Gaussian 09 GINC-KIMIK2029 CBGUSER 000282268 EM64L-G09RevD.01 25-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 188.16279999999995 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:33SO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s5s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3274.inp" -scrdir="/scratch/" chk=000282268.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 000282268 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 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 6 7 8 10 11 9 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.455 1.455 1.7624 1.7624 1.5013 1.4935 1.4932 1.5013 1.4935 1.4932 1.5358 1.1111 1.1095 1.5358 1.1111 1.1095 1.1124 1.1181 1.1124 1.1181 1.1025 1.0998 1.102 1.102 1.1002 1.1012 1.0998 1.102 1.1025 1.1012 1.102 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 2 2 2 3 3 6 8 8 10 9 9 12 1 1 1 8 8 14 1 1 1 9 9 16 4 4 4 6 6 18 5 5 5 7 7 20 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 6 7 6 7 7 10 11 11 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 118.2447 108.0718 108.7456 108.745 108.0716 104.0502 110.5746 111.2026 110.2374 110.5722 111.2027 110.2366 110.5825 113.3529 111.4839 107.9025 109.5084 103.7282 110.5827 113.3537 111.4829 107.9029 109.5086 103.7276 108.4799 113.1242 109.0821 110.2382 109.3552 106.4992 108.4821 113.1245 109.0794 110.239 109.3544 106.4992 109.0394 115.0111 108.9507 108.4101 106.9009 108.2293 108.8507 114.912 109.2948 108.2469 107.074 108.1819 115.0109 108.9526 109.0373 108.2291 108.4106 106.9009 109.2944 108.8511 114.9118 107.0739 108.1819 108.2472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 6 18 19 6 18 19 22 23 24 22 23 24 25 26 27 25 26 27 7 20 21 7 20 21 28 29 30 28 29 30 31 32 33 31 32 33 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 93.9208 -144.7607 -28.1626 -35.604 85.7145 -157.6874 -150.6035 -29.285 87.3131 -35.577 85.7429 -157.66 93.9481 -144.7321 -28.1349 -150.5769 -29.2571 87.3401 -154.2995 83.0636 -35.2627 82.886 -39.7509 -158.0772 60.9876 -60.9953 177.3252 -175.6377 62.3794 -59.3001 -174.9529 63.4886 -58.3223 62.0388 -59.5197 178.6694 -154.3261 83.0342 -35.2904 82.8621 -39.7776 -158.1023 -60.9721 177.3474 61.0098 62.4006 -59.2799 -175.6175 -58.3309 -174.9615 63.4795 178.6642 62.0337 -59.5253 168.9329 -66.6968 50.0682 44.4419 168.8122 -74.4228 -67.8316 56.5387 173.3037 168.944 -66.6833 50.0817 44.4516 168.8243 -74.4108 -67.8215 56.5512 173.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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= 7503 NPrTT= 36378 LenC2= 6660 LenP2D= 20992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.85D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00286 0.00307 0.00352 0.00395 0.00454 0.00455 0.00459 0.00487 0.00867 0.01844 0.01958 0.04256 0.04268 0.04334 0.04453 0.04667 0.04784 0.05512 0.05519 0.06841 0.06841 0.06857 0.06881 0.07249 0.07259 0.07293 0.07319 0.07822 0.07824 0.07917 0.08327 0.08704 0.09459 0.10638 0.10723 0.11503 0.12430 0.12462 0.15626 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16030 0.16276 0.16433 0.16651 0.17899 0.18084 0.18174 0.18664 0.19455 0.21772 0.21888 0.21999 0.22164 0.25467 0.28890 0.29320 0.30585 0.31756 0.31881 0.32236 0.32345 0.32488 0.32512 0.32561 0.32652 0.32693 0.33060 0.33093 0.33111 0.33365 0.33406 0.33445 0.33458 0.33458 0.33469 0.33549 0.33600 0.33665 0.33689 0.33706 0.33968 0.34924 0.40621 0.62336 0.93725 RFO step: Lambda=-2.50181706D-08. 1 2 3 0.00221339 0.00000260 0.00000000 0.00000144 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A59 A60 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 3.10298 3.10293 3.67948 3.67967 2.79738 2.79492 2.79376 2.79741 2.79493 2.79377 2.89883 2.08232 2.08051 2.89879 2.08235 2.08050 2.11022 2.08864 2.11020 2.08867 2.08590 2.11308 2.08765 2.08686 2.11412 2.08596 2.11309 2.08765 2.08589 2.08596 2.08687 2.11412 2.10751 1.87871 1.87441 1.87425 1.87892 1.83200 1.97028 1.97691 1.95717 1.97023 1.97690 1.95712 1.88860 1.84923 1.79981 1.94397 2.01225 1.95550 1.88887 1.84922 1.79962 1.94368 2.01250 1.95547 1.91028 1.97135 1.90433 1.92084 1.88499 1.86974 1.91025 1.97132 1.90431 1.92099 1.88494 1.86971 1.91615 1.97855 1.90890 1.88843 1.88497 1.88439 1.91074 1.97077 1.92920 1.88805 1.87794 1.88438 1.97854 1.90891 1.91613 1.88437 1.88842 1.88501 1.92921 1.91077 1.97077 1.87794 1.88438 1.88802 1.52588 -2.67075 -0.61359 -0.76816 1.31839 -2.90763 -2.76432 -0.67777 1.37939 -0.76515 1.32120 -2.90494 1.52915 -2.66768 -0.61063 -2.76114 -0.67479 1.38226 -2.65672 1.47987 -0.59751 1.37823 -0.76836 -2.84574 0.97031 -1.14379 3.03564 -3.05448 1.11460 -0.98915 -3.03906 1.13957 -0.97338 0.98919 -1.11536 3.05487 -2.65706 1.47937 -0.59794 1.37801 -0.76874 -2.84605 -1.14357 3.03589 0.97050 1.11472 -0.98900 -3.05439 -0.97274 -3.03843 1.14022 3.05562 0.98993 -1.11460 3.02948 -1.07743 