Gaussian 09 GINC-KIMIK2033 CBGUSER 000292059 EM64L-G09RevD.01 10-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 250.20899999999983 0 1 AuxInfo=1/0/N:18,17,16,15,6,7,8,9,13,14,11,12,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:35S1OOONCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s1s5;s10;s3s11;s11;s4s13;s12;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22820.inp" -scrdir="/scratch/" chk=000292059.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 000292059 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 32 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 10 8 9 12 17 14 18 6 7 10 8 19 20 9 21 22 23 24 25 26 11 12 13 15 14 27 16 16 28 29 30 31 32 33 34 35 1.6719 1.4396 1.443 1.3853 1.4495 1.38 1.4485 1.4892 1.4897 1.3479 1.5378 1.1123 1.1162 1.5356 1.1145 1.1193 1.1056 1.1043 1.1044 1.1055 1.4799 1.4096 1.404 1.4063 1.3977 1.0903 1.4121 1.388 1.0878 1.0895 1.0978 1.093 1.0942 1.0948 1.0978 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 8 12 14 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 2 2 2 6 6 23 2 2 2 7 7 25 1 1 5 10 10 12 3 3 11 11 11 14 4 4 13 12 12 16 14 14 15 3 3 3 30 30 31 4 4 4 33 33 34 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 17 18 7 10 10 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 5 11 11 12 13 13 11 15 15 14 27 27 13 16 16 16 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.7563 116.7879 117.4681 112.9203 124.1787 122.9009 109.5411 111.4513 108.4498 110.5706 110.5884 106.1787 109.3582 108.4072 111.5276 110.7379 110.2385 106.5331 110.6558 102.4386 109.2627 111.9075 112.0357 110.1122 110.6825 109.2605 102.3228 112.092 111.956 110.0831 121.7981 116.7066 121.4896 122.5389 118.4491 118.8868 114.8611 123.494 121.5419 119.1899 119.3142 121.4661 125.5237 112.6684 121.8038 119.475 120.4534 120.0716 119.0955 119.3112 121.593 101.78 109.9611 110.589 111.2393 110.8008 112.0226 110.537 101.6826 110.2387 110.9608 111.9251 111.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 8 8 8 17 17 12 12 12 18 18 14 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 5 5 10 10 13 13 10 10 12 12 3 3 11 11 11 11 27 27 4 4 13 13 12 12 28 28 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 9 9 9 12 12 17 17 17 14 14 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 23 24 7 25 26 11 15 30 31 32 13 16 33 34 35 8 19 20 8 19 20 9 21 22 9 21 22 1 11 1 11 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 12 13 12 13 3 15 3 15 14 27 14 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 -58.8319 -178.2697 64.9809 59.1057 -64.7948 178.5479 151.4722 -32.174 -168.9635 73.0376 -51.1981 -8.9497 171.7761 -57.5582 -175.4336 66.7119 -54.1739 -176.8607 66.6083 125.9835 3.2967 -113.2344 54.3231 -66.5056 176.5142 -125.8319 113.3394 -3.6408 -178.7964 0.3105 1.3762 -179.5169 54.8216 168.3817 -67.3824 178.0303 -68.4095 55.8264 -64.6542 48.906 173.1419 -55.1527 67.1071 -168.6154 64.2471 -173.4931 -49.2155 -178.1136 -55.8538 68.4238 -114.8187 61.0654 66.031 -118.0849 -8.7276 174.8402 175.4055 -1.0267 -175.2382 2.8058 0.7992 178.8432 -175.5226 4.3793 0.5952 -179.5029 -179.3822 -0.1702 2.6174 -178.1706 179.0389 -1.1644 -0.2661 179.5307 0.0555 -179.7365 -179.8468 0.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9646 LenP2D= 30870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.64D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00534 0.00589 0.00964 0.01037 0.01136 0.01561 0.01589 0.01752 0.01904 0.01988 0.02024 0.02044 0.02079 0.02088 0.02125 0.02136 0.02205 0.03200 0.03456 0.03998 0.04556 0.04985 0.05036 0.05462 0.05545 0.06170 0.06290 0.08888 0.08954 0.09076 0.09236 0.09910 0.09960 0.10584 0.10592 0.10889 0.11611 0.11750 0.13316 0.15725 0.15985 0.15994 0.15998 0.16001 0.16016 0.16074 0.16196 0.16576 0.16716 0.16750 0.22563 0.23277 0.23711 0.24185 0.24730 0.24976 0.25027 0.25042 0.25616 0.27459 0.27982 0.28776 0.30721 0.31710 0.31970 0.32084 0.32185 0.32527 0.33076 0.33094 0.33184 0.33222 0.33850 0.33923 0.33926 0.34157 0.34291 0.34421 0.34477 0.34673 0.34845 0.34971 0.35497 0.36657 0.38235 0.38459 0.39184 0.39595 0.41184 0.41844 0.44258 0.45253 0.45640 0.47631 0.48528 0.49355 0.54160 0.57468 RFO step: Lambda=-7.42053154D-08. 