Gaussian 09 GINC-KIMIK2026 CBGUSER 000200811 EM64L-G09RevD.01 4-Nov-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 248.21629999999988 0 1 AuxInfo=1/0/N:9,10,15,18,14,11,17,6,12,7,8,13,16,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:34SOO1NN1CC3C3CCC3C3C3C3CC3C2CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s7;;s1s11s12;s8s12;s12;s2s3s4;s1s5;s4;s6;s9;s9;s9;s10;s10;s10;s11;s14;s15;s15;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3069.inp" -scrdir="/scratch/" chk=000200811.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200811 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 32 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 14 15 15 15 18 18 18 13 17 8 16 16 16 18 31 17 7 9 10 19 8 11 14 20 21 22 23 24 25 13 26 13 14 15 27 28 29 30 32 33 34 1.7531 1.6974 1.4052 1.4091 1.2065 1.3896 1.4797 1.0201 1.1545 1.5146 1.5325 1.5331 1.1231 1.4076 1.3995 1.3958 1.0948 1.0943 1.1021 1.0953 1.0958 1.0961 1.3994 1.0944 1.4057 1.4042 1.4882 1.0886 1.1032 1.1018 1.0989 1.1083 1.1044 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 16 16 18 7 7 7 9 9 10 6 6 8 2 2 7 6 6 6 20 20 21 6 6 6 23 23 24 7 7 13 13 13 14 1 1 11 8 8 12 12 12 12 28 28 29 2 2 3 4 4 4 32 32 33 1 2 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 17 16 18 31 31 9 10 19 10 19 19 8 11 11 7 14 14 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 15 15 11 12 12 12 27 27 28 29 30 29 30 30 3 4 4 32 33 34 33 34 34 102.8832 118.8193 118.3074 118.8524 116.6161 109.4675 111.5702 108.2727 111.57 108.3552 107.479 121.6231 121.9258 116.4408 120.756 115.3434 123.682 112.0932 111.4275 110.8813 107.6256 107.0408 107.54 112.2385 111.3751 110.7942 107.6742 106.9675 107.5571 120.7646 119.0927 120.1427 117.9681 121.9282 120.0962 116.7083 121.1917 121.9997 119.1251 119.6932 121.1817 111.2165 112.2768 112.8334 106.8224 106.5709 106.7305 123.8602 106.4398 129.6217 110.6322 108.8295 112.5359 107.6756 107.9806 109.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 1 1 17 17 5 5 3 3 -1 -2 183.2165 estimate D2E/DX2|estimate D2E/DX2 179.7771 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 17 17 16 16 8 8 18 18 31 31 16 16 16 31 31 31 9 9 10 10 19 19 7 7 7 10 10 10 19 19 19 7 7 7 9 9 9 19 19 19 6 6 11 11 6 6 8 8 2 2 7 7 7 7 26 26 14 14 15 15 13 13 15 15 13 13 13 14 14 14 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 8 8 16 16 16 16 16 16 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 11 12 7 14 3 4 2 3 2 3 32 33 34 32 33 34 8 11 8 11 8 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 14 2 14 13 26 13 26 12 27 12 27 1 12 1 12 1 11 1 11 8 27 8 27 28 29 30 28 29 30 -109.3629 74.2079 76.4218 -108.7574 8.3322 -168.7228 -161.8538 21.3213 -10.4842 172.6909 -29.4402 -147.5508 91.4474 178.5566 60.446 -60.5557 -100.9585 77.8337 135.0525 -46.1553 16.9755 -164.2323 -62.8594 176.4529 56.7025 61.1298 -59.558 -179.3084 179.2582 58.5704 -61.18 68.1644 -52.6502 -172.3293 -54.6307 -175.4454 64.8755 -173.2834 65.902 -53.7771 -6.2315 179.3949 174.9134 0.5398 179.6224 -0.3201 -1.5262 178.5313 -174.1916 5.8827 0.4593 -179.4665 -174.8224 1.5758 5.1195 -178.4823 175.7141 -0.5244 -5.2825 178.479 -0.4685 179.456 -179.4909 0.4337 -70.1096 49.5285 170.194 108.873 -131.4889 -10.8234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9272 LenP2D= 29660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00316 0.00327 0.00395 0.00714 0.00919 0.01117 0.01248 0.01499 0.01588 0.01781 0.01850 0.01905 0.02015 0.02077 0.02098 0.02102 0.02126 0.02828 0.03975 0.04895 0.04951 0.05390 0.05459 0.05543 0.05577 0.05622 0.05929 0.06951 0.07131 0.07264 0.07321 0.07641 0.15053 0.15239 0.15792 0.15939 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16022 0.16045 0.16087 0.16101 0.16158 0.16292 0.18088 0.21156 0.22281 0.22984 0.24257 0.24656 0.24942 0.25004 0.25022 0.25247 0.26013 0.27171 0.27878 0.28967 0.29270 0.31066 0.31483 0.32374 0.32816 0.33156 0.33327 0.33374 0.33447 0.33495 0.33809 0.33965 0.34146 0.34179 0.34243 0.34313 0.34346 0.34896 0.35032 0.35296 0.36078 0.41628 0.43440 0.43956 0.44580 0.44602 0.45396 0.45570 0.47116 0.48224 0.50390 0.96538 1.34111 RFO step: Lambda=-5.35124385D-08. 1 2 3 0.00129481 0.00000129 0.00000000 0.00000050 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.53559 3.30874 2.70087 2.71541 2.36441 2.59227 2.76992 1.92822 2.26612 2.89028 2.93343 2.93265 2.08956 2.67650 2.67958 2.66342 2.09025 2.08955 2.08431 2.08989 2.08812 2.08911 2.65923 2.06862 2.68458 2.67271 2.86169 2.06860 2.09088 2.08836 2.08319 2.08128 2.08884 2.08895 1.76412 2.06132 2.13167 2.04758 2.10377 1.93587 1.94483 1.88258 1.94372 1.88045 1.87304 2.15214 2.10577 2.02528 2.11579 2.02621 2.13924 1.93874 1.92452 1.92782 1.88127 1.89342 1.89682 1.94570 1.94510 1.92111 1.88392 1.87594 1.88971 2.11828 2.08374 2.08117 2.02413 2.14749 2.11148 2.03261 2.10922 2.13928 2.11996 2.06882 2.09440 1.94187 1.94352 1.93661 1.86345 1.88200 1.89352 2.17507 1.87760 2.23052 1.88608 1.94060 1.94134 1.89709 1.89568 1.90201 3.19364 3.13859 -2.00576 1.20333 1.30288 -1.90397 -0.01315 3.12712 -3.13116 0.00905 -0.00849 3.13172 -0.01805 -2.09868 2.06128 -3.14013 1.06243 -1.06080 -1.97593 1.16614 2.13114 -1.00998 0.07956 -3.06155 -1.09006 3.10866 1.01180 1.08669 -0.99778 -3.09463 3.13634 1.05187 -1.04498 1.11883 -0.98742 -3.08432 -1.05289 3.12405 1.02715 -3.10702 1.06991 -1.02699 -0.05202 -3.12406 3.08912 0.01708 3.12195 -0.02140 -0.01920 3.12063 -3.07638 0.06110 -0.00100 3.13647 -3.06716 0.00567 0.07619 -3.13417 3.08060 0.01072 -0.07480 3.13850 -0.01294 3.13283 -3.14103 0.00474 -1.20156 0.87505 2.98620 1.92555 -2.28102 -0.16988 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00010 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 -0.00005 0.00002 -0.00010 0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00006 0.00008 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00009 -0.00008 -0.00001 0.00007 -0.00005 -0.00020 0.00026 -0.00007 -0.00002 -0.00001 0.00005 -0.00014 0.00013 0.00001 -0.00021 0.00016 0.00005 -0.00010 -0.00003 0.00002 0.00008 0.00002 0.00002 0.00010 0.00002 -0.00004 -0.00003 -0.00004 -0.00001 -0.00009 0.00005 0.00004 -0.00006 