0.95822 1.00363 -3.10328 -1.06763 -1.24972 0.92656 2.96221 3.02699 -1.07988 0.95580 1.00114 -3.10572 -1.07005 -1.25211 0.92421 2.95988 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 0.00003 0.00003 0.00004 -0.00006 -0.00003 0.00005 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00005 0.00002 0.00001 -0.00005 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00011 -0.00009 -0.00011 0.00009 0.00002 0.00022 0.00007 0.00008 0.00020 0.00006 0.00007 -0.00001 -0.00005 0.00010 0.00015 -0.00016 -0.00003 -0.00001 -0.00003 0.00009 0.00017 -0.00017 -0.00003 -0.00006 0.00003 0.00007 -0.00003 0.00009 -0.00010 -0.00006 0.00003 0.00007 -0.00003 0.00009 -0.00010 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00020 0.00019 0.00007 0.00022 0.00021 0.00000 0.00015 0.00014 0.00013 0.00030 0.00029 0.00012 0.00029 0.00028 0.00004 0.00021 0.00020 0.00082 0.00088 0.00093 0.00045 0.00051 0.00056 -0.00038 -0.00040 -0.00043 -0.00002 -0.00004 -0.00007 0.00014 0.00013 0.00015 -0.00030 -0.00030 -0.00029 0.00081 0.00087 0.00093 0.00049 0.00055 0.00061 -0.00037 -0.00040 -0.00035 -0.00005 -0.00008 -0.00004 0.00011 0.00010 0.00009 -0.00028 -0.00029 -0.00030 0.00058 0.00056 0.00048 0.00056 0.00054 0.00046 0.00060 0.00058 0.00050 0.00071 0.00068 0.00060 0.00066 0.00064 0.00056 0.00071 0.00068 0.00060 0.00002 0.00002 -0.00003 -0.00003 -0.00018 -0.00004 -0.00003 -0.00017 -0.00004 -0.00003 0.00009 0.00002 -0.00001 0.00009 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00004 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00003 -0.00005 -0.00007 -0.00003 0.00018 0.00006 0.00006 0.00014 0.00007 0.00006 0.00014 -0.00004 0.00006 -0.00005 -0.00008 0.00010 0.00000 -0.00002 0.00007 -0.00005 -0.00007 0.00009 -0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00007 0.00004 -0.00003 -0.00004 0.00004 0.00002 -0.00004 0.00005 0.00007 0.00002 0.00000 -0.00004 -0.00001 -0.00005 0.00002 -0.00001 0.00007 -0.00003 -0.00005 -0.00001 0.00002 0.00000 0.00006 -0.00004 -0.00004 -0.00001 0.00006 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00026 0.00018 0.00019 0.00029 0.00021 0.00021 0.00027 0.00019 0.00020 0.00035 0.00029 0.00029 0.00033 0.00027 0.00027 0.00032 0.00026 0.00026 0.00091 0.00090 0.00084 0.00061 0.00060 0.00054 -0.00019 -0.00020 -0.00016 0.00007 0.00005 0.00010 0.00029 0.00031 0.00029 0.00003 0.00006 0.00003 0.00084 0.00086 0.00080 0.00053 0.00055 0.00048 -0.00022 -0.00018 -0.00020 0.00005 0.00009 0.00007 0.00034 0.00034 0.00037 0.00006 0.00007 0.00009 0.00034 0.00032 0.00035 0.00034 0.00031 0.00034 0.00032 0.00029 0.00032 0.00035 0.00030 0.00034 0.00032 0.00027 0.00032 0.00032 0.00027 0.00031 0.00013 0.00013 0.00000 0.00000 -0.00014 -0.00010 -0.00007 -0.00012 -0.00009 -0.00005 0.00008 0.00000 0.00000 0.00008 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00008 -0.00014 -0.00017 0.00006 0.00020 0.00027 0.00013 0.00022 0.00027 0.00012 0.00021 -0.00005 0.00001 0.00005 0.00007 -0.00006 -0.00002 -0.00004 0.00003 0.00003 0.00009 -0.00008 -0.00004 -0.00007 0.00000 0.00010 0.00000 0.00002 -0.00005 -0.00010 -0.00001 0.00012 0.00000 0.00005 -0.00005 0.00007 0.00006 0.00000 -0.00005 -0.00004 -0.00004 0.00003 0.00001 0.00007 -0.00004 -0.00005 -0.00004 0.00005 -0.00001 0.00006 -0.00003 -0.00004 -0.00004 0.00007 0.00003 0.00000 -0.00004 -0.00003 -0.00003 0.00032 0.00038 0.00038 0.00036 0.00042 0.00042 0.00028 0.00034 0.00034 0.00048 0.00059 0.00058 0.00045 0.00056 0.00054 0.00037 0.00048 0.00046 0.00172 0.00178 0.00177 0.00106 0.00111 0.00110 -0.00057 -0.00060 -0.00059 0.00004 0.00002 0.00003 0.00042 0.00045 0.00043 -0.00027 -0.00025 -0.00026 0.00165 0.00173 0.00173 0.00101 0.00110 0.00109 -0.00058 -0.00058 -0.00056 0.00000 0.00001 0.00003 0.00045 0.00044 0.00046 -0.00022 -0.00022 -0.00020 0.00092 0.00087 0.00082 0.00090 0.00085 0.00080 0.00092 0.00087 0.00082 0.00106 0.00098 0.00094 0.00099 0.00091 0.00087 0.00103 0.00095 0.00091 3.10311 3.10306 3.67948 3.67967 2.79724 2.79482 2.79370 2.79729 2.79484 2.79371 2.89891 2.08231 2.08051 2.89887 2.08234 2.08050 2.11019 2.08861 2.11017 2.08863 2.08592 2.11309 2.08767 2.08687 2.11412 2.08597 2.11309 2.08766 2.08591 2.08597 2.08688 2.11411 2.10753 1.87878 1.87427 1.87407 1.87898 1.83220 1.97055 1.97704 1.95739 1.97050 1.97702 1.95732 1.88855 1.84924 1.79986 1.94404 2.01220 1.95547 1.88883 1.84926 1.79966 1.94377 2.01241 1.95543 1.91022 1.97135 1.90443 1.92083 1.88500 1.86969 1.91015 1.97131 1.90443 1.92099 1.88499 1.86965 1.91622 1.97861 1.90889 1.88838 1.88492 1.88436 1.91077 1.97078 1.92927 1.88801 1.87790 1.88434 1.97859 1.90891 1.91620 1.88434 1.88838 1.88497 1.92928 1.91080 1.97077 1.87789 1.88435 1.88799 1.52619 -2.67038 -0.61322 -0.76780 1.31882 -2.90721 -2.76405 -0.67743 1.37973 -0.76467 1.32180 -2.90436 1.52960 -2.66712 -0.61009 -2.76078 -0.67431 1.38272 -2.65500 1.48165 -0.59574 1.37928 -0.76725 -2.84464 0.96974 -1.14439 3.03506 -3.05444 1.11462 -0.98912 -3.03864 1.14002 -0.97295 0.98892 -1.11561 3.05461 -2.65541 1.48111 -0.59621 1.37902 -0.76764 -2.84496 -1.14416 3.03531 0.96994 1.11472 -0.98899 -3.05436 -0.97229 -3.03799 1.14068 3.05541 0.98970 -1.11481 3.03040 -1.07656 0.95904 1.00452 -3.10243 -1.06683 -1.24880 0.92743 2.96303 3.02805 -1.07890 0.95674 1.00213 -3.10482 -1.06918 -1.25109 0.92516 2.96079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.007962 0.002214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.223507e-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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 6 7 8 10 11 9 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.642 1.642 1.9471 1.9472 1.4803 1.479 1.4784 1.4803 1.479 1.4784 1.534 1.1019 1.101 1.534 1.1019 1.101 1.1167 1.1053 1.1167 1.1053 1.1038 1.1182 1.1047 1.1043 1.1187 1.1038 1.1182 1.1047 1.1038 1.1038 1.1043 1.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 2 2 2 3 3 6 8 8 10 9 9 12 1 1 1 8 8 14 1 1 1 9 9 16 4 4 4 6 6 18 5 5 5 7 7 20 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 6 7 6 7 7 10 11 11 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 120.7515 107.642 107.3959 107.3864 107.6544 104.9661 112.8885 113.2684 112.1375 112.8858 113.2682 112.1346 108.2086 105.9531 103.1213 111.3812 115.2937 112.0418 108.2242 105.9528 103.1109 111.3647 115.3075 112.0403 109.4512 112.9501 109.1099 110.0559 108.0017 107.1282 109.4494 112.9482 109.109 110.0649 107.9991 107.1263 109.7874 113.3626 109.3717 108.1991 108.0007 107.9678 109.4772 112.9165 110.535 108.1775 107.5983 107.967 113.3619 109.3727 109.7864 107.9666 108.1987 108.0031 110.5354 109.479 112.9167 107.5978 107.9669 108.1756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 6 18 19 6 18 19 22 23 24 22 23 24 25 26 27 25 26 27 7 20 21 7 20 21 28 29 30 28 29 30 31 32 33 31 32 33 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 87.4263 -153.0228 -35.1564 -44.0124 75.5384 -166.5951 -158.3841 -38.8333 79.0332 -43.84 75.6993 -166.4407 87.614 -152.8467 -34.9867 -158.2018 -38.6625 79.1975 -152.2191 84.7903 -34.2349 78.9667 -44.0239 -163.049 55.5947 -65.5345 173.9296 -175.0091 63.8617 -56.6741 -174.1253 65.2928 -55.7704 56.6762 -63.9057 175.0311 -152.2386 84.7618 -34.2592 78.954 -44.0456 -163.0666 -65.522 173.9434 55.6055 63.869 -56.6656 -175.0035 -55.7338 -174.0895 65.3297 175.0744 56.7187 -63.8621 173.5763 -61.7322 54.902 57.5035 -177.805 -61.1708 -71.6037 53.0878 169.7221 173.4336 -61.8724 54.7631 57.3611 -177.9449 -61.3095 -71.7408 52.9532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.16279999999995 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:33SO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s5s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455036 0.000000 1.455037 2.497614 0.000000 4.035383 4.778023 4.286829 0.000000 4.035430 4.286848 4.778177 7.512827 0.000000 1.762366 2.610364 2.621295 2.464647 5.129389 0.000000 1.762371 2.621307 2.610367 5.129440 2.464677 2.778481 0.000000 2.714384 3.440254 2.901132 1.501309 6.520697 1.535845 4.089892 0.000000 2.714387 2.900963 3.440530 6.520612 1.501309 4.089751 1.535839 5.360440 0.000000 5.088616 5.898436 4.955880 1.493518 8.692028 3.750016 6.253105 2.461805 7.651757 0.000000 4.783209 5.160057 5.322102 1.493186 8.142838 3.154226 5.900854 2.470841 7.178856 2.450109 0.000000 5.088759 4.956031 5.898663 8.692065 1.493516 6.253147 3.750119 7.651839 2.461769 9.930028 9.172768 0.000000 4.782988 5.321863 5.159887 8.142750 1.493184 5.900633 3.153995 7.178865 2.470841 9.172612 8.971563 2.450092 0.000000 2.427497 3.507595 3.140034 2.556062 5.068657 1.111061 2.800279 2.154617 4.283349 3.795404 3.406293 6.324277 5.681661 0.000000 2.401915 2.706663 3.542102 2.769918 5.323436 1.109506 3.250453 2.174381 4.380330 4.215001 2.903385 6.280036 6.304714 1.746583 0.000000 2.427510 3.140276 3.507487 5.068496 2.556179 2.800147 1.111058 4.283301 2.154615 6.323999 5.681723 3.795728 3.406108 2.578568 2.996851 0.000000 2.401911 3.542035 2.706529 5.323853 2.769871 3.250701 1.109513 4.380826 2.174382 6.280314 6.305261 4.214943 2.902995 2.997226 3.942439 1.746579 0.000000 2.983580 3.254571 3.181347 2.191615 6.941465 2.185937 4.600063 1.112420 5.662355 2.953443 2.633674 7.927662 7.717947 3.080554 2.495772 4.873056 5.054603 0.000000 2.825094 3.786460 2.439358 2.145144 6.614375 2.178817 4.158665 1.118105 5.421859 2.525694 3.402473 7.825413 7.066712 2.585520 3.095543 4.561754 4.213293 1.787210 0.000000 2.983470 3.180778 3.254893 6.941501 2.191619 4.599958 2.185943 5.662437 1.112420 7.927736 7.717996 2.953160 2.633842 4.873169 5.054143 3.080574 2.495865 5.900760 5.534285 0.000000 2.825196 2.439370 3.786956 6.614031 2.145110 4.158361 2.178802 5.421633 1.118105 7.825138 7.066416 2.525759 3.402520 4.561620 4.212586 2.585421 3.095547 