1 2 0.00057614 0.00000028 0.00000031 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.26689 2.77637 2.78811 2.66326 2.76779 2.65552 2.76823 2.80235 2.80103 2.59542 2.91836 2.08020 2.09038 2.90751 2.09385 2.08636 2.08367 2.10158 2.09914 2.08227 2.83801 2.69534 2.67923 2.67963 2.66857 2.06601 2.67466 2.65779 2.06677 2.06737 2.07873 2.09367 2.09183 2.09226 2.07849 2.09355 1.91322 2.05042 2.04512 1.96681 2.18041 2.13596 1.91507 1.91586 1.89830 1.91813 1.92393 1.89230 1.92647 1.88598 1.88506 1.91501 1.94056 1.90970 1.94966 1.84428 1.91824 1.92611 1.91474 1.90953 1.94059 1.91649 1.84218 1.91908 1.93246 1.91164 2.15426 2.06633 2.06259 2.13273 2.07229 2.07411 2.03196 2.15639 2.09471 2.11068 2.04715 2.12478 2.17533 2.01715 2.09065 2.10200 2.10529 2.07587 2.09401 2.07471 2.11438 1.83395 1.94829 1.94002 1.91259 1.91484 1.91265 1.94187 1.83577 1.94405 1.91674 1.91053 1.91363 -1.02666 -3.12171 1.10294 1.02172 -1.10608 3.11814 2.98672 -0.13829 -3.06043 1.15103 -0.99034 -0.05428 3.07624 -1.03548 -3.10988 1.10147 -0.94052 -3.05016 1.16528 2.19650 0.08686 -1.98089 0.94720 -1.14692 3.07203 -2.18995 1.99912 -0.06513 -2.99133 0.15146 0.14527 -2.99513 0.98092 3.02722 -1.15069 3.08919 -1.14769 0.95758 -1.10929 0.93702 3.04229 -0.97990 1.14639 -3.02197 1.09664 -3.06025 -0.94543 -3.07158 -0.94528 1.16954 -2.08923 0.95454 1.05122 -2.18818 -0.07022 3.05540 -3.11390 0.01172 -3.06899 0.03662 -0.02188 3.08374 3.12944 -0.00450 0.00500 -3.12894 -3.13788 0.01522 0.04131 -3.08877 -3.12921 -0.00196 0.00188 3.12913 -0.01191 -3.13882 3.12216 -0.00476 -0.00003 0.00001 -0.00001 0.00008 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00009 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00004 -0.00001 0.00007 0.00002 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00003 -0.00004 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00005 -0.00006 -0.00004 -0.00001 0.00002 0.00001 0.00001 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-0.00027 -0.00005 -0.00007 -0.00016 -0.00001 -0.00007 0.00040 0.00034 -0.00029 -0.00013 -0.00023 -0.00007 0.00013 0.00001 0.00006 -0.00006 0.00018 0.00018 0.00001 0.00000 -0.00004 0.00000 0.00009 0.00013 -0.00003 0.00000 -0.00007 -0.00004 0.00006 0.00003 0.00006 0.00003 -0.00006 0.00000 -0.00004 0.00014 -0.00001 0.00003 -0.00003 -0.00003 0.00005 -0.00012 0.00009 0.00000 -0.00004 0.00012 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00009 0.00003 -0.00005 0.00005 0.00002 -0.00003 -0.00009 0.00003 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00011 -0.00007 -0.00013 0.00004 0.00009 -0.00008 0.00002 -0.00006 -0.00004 0.00003 0.00014 -0.00008 -0.00005 0.00005 -0.00012 0.00000 0.00020 -0.00001 -0.00011 0.00006 0.00000 0.00004 0.00003 -0.00007 0.00009 -0.00005 -0.00003 0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00007 0.00003 0.00005 -0.00012 0.00015 -0.00003 -0.00004 -0.00001 0.00005 0.00004 -0.00006 0.00003 -0.00004 0.00012 -0.00008 0.00003 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-0.00055 -0.00059 -0.00028 -0.00026 -0.00030 -0.00050 -0.00045 -0.00019 -0.00014 -0.00018 -0.00002 -0.00024 -0.00008 0.00005 -0.00003 0.00009 0.00002 0.00018 0.00008 0.00002 -0.00008 0.00024 -0.00003 0.00032 0.00005 -0.00029 -0.00022 -0.00004 0.00003 0.00005 -0.00002 0.00014 0.00007 3.26688 2.77641 2.78806 2.66346 2.76781 2.65558 2.76820 2.80233 2.80105 2.59528 2.91849 2.08016 2.09034 2.90771 2.09379 2.08632 2.08366 2.10159 2.09916 2.08226 2.83815 2.69532 2.67914 2.67967 2.66861 2.06600 2.67458 2.65780 2.06673 2.06738 2.07872 2.09371 2.09182 2.09227 2.07847 2.09357 1.91315 2.05041 2.04498 1.96667 2.18054 2.13597 1.91498 1.91592 1.89817 1.91806 1.92393 1.89255 1.92632 1.88596 1.88509 1.91486 1.94055 1.91001 1.94968 1.84425 