0.00007 -0.00001 -0.00003 -0.00009 0.00012 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00003 -0.00006 0.00003 -0.00006 0.00003 0.00004 0.00002 0.00002 -0.00003 0.00033 0.00032 0.00137 0.00142 -0.00046 -0.00031 -0.00072 -0.00056 0.00049 0.00065 0.00080 0.00078 0.00078 -0.00045 -0.00046 -0.00047 0.00133 0.00101 0.00131 0.00100 0.00116 0.00084 -0.00020 -0.00021 -0.00022 -0.00003 -0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00044 -0.00048 -0.00045 -0.00036 -0.00039 -0.00037 -0.00036 -0.00040 -0.00037 -0.00049 -0.00055 -0.00019 -0.00025 0.00048 0.00047 0.00019 0.00017 0.00008 0.00003 0.00012 0.00008 0.00000 0.00000 0.00002 0.00002 -0.00013 -0.00014 -0.00009 -0.00010 0.00008 0.00012 0.00004 0.00008 -0.00014 -0.00014 -0.00011 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00006 0.00000 -0.00001 0.00008 0.00008 0.00002 0.00004 0.00005 0.00004 -0.00006 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00007 0.00004 -0.00005 0.00010 -0.00012 0.00001 0.00006 0.00000 -0.00009 0.00009 0.00000 -0.00011 0.00009 0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00008 0.00005 -0.00006 -0.00005 0.00000 -0.00002 0.00039 0.00030 -0.00010 -0.00013 0.00085 0.00074 -0.00100 -0.00092 -0.00032 -0.00023 -0.00033 -0.00025 0.00104 0.00102 0.00106 0.00106 0.00104 0.00108 0.00048 0.00005 0.00043 -0.00001 0.00045 0.00002 -0.00014 -0.00013 -0.00018 -0.00004 -0.00003 -0.00008 0.00000 0.00001 -0.00004 0.00032 0.00029 0.00030 0.00030 0.00027 0.00028 0.00023 0.00020 0.00021 -0.00049 -0.00036 -0.00007 0.00005 0.00035 0.00030 -0.00005 -0.00011 0.00010 0.00006 -0.00002 -0.00006 -0.00001 0.00002 0.00004 0.00008 0.00005 0.00002 -0.00006 -0.00009 -0.00002 0.00003 0.00009 0.00013 0.00000 -0.00001 0.00001 -0.00011 -0.00012 -0.00011 0.00030 -0.00012 0.00008 -0.00010 0.00001 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00013 -0.00009 -0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00010 -0.00006 0.00002 0.00001 0.00000 -0.00024 0.00035 -0.00020 -0.00001 0.00004 0.00005 -0.00023 0.00022 0.00001 -0.00031 0.00024 0.00007 -0.00015 0.00000 0.00005 0.00008 0.00000 0.00002 0.00012 0.00002 -0.00004 -0.00002 -0.00007 -0.00002 -0.00008 0.00008 0.00001 -0.00004 0.00007 -0.00003 0.00000 -0.00010 0.00010 -0.00005 0.00008 -0.00003 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00002 0.00009 -0.00011 -0.00002 0.00004 -0.00001 0.00041 0.00027 0.00023 0.00019 0.00222 0.00216 -0.00146 -0.00122 -0.00104 -0.00079 0.00015 0.00040 0.00184 0.00181 0.00184 0.00061 0.00058 0.00061 0.00181 0.00106 0.00175 0.00099 0.00161 0.00085 -0.00034 -0.00034 -0.00041 -0.00007 -0.00007 -0.00013 0.00001 0.00000 -0.00006 -0.00012 -0.00019 -0.00015 -0.00005 -0.00012 -0.00009 -0.00013 -0.00020 -0.00016 -0.00098 -0.00092 -0.00026 -0.00020 0.00084 0.00076 0.00014 0.00006 0.00018 0.00009 0.00010 0.00001 -0.00001 0.00002 0.00006 0.00010 -0.00008 -0.00012 -0.00015 -0.00019 0.00006 0.00015 0.00013 0.00022 -0.00014 -0.00014 -0.00011 -0.00021 -0.00021 -0.00017 3.53589 3.30862 2.70095 2.71532 2.36442 2.59230 2.76995 1.92823 2.26615 2.89027 2.93356 2.93256 2.08955 2.67650 2.67957 2.66338 2.09027 2.08957 2.08433 2.08991 2.08815 2.08912 2.65924 2.06862 2.68456 2.67276 2.86168 2.06861 2.09090 2.08836 2.08321 2.08128 2.08885 2.08894 1.76402 2.06126 2.13169 2.04759 2.10377 1.93563 1.94518 1.88238 1.94370 1.88049 1.87308 2.15191 2.10599 2.02529 2.11548 2.02646 2.13931 1.93859 1.92452 1.92787 1.88135 1.89342 1.89684 1.94583 1.94511 1.92107 1.88390 1.87586 1.88969 2.11819 2.08381 2.08118 2.02409 2.14756 2.11145 2.03261 2.10912 2.13937 2.11991 2.06890 2.09437 1.94185 1.94356 1.93662 1.86344 1.88198 1.89352 2.17509 1.87764 2.23046 1.88609 1.94069 1.94122 1.89707 1.89572 1.90201 3.19405 3.13886 -2.00553 1.20352 1.30511 -1.90181 -0.01461 3.12589 -3.13220 0.00826 -0.00834 3.13212 -0.01621 -2.09688 2.06311 -3.13951 1.06301 -1.06019 -1.97411 1.16720 2.13288 -1.00899 0.08117 -3.06070 -1.09041 3.10831 1.01140 1.08662 -0.99785 -3.09476 3.13634 1.05188 -1.04504 1.11872 -0.98761 -3.08447 -1.05294 3.12392 1.02706 -3.10715 1.06971 -1.02715 -0.05300 -3.12498 3.08886 0.01688 3.12279 -0.02064 -0.01907 3.12069 -3.07620 0.06119 -0.00090 3.13648 -3.06717 0.00569 0.07625 -3.13407 3.08052 0.01060 -0.07495 3.13831 -0.01288 3.13298 -3.14090 0.00496 -1.20170 0.87491 2.98609 1.92534 -2.28123 -0.17005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.005023 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262371e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 14 15 15 15 18 18 18 13 17 8 16 16 16 18 31 17 7 9 10 19 8 11 14 20 21 22 23 24 25 13 26 13 14 15 27 28 29 30 32 33 34 1.871 1.7509 1.4292 1.4369 1.2512 1.3718 1.4658 1.0204 1.1992 1.5295 1.5523 1.5519 1.1057 1.4163 1.418 1.4094 1.1061 1.1057 1.103 1.1059 1.105 1.1055 1.4072 1.0947 1.4206 1.4143 1.5143 1.0947 1.1064 1.1051 1.1024 1.1014 1.1054 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 16 16 18 7 7 7 9 9 10 6 6 8 2 2 7 6 6 6 20 20 21 6 6 6 23 23 24 7 7 13 13 13 14 1 1 11 8 8 12 12 12 12 28 28 29 2 2 3 4 4 4 32 32 33 1 2 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 17 16 18 31 31 9 10 19 10 19 19 8 11 11 7 14 14 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 15 15 11 12 12 12 27 27 28 29 30 29 30 30 3 4 4 32 33 34 33 34 34 101.0768 118.1049 122.1357 117.318 120.5374 110.9173 111.4304 107.8637 111.3667 107.742 107.3171 123.3083 120.6519 116.0398 121.2259 116.0934 122.5695 111.0815 110.2667 110.4557 107.7887 108.4848 108.6799 111.4805 111.4458 110.0715 107.9409 107.4832 108.2722 121.3682 119.3893 119.2424 115.974 123.0423 120.9789 116.46 120.8494 122.5715 121.4647 118.5346 120.0002 111.2609 111.3553 110.9599 106.7679 107.8305 108.4905 124.6223 107.5784 127.7993 108.0643 111.1882 111.2304 108.6954 108.6142 108.