5.533968 5.649951 1.787211 0.000000 5.015048 6.020375 4.632013 2.126132 8.491275 3.895140 6.061776 2.703504 7.477340 1.102511 3.402382 9.805638 8.800278 3.803522 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74089 1.22760 0.97434 1.00727 1.14746 0.42052 1.80050 1.79990 1.80032 0.20840 0.20829 0.20715 0.75721 0.74693 0.75819 0.48156 0.37001 0.18809 1.13252 0.85911 0.95026 1.04069 1.22860 1.15388 1.03232 0.47174 0.41312 0.32891 1.13252 0.85911 0.95027 1.04069 1.22862 1.15592 1.03026 0.47177 0.41467 0.32735 1.15953 0.83079 0.84205 0.75775 0.92917 1.11867 0.92016 0.12885 0.33955 0.07185 1.15953 0.83079 0.84206 0.75775 0.92924 1.11714 0.92163 0.12892 0.33779 0.07353 1.17418 0.81404 0.72292 0.73338 0.85996 0.90839 0.95864 0.07944 0.15670 0.23939 1.17418 0.81404 0.72291 0.73341 0.85999 0.90794 0.95907 0.07947 0.15610 0.23997 1.17433 0.81422 0.72692 0.64891 0.80406 0.85821 0.96425 0.01417 0.11830 0.21353 1.17433 0.81422 0.72693 0.64888 0.80409 0.85798 0.96444 0.01419 0.11764 0.21417 1.17430 0.81432 0.73561 0.68362 0.85323 0.93700 0.88732 0.15053 0.21672 0.17582 1.17429 0.81431 0.73528 0.68835 0.93236 0.94183 0.80598 0.20793 0.22191 0.10087 1.17430 0.81432 0.73561 0.68361 0.85319 0.93671 0.88765 0.15050 0.21652 0.17604 1.17429 0.81431 0.73528 0.68836 0.93237 0.94149 0.80631 0.20793 0.22155 0.10122 0.49739 0.22276 0.50124 0.22142 0.49740 0.22276 0.50124 0.22140 0.51109 0.26466 0.50379 0.23445 0.51109 0.26468 0.50379 0.23446 0.51399 0.25049 0.51563 0.27955 0.51390 0.26126 0.51379 0.25481 0.51480 0.27906 0.51671 0.26181 0.51563 0.27954 0.51390 0.26127 0.51399 0.25049 0.51671 0.26181 0.51379 0.25481 0.51480 0.27906 0.0008 -3.4356 -0.0148 3.4356 -67.0424 -100.4265 -92.0163 0.0277 -5.0491 -0.0398 19.4527 -13.9315 -5.5212 0.0277 -5.0491 -0.0398 -0.0078 -15.5927 -0.4578 -0.0193 4.2961 -0.0409 0.0221 -17.1162 -0.0063 3.3557 -4868.8649 -517.3198 -539.0804 -0.8728 112.9071 -0.8184 0.1611 133.6810 -0.1195 -984.2126 -949.5242 -186.4067 -0.1371 23.1498 -0.5186 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 0 188.16279999999995 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:33SO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s5s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642024 0.000000 1.642000 2.854756 0.000000 4.176781 4.929507 4.501549 0.000000 4.176876 4.500226 4.932510 7.924897 0.000000 1.947098 2.902649 2.897941 2.461062 5.490440 0.000000 1.947197 2.898216 2.902939 5.491781 2.461031 3.088851 0.000000 2.830365 3.594085 3.131112 1.480311 6.825492 1.533995 4.397686 0.000000 2.830708 3.130268 3.596714 6.825784 1.480328 4.397083 1.533975 5.603095 0.000000 5.223295 6.038526 5.135086 1.479010 9.087847 3.744658 6.627337 2.466145 7.942449 0.000000 4.902816 5.266745 5.564035 1.478395 8.499148 3.133098 6.180389 2.471042 7.441522 2.453782 0.000000 5.222978 5.133014 6.041563 9.085750 1.479011 6.625033 3.744691 7.940584 2.466122 10.293884 9.530420 0.000000 4.903958 5.563492 5.271170 8.502848 1.478398 6.180852 3.132928 7.444218 2.471055 9.536903 9.260605 2.453744 0.000000 2.486927 3.751714 3.203073 2.713058 5.404240 1.101915 3.022280 2.190856 4.508303 3.890871 3.561490 6.677924 5.892242 0.000000 2.444705 2.848866 3.754655 2.880779 5.531631 1.100957 3.348183 2.237947 4.531368 4.315701 3.015322 6.520773 6.422779 1.826713 0.000000 2.487023 3.204774 3.751333 5.403531 2.711662 3.021079 1.101931 4.507388 2.190644 6.677869 5.890134 3.890099 3.559371 2.885694 2.972515 0.000000 2.444636 3.754483 2.848049 5.536194 2.882020 3.349741 1.100954 4.534163 2.238091 6.526397 6.425824 4.316760 3.016515 2.975238 3.863038 1.826707 0.000000 3.010170 3.264302 3.369022 2.174264 7.121992 2.185176 4.809503 1.116679 5.800307 2.977328 2.672516 8.089381 7.878164 3.111340 2.556625 4.956346 5.131338 0.000000 2.908679 3.939337 2.600948 2.117595 6.883691 2.150046 4.463467 1.105263 5.634399 2.537355 3.396339 8.067383 7.318609 2.510713 3.107797 4.800481 4.390239 1.787614 0.000000 3.012089 3.369070 3.269241 7.125220 2.174247 4.811010 2.185267 5.803034 1.116667 8.094496 7.878388 2.977038 2.672632 4.958680 5.130846 3.111301 2.556184 5.950567 5.645542 0.000000 2.907724 2.598871 3.940612 6.880476 2.117606 4.461013 2.150004 5.631447 1.105275 8.065349 7.312255 2.537436 3.396391 4.799912 4.386003 2.511337 3.107729 5.639741 5.816381 1.787593 0.000000 5.136067 6.171009 4.748830 2.123959 8.894637 3.883522 6.452112 2.689830 7.767025 1.103811 3.405141 10.168281 9.185298 3.853533 4.674253 6.637338 6.187609 3.364772 2.304299 7.812808 8.023590 0.000000 5.568752 6.161766 5.402971 2.179328 9.621359 4.294201 7.178599 2.827531 8.377406 1.118195 2.799742 10.751158 10.139495 4.664173 4.804357 7.296892 7.167531 2.926752 2.880902 8.455160 8.402987 1.799926 0.000000 6.153798 6.980338 6.148001 2.119396 9.867030 4.514449 7.420127 3.410991 8.800511 1.104738 2.676846 11.097495 10.294659 4.517814 4.968246 