936 3.723525 2.483797 4.344053 0.000000 5.048709 2.605871 4.537951 2.699958 4.209477 4.556417 2.858951 6.074715 3.907677 2.179826 6.954949 6.855084 1.092910 3.447926 8.339698 8.257246 8.918486 2.178719 3.922218 3.442950 4.973869 4.368142 4.222544 6.710132 6.523483 0.000000 4.488204 4.540874 2.614243 2.703366 4.853698 6.204878 3.906040 7.348614 2.847077 2.180032 8.135748 7.908550 3.448305 1.093193 9.302965 9.105001 9.745156 3.922530 2.178811 3.443169 5.195413 6.552698 6.220194 8.010097 7.585202 4.349584 0.000000 6.201574 6.910568 8.911129 7.831747 5.372283 4.725545 6.687387 3.451348 7.822043 9.168255 2.176885 3.919025 9.644403 10.144926 1.095769 3.439185 2.180184 11.001843 11.443169 11.836367 4.849066 4.809214 5.567172 2.502905 5.015567 9.085449 10.008132 0.000000 5.199144 7.711255 7.610467 7.522171 5.518837 4.734316 6.947750 3.449637 6.904388 8.918201 3.917118 2.176876 9.472934 9.870222 3.439380 1.095690 2.179421 10.865810 11.210581 11.666700 5.720345 5.532170 4.795655 5.014781 2.504747 8.949914 9.676892 4.346833 0.000000 6.385691 8.226361 9.079253 8.572384 6.209254 5.463243 7.695371 3.942241 8.186937 9.999004 3.442666 3.443873 10.561084 10.949577 2.181766 2.181089 1.095669 11.969337 12.312121 12.782248 5.985065 5.944476 5.959079 4.346939 4.348191 10.013532 10.727372 2.513615 2.513166 0.000000 7.250041 4.722610 6.006475 4.644713 6.582766 7.051926 5.118726 8.571742 5.764254 3.429407 9.403218 9.343612 2.170374 3.924456 10.800441 10.749372 11.415829 1.095110 3.439964 2.180342 7.241530 6.797558 6.708350 9.069207 8.957639 2.502678 5.017631 11.500506 11.414419 12.510902 0.000000 6.871032 6.011136 4.723374 4.646340 7.012064 8.213425 5.769215 9.516587 5.104519 3.429165 10.307128 10.141006 3.924387 2.170234 11.560329 11.412784 12.072288 3.439975 1.095063 2.180443 7.395727 8.370041 8.114637 10.069203 9.756923 5.017270 2.502415 12.242596 11.992024 13.088869 4.348020 0.000000 7.972791 6.088140 6.085158 5.367432 7.693628 8.557302 6.233659 10.024314 6.222742 3.914107 10.841973 10.743540 3.442938 3.442905 12.203278 12.116538 12.793069 2.180049 2.179984 1.095285 8.219603 8.475554 8.315709 10.517360 10.331784 4.347554 4.347619 12.890526 12.742910 13.867621 2.513746 2.513761 0.000000 C16H13NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:17,20,15,16,18,19,11,12,13,14,6,8,10,5,7,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s6;s1s3s4;s4;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9450756 0.1410754 0.1294176 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= 11325 NPrTT= 57749 LenC2= 9567 LenP2D= 30470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1219.21548973108 -1218.56539917822 0.650090552864 -1219.29589860018 -0.730499421958 -1219.62879391926 -0.332895319084 -1219.62860690150 0.000187017759 -1219.64093294649 -0.012326044988 -1219.64153727479 -0.000604328303 -1219.64183624021 -0.000298965420 -1219.64191604717 -0.000079806957 -1219.64191778823 -0.000001741066 -1219.64196189722 -0.000044108990 -1219.64196210426 -0.000000207038 -1219.64196210008 0.000000004181 -1219.64196226770 -0.000000167617 -1219.64196230401 -0.000000036315 -1219.64196230552 -0.000000001504 -1219.64196230561 -0.000000000097 -1219.64196230565 -0.000000000037 -1219.64196230567 -0.000000000017 -1219.64196231 19 1.214484159316e+03 -5.914016107562e+03 1.952210633982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500062. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.21D+02 8.91D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.83D+02 2.57D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 9.90D-01 9.49D-02. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.36D-04 1.81D-03. 83 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.50D-07 2.67D-05. 