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 1 17 5 3 -1 182.9823 -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 17 17 16 16 8 8 18 18 31 31 16 16 16 31 31 31 9 9 10 10 19 19 7 7 7 10 10 10 19 19 19 7 7 7 9 9 9 19 19 19 6 6 11 11 6 6 8 8 2 2 7 7 7 7 26 26 14 14 15 15 13 13 15 15 13 13 13 14 14 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 8 8 16 16 16 16 16 16 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 11 12 7 14 3 4 2 3 2 3 32 33 34 32 33 34 8 11 8 11 8 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 14 2 14 13 26 13 26 12 27 12 27 1 12 1 12 1 11 1 11 8 27 8 27 28 29 30 28 29 -114.9216 68.9459 74.6497 -109.0893 -0.7535 179.1706 -179.4025 0.5184 -0.4867 179.4342 -1.0344 -120.2457 118.1024 -179.916 60.8728 -60.7791 -113.2122 66.8151 122.1052 -57.8675 4.5587 -175.414 -62.4561 178.1129 57.9721 62.2626 -57.1684 -177.3093 179.6989 60.2678 -59.873 64.1043 -56.5751 -176.7185 -60.326 178.9946 58.8512 -178.0193 61.3013 -58.8421 -2.9804 -178.9954 176.9935 0.9785 178.8745 -1.2263 -1.1001 178.7991 -176.2634 3.5006 -0.0575 179.7065 -175.7353 0.3247 4.3653 -179.5747 176.5054 0.6143 -4.2859 179.823 -0.7414 179.498 -179.9677 0.2717 -68.8444 50.1369 171.0964 110.3259 -130.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21629999999988 AuxInfo=1/0/N:9,10,15,18,14,11,17,6,12,7,8,13,16,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:34SOO1NN1CC3C3CCC3C3C3C3CC3C2CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s7;;s1s11s12;s8s12;s12;s2s3s4;s1s5;s4;s6;s9;s9;s9;s10;s10;s10;s11;s14;s15;s15;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.889733 0.000000 6.638626 2.309910 0.000000 8.022768 2.241626 2.350518 0.000000 2.850739 7.303992 7.263681 9.174476 0.000000 5.227988 2.924632 3.406555 4.082694 6.878112 0.000000 4.009790 2.445162 3.304786 4.290828 5.704045 1.514570 0.000000 4.492249 1.405157 2.772893 3.557997 5.981514 2.551666 1.407620 0.000000 5.746441 3.775679 3.224396 4.469459 6.831750 1.532456 2.487851 3.437846 0.000000 5.392481 4.168427 4.932297 5.331010 7.405385 1.533120 2.520261 3.717496 2.535028 0.000000 2.690186 3.688032 4.416573 5.650423 4.582458 2.548380 1.399478 2.386263 3.228359 3.006680 0.000000 2.757189 3.660977 4.673555 5.815068 4.167557 4.374813 2.860394 2.414061 5.092892 5.152487 2.453434 0.000000 1.753112 4.143004 4.985060 6.276858 3.694411 3.833314 2.433203 2.742882 4.482313 4.342472 1.399424 1.405723 0.000000 4.041086 2.366777 3.605184 4.481695 5.353555 3.855309 2.471586 1.395764 4.646363 4.885744 2.806357 1.404174 2.408149 0.000000 3.112306 4.870670 5.823111 6.946545 3.986279 5.862874 4.348522 3.780443 6.529747 6.600436 3.822423 1.488190 2.530509 2.506425 0.000000 6.779929 1.409109 1.206495 1.389600 7.800119 3.266189 3.185911 2.422600 3.579204 4.695190 4.470917 4.622997 5.043890 3.362939 5.799001 0.000000 1.697373 6.588633 6.839263 8.578975 1.154454 6.077044 4.861819 5.213270 6.230430 6.495349 3.645931 3.358298 2.698411 4.629253 3.360572 7.235268 0.000000 9.241400 3.615289 2.913525 1.479694 10.100486 5.267660 5.565574 4.853527 5.322662 6.551953 6.894671 7.004096 7.505997 5.676802 8.053009 2.463854 9.624607 0.000000 6.099683 2.426468 3.123410 3.181361 7.767532 1.123117 2.149885 2.629387 2.166519 2.155503 3.432451 4.836741 4.572130 4.019167 6.295537 2.670049 6.972173 4.407952 0.000000 5.245853 4.547264 3.963737 5.474131 6.156929 2.192958 2.782828 3.912009 1.094805 2.820381 3.027620 5.085706 4.249747 4.932532 6.458546 4.459873 5.606984 6.315189 3.099713 0.000000 6.746478 4.464802 3.805979 4.722655 7.841379 2.184300 3.452449 4.362277 1.094294 2.797864 4.230323 6.156776 5.533296 5.642553 7.605857 4.103480 7.255962 5.420565 2.503375 1.766805 0.000000 5.997666 3.458853 2.312544 3.942320 6.748562 2.183354 2.718474 3.264204 1.102103 3.496260 3.570265 4.974534 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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|34 H 1S|2S 0.74102 1.22738 0.97739 1.00696 1.09318 0.81493 1.79345 1.80815 1.79599 0.21085 0.20858 0.21102 0.64764 0.83596 0.67486 0.29682 0.77191 0.51143 1.13225 0.85943 0.93745 0.89536 1.02318 1.29864 1.14655 0.21824 0.47570 0.34464 1.13243 0.85923 0.97173 0.83533 1.25427 1.07267 1.09290 0.38641 0.38160 0.22856 1.15916 0.83121 0.82538 0.71019 0.93995 1.18957 0.97534 0.10677 0.48214 0.15188 1.16038 0.82962 0.95366 0.70658 0.83997 0.88758 1.00977 0.18182 0.21093 0.15973 1.17427 0.81408 0.71960 0.60966 0.89975 0.86239 0.87667 0.18109 0.05004 0.03312 1.17436 0.81380 0.75651 0.39244 0.92248 0.90573 0.77588 -0.21005 -0.20056 0.19293 1.17440 0.81378 0.77070 0.35530 0.75064 0.96057 0.83845 -0.01142 -0.02287 0.18673 1.17421 0.81429 0.72502 0.69672 0.92681 0.93871 0.85929 0.21659 0.24140 0.12263 1.17423 0.81428 0.72597 0.69748 0.92245 0.88687 0.91183 0.21210 0.17373 0.20642 1.17434 0.81387 0.75145 0.54507 0.92579 0.93899 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2.538544 3.611708 0.000000 5.582140 4.118499 4.884159 5.508048 7.781544 1.551890 2.545999 3.683327 2.563861 0.000000 2.797663 3.735490 4.390963 5.758257 4.768734 2.561499 1.417973 2.404157 3.174072 3.106343 0.000000 2.871321 3.728411 4.780925 5.836690 4.201141 4.439361 2.910143 2.463293 5.205008 5.193327 2.480085 0.000000 1.870953 4.199141 5.009980 6.335838 3.813552 3.862959 2.463374 2.773254 4.476385 4.418264 1.407206 1.420618 0.000000 4.155760 2.408565 3.728508 4.476162 5.394868 3.894954 2.478247 1.409420 4.804933 4.851020 2.798956 1.414337 2.403839 0.000000 3.225134 4.953661 5.981973 6.943542 3.952881 5.953665 4.424404 3.851551 6.675215 6.660566 3.879680 1.514343 2.580198 2.549205 0.000000 6.931445 1.436935 1.251191 1.371768 7.892827 3.345839 3.213818 2.458143 3.896900 4.700482 4.504832 4.689536 5.085700 3.419004 5.885917 0.000000 1.750909 6.718409 6.936480 8.662315 1.199177 6.246528 5.016736 5.333180 6.335175 6.799033 3.794404 3.399012 2.797302 4.682024 3.359039 7.341599 0.000000 9.405885 3.674479 2.929233 1.465781 10.167066 5.351128 5.608419 4.916613 5.637560 6.560007 6.941214 7.098824 7.566205 5.772301 8.170169 2.483819 9.722379 0.000000 6.235379 2.482445 2.940522 3.418175 7.904482 1.105750 2.144653 2.651178 2.162973 2.156992 3.445486 4.903059 4.606535 4.057748 6.388708 2.659758 7.097861 4.415616 0.000000 5.154328 4.789324 4.228288 5.937454 6.389240 2.206433 2.823775 4.074084 1.106113 2.844919 2.931234 5.172998 4.203551 5.074704 6.580153 4.793165 5.713720 6.667055 3.095018 0.000000 6.741326 4.717111 4.002733 5.271342 8.051778 2.195777 3.498080 4.524385 1.105741 2.791549 4.189679 6.270479 