7.362663 7.284395 3.951074 3.573349 9.021615 8.939323 1.786762 1.798041 0.000000 5.887851 6.332922 6.506601 2.119883 9.334736 4.028559 7.029189 3.414930 8.357105 2.678169 1.104319 10.402314 10.042851 4.241733 3.907568 6.665953 7.196092 3.729658 4.219945 8.830874 8.274900 3.667275 3.121420 2.424447 0.000000 5.235194 5.326929 5.842454 2.173776 9.010417 3.715889 6.724520 2.825553 7.854280 2.793639 1.118746 9.948611 9.851661 4.363257 3.554969 6.510103 7.063180 2.577595 3.717590 8.224011 7.608478 3.813528 2.677713 3.116978 1.800539 0.000000 4.571573 4.809369 5.532023 2.132839 7.839135 2.812603 5.648771 2.709386 6.870681 3.411402 1.103843 8.802851 8.697089 3.273357 2.339671 5.207323 6.017308 2.898429 3.766173 7.434447 6.674964 4.237513 3.823891 3.669589 1.781879 1.797757 0.000000 5.568864 5.401017 6.165641 9.620339 2.179326 7.177061 4.294067 8.376511 2.827389 10.752425 10.134012 1.118201 2.799742 7.297392 7.162910 4.663461 4.804824 8.450930 8.406107 2.926250 2.880961 10.573948 11.136604 11.620471 11.058035 10.479614 9.473414 0.000000 6.153464 6.145927 6.983425 9.864940 2.119410 7.417637 4.514549 8.798641 3.410999 11.097707 10.287902 1.104737 2.676745 7.362733 7.278169 4.516744 4.969735 9.016445 8.941523 3.950810 3.573440 10.964315 11.619377 11.848292 11.103182 10.770987 9.516444 1.798032 0.000000 5.135018 4.746191 6.172965 8.889854 2.123945 6.448561 3.883685 7.763004 2.689856 10.165137 9.176024 1.103807 3.405100 6.636432 6.180966 3.853475 4.675304 7.805505 8.023366 3.364512 2.304391 10.155682 10.569435 10.960759 10.061963 9.525888 8.385572 1.799924 1.786784 0.000000 4.572733 5.531764 4.813064 7.844641 2.132846 5.650059 2.812190 6.874602 2.709127 8.811083 8.699450 3.411406 1.103842 5.210051 6.015298 3.270946 2.340740 7.435628 6.682083 2.898201 3.765955 8.396213 9.480665 9.525203 9.423864 9.363366 8.206532 3.823732 3.669738 4.237529 0.000000 5.888461 6.505657 6.336927 9.337368 2.119911 7.028657 4.028178 8.358850 3.414936 10.407924 10.041487 2.678477 1.104321 6.667278 7.191677 4.239069 3.908818 8.829690 8.280495 3.729834 4.220028 10.070588 11.062636 11.109038 10.771219 10.682565 9.419932 3.121994 2.424710 3.667448 1.781876 0.000000 5.237500 5.842616 5.333224 9.016159 2.173778 6.726479 3.716103 7.858900 2.825854 9.957523 9.853521 2.793246 1.118743 6.513342 7.061712 4.361786 3.555960 8.225635 7.617018 2.578078 3.717918 9.537777 10.487596 10.780202 10.685810 10.375233 9.362677 2.677304 3.116293 3.813247 1.797753 1.800516 0.000000 1.6250669 0.2232027 0.2217238 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= 171 171 171 171 171 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7503 NPrTT= 36378 LenC2= 6549 LenP2D= 20530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.17D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -973.215834287062 -973.252990878258 -0.037156591196 -973.648866507853 -0.395875629595 -973.686350949394 -0.037484441542 -973.751370645332 -0.065019695937 -973.751977978561 -0.000607333229 -973.752113393607 -0.000135415046 -973.752123446958 -0.000010053351 -973.752343999137 -0.000220552179 -973.752344195749 -0.000000196612 -973.752344210631 -0.000000014882 -973.752344242935 -0.000000032304 -973.752344245129 -0.000000002194 -973.752344245452 -0.000000000323 -973.752344245503 -0.000000000051 -973.752344245499 0.000000000005 -973.752344245 16 9.712884285356e+02 -4.289704622399e+03 1.343701714027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00547724e-04 -1.35167576e+00 -5.82105736e-03 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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000020316 -0.125147102 -0.000533916 -0.042416756 0.095120540 -0.154596669 0.042380991 0.093836281 0.155396870 0.006186103 0.015457345 -0.003498266 -0.006177423 0.015424493 0.003630204 0.053999040 -0.047549365 -0.018017569 -0.053980951 -0.047725865 0.017623818 0.005475987 -0.003802618 0.010686778 -0.005488068 -0.003724143 -0.010730049 -0.006978214 -0.012682108 0.003940399 -0.006836554 -0.012659962 0.006582262 0.006965740 -0.012641546 -0.004061085 0.006842093 -0.012599749 -0.006685708 -0.003774239 0.008414901 0.005658625 -0.008395973 0.007713687 0.002112785 0.003768773 0.008458756 -0.005586489 0.008397096 0.007737711 -0.002054996 0.001492107 0.000935027 -0.001102738 -0.000194136 -0.004427900 -0.007269444 -0.001490301 0.000928893 0.001115655 0.000200663 -0.004481454 0.007235030 -0.000768866 0.001042327 0.001027371 0.002937897 0.008768209 -0.004155632 0.001564138 -0.001285785 -0.001206637 0.001439062 -0.001058579 0.000033094 0.003582760 0.009616075 -0.001288624 -0.001177741 -0.000339544 -0.002039265 -0.002930812 0.008732380 0.004233626 -0.001558470 -0.001298354 0.001200945 0.000766935 0.001051872 -0.001019701 0.001174060 -0.000358465 0.002042077 -0.001441897 -0.001057168 -0.000044168 -0.003583361 0.009601210 0.001371418 0.155396870 