1.91827 1.92611 1.91474 1.90952 1.94054 1.91658 1.84220 1.91898 1.93249 1.91164 2.15423 2.06636 2.06259 2.13256 2.07237 2.07421 2.03186 2.15653 2.09467 2.11061 2.04716 2.12484 2.17535 2.01712 2.09066 2.10195 2.10538 2.07583 2.09406 2.07469 2.11434 1.83388 1.94830 1.94007 1.91260 1.91486 1.91262 1.94190 1.83571 1.94408 1.91679 1.91047 1.91364 -1.02665 -3.12168 1.10298 1.02180 -1.10591 3.11825 2.98675 -0.13841 -3.05970 1.15178 -0.98960 -0.05533 3.07545 -1.03467 -3.10911 1.10225 -0.94088 -3.05041 1.16477 2.19552 0.08600 -1.98201 0.94767 -1.14616 3.07241 -2.18889 2.00047 -0.06415 -2.99088 0.15158 0.14505 -2.99568 0.98104 3.02731 -1.15061 3.08927 -1.14764 0.95762 -1.10893 0.93734 3.04260 -0.98026 1.14606 -3.02234 1.09607 -3.06080 -0.94601 -3.07186 -0.94554 1.16924 -2.08974 0.95410 1.05103 -2.18832 -0.07040 3.05538 -3.11414 0.01164 -3.06894 0.03660 -0.02179 3.08375 3.12962 -0.00442 0.00502 -3.12902 -3.13764 0.01520 0.04163 -3.08872 -3.12950 -0.00218 0.00184 3.12916 -0.01186 -3.13885 3.12231 -0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.002600 0.000576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243331e-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 R35 R36 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 10 8 9 12 17 14 18 6 7 10 8 19 20 9 21 22 23 24 25 26 11 12 13 15 14 27 16 16 28 29 30 31 32 33 34 35 1.7288 1.4692 1.4754 1.4093 1.4647 1.4052 1.4649 1.4829 1.4822 1.3734 1.5443 1.1008 1.1062 1.5386 1.108 1.1041 1.1026 1.1121 1.1108 1.1019 1.5018 1.4263 1.4178 1.418 1.4121 1.0933 1.4154 1.4064 1.0937 1.094 1.1 1.1079 1.1069 1.1072 1.0999 1.1079 -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 = -0.0001|-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 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 A61 A62 A63 8 12 14 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 2 2 2 6 6 23 2 2 2 7 7 25 1 1 5 10 10 12 3 3 11 11 11 14 4 4 13 12 12 16 14 14 15 3 3 3 30 30 31 4 4 4 33 33 34 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 17 18 7 10 10 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 5 11 11 12 13 13 11 15 15 14 27 27 13 16 16 16 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.6192 117.4806 117.1768 112.6898 124.9282 122.3815 109.7257 109.7709 108.7644 109.9005 110.2333 108.4208 110.3786 108.0588 108.0062 109.7218 111.1859 109.4176 111.7074 105.6697 109.9069 110.3579 109.7068 109.4078 111.1878 109.8065 105.5489 109.955 110.7215 109.5291 123.4302 118.3922 118.1776 122.1966 118.7335 118.8377 116.423 123.5519 120.0183 120.9329 117.2929 121.7409 124.6372 115.5744 119.7854 120.4358 120.6241 118.9388 119.978 118.8719 121.1449 105.0775 111.6287 111.1548 109.5833 109.712 109.5866 111.2612 105.1817 111.3856 109.8211 109.4655 109.6428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 8 8 8 17 17 12 12 12 18 18 14 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 5 5 10 10 13 13 10 10 12 12 3 3 11 11 11 11 27 27 4 4 13 13 12 12 28 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 9 9 9 12 12 17 17 17 14 14 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 23 24 7 25 26 11 15 30 31 32 13 16 33 34 35 8 19 20 8 19 20 9 21 22 9 21 22 1 11 1 11 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 12 13 12 13 3 15 3 15 14 27 14 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 -58.8235 -178.8607 63.1937 58.5402 -63.3737 178.6561 171.1262 -7.9234 -175.3498 65.9493 -56.7422 -3.1099 176.2556 -59.3286 -178.1833 63.1098 -53.8878 -174.7611 66.7654 125.8501 4.9768 -113.4967 54.2704 -65.7134 176.0141 -125.4751 114.5411 -3.7314 -171.3905 8.6781 8.3232 -171.6083 56.2024 173.4472 -65.9299 176.9973 -65.7579 54.8651 -63.5574 53.6874 174.3104 -56.1443 65.6832 -173.1462 62.8328 -175.3396 -54.169 -175.9883 -54.1607 67.0098 -119.7042 54.6914 60.2307 -125.3736 -4.0234 175.0618 -178.4134 0.6718 -175.8402 2.0984 -1.2535 176.6851 179.3037 -0.2579 0.2867 -179.2749 -179.7873 0.8722 2.3669 -176.9736 -179.2906 -0.1123 0.1079 179.2862 -0.6822 -179.8414 178.8867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:18,17,16,15,6,7,8,9,13,14,11,12,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:35S1OOONCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s1s5;s10;s3s11;s11;s4s13;s12;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152584 0.000000 4.040412 5.302963 0.000000 5.481595 7.942873 5.522420 0.000000 2.643312 2.841894 3.025065 5.930220 0.000000 4.053942 2.449322 2.957209 6.131363 1.489175 0.000000 3.043019 2.450615 4.231400 7.252450 1.489700 2.482897 0.000000 4.953728 1.439626 4.476523 6.801029 2.472728 1.537785 2.886273 0.000000 4.190015 1.442958 5.372781 7.789524 2.468592 2.883058 1.535631 2.400358 0.000000 1.671883 4.114684 2.794493 4.945926 1.347939 2.507968 2.493515 3.586738 3.571768 0.000000 2.684991 5.032922 2.355381 3.719638 2.467985 2.957691 3.859968 4.124057 4.786289 1.479887 0.000000 3.750919 5.651564 1.385286 4.140410 3.206208 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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|35 H 1S|2S 0.74101 1.22740 0.97712 1.00906 1.05450 0.89601 1.80964 1.79760 1.79041 0.20995 0.21232 0.21339 0.83314 0.66983 0.58189 0.94351 0.76081 0.31203 1.13234 0.85942 0.94572 0.88103 1.08456 1.34288 1.00771 0.30230 0.47735 0.19632 1.13225 0.85941 0.93654 0.91208 1.16505 0.96213 1.32920 0.37770 0.13458 0.48284 1.13228 0.85939 0.94303 0.89390 1.19781 1.00621 1.24637 0.39539 0.17050 0.41931 1.15922 0.83103 0.82774 0.66755 0.96856 1.14010 0.96164 0.04674 0.37425 0.04420 1.17430 0.81417 0.73475 0.62873 0.95550 0.92832 0.75605 0.14845 0.14130 0.05369 1.17429 0.81421 0.73265 0.62161 0.77121 0.92679 0.94532 0.05081 0.15983 0.16095 1.17438 0.81414 0.74606 0.60206 0.75679 0.93665 0.90924 0.06482 0.16274 0.15456 1.17439 0.81418 0.74826 0.59379 0.95401 0.92889 0.71774 0.17824 0.16034 0.04262 1.17442 0.81388 0.76104 0.61938 0.88258 0.74767 0.94092 0.17193 0.27872 0.03269 1.17427 0.81376 0.75015 0.41409 0.89243 0.91677 0.82328 -0.10939 -0.13538 0.12556 1.17436 0.81381 0.76579 0.35402 0.88512 0.81800 0.86224 0.02156 -0.02831 0.13939 1.17427 0.81395 0.74461 0.54907 0.89022 0.92792 0.83653 0.12527 0.17967 0.23476 1.17440 0.81400 0.77494 0.28435 0.88245 0.81963 0.85745 -0.00933 -0.07561 0.13705 1.17429 0.81407 0.74735 0.50917 0.90163 0.93528 0.81661 0.06912 0.11156 0.23722 1.17432 0.81406 0.74887 0.55919 0.92662 0.89868 0.81212 0.17344 0.05297 0.21585 1.17433 0.81427 0.75167 0.68003 0.94411 0.73054 0.97386 0.19626 0.08454 0.18151 1.17432 0.81428 0.75131 0.68241 0.96639 0.77736 0.90850 0.20204 0.10756 0.15747 0.50585 0.25087 0.50643 0.26102 0.50759 0.26201 0.49373 0.24988 0.51367 0.26234 0.51556 0.28627 0.51517 0.27712 0.51372 0.26168 0.51347 0.21021 0.51773 0.24551 0.51314 0.23031 0.51462 0.24478 0.51962 0.26597 0.51531 0.25218 0.51566 0.25229 0.51443 0.24293 0.51811 0.26211 -0.5052 -0.8001 -2.6218 2.7873 -115.5594 -94.1940 -123.1927 1.0853 3.4101 4.7268 -4.5774 16.7880 -12.2107 1.0853 3.4101 4.7268 -38.2267 -34.9246 -66.1403 -39.2585 -20.1466 27.7798 -12.2570 -15.7065 -5.6106 -13.9857 -4377.5422 -1529.0925 -1149.1398 197.8638 214.6981 121.7768 -69.0319 -40.3103 -111.6771 -909.8381 -909.1002 -487.2099 28.4462 -26.3177 64.0693 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 0 250.20899999999983 AuxInfo=1/0/N:18,17,16,15,6,7,8,9,13,14,11,12,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:35S1OOONCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s1s5;s10;s3s11;s11;s4s13;s12;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.253609 0.000000 4.185742 5.291157 0.000000 5.532351 8.188790 5.643092 0.000000 2.736989 2.896728 2.990203 6.020813 0.000000 4.136240 2.494368 2.976243 6.189800 1.482938 0.000000 3.131589 2.486963 4.094794 7.378450 1.482242 2.468182 0.000000 4.999411 1.469192 4.515166 6.974461 2.475881 1.544330 2.876724 0.000000 4.228799 1.475405 5.300760 8.022711 2.480440 2.890633 1.538590 2.406450 0.000000 1.728766 4.194573 2.855064 5.006616 1.373436 