5.534232 5.799054 7.754523 4.437705 7.379530 5.785682 2.502956 1.787028 0.000000 5.973414 3.824719 2.607920 4.482682 6.833286 2.196117 2.777134 3.513227 1.102970 3.522260 3.497552 5.129597 4.604788 4.624675 6.533772 3.378410 6.302542 5.030532 2.501794 1.792665 1.794557 0.000000 4.997466 4.881770 5.541802 6.442848 7.279731 2.210965 2.852184 4.163713 2.835217 1.105922 2.880336 5.190902 4.167829 5.148064 6.595939 5.505337 6.268989 7.500799 3.093641 2.669135 3.151680 3.855899 0.000000 5.691936 3.995729 5.273810 5.516805 8.110681 2.209819 2.792027 3.647160 3.532479 1.104985 3.380890 5.102589 4.494828 4.708772 6.499499 4.839010 7.060177 6.699213 2.520077 3.861241 3.809314 4.377741 1.787991 0.000000 6.617899 4.773199 5.304527 5.782889 8.740266 2.192736 3.501104 4.572510 2.801672 1.105509 4.144470 6.258879 5.491398 5.829713 7.740066 5.142841 7.792419 6.669270 2.483511 3.190242 2.573873 3.801380 1.783206 1.791408 0.000000 2.869037 4.642055 5.076424 6.541201 4.920106 2.758882 2.175410 3.405400 3.063017 2.944914 1.094667 3.458183 2.164148 3.893275 4.743773 5.299570 3.933168 7.650411 3.813647 2.495136 3.965047 3.609274 2.362383 3.420211 3.887839 0.000000 5.046042 2.581995 3.972848 4.334601 6.015372 4.751122 3.450661 2.158407 5.673101 5.744506 3.892989 2.178725 3.409889 1.094656 2.763438 3.506859 5.423547 5.594140 4.714522 6.044776 6.621135 5.382407 6.142253 5.516285 6.671702 4.987477 0.000000 3.301621 5.581043 6.209964 7.439790 3.140749 6.442912 4.937221 4.456992 6.935939 7.257776 4.284532 2.175455 2.971871 3.223448 1.106443 6.316118 2.842570 8.554328 6.935016 6.749471 8.038503 6.687412 7.123251 7.236679 8.318599 5.052047 3.434681 0.000000 2.971719 5.695292 6.904803 7.792765 4.095149 6.439462 4.940453 4.543057 7.235960 6.918346 4.206882 2.175624 2.854779 3.339451 1.105114 6.751466 3.376061 9.081281 6.954433 7.048152 8.297179 7.234401 6.739635 6.670807 8.020944 4.933815 3.624963 1.775108 0.000000 4.309514 4.898739 6.068708 6.732860 4.895162 6.425509 4.919750 4.055246 7.242453 7.196784 4.645651 2.168590 3.478526 2.649814 1.102375 5.831085 4.416965 7.945398 6.690929 7.289641 8.296415 7.027875 7.273829 6.942786 8.251115 5.603343 2.407672 1.785051 1.791434 0.000000 8.383682 2.320740 3.222988 1.020368 9.617095 4.636179 4.651149 3.749732 5.499774 5.609022 5.998781 5.938459 6.517604 4.543139 6.991458 2.051250 8.987820 2.170146 3.684882 6.477587 5.823879 5.191909 6.585957 5.417191 5.904283 6.819825 4.304396 7.612531 7.762303 6.694946 0.000000 9.203338 3.935580 2.471147 2.088708 9.731872 5.238467 5.517407 4.962027 5.231585 6.570743 6.770743 7.052974 7.422914 5.826869 8.143348 2.539637 9.373505 1.101368 4.431123 6.212527 5.382299 4.473760 7.425090 6.879340 6.677008 7.415683 5.753428 8.400559 9.098852 8.014449 3.019647 0.000000 10.078133 4.294841 3.691052 2.131090 11.009617 5.594288 6.103723 5.569494 5.871345 6.637927 7.485545 7.884263 8.245038 6.561446 9.034194 3.217374 10.506972 1.105365 4.573576 6.953274 5.820713 5.391716 7.639862 6.771334 6.573100 8.106495 6.455916 9.471476 9.894789 8.844212 2.575860 1.793124 0.000000 10.028921 4.283213 3.674385 2.131659 10.644079 6.320085 6.413033 5.547483 6.650066 7.543130 7.706322 7.554146 8.184884 6.201293 8.474949 3.205714 10.261353 1.105425 5.405455 7.648860 6.857717 5.990860 8.476534 7.611518 7.707660 8.491529 5.835545 8.838286 9.418528 8.119663 2.576026 1.792261 1.799585 0.000000 0.6208958 0.2024487 0.1771130 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= 211 211 212 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9231 LenP2D= 29369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.89D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1161.44669687917 -1161.32040608859 0.126290790580 -1161.73335649234 -0.412950403752 -1161.72780212063 0.005554371709 -1161.82912369670 -0.101321576065 -1161.88666702312 -0.057543326420 -1161.88865487948 -0.001987856369 -1161.88890553129 -0.000250651801 -1161.88892244464 -0.000016913356 -1161.88892456408 -0.000002119437 -1161.88893298873 -0.000008424653 -1161.88893322657 -0.000000237837 -1161.88893302351 0.000000203062 -1161.88893331803 -0.000000294518 -1161.88893333199 -0.000000013968 -1161.88893333293 -0.000000000932 -1161.88893333298 -0.000000000055 -1161.88893333300 -0.000000000020 -1161.88893333298 0.000000000017 -1161.88893333 19 1.158113253988e+03 -5.559830379782e+03 1.823004354726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35265451e+00 6.86095147e-02 -1.48313457e+00 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 16 8 8 7 7 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 1 1 1 0.036993294 -0.021872790 -0.026520751 -0.004962144 0.000897327 -0.014572159 0.016635811 0.000625178 0.062603702 -0.002860614 0.013323192 0.019900724 0.041311498 0.037542555 0.082218049 -0.009743071 0.002127000 -0.005552720 -0.007482867 0.001412915 -0.000678857 -0.000266714 0.003313059 -0.003137670 -0.004716667 0.004112491 0.010548005 -0.001667432 -0.003079617 -0.003592747 0.000068881 -0.006608682 0.001355330 -0.004263285 0.008074396 -0.002106906 -0.029172039 0.001636678 0.004849361 0.004516423 -0.003753554 0.001314823 0.010320372 0.013046632 -0.002641729 -0.031497677 -0.003660703 -0.059584640 -0.030704455 -0.025587667 -0.058398533 -0.003887950 -0.009623873 0.000884939 0.008856990 -0.002468447 0.003057082 0.007428418 -0.002899230 0.000265883 -0.004985231 -0.006263008 0.000101440 -0.000157872 0.000428199 0.000246956 0.005792639 -0.002234382 0.002871842 0.000594781 0.001369693 -0.006187921 -0.004493422 -0.003942895 0.001543897 0.001598345 0.000731780 -0.000853283 -0.001132656 0.002654808 -0.001034165 0.002577070 0.000171022 0.001833776 0.002552426 -0.001727683 -0.000568193 -0.004016768 0.000871961 -0.000108428 0.005068870 -0.002708533 -0.002037589 0.002296669 -0.000119157 -0.005855632 -0.000735371 0.001281005 0.000795618 0.000133750 0.002930330 -0.000959504 0.082218049 0.016953324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.91002592226 -1161.91004337025 -0.000017447991 -1161.91004334198 0.000000028276 -1161.91004344882 -0.000000106841 -1161.91004346488 -0.000000016060 -1161.91004347142 -0.000000006542 -1161.91004347186 -0.000000000437 -1161.91004347188 -0.000000000023 -1161.91004347191 -0.000000000035 -1161.91004347 9 1.157067019781e+03 -5.508736832441e+03 1.798158972227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 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 -88.142271 -18.814579 -18.758198 -14.046900 -14.021803 -10.058440 -9.979459 -9.961956 -9.958433 -9.944114 -9.941406 -9.930911 -9.926771 -9.922187 -9.916404 -9.902229 -9.889976 -9.880320 -7.742710 -5.766740 -5.760580 -5.751276 -1.019695 -0.945368 -0.868430 -0.840052 -0.809742 -0.756464 -0.737336 -0.699323 -0.690762 -0.657863 -0.632923 -0.615669 -0.578958 -0.572273 -0.546146 -0.527227 -0.503485 -0.469219 -0.461719 -0.441361 -0.423664 -0.421775 -0.408847 -0.397794 -0.396161 -0.389280 -0.380014 -0.378972 -0.374724 -0.365965 -0.357622 -0.353119 -0.347764 -0.341788 -0.336733 -0.331296 -0.318737 -0.308509 -0.303226 -0.297457 -0.294918 -0.285874 -0.269802 -0.250441 -0.240542 -0.234528 -0.231365 -0.223002 -0.063431 -0.055433 -0.051978 -0.017593 -0.011451 -0.002830 0.029988 0.039340 0.063095 0.077754 0.084133 0.091190 0.100580 0.105064 0.114328 0.121427 0.123558 0.131924 0.137695 0.143522 0.149002 0.154229 0.157275 0.163270 0.167954 0.168418 0.178235 0.186429 0.188182 0.200498 0.203475 0.214323 0.219830 0.223445 0.227981 0.230917 0.239234 0.250748 0.262927 0.267093 0.270725 0.274904 0.285460 0.293225 0.305218 0.311651 0.320710 0.323821 0.334261 0.337203 0.341310 0.351640 0.358052 0.369978 0.378281 0.385414 0.396235 0.403823 0.413463 0.421502 0.424180 0.430208 0.437310 0.448587 0.452958 0.460638 0.462045 0.474969 0.491544 0.494706 0.495333 0.520954 0.547906 0.550395 0.554817 0.565299 0.573246 0.579751 0.608141 0.612297 0.621021 0.633192 0.646785 0.662848 0.698934 0.711818 0.723717 0.758242 0.789140 0.794115 0.814544 0.818826 0.844919 0.863811 0.873788 0.877780 0.889848 0.902644 0.919824 0.943520 0.946708 0.982883 0.984499 0.999256 1.040043 1.048177 1.062679 1.075974 1.086738 1.098477 1.104907 1.113563 1.118685 1.134682 1.145924 1.180852 1.194340 1.204676 1.234653 1.265303 1.280732 1.306888 1.329758 1.365524 1.392698 1.451545 1.688900 1.742777 5.106523 5.131933 5.182345 7.433260 22.297181 22.364557 22.443636 22.516375 22.533175 22.564343 22.604416 22.628618 22.633327 22.677619 22.685925 22.700865 22.797096 31.450722 31.475675 41.531381 41.543708 191.687448 121.096141 29.115608 29.117244 22.046332 22.048006 15.959445 15.955739 15.950524 15.954490 15.958184 15.955650 15.954019 15.953229 15.953186 15.958535 15.955524 15.956915 15.956837 18.393571 17.452578 17.462216 17.474616 2.428747 2.749104 2.058909 2.205812 1.608930 1.843692 1.684739 1.518663 1.772767 1.707344 1.532043 1.352822 1.822819 1.419636 1.591076 1.384249 1.717345 1.575402 1.316172 1.646031 1.245051 1.769649 1.373113 1.170224 1.694980 1.087681 1.332553 1.303230 1.323957 1.186319 1.433187 1.511963 1.558949 1.051452 1.362822 1.385266 1.400741 1.820426 1.432773 1.270361 1.416018 1.517423 2.213377 1.873120 2.183489 1.921148 1.508379 1.620966 1.681501 1.704438 1.715015 2.402136 2.442433 1.901421 2.168234 1.939466 1.785650 1.798303 1.209741 1.301614 1.324031 1.303512 1.052546 1.288198 1.158496 1.078528 1.423365 0.950011 1.326562 1.219154 1.165815 1.043680 1.282340 1.107437 1.441241 1.043284 1.261767 1.436869 1.107147 1.853568 1.262330 1.226371 1.332740 1.499305 1.351218 1.409829 1.521807 1.746535 1.452407 1.457100 1.515772 1.839230 1.567160 1.482523 1.965361 1.563109 1.566394 1.921812 1.734992 1.672493 1.756751 2.258110 1.902303 2.066732 2.117795 2.256856 1.745594 2.158420 2.069132 2.010718 1.892948 1.991272 1.992376 1.907658 2.357182 2.114998 2.052655 1.995751 2.201482 2.153765 2.107584 2.187914 2.283593 2.296336 2.420342 2.023675 2.955887 2.512459 2.986850 2.285802 2.268920 2.096468 2.367249 2.815933 2.407423 2.666767 2.684298 2.889027 2.766252 3.168064 2.965165 2.954248 2.950677 2.789395 2.732662 3.026845 3.051799 2.896805 2.695633 2.961451 3.033897 3.022647 2.675820 2.564350 2.830439 2.847073 2.709885 2.707408 2.645960 2.836457 2.681632 2.570000 3.007580 2.801545 2.989478 2.730512 2.906301 2.763515 2.853973 2.785857 3.792159 3.273451 3.254685 3.093633 5.124225 5.397187 13.872303 13.839583 13.881078 29.777693 57.407896 57.394999 57.407329 57.406986 57.397202 57.408883 57.408712 57.392507 57.396732 57.387634 57.393600 57.398541 57.387090 80.073665 80.061437 105.842701 105.845579 495.294497 1.157067019781D+03 PT3702.300S Sat Nov 4 18:17:27 2017 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 34 S O O N N 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 H H H 0.372489 -0.331440 -0.215133 -0.371601 0.059956 -0.220675 0.476464 0.183701 -0.715672 -0.725353 -0.343210 0.626009 -0.540590 -0.579208 -0.842040 0.255723 -0.410997 -0.615009 0.226803 0.213560 0.214538 0.279269 0.208608 0.227761 0.225570 0.263279 0.267418 0.267262 0.246573 0.235807 0.326252 0.269184 0.233374 0.231326 0.00000 -10.05844 -9.97946 -9.96196 -9.95843 -9.94411 -9.94141 -9.93091 -9.92677 -9.92219 -9.91640 -9.90223 -9.88998 -9.88032 -7.74271 -5.76674 -5.76058 -5.75128 -1.01969 -0.94537 -0.86843 -0.84005 -0.80974 -0.75646 -0.73734 -0.69932 -0.69076 -0.65786 -0.63292 -0.61567 -0.57896 -0.57227 -0.54615 -0.52723 -0.50349 -0.46922 -0.46172 -0.44136 -0.42366 -0.42177 -0.40885 -0.39779 -0.39616 -0.38928 -0.38001 -0.37897 -0.37472 -0.36596 -0.35762 -0.35312 -0.34776 -0.34179 -0.33673 -0.33130 -0.31874 -0.30851 -0.30323 -0.29746 -0.29492 -0.28587 -0.26980 -0.25044 -0.24054 -0.23453 -0.23137 -0.22300 -0.06343 -0.05543 -0.05198 -0.01759 -0.01145 -0.00283 0.02999 0.03934 0.06310 0.07775 0.08413 0.09119 0.10058 0.10506 0.11433 0.12143 0.12356 0.13192 0.13769 0.14352 0.14900 0.15423 0.15727 0.16327 0.16795 0.16842 0.17824 0.18643 0.18818 0.20050 0.20348 0.21432 0.21983 0.22344 0.22798 0.23092 0.23923 0.25075 0.26293 0.26709 0.27073 0.27490 0.28546 0.29322 0.30522 0.31165 0.32071 0.32382 0.33426 0.33720 0.34131 0.35164 0.35805 0.36998 0.37828 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74108 1.22728 0.97864 1.00646 1.10112 0.83151 1.79250 1.80473 1.79699 0.21134 0.20951 0.21104 0.62965 0.78586 0.68277 0.37846 0.73225 