0.031641944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.832854874306 -973.832882363379 -0.000027489074 -973.832881906318 0.000000457061 -973.832882545441 -0.000000639123 -973.832882628840 -0.000000083399 -973.832882631735 -0.000000002894 -973.832882634029 -0.000000002294 -973.832882634239 -0.000000000210 -973.832882634240 -0.000000000001 -973.832882634 9 9.699259594468e+02 -4.213723503899e+03 1.306935085798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 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 -88.271878 -18.746366 -18.746354 -14.002924 -14.002920 -9.947988 -9.947983 -9.936628 -9.936625 -9.918777 -9.918770 -9.917374 -9.917373 -7.864463 -5.884353 -5.882420 -5.881420 -0.947309 -0.856521 -0.847177 -0.846984 -0.731962 -0.713255 -0.644801 -0.644485 -0.642547 -0.603089 -0.557973 -0.531481 -0.530420 -0.459806 -0.450429 -0.446574 -0.432304 -0.423311 -0.417919 -0.403333 -0.400262 -0.398533 -0.388765 -0.368637 -0.355710 -0.355438 -0.350053 -0.348247 -0.336315 -0.331759 -0.331658 -0.325319 -0.317868 -0.317677 -0.232383 -0.224193 -0.220697 -0.220256 -0.173400 -0.171098 -0.065922 -0.019753 -0.012317 0.018968 0.056802 0.071085 0.074741 0.096430 0.098549 0.104533 0.105084 0.106352 0.113877 0.122087 0.132147 0.140241 0.142958 0.147350 0.152756 0.157298 0.165569 0.167576 0.176280 0.181992 0.184995 0.189623 0.194239 0.201198 0.205499 0.210661 0.212200 0.232472 0.240098 0.246731 0.248801 0.268467 0.282391 0.288249 0.305195 0.310144 0.324943 0.327104 0.332471 0.336638 0.339952 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2.601711 2.623134 2.606030 2.753860 2.536125 2.577564 2.610672 2.599146 2.700400 2.695746 2.752005 2.593971 2.656666 3.392629 3.517027 4.325294 3.942700 3.989499 4.298260 13.873907 13.863987 13.808914 29.721906 57.400958 57.397918 57.395593 57.396048 57.396709 57.396076 57.387207 57.386207 80.072167 80.071989 105.859014 105.856033 495.308906 9.699259594468D+02 PT1897.900S 2018-04-25T02:33:40.000+02:00 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.155365 -0.611164 -0.611168 -0.098391 -0.098376 -0.647042 -0.647092 -0.336899 -0.336865 -0.628450 -0.623105 -0.628449 -0.623104 0.279845 0.277342 0.279845 0.277367 0.224246 0.261759 0.224229 0.261751 0.235518 0.204819 0.224836 0.231397 0.206139 0.221473 0.204826 0.224827 0.235520 0.221473 0.231393 0.206136 0.00000 -9.94799 -9.94798 -9.93663 -9.93663 -9.91878 -9.91877 -9.91737 -9.91737 -7.86446 -5.88435 -5.88242 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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 -88.27188 -18.74637 -18.74635 -14.00292 -14.00292 -9.94799 -9.94798 -9.93663 -9.93663 -9.91878 -9.91877 -9.91737 -9.91737 -7.86446 -5.88435 -5.88242 -5.88142 -0.94731 -0.85652 -0.84718 -0.84698 -0.73196 -0.71326 -0.64480 -0.64449 -0.64255 -0.60309 -0.55797 -0.53148 -0.53042 -0.45981 -0.45043 -0.44657 -0.43230 -0.42331 -0.41792 -0.40333 -0.40026 -0.39853 -0.38876 -0.36864 -0.35571 -0.35544 -0.35005 -0.34825 -0.33632 -0.33176 -0.33166 -0.32532 -0.31787 -0.31768 -0.23238 -0.22419 -0.22070 -0.22026 -0.17340 -0.17110 -0.06592 -0.01975 -0.01232 0.01897 0.05680 0.07109 0.07474 0.09643 0.09855 0.10453 0.10508 0.10635 0.11388 0.12209 0.13215 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 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AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:33SO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s5s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000282268 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:33SO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s5s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6483.inp" -scrdir="/scratch/" chk=000282268-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 000282268 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 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000160 0.000033 0.023243 0.007608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.0295740995 178 404 178 57 57 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 0 188.16279999999995 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:33SO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s5s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642024 0.000000 1.642000 2.854755 0.000000 4.176782 4.929507 4.501550 0.000000 4.176876 4.500226 4.932509 7.924898 0.000000 1.947098 2.902649 2.897940 2.461063 5.490440 0.000000 1.947197 2.898216 2.902938 5.491782 2.461031 3.088851 0.000000 2.830365 3.594085 3.131112 1.480311 6.825492 1.533995 4.397686 0.000000 2.830708 3.130268 3.596713 6.825785 1.480328 4.397083 1.533975 5.603095 0.000000 5.223295 6.038526 5.135086 1.479010 9.087847 3.744659 6.627337 2.466145 7.942449 0.000000 4.902816 5.266745 5.564034 1.478394 8.499148 3.133098 6.180389 2.471042 7.441522 2.453782 0.000000 5.222979 5.133014 6.041563 9.085750 