2.533313 2.502776 3.617418 3.598513 0.000000 2.777257 5.118293 2.410314 3.777482 2.467741 2.939918 3.856416 4.165636 4.840630 1.501811 0.000000 3.885723 5.650379 1.409335 4.234376 3.153017 3.209529 4.520180 4.641845 5.605640 2.563688 1.426314 0.000000 3.271924 5.986652 3.709716 2.494921 3.574042 3.993966 4.908242 4.934323 5.682281 2.512521 1.417785 2.448516 0.000000 4.581185 7.127621 4.239785 1.405240 4.809839 4.973247 6.213206 5.934226 6.981151 3.820372 2.462231 2.832014 1.412144 0.000000 5.034296 6.855951 2.491182 3.688280 4.509689 4.375761 5.915779 5.701890 6.924987 3.853742 2.463478 1.417999 2.819619 2.443494 0.000000 5.321377 7.507408 3.763354 2.386451 5.186711 5.128995 6.636207 6.267146 7.520428 4.342963 2.844109 2.451397 2.446047 1.415369 1.406442 0.000000 5.520717 6.404071 1.464654 6.473899 4.380353 4.169984 5.350177 5.653578 6.550447 4.305673 3.741327 2.456922 4.899409 5.122129 2.876426 4.280219 0.000000 5.405081 8.275557 6.494836 1.464883 6.244591 6.597071 7.453813 7.177612 7.953469 5.201000 4.298625 5.128953 2.881181 2.449690 4.891053 3.722822 7.513540 0.000000 4.358710 3.438022 2.730496 5.318341 2.124902 1.100794 3.413977 2.180370 3.868195 2.644852 2.452217 2.587033 3.346943 4.116784 3.534160 4.191830 3.883986 5.865015 0.000000 4.742667 2.789467 2.752913 6.948325 2.116152 1.106182 2.765452 2.188655 3.329020 3.193234 3.560228 3.435076 4.778545 5.653525 4.583024 5.568496 3.671792 7.493111 1.790235 0.000000 3.855957 2.766181 3.980885 8.074728 2.107838 2.746857 1.108019 3.297904 2.178425 3.167032 4.381650 4.733551 5.600940 6.819731 6.132489 7.042395 5.023420 8.294053 3.753637 2.581192 0.000000 2.513614 3.447119 4.551423 7.450708 2.104212 3.402822 1.104054 3.858607 2.194080 2.562441 4.053334 4.871315 4.986354 6.351484 6.263792 6.893345 5.828426 7.394519 4.214551 3.759070 1.805554 0.000000 6.031691 2.061410 4.944148 7.455157 3.432459 2.187584 3.859653 1.102633 3.335751 4.549278 4.873877 5.124094 5.615522 6.440679 6.027091 6.621914 5.888496 7.769189 2.561907 2.492685 4.086564 4.893313 0.000000 4.870767 2.123198 5.018173 6.461374 2.776381 2.186324 3.293900 1.112107 2.684196 3.625138 4.107688 4.842116 4.572995 5.583669 5.813523 6.133049 6.265240 6.490368 2.486520 3.104005 3.989334 4.078234 1.807628 0.000000 4.052969 2.126361 5.758887 7.616926 2.783810 3.308953 2.183516 2.685248 1.110818 3.609723 4.814372 5.802414 5.398483 6.720923 7.054613 7.448774 7.111473 7.367998 4.089984 4.016528 3.098453 2.501660 3.672226 2.481827 0.000000 4.922666 2.064600 6.132727 9.082811 3.436928 3.870469 2.186583 3.332500 1.101890 4.523789 5.844190 6.567980 6.718002 8.039017 7.920307 8.567881 7.304733 8.971207 4.900012 4.116598 2.488459 2.590413 4.114536 3.670393 1.807321 0.000000 2.996733 5.980819 4.559061 2.795520 3.737079 4.355863 4.887147 5.054062 5.508338 2.663876 2.151025 3.424262 1.093288 2.194045 3.911676 3.448572 5.845452 2.587481 3.878430 5.268149 5.736893 4.818816 5.842116 4.509931 5.032850 6.508652 0.000000 5.944885 7.476438 2.763929 4.545217 5.262936 4.985180 6.610311 6.340177 7.652201 4.745937 3.458960 2.187894 3.913108 3.427885 1.093686 2.159358 2.555524 5.845485 4.174004 4.978065 6.672236 7.017678 6.537283 6.579667 7.891061 8.609104 5.004986 0.000000 6.363580 8.505024 4.667924 2.568947 6.264780 6.121969 7.720386 7.216193 8.580821 5.436174 3.937942 3.449655 3.429942 2.166893 2.183235 1.094002 4.944803 4.028276 5.136707 6.518130 8.104345 7.986908 7.481556 7.064555 8.496733 9.635835 4.347267 2.501562 0.000000 5.828140 6.316901 2.047792 7.481778 4.548108 4.365201 5.246937 5.788022 6.461975 4.694048 4.449592 3.332295 5.727720 6.105732 3.949433 5.349228 1.100018 8.448130 4.337329 3.644334 4.704817 5.744851 6.006375 6.541627 7.164766 7.081861 6.592666 3.649058 6.042018 0.000000 6.304725 6.618244 2.137511 6.523386 4.888613 4.354655 5.950582 5.723065 6.984455 4.919386 4.176514 2.818111 5.202910 5.233628 2.878000 4.235786 1.107925 7.667173 3.898956 3.840244 5.651785 6.558045 5.763920 6.335627 7.529953 