0.56990 1.13231 0.85939 0.94063 0.90531 1.01115 1.29976 1.12914 0.23542 0.48043 0.35077 1.13252 0.85917 0.97400 0.85482 1.24606 1.08350 1.05490 0.40689 0.39633 0.24418 1.15908 0.83131 0.82039 0.68902 0.95382 1.18902 0.98625 0.10624 0.46887 0.16738 1.16050 0.82956 0.96193 0.74197 0.81990 0.89856 0.97128 0.20322 0.21834 0.18313 1.17430 0.81407 0.72093 0.61519 0.90436 0.85434 0.86533 0.19367 0.05544 0.02621 1.17440 0.81383 0.75651 0.41515 0.90984 0.89998 0.77250 -0.20294 -0.22299 0.18779 1.17444 0.81383 0.76815 0.37960 0.74198 0.94703 0.83973 -0.01030 0.00140 0.18304 1.17426 0.81432 0.72509 0.70301 0.91855 0.92479 0.86020 0.20865 0.23440 0.13597 1.17427 0.81430 0.72541 0.70111 0.91844 0.88197 0.89900 0.21417 0.17922 0.19680 1.17436 0.81391 0.75147 0.55354 0.91631 0.93207 0.77379 -0.00326 0.23185 0.22687 1.17442 0.81394 0.75875 0.38422 0.91327 0.89441 0.76490 -0.22467 -0.21698 0.15928 1.17443 0.81381 0.73579 0.69942 0.78151 0.93239 0.85038 0.06187 0.13042 0.27155 1.17435 0.81396 0.75125 0.56188 0.91304 0.92450 0.79017 0.13281 0.23869 0.25372 1.17417 0.81430 0.72176 0.73505 0.91752 0.88914 0.93342 0.21269 0.18702 0.23061 1.17454 0.81431 0.80015 0.13852 0.84274 0.79077 0.82637 0.08973 0.14981 0.10230 1.17465 0.81399 0.79062 0.46176 0.82428 0.83294 0.87293 0.20918 0.19985 0.16604 1.17424 0.81444 0.73211 0.69923 0.85331 0.95288 0.88510 0.12722 0.20363 0.16059 0.51822 0.25338 0.51187 0.28147 0.51108 0.28017 0.50759 0.22150 0.51187 0.27784 0.51072 0.26275 0.51070 0.27058 0.51338 0.22157 0.51157 0.22906 0.50472 0.22762 0.50565 0.25018 0.51149 0.25768 0.48978 0.17549 0.50469 0.22245 0.51108 0.25689 0.51091 0.25545 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 34 S O O N N 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 H H H 0.308911 -0.344308 -0.252375 -0.371375 0.011633 -0.223845 0.495926 0.161094 -0.699233 -0.704700 -0.370910 0.578461 -0.451575 -0.554376 -0.815667 0.270757 -0.346232 -0.602758 0.228406 0.206655 0.208745 0.270910 0.210282 0.226537 0.218717 0.265045 0.259370 0.267662 0.244175 0.230822 0.334723 0.272858 0.232030 0.233635 0.00000 -2.40820311e+00 -1.36648510e-01 -1.57582896e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1210 -0.3473 -4.0054 7.3233 -108.7929 -105.6504 -123.6249 -8.6691 -8.7870 -6.0741 3.8965 7.0390 -10.9355 -8.6691 -8.7870 -6.0741 -317.8322 28.5224 -2.2827 -38.2120 9.6683 -55.3538 -50.6852 3.1852 -4.8362 -17.4622 -5756.8080 -1735.2363 -774.6757 -409.7501 -180.7061 -81.9033 -14.9692 86.7432 -3.7066 -1260.5308 -1229.1717 -428.2813 -82.4391 16.7585 -63.3763 0 -1161.9100435 7.182E-9 2.22E-5 2.8969629,5.2333046,-8.1302675,-6.4452659,-6.5329455,-4.5159332 C01 [X(C13H16N2O2S1)] -2.4082031 -0.1366485 -1.575829 @ 0.000029741 0.000019361 0.000012206 -0.000054337 -0.000072885 -0.000010124 -0.000006073 -0.000017761 0.000012277 -0.000016520 0.000015077 0.000007263 0.000045991 0.000058600 0.000070667 -0.000023861 -0.000023056 -0.000021146 0.000011773 -0.000005265 -0.000013722 0.000037161 0.000039733 0.000005919 -0.000002795 0.000013760 0.000004603 -0.000002949 0.000011793 0.000016392 -0.000026881 0.000009060 -0.000000855 -0.000001753 0.000010394 -0.000006276 0.000012860 -0.000012064 0.000009849 -0.000007689 0.000000801 0.000016959 -0.000005735 -0.000000597 -0.000002640 0.000042802 0.000026896 -0.000000655 -0.000064700 -0.000066896 -0.000088489 -0.000013865 -0.000019159 0.000012949 0.000018389 0.000008901 0.000002596 0.000012840 -0.000000732 -0.000002405 -0.000006096 -0.000008915 0.000000850 -0.000001575 0.000007897 0.000007526 0.000008961 -0.000008169 -0.000003402 0.000000996 0.000003040 -0.000012915 -0.000002112 -0.000008159 0.000000853 0.000008112 0.000000152 -0.000002341 0.000001717 0.000006655 -0.000003874 0.000002467 0.000006514 0.000006488 0.000003489 0.000003250 -0.000000241 -0.000008015 0.000009404 -0.000001763 0.000003780 0.000001054 -0.000011736 0.000000648 -0.000003259 -0.000002093 0.000002001 -0.000004268 0.000001228 0.000001228 -0.000001156 -0.000003948 248.21629999999988 AuxInfo=1/0/N:9,10,15,18,14,11,17,6,12,7,8,13,16,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:34SOO1NN1CC3C3CCC3C3C3C3CC3C2CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s7;;s1s11s12;s8s12;s12;s2s3s4;s1s5;s4;s6;s9;s9;s9;s10;s10;s10;s11;s14;s15;s15;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000200811 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:9,10,15,18,14,11,17,6,12,7,8,13,16,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:34SOO1NN1CC3C3CCC3C3C3C3CC3C2CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s7;;s1s11s12;s8s12;s12;s2s3s4;s1s5;s4;s6;s9;s9;s9;s10;s10;s10;s11;s14;s15;s15;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28896.inp" -scrdir="/scratch/" chk=000200811-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200811 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 32 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000136 0.000037 0.028818 0.009484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.450578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.6007947794 220 508 220 70 70 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 34 34 34 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 0 248.21629999999988 AuxInfo=1/0/N:9,10,15,18,14,11,17,6,12,7,8,13,16,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:34SOO1NN1CC3C3CCC3C3C3C3CC3C2CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s7;;s1s11s12;s8s12;s12;s2s3s4;s1s5;s4;s6;s9;s9;s9;s10;s10;s10;s11;s14;s15;s15;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.065550 0.000000 6.752030 2.381857 0.000000 8.200075 2.266525 2.356080 0.000000 2.949118 7.423133 7.363339 9.214458 0.000000 5.340789 2.998406 3.367436 4.336152 7.092867 0.000000 4.146099 2.479431 3.272906 4.409199 5.885730 1.529471 0.000000 4.640397 1.429237 2.830601 3.601339 6.104066 2.593159 1.416341 0.000000 5.739476 4.034105 3.412673 4.945315 7.013738 1.552305 2.538544 3.611708 0.000000 5.582141 4.118499 4.884159 5.508047 7.781544 1.551890 2.546000 3.683327 2.563861 0.000000 2.797663 3.735491 4.390963 5.758257 4.768733 2.561499 1.417974 2.404157 3.174072 3.106343 0.000000 2.871321 3.728411 