1.479011 6.625032 3.744691 7.940584 2.466122 10.293884 9.530420 0.000000 4.903958 5.563492 5.271170 8.502848 1.478397 6.180851 3.132928 7.444218 2.471055 9.536903 9.260604 2.453744 0.000000 2.486927 3.751714 3.203073 2.713058 5.404240 1.101914 3.022280 2.190855 4.508303 3.890871 3.561489 6.677924 5.892242 0.000000 2.444705 2.848866 3.754655 2.880780 5.531631 1.100958 3.348183 2.237948 4.531369 4.315701 3.015322 6.520773 6.422779 1.826713 0.000000 2.487023 3.204774 3.751333 5.403531 2.711662 3.021079 1.101931 4.507388 2.190644 6.677869 5.890133 3.890099 3.559371 2.885694 2.972514 0.000000 2.444636 3.754483 2.848049 5.536195 2.882019 3.349741 1.100954 4.534164 2.238091 6.526398 6.425824 4.316759 3.016515 2.975238 3.863038 1.826707 0.000000 3.010170 3.264302 3.369022 2.174264 7.121992 2.185177 4.809503 1.116679 5.800307 2.977328 2.672516 8.089382 7.878165 3.111340 2.556625 4.956346 5.131338 0.000000 2.908679 3.939337 2.600948 2.117595 6.883691 2.150047 4.463468 1.105263 5.634400 2.537355 3.396338 8.067383 7.318609 2.510713 3.107797 4.800482 4.390240 1.787613 0.000000 3.012089 3.369070 3.269241 7.125220 2.174247 4.811010 2.185266 5.803034 1.116667 8.094496 7.878388 2.977037 2.672632 4.958680 5.130846 3.111301 2.556184 5.950568 5.645543 0.000000 2.907724 2.598871 3.940612 6.880476 2.117607 4.461012 2.150003 5.631447 1.105275 8.065349 7.312255 2.537436 3.396391 4.799911 4.386002 2.511336 3.107729 5.639741 5.816381 1.787593 0.000000 5.136066 6.171008 4.748829 2.123959 8.894637 3.883521 6.452111 2.689829 7.767025 1.103811 3.405141 10.168280 9.185297 3.853532 4.674253 6.637337 6.187609 3.364771 2.304299 7.812808 8.023589 0.000000 5.568751 6.161766 5.402970 2.179328 9.621359 4.294201 7.178599 2.827531 8.377406 1.118195 2.799742 10.751158 10.139495 4.664172 4.804358 7.296892 7.167531 2.926751 2.880902 8.455160 8.402986 1.799927 0.000000 6.153798 6.980338 6.148001 2.119396 9.867031 4.514449 7.420127 3.410991 8.800511 1.104738 2.676846 11.097495 10.294660 4.517814 4.968246 7.362664 7.284396 3.951074 3.573350 9.021616 8.939323 1.786763 1.798042 0.000000 5.887850 6.332922 6.506600 2.119883 9.334736 4.028559 7.029189 3.414930 8.357105 2.678170 1.104319 10.402314 10.042850 4.241733 3.907567 6.665953 7.196093 3.729658 4.219944 8.830874 8.274899 3.667275 3.121421 2.424447 0.000000 5.235195 5.326929 5.842455 2.173776 9.010418 3.715890 6.724520 2.825554 7.854281 2.793640 1.118746 9.948611 9.851662 4.363257 3.554969 6.510104 7.063180 2.577596 3.717590 8.224012 7.608478 3.813529 2.677714 3.116978 1.800539 0.000000 4.571573 4.809369 5.532023 2.132840 7.839136 2.812603 5.648771 2.709386 6.870681 3.411403 1.103843 8.802851 8.697088 3.273357 2.339671 5.207323 6.017308 2.898429 3.766173 7.434447 6.674963 4.237513 3.823892 3.669590 1.781879 1.797757 0.000000 5.568865 5.401017 6.165642 9.620339 2.179326 7.177061 4.294067 8.376512 2.827389 10.752425 10.134012 1.118202 2.799743 7.297393 7.162910 4.663461 4.804824 8.450931 8.406108 2.926250 2.880962 10.573947 11.136604 11.620472 11.058034 10.479614 9.473414 0.000000 6.153465 6.145928 6.983425 9.864941 2.119411 7.417637 4.514549 8.798642 3.411000 11.097708 10.287902 1.104737 2.676745 7.362734 7.278169 4.516745 4.969735 9.016446 8.941524 3.950810 3.573441 10.964315 11.619377 11.848293 11.103183 10.770988 9.516445 1.798032 0.000000 5.135018 4.746192 6.172966 8.889855 2.123945 6.448561 3.883685 7.763005 2.689856 10.165138 9.176024 1.103807 3.405100 6.636432 6.180966 3.853476 4.675304 7.805505 8.023367 3.364511 2.304392 10.155682 10.569436 10.960759 10.061963 9.525888 8.385572 1.799924 1.786785 0.000000 4.572733 5.531764 4.813064 7.844641 2.132846 5.650058 2.812190 6.874602 2.709126 8.811083 8.699449 3.411406 1.103842 5.210051 6.015297 3.270946 2.340739 7.435628 6.682083 2.898200 3.765955 8.396213 9.480665 9.525203 9.423864 9.363366 8.206532 3.823732 3.669738 4.237529 0.000000 5.888462 6.505658 6.336927 9.337369 2.119911 7.028657 4.028178 8.358850 3.414937 10.407925 10.041487 2.678477 1.104322 6.667279 7.191678 4.239069 3.908818 8.829691 8.280496 3.729834 4.220028 10.070588 11.062637 11.109039 10.771219 10.682565 9.419932 3.121995 2.424710 3.667448 1.781876 0.000000 5.237500 5.842617 5.333224 9.016160 2.173778 6.726479 3.716104 7.858900 2.825854 9.957523 9.853522 2.793246 1.118743 6.513343 7.061712 4.361786 3.555960 8.225635 7.617018 2.578078 3.717918 9.537776 10.487596 10.780202 10.685810 10.375233 9.362677 2.677305 3.116294 3.813247 1.797753 1.800517 0.000000 C8H20N2O2S 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 0 188.16279999999995 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:33SO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s5s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6250670 0.2232027 0.2217238 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= 7503 NPrTT= 36378 LenC2= 6549 LenP2D= 