7.784477 6.207755 2.316954 4.756109 1.804029 0.000000 5.710015 7.346536 2.130906 6.380138 5.074751 5.067941 6.058856 6.587959 7.357337 4.732005 4.038209 2.745157 5.040353 5.099883 2.848679 4.161224 1.106949 7.473094 4.717975 4.679554 5.783871 6.380048 6.892013 7.110648 7.852830 8.112832 6.009598 2.390905 4.707685 1.804659 1.809723 0.000000 4.788805 8.308461 6.446895 2.132598 6.092944 6.686411 7.192482 7.346119 7.798166 4.919483 4.201244 5.148572 2.858455 2.757258 5.083296 4.060463 7.515169 1.107175 6.082248 7.568396 8.042965 6.977096 8.060754 6.695521 7.207549 8.759625 2.375893 6.071717 4.491346 8.391204 7.824634 7.405369 0.000000 6.453370 9.293410 7.499552 2.049274 7.336167 7.641284 8.542631 8.170151 8.998550 6.300591 5.368020 6.111658 3.954441 3.328214 5.717579 4.434199 8.443368 1.099888 6.870606 8.536182 9.390979 8.474312 8.711319 7.441758 8.373096 10.013233 3.680930 6.592113 4.500218 9.413800 8.540885 8.347713 1.805947 0.000000 5.291948 7.576589 6.510922 2.134663 5.845047 6.115354 7.004659 6.486693 7.312152 4.967884 4.228501 5.203278 2.872241 2.786384 5.150933 4.117364 7.640419 1.107860 5.427671 7.091883 7.907686 7.013547 7.062107 5.695884 6.651105 8.330501 2.380938 6.152933 4.554201 8.523218 7.756535 7.757548 1.808505 1.804532 0.000000 0.5001597 0.2478522 0.2140033 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9618 LenP2D= 30754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1182.72576195074 -1182.79315245147 -0.067390500725 -1182.90231532443 -0.109162872968 -1182.90443065266 -0.002115328230 -1182.92190348535 -0.017472832682 -1182.92401682659 -0.002113341241 -1182.92415667254 -0.000139845948 -1182.92418071192 -0.000024039385 -1182.92418687425 -0.000006162330 -1182.92411799369 0.000068880555 -1182.92411854140 -0.000000547705 -1182.92411841609 0.000000125308 -1182.92411862153 -0.000000205443 -1182.92411864660 -0.000000025065 -1182.92411864816 -0.000000001559 -1182.92411864826 -0.000000000105 -1182.92411864826 0.000000000001 -1182.92411864827 -0.000000000004 -1182.92411865 18 1.178883050991e+03 -5.758671614698e+03 1.906871631944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98766221e-01 -3.14770394e-01 -1.03150177e+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 35 16 8 8 8 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 1 -0.003140214 0.007509680 0.040832865 0.017908800 -0.003219422 -0.011214825 0.010073686 -0.004295835 0.002615793 -0.009071163 0.005560816 -0.001579806 0.015189930 -0.003651823 -0.018410248 -0.006277173 -0.005340263 -0.005007726 0.003291400 -0.002789529 0.010114756 0.000474732 -0.004877468 -0.008866614 0.008495502 -0.004386168 0.003370208 -0.002904267 -0.001306957 -0.004205523 0.000051096 0.001520632 -0.007802727 0.004217482 0.005687352 -0.001969809 -0.001997177 0.006097967 0.001857751 -0.008904268 -0.005266307 -0.007397851 0.000048143 -0.007321237 -0.000673009 -0.001479874 0.001215074 0.000398978 0.013149588 -0.001777477 -0.000296862 -0.012501330 0.001286835 -0.005461270 0.005692931 0.001736813 0.006406337 0.000415637 0.005987205 0.001348474 -0.000769512 0.003998574 -0.002979606 -0.006703453 -0.000700190 -0.010799019 -0.007911068 0.000919191 -0.000404419 -0.006113676 0.003113359 -0.000145273 -0.002930013 0.002922505 0.004995369 -0.003431780 0.001467148 0.007137486 0.001258201 0.000460429 0.001524774 -0.001889237 -0.003500494 -0.001779585 -0.002357604 0.001484496 -0.000469784 -0.003463554 -0.008097250 -0.000887977 -0.005409942 -0.006692959 -0.005674712 -0.006070293 -0.002800012 0.004160697 0.003049385 0.001433414 0.007531005 0.002582091 0.007152635 0.003917000 0.007426993 0.006469266 -0.000184846 0.040832865 0.007066966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.93884719133 -1182.93886254926 -0.000015357923 -1182.93886241357 0.000000135688 -1182.93886263566 -0.000000222094 -1182.93886265100 -0.000000015336 -1182.93886266431 -0.000000013315 -1182.93886266470 -0.000000000387 -1182.93886266479 -0.000000000086 -1182.93886266479 