4.780925 5.836690 4.201141 4.439362 2.910143 2.463293 5.205007 5.193327 2.480085 0.000000 1.870952 4.199141 5.009980 6.335838 3.813551 3.862960 2.463375 2.773254 4.476385 4.418264 1.407206 1.420618 0.000000 4.155760 2.408565 3.728508 4.476161 5.394868 3.894954 2.478247 1.409420 4.804933 4.851020 2.798956 1.414337 2.403839 0.000000 3.225134 4.953662 5.981973 6.943542 3.952881 5.953665 4.424404 3.851551 6.675214 6.660567 3.879680 1.514344 2.580198 2.549205 0.000000 6.931445 1.436935 1.251192 1.371767 7.892827 3.345839 3.213817 2.458143 3.896900 4.700483 4.504832 4.689536 5.085701 3.419004 5.885918 0.000000 1.750908 6.718410 6.936480 8.662315 1.199176 6.246529 5.016737 5.333181 6.335175 6.799033 3.794404 3.399012 2.797302 4.682025 3.359040 7.341600 0.000000 9.405884 3.674478 2.929233 1.465781 10.167065 5.351128 5.608418 4.916613 5.637560 6.560007 6.941214 7.098823 7.566205 5.772300 8.170169 2.483819 9.722379 0.000000 6.235379 2.482445 2.940522 3.418174 7.904482 1.105750 2.144653 2.651178 2.162973 2.156992 3.445486 4.903059 4.606535 4.057748 6.388708 2.659758 7.097861 4.415617 0.000000 5.154328 4.789324 4.228288 5.937453 6.389239 2.206433 2.823774 4.074084 1.106113 2.844918 2.931233 5.172997 4.203551 5.074703 6.580153 4.793166 5.713719 6.667055 3.095018 0.000000 6.741326 4.717111 4.002732 5.271342 8.051777 2.195777 3.498080 4.524385 1.105741 2.791548 4.189679 6.270479 5.534232 5.799054 7.754523 4.437705 7.379530 5.785682 2.502957 1.787028 0.000000 5.973415 3.824720 2.607920 4.482682 6.833286 2.196117 2.777134 3.513228 1.102970 3.522260 3.497553 5.129597 4.604789 4.624676 6.533773 3.378411 6.302543 5.030532 2.501794 1.792665 1.794556 0.000000 4.997467 4.881770 5.541802 6.442848 7.279731 2.210965 2.852184 4.163712 2.835217 1.105922 2.880336 5.190902 4.167829 5.148064 6.595939 5.505338 6.268989 7.500799 3.093641 2.669134 3.151680 3.855899 0.000000 5.691936 3.995729 5.273810 5.516805 8.110681 2.209818 2.792028 3.647159 3.532478 1.104985 3.380890 5.102590 4.494828 4.708771 6.499499 4.839011 7.060178 6.699213 2.520077 3.861240 3.809314 4.377741 1.787991 0.000000 6.617900 4.773200 5.304527 5.782888 8.740266 2.192737 3.501105 4.572510 2.801672 1.105509 4.144470 6.258880 5.491399 5.829714 7.740066 5.142842 7.792420 6.669270 2.483511 3.190242 2.573874 3.801380 1.783206 1.791408 0.000000 2.869037 4.642056 5.076424 6.541201 4.920106 2.758883 2.175410 3.405400 3.063017 2.944914 1.094668 3.458183 2.164149 3.893275 4.743773 5.299571 3.933168 7.650411 3.813647 2.495135 3.965046 3.609275 2.362382 3.420211 3.887840 0.000000 5.046042 2.581995 3.972848 4.334601 6.015372 4.751122 3.450661 2.158407 5.673100 5.744506 3.892989 2.178725 3.409889 1.094656 2.763439 3.506859 5.423548 5.594139 4.714521 6.044775 6.621135 5.382408 6.142253 5.516284 6.671702 4.987477 0.000000 3.301620 5.581043 6.209963 7.439790 3.140749 6.442912 4.937220 4.456992 6.935938 7.257775 4.284531 2.175454 2.971871 3.223448 1.106443 6.316118 2.842571 8.554328 6.935015 6.749470 8.038503 6.687412 7.123250 7.236679 8.318599 5.052047 3.434681 0.000000 2.971719 5.695292 6.904803 7.792765 4.095149 6.439463 4.940453 4.543057 7.235960 6.918346 4.206882 2.175624 2.854779 3.339452 1.105113 6.751467 3.376062 9.081281 6.954433 7.048151 8.297179 7.234402 6.739635 6.670808 8.020945 4.933815 3.624963 1.775108 0.000000 4.309514 4.898739 6.068708 6.732860 4.895162 6.425509 4.919750 4.055247 7.242452 7.196784 4.645651 2.168590 3.478526 2.649814 1.102375 5.831084 4.416967 7.945398 6.690929 7.289640 8.296414 7.027875 7.273829 6.942786 8.251116 5.603344 2.407672 1.785051 1.791434 0.000000 8.383683 2.320740 3.222989 1.020368 9.617096 4.636179 4.651149 3.749732 5.499774 5.609023 5.998782 5.938460 6.517605 4.543139 6.991459 2.051250 8.987821 2.170146 3.684882 6.477588 5.823880 5.191910 6.585958 5.417191 5.904283 6.819825 4.304396 7.612531 7.762303 6.694946 0.000000 9.203338 3.935581 2.471148 2.088708 9.731871 5.238467 5.517407 4.962028 5.231585 6.570743 6.770743 7.052974 7.422914 5.826869 8.143348 2.539637 9.373506 1.101368 4.431124 6.212527 5.382299 4.473760 7.425090 6.879341 6.677008 7.415683 5.753428 8.400559 9.098852 8.014449 3.019647 0.000000 10.078132 4.294840 3.691052 2.131090 11.009616 5.594288 6.103722 5.569493 5.871344 6.637927 7.485545 7.884263 8.245038 6.561445 9.034194 3.217374 10.506972 1.105365 4.573576 6.953274 5.820713 5.391716 7.639862 6.771334 6.573099 8.106495 6.455915 9.471476 9.894788 8.844211 2.575860 1.793124 0.000000 10.028921 4.283213 3.674386 2.131660 10.644079 6.320085 6.413032 5.547484 6.650066 7.543131 7.706322 7.554146 8.184885 6.201293 8.474950 3.205714 10.261354 1.105425 5.405456 7.648861 6.857718 5.990861 8.476534 7.611518 7.707660 8.491529 5.835545 8.838286 9.418528 8.119663 2.576025 1.792262 1.799585 0.000000 C13H16N2O2S 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 0 248.21629999999988 AuxInfo=1/0/N:9,10,15,18,14,11,17,6,12,7,8,13,16,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:34SOO1NN1CC3C3CCC3C3C3C3CC3C2CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s7;;s1s11s12;s8s12;s12;s2s3s4;s1s5;s4;s6;s9;s9;s9;s10;s10;s10;s11;s14;s15;s15;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6208958 0.2024487 0.1771130 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9231 LenP2D= 29369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.89D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 211 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1161.47005707861 -1161.20063399386 0.269423084750 -1161.73269408785 -0.532060093988 -1161.78980813157 -0.057114043719 -1161.88060707675 -0.090798945175 -1161.90586471640 -0.025257639651 -1161.90978254017 -0.003917823773 -1161.90994215400 -0.000159613835 -1161.90996393884 -0.000021784831 -1161.90996685644 -0.000002917602 -1161.91002099232 -0.000054135887 -1161.91002103493 -0.000000042609 -1161.91002109043 -0.000000055499 -1161.91002133881 -0.000000248373 -1161.91002138570 -0.000000046893 -1161.91002139081 -0.000000005109 -1161.91002139097 -0.000000000168 -1161.91002139101 -0.000000000034 -1161.91002139099 0.000000000019 -1161.91002139 19 1.157067155098e+03 -5.508737012261e+03 1.798159040993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907130. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.56D+02 8.56D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.32D+02 2.29D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.90D-01 7.45D-02. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.34D-04 2.49D-03. 66 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.19D-08 2.41D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.34D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.22D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.300 8.100 167.083 -14.553 0.991 133.260 382.020 9.515 300.581 -47.033 -4.599 264.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2438S Sat Nov 4 18:28:32 2017 -88.14227 -18.81458 -18.75818 -14.04690 -14.02181 -10.05844 -9.97946 -9.96196 -9.95843 -9.94411 -9.94140 -9.93091 -9.92677 -9.92219 -9.91640 -9.90223 -9.88997 -9.88032 -7.74271 -5.76674 -5.76058 -5.75128 -1.01969 -0.94536 -0.86843 -0.84006 -0.80974 -0.75646 -0.73734 -0.69932 -0.69076 -0.65786 -0.63292 -0.61567 -0.57896 -0.57227 -0.54614 -0.52723 -0.50348 -0.46922 -0.46172 -0.44136 -0.42366 -0.42177 -0.40885 -0.39779 -0.39616 -0.38928 -0.38001 -0.37897 -0.37472 -0.36596 -0.35762 -0.35312 -0.34776 -0.34179 -0.33673 -0.33130 -0.31874 -0.30851 -0.30323 -0.29746 -0.29492 -0.28588 -0.26980 -0.25044 -0.24054 -0.23453 -0.23137 -0.22301 -0.06343 -0.05544 -0.05198 -0.01759 -0.01145 -0.00283 0.02999 0.03934 0.06310 0.07775 0.08413 0.09119 0.10058 0.10507 0.11432 0.12143 0.12356 0.13193 0.13769 0.14352 0.14900 0.15423 0.15727 0.16327 0.16795 0.16842 0.17823 0.18644 0.18818 0.20050 0.20348 0.21431 0.21982 0.22344 0.22798 0.23091 0.23923 0.25074 0.26292 0.26709 0.27073 0.27491 0.28545 0.29321 0.30522 0.31165 0.32071 0.32381 0.33426 0.33722 0.34132 0.35164 0.35805 0.36997 0.37831 0.38544 0.39622 0.40382 0.41347 0.42150 0.42417 0.43020 0.43730 0.44859 0.45295 0.46063 0.46204 0.47496 0.49151 0.49471 0.49533 0.52096 0.54792 0.55040 0.55482 0.56531 0.57324 0.57974 0.60814 0.61230 0.62103 0.63319 0.64678 0.66283 0.69893 0.71180 0.72372 0.75824 0.78915 0.79413 0.81455 0.81882 0.84492 0.86380 0.87378 0.87778 0.88984 0.90265 0.91982 0.94352 0.94670 0.98287 0.98449 0.99925 1.04004 1.04818 1.06267 1.07596 1.08674 1.09847 1.10490 1.11357 1.11867 1.13468 1.14592 1.18084 1.19432 1.20467 1.23466 1.26530 1.28072 1.30688 1.32976 1.36550 1.39268 1.45154 1.68890 1.74275 5.10652 5.13192 5.18235 7.43326 22.29718 22.36456 22.44363 22.51638 22.53318 22.56434 22.60442 22.62862 22.63333 22.67762 22.68592 22.70087 22.79710 31.45072 31.47567 41.53139 41.54371 191.68745 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 34 S O O N N 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 H H H 0.308880 -0.344269 -0.252340 -0.371354 0.011649 -0.223917 0.496115 0.160933 -0.699209 -0.704675 -0.371077 0.578589 -0.451629 -0.554292 -0.815696 0.270705 -0.346228 -0.602733 0.228410 0.206641 0.208744 0.270907 0.210282 0.226533 0.218706 0.265069 0.259368 0.267665 0.244180 0.230827 0.334722 0.272857 0.232015 0.233624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N C C C C C C C C C C C C C 0.308880 -0.344269 -0.252340 -0.036632 0.011649 0.004493 0.496115 0.160933 -0.012917 -0.049155 -0.106008 0.578589 -0.451629 -0.294924 -0.073023 0.270705 -0.346228 0.135763 0.00000 2.32204655e+00 3.74577167e-02 -1.70488662e+00 2.41300114e+02 8.10018394e+00 1.67082973e+02 -1.45526622e+01 9.90874566e-01 1.33259773e+02 -6.7831 -4.6042 -0.0014 -0.0013 0.0016 0.8197 32.1246 33.7842 41.0555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1026 33.7759 41.0462 49.6054 69.6550 85.9693 93.7448 103.9587 131.8803 141.9908 148.3346 154.5725 214.2570 220.0095 227.0088 240.9451 251.9206 261.4342 289.8304 306.8157 320.4536 374.0691 390.0417 402.6874 427.9327 461.0564 493.4828 497.2518 556.6983 586.1536 610.2418 629.9664 644.8865 671.7700 684.1964 712.3135 741.8093 758.6339 855.5421 889.0240 890.5190 904.9370 925.3637 959.0535 966.2554 1005.1464 1047.0062 1058.0219 1066.5645 1104.2922 1115.9001 1126.5443 1146.2291 1151.7062 1192.6821 1194.1383 1247.8961 1260.9381 1303.2606 1325.9540 1374.2860 1377.9244 1379.9705 1399.0019 1403.8584 1432.3076 1458.5950 1461.9634 1466.8957 1469.4347 1472.3876 1476.9907 1480.7555 1483.3754 1493.6647 1513.9564 1560.4153 1615.1159 1706.7178 2102.1295 2976.4858 2979.4630 2981.8014 2983.3177 3014.4568 3060.4734 3062.6183 3067.8960 3076.4524 3079.8411 3095.3571 3097.6652 3115.2923 3149.1370 3154.3625 3573.9769 6.5511 6.3414 4.5339 4.2726 3.0211 5.6534 3.2526 1.2260 1.1068 3.5506 5.0046 3.3575 2.1432 1.5089 3.0314 2.5772 1.4039 3.2918 5.0077 4.4163 4.4295 12.4358 4.6831 3.2671 4.1030 6.4549 4.0432 4.0718 3.3932 1.1239 9.1981 8.5738 6.8625 5.1957 12.0205 4.6942 3.7708 3.8446 3.6279 2.0126 1.9589 1.4599 1.1942 1.4284 3.8311 1.5232 1.5359 1.9257 5.0270 2.7380 2.5934 1.2832 1.7315 1.7796 2.1387 2.0414 1.4009 3.7371 1.4094 1.9695 2.8199 3.8694 1.1987 1.2484 1.2267 1.1582 1.3307 1.0801 1.0520 1.3919 1.1983 1.3075 1.1011 1.0478 1.1818 1.3873 6.1887 7.9423 9.5904 12.7488 1.0351 1.0358 1.0378 1.0353 1.0837 1.0967 1.1028 1.0998 1.0986 1.1004 1.0994 1.1001 1.0986 1.0910 1.0923 1.0772 0.0040 0.0043 0.0045 0.0062 0.0086 0.0246 0.0168 0.0078 0.0113 0.0422 0.0649 0.0473 0.0580 0.0430 0.0920 0.0882 0.0525 0.1326 0.2478 0.2449 0.2680 1.0252 0.4198 0.3121 0.4427 0.8084 0.5801 0.5932 0.6196 0.2275 2.0181 2.0047 1.6815 1.3815 3.3154 1.4033 1.2226 1.3037 1.5645 0.9372 0.9153 0.7044 0.6025 0.7741 2.1075 0.9067 0.9920 1.2701 3.3693 1.9672 1.9027 0.9595 1.3404 1.3908 1.7925 1.7151 1.2854 3.5009 1.4105 2.0401 3.1379 4.3286 1.3449 1.4396 1.4244 1.3999 1.6681 1.3601 1.3337 1.7707 1.5306 1.6805 1.4225 1.3584 1.5534 1.8735 8.8783 12.2068 16.4592 33.1923 5.4032 5.4176 5.4366 5.4289 5.8022 6.0522 6.0945 6.0991 6.1263 6.1496 6.2062 6.2196 6.2817 6.3745 6.4034 8.1071 0.9368 0.5817 1.6124 4.8903 1.6059 3.6672 5.2096 1.0114 0.1864 1.4505 0.9888 1.9384 0.8395 0.7045 1.0588 1.4407 0.6302 0.5029 0.1887 7.5363 8.6050 1.2688 6.2840 0.8490 0.4985 6.4823 13.4702 4.8835 3.7828 123.0741 0.1802 6.5009 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