20530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.17D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 170 170 170 170 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -973.243772042782 -973.399878697895 -0.156106655113 -973.493241741268 -0.093363043373 -972.396620387309 1.096621353958 -973.787409633504 -1.390789246194 -973.829750692518 -0.042341059014 -973.832566379458 -0.002815686940 -973.832758769641 -0.000192390183 -973.832802171882 -0.000043402242 -973.832815367389 -0.000013195507 -973.832858640683 -0.000043273293 -973.832858701705 -0.000000061022 -973.832858710410 -0.000000008705 -973.832858812194 -0.000000101784 -973.832858825859 -0.000000013666 -973.832858829946 -0.000000004087 -973.832858830014 -0.000000000068 -973.832858830031 -0.000000000016 -973.832858830 18 9.699260394044e+02 -4.213723557258e+03 1.306935084924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783593. 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= 15931 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= 6.90D-15 1.00D-09 XBig12= 2.25D+02 7.14D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.90D-15 1.00D-09 XBig12= 1.61D+02 3.68D+00. 99 vectors produced by pass 2 Test12= 6.90D-15 1.00D-09 XBig12= 3.22D-01 1.41D-01. 99 vectors produced by pass 3 Test12= 6.90D-15 1.00D-09 XBig12= 9.28D-05 2.56D-03. 48 vectors produced by pass 4 Test12= 6.90D-15 1.00D-09 XBig12= 3.58D-09 5.56D-06. 4 vectors produced by pass 5 Test12= 6.90D-15 1.00D-09 XBig12= 1.63D-13 7.81D-08. 1 vectors produced by pass 6 Test12= 6.90D-15 1.00D-09 XBig12= 6.14D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 449 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.346 -2.938 120.963 0.018 -0.065 111.964 252.323 -11.816 262.623 0.079 -0.399 216.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1280.400S 2018-04-25T02:39:04.000+02:00 -88.27188 -18.74637 -18.74636 -14.00293 -14.00292 -9.94798 -9.94798 -9.93662 -9.93662 -9.91878 -9.91877 -9.91737 -9.91737 -7.86446 -5.88435 -5.88242 -5.88142 -0.94731 -0.85652 -0.84718 -0.84698 -0.73196 -0.71325 -0.64480 -0.64449 -0.64255 -0.60309 -0.55797 -0.53148 -0.53042 -0.45980 -0.45043 -0.44657 -0.43230 -0.42331 -0.41792 -0.40333 -0.40026 -0.39853 -0.38876 -0.36864 -0.35571 -0.35544 -0.35005 -0.34825 -0.33632 -0.33176 -0.33166 -0.32532 -0.31787 -0.31768 -0.23238 -0.22419 -0.22070 -0.22026 -0.17340 -0.17110 -0.06592 -0.01975 -0.01232 0.01898 0.05680 0.07109 0.07474 0.09643 0.09855 0.10453 0.10508 0.10635 0.11388 0.12209 0.13215 0.14024 0.14296 0.14735 0.15276 0.15731 0.16557 0.16758 0.17628 0.18199 0.18500 0.18962 0.19424 0.20120 0.20550 0.21066 0.21220 0.23247 0.24009 0.24673 0.24880 0.26847 0.28240 0.28825 0.30519 0.31015 0.32494 0.32711 0.33247 0.33664 0.33996 0.34192 0.36265 0.36879 0.37544 0.38567 0.40158 0.42026 0.42483 0.44516 0.44520 0.49995 0.54077 0.58435 0.58952 0.62749 0.62979 0.65567 0.68735 0.73509 0.73561 0.74591 0.75367 0.77037 0.80470 0.81129 0.83119 0.83646 0.86025 0.89117 0.89284 0.89431 0.92783 0.94049 0.96526 0.97633 1.00200 1.00865 1.01113 1.01601 1.05700 1.06349 1.06358 1.07896 1.09058 1.10120 1.12085 1.12345 1.14525 1.16449 1.20585 1.20963 1.24066 1.25769 1.30552 1.38028 1.38107 1.45334 1.46831 1.50544 5.11376 5.14992 5.23834 7.34049 22.47640 22.49092 22.54598 22.55039 22.58409 22.58508 22.62542 22.62546 31.50475 31.50894 41.42164 41.44734 191.57491 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.926659 -0.577237 -0.577214 -0.092088 -0.092105 -0.577620 -0.577560 -0.310081 -0.310167 -0.615278 -0.611394 -0.615249 -0.611429 0.265005 0.274060 0.264978 0.274155 0.220954 0.257673 0.220895 0.257745 0.233534 0.197538 0.223693 0.227671 0.198807 0.221395 0.197524 0.223677 0.233546 0.221431 0.227700 0.198779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N C C C C C C C C 0.926659 -0.577237 -0.577214 -0.092088 -0.092105 -0.038554 -0.038427 0.168546 0.168474 0.039487 0.036479 0.039499 0.036481 0.00000 1.37566158e-03 -1.56463192e-02 -1.58973875e+00 1.91346343e+02 -2.93809094e+00 1.20963391e+02 1.76858200e-02 -6.48911949e-02 1.11963862e+02 -9.6560 -0.0013 0.0006 0.0010 1.7308 5.5122 16.7162 18.7954 29.9645 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 16.4235 18.7942 29.7986 30.7746 61.9230 85.7700 89.7799 124.6681 164.9811 194.8725 200.2153 217.6178 220.4811 221.7640 234.6234 242.9137 250.0462 319.2867 332.2486 357.2201 391.4667 402.1011 421.5874 424.2681 481.9872 592.6582 598.6376 778.9575 780.7318 791.2706 808.7871 823.6843 886.5476 970.1578 1016.7706 1022.2919 1026.7583 1035.4436 1035.7415 1054.7925 1066.7735 1088.4383 1088.5969 1104.4936 1112.5636 1142.1116 1142.7933 1189.5056 1212.7092 1245.0515 1245.6030 1266.0901 1266.1545 1305.3882 1305.6110 1368.8964 1370.7550 1408.4985 1414.0567 1421.2526 1421.4285 1445.1748 1445.2877 1462.7785 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