19 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.75D-11 6.37D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.95D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.955 7.891 173.411 -11.904 3.234 123.145 491.312 7.626 402.117 -30.734 17.462 235.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2366.200S 2018-04-12T15:47:02.000+02:00 -88.11945 -18.78378 -18.77934 -14.08795 -10.05157 -10.04358 -9.97280 -9.96775 -9.92906 -9.92705 -9.92253 -9.92220 -9.91958 -9.91941 -9.91899 -9.91495 -9.91436 -9.91417 -9.91374 -9.91319 -7.72077 -5.74330 -5.73928 -5.73051 -1.00509 -0.98750 -0.90283 -0.80060 -0.78867 -0.76774 -0.71691 -0.69156 -0.68666 -0.68234 -0.67012 -0.62527 -0.59173 -0.58199 -0.55719 -0.55404 -0.53325 -0.51885 -0.47803 -0.46628 -0.45548 -0.44793 -0.43788 -0.41988 -0.41359 -0.41030 -0.40504 -0.39679 -0.39308 -0.38780 -0.38230 -0.38077 -0.37073 -0.36347 -0.35314 -0.34138 -0.33278 -0.32846 -0.32123 -0.32011 -0.30950 -0.30514 -0.27818 -0.26173 -0.24170 -0.23780 -0.23679 -0.23370 -0.22814 -0.22685 -0.08934 -0.06530 -0.04955 -0.04842 -0.04563 -0.03326 -0.02008 0.00877 0.07547 0.07790 0.08208 0.08646 0.09436 0.10614 0.11931 0.12334 0.12334 0.13047 0.13176 0.13781 0.13867 0.14518 0.15164 0.15636 0.16144 0.16471 0.17789 0.18104 0.20371 0.20957 0.21239 0.21556 0.22742 0.23695 0.25104 0.25727 0.26206 0.26569 0.27061 0.27837 0.27992 0.28547 0.30222 0.30652 0.30782 0.31690 0.32625 0.33305 0.33649 0.34395 0.34603 0.34788 0.35137 0.36081 0.36611 0.36805 0.37301 0.38008 0.38563 0.38750 0.39136 0.39347 0.39753 0.40488 0.41401 0.41932 0.42437 0.42879 0.43803 0.44482 0.44954 0.46661 0.46784 0.47747 0.48838 0.49473 0.50667 0.51671 0.53375 0.54375 0.56351 0.57521 0.59223 0.60159 0.60891 0.61397 0.61561 0.62537 0.63624 0.64610 0.66165 0.66336 0.68422 0.68570 0.69308 0.72644 0.73344 0.75442 0.76534 0.77578 0.80571 0.81006 0.82775 0.86790 0.89265 0.90127 0.90890 0.91145 0.91761 0.92779 0.93224 0.95614 0.97100 0.99026 0.99976 1.01338 1.02250 1.03531 1.05632 1.08358 1.10615 1.11309 1.14760 1.16541 1.18789 1.22268 1.23579 1.25438 1.31741 1.32526 1.38705 1.43554 1.47988 1.48857 1.63692 1.68686 5.11616 5.13693 5.23044 7.41137 22.27224 22.31081 22.37806 22.42621 22.52038 22.52970 22.54515 22.54633 22.59663 22.61872 22.63466 22.65894 22.66165 22.67036 22.75778 22.76812 31.48294 41.50766 41.53287 191.66447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.260294 -0.188948 -0.143233 -0.283275 -0.625227 -0.545863 0.262120 0.483220 -0.118994 0.503988 -0.396065 -0.383097 -0.336708 -0.342826 -0.227586 -0.226950 -0.236449 -0.218561 -0.215029 -0.236690 0.331706 0.256846 0.241814 0.236312 0.241212 0.259286 0.261387 0.227798 0.229223 0.231145 0.232429 0.233049 0.233670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C C C C C C C C C C 0.260294 -0.188948 -0.143233 -0.283275 -0.293520 -0.047204 0.262120 0.483220 -0.118994 0.503988 -0.159754 -0.141885 -0.077422 -0.081438 0.000212 0.002273 -0.005304 0.013868 0.018021 -0.003020 0.00000 3.01449422e-01 -5.64092936e-01 -9.14537860e-04 2.99955224e+02 7.89093870e+00 1.73411011e+02 -1.19037888e+01 3.23354522e+00 1.23144889e+02 -6.4047 -3.5086 0.0016 0.0019 0.0020 3.0852 21.2222 30.7620 38.5457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2191 30.5974 38.5401 52.1822 72.9736 79.5857 91.7782 153.1274 181.4655 204.6464 268.8235 271.2551 312.1105 369.3633 379.9316 396.5285 403.6714 405.7021 449.0777 482.9086 501.2330 523.8948 560.9679 580.1548 610.5672 616.9504 617.5115 638.8192 692.1833 700.6221 705.7426 718.7275 761.4107 765.8723 798.0225 831.6290 838.9144 855.1276 915.3557 920.0688 937.8011 971.7991 973.4725 978.3602 990.1808 991.0793 996.1610 998.0199 1020.0177 1027.3202 1033.1703 1079.8625 1081.0575 1112.6015 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