0.000000000000 -1182.93886266 9 1.178115313511e+03 -5.724872067960e+03 1.890360310165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.022524 -18.798492 -18.790697 -18.769863 -14.050091 -9.979306 -9.969879 -9.963366 -9.957944 -9.953233 -9.950088 -9.948572 -9.942179 -9.933719 -9.927762 -9.915748 -9.911341 -9.910817 -7.624315 -5.647866 -5.641143 -5.634883 -0.973933 -0.966049 -0.945332 -0.885301 -0.785232 -0.725601 -0.716530 -0.691519 -0.677067 -0.656072 -0.629087 -0.618659 -0.604124 -0.569988 -0.552056 -0.536549 -0.501143 -0.490743 -0.469334 -0.448185 -0.441916 -0.434368 -0.430758 -0.425261 -0.417888 -0.410498 -0.409516 -0.399375 -0.394030 -0.381862 -0.371407 -0.365817 -0.365001 -0.345955 -0.338928 -0.333320 -0.331420 -0.308602 -0.303593 -0.295714 -0.289087 -0.278457 -0.267212 -0.248538 -0.236132 -0.216070 -0.184990 -0.179775 -0.162195 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-0.00261 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 O 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 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 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 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 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|35 H 1S|2S 0.74103 1.22737 0.97762 1.00888 1.05972 0.89627 1.80949 1.79702 1.78938 0.21012 0.21260 0.21351 0.82905 0.65895 0.56878 0.95434 0.75239 0.35637 1.13243 0.85934 0.95081 0.90081 1.06693 1.33427 0.99863 0.30236 0.47680 0.21840 1.13231 0.85937 0.94105 0.91587 1.16920 0.96019 1.30307 0.38154 0.15051 0.46610 1.13233 0.85937 0.94474 0.90332 1.17743 0.98605 1.26585 0.38937 0.17320 0.43840 1.15924 0.83104 0.82682 0.67852 0.97022 1.13159 0.95998 0.07317 0.36155 0.04247 1.17429 0.81417 0.73648 0.62206 0.95132 0.93831 0.75745 0.13431 0.15734 0.05112 1.17428 0.81419 0.73548 0.61554 0.77337 0.93120 0.94770 0.04155 0.16824 0.15594 1.17440 0.81414 0.74321 0.61879 0.73960 0.93197 0.91661 0.05502 0.15963 0.16044 1.17441 0.81418 0.74605 0.60573 0.94711 0.92907 0.71122 0.17018 0.16275 0.04532 1.17454 0.81391 0.75664 0.65981 0.86339 0.74216 0.90555 0.17445 0.26178 0.04593 1.17431 0.81383 0.74668 0.45112 0.88680 0.90390 0.82132 -0.11043 -0.16115 0.13718 1.17441 0.81383 0.76534 0.37679 0.87460 0.80982 0.85449 0.02543 -0.05578 0.15612 1.17431 0.81396 0.74568 0.56397 0.88537 0.92646 0.82322 0.12301 0.18513 0.23085 1.17443 0.81403 0.77241 0.30675 0.86810 0.82174 0.85116 -0.00022 -0.08192 0.13957 1.17431 0.81411 0.74624 0.52380 0.88866 0.93071 0.81888 0.06328 0.11875 0.25117 1.17435 0.81407 0.74846 0.56900 0.92538 0.89212 0.80666 0.16899 0.05073 0.21742 1.17435 0.81430 0.74780 0.69040 0.94460 0.74002 0.94965 0.20781 0.09365 0.17875 1.17435 0.81432 0.74818 0.68919 0.95536 0.76120 0.91855 0.20576 0.10331 0.16892 0.51120 0.24637 0.51017 0.25147 0.51039 0.25694 0.49999 0.24533 0.51457 0.26047 0.51196 0.29379 0.51196 0.28148 0.51476 0.25981 0.51129 0.21198 0.51548 0.24164 0.51128 0.23726 0.51297 0.24211 0.51228 0.27276 0.51095 0.25860 0.51112 0.25791 0.51313 0.24324 0.51215 0.26911 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 35 S O O O 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 H -0.062895 -0.240772 -0.279203 -0.270066 -0.034595 -0.336852 -0.357500 -0.313808 -0.306020 -0.398169 0.336422 0.204949 -0.471952 0.333959 -0.329899 -0.367178 -0.541337 -0.539149 0.242425 0.238355 0.232667 0.254676 0.224968 0.194254 0.206553 0.225429 0.276736 0.242888 0.251463 0.244913 0.214959 0.230444 0.230969 0.243630 0.218736 0.00000 -2.76355504e-01 -4.95587401e-01 -1.27070316e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7024 -1.2597 -3.2298 3.5372 -117.8105 -93.2187 -123.9466 0.8495 3.9196 4.2423 -6.1519 18.4399 -12.2880 0.8495 3.9196 4.2423 -38.9777 -48.3972 -77.9251 -44.7875 -22.8285 27.6248 -14.5433 -23.0837 -14.7110 -16.9585 -4539.2111 -1520.7932 -1177.9906 253.7386 244.4853 132.3123 -104.5717 -31.7579 -167.2329 -926.6973 -950.3847 -501.6253 0.8269 -26.0860 71.6385 0 -1182.9388627 3.628E-9 2.631E-5 -4.5738195,13.7096277,-9.1358082,0.6315712,2.9141075,3.1540188 C01 [X(C13H17N1O3S1)] -0.2763555 -0.4955874 -1.2707032 @ 0.000005320 0.000006491 -0.000034970 0.000012088 -0.000018082 0.000005117 0.000071814 -0.000045327 -0.000008385 -0.000017985 0.000040764 -0.000035685 -0.000091093 0.000012864 0.000041515 -0.000027103 -0.000050190 0.000000564 -0.000006796 -0.000057410 0.000058052 -0.000006622 0.000028357 -0.000015231 0.000028152 0.000031431 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250.20899999999983 AuxInfo=1/0/N:18,17,16,15,6,7,8,9,13,14,11,12,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:35S1OOONCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s1s5;s10;s3s11;s11;s4s13;s12;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292059 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:18,17,16,15,6,7,8,9,13,14,11,12,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:35S1OOONCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s1s5;s10;s3s11;s11;s4s13;s12;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23581.inp" -scrdir="/scratch/" chk=000292059-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 000292059 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 32 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 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| 0.000168 0.000057 0.068156 0.020173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.340128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.4575780420 222 512 222 71 71 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 35 35 35 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 0 250.20899999999983 AuxInfo=1/0/N:18,17,16,15,6,7,8,9,13,14,11,12,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:35S1OOONCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s1s5;s10;s3s11;s11;s4s13;s12;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.253608 0.000000 4.185743 5.291157 0.000000 5.532352 8.188790 5.643093 0.000000 2.736989 2.896727 2.990203 6.020812 0.000000 4.136239 2.494368 2.976243 6.189800 1.482937 0.000000 3.131588 2.486963 4.094794 7.378451 1.482242 2.468182 0.000000 4.999411 1.469191 4.515166 6.974461 2.475881 1.544331 2.876725 0.000000 4.228799 1.475405 5.300760 8.022711 2.480440 2.890632 1.538590 2.406450 0.000000 1.728765 4.194573 2.855064 5.006616 1.373436 2.533313 2.502776 3.617418 3.598513 0.000000 2.777257 5.118292 2.410315 3.777483 2.467740 2.939918 3.856415 4.165636 4.840630 1.501811 0.000000 3.885723 5.650379 1.409336 4.234376 3.153017 3.209529 4.520180 4.641846 5.605640 2.563688 1.426314 0.000000 3.271923 5.986651 3.709716 2.494921 3.574041 3.993966 4.908242 4.934323 5.682280 2.512521 1.417786 2.448516 0.000000 4.581185 7.127620 4.239785 1.405240 4.809838 4.973246 6.213205 5.934225 6.981151 3.820372 2.462230 2.832014 1.412144 0.000000 5.034296 6.855951 2.491182 3.688279 4.509689 4.375760 5.915779 5.701890 6.924987 3.853741 2.463478 1.417999 2.819619 2.443493 0.000000 5.321378 7.507408 3.763355 2.386450 5.186711 5.128995 6.636208 6.267146 7.520427 4.342963 2.844110 2.451397 2.446047 1.415369 1.406442 0.000000 5.520718 6.404071 1.464654 6.473899 4.380353 4.169984 5.350177 5.653578 6.550447 4.305673 3.741327 2.456922 4.899410 5.122129 2.876426 4.280219 0.000000 5.405081 8.275556 6.494837 1.464883 6.244590 6.597070 7.453813 7.177612 7.953469 5.201000 4.298625 5.128954 2.881181 2.449691 4.891053 3.722822 7.513540 0.000000 4.358710 3.438022 2.730497 5.318342 2.124901 1.100793 3.413977 2.180370 3.868194 2.644853 2.452217 2.587033 3.346943 4.116784 3.534160 4.191831 3.883986 5.865015 0.000000 4.742667 2.789468 2.752913 6.948325 2.116153 1.106183 2.765452 2.188656 3.329020 3.193234 3.560227 3.435076 4.778545 5.653525 4.583023 5.568496 3.671792 7.493111 1.790235 0.000000 3.855957 2.766181 3.980886 8.074728 2.107838 2.746857 1.108019 3.297904 2.178425 3.167032 4.381649 4.733551 5.600940 6.819731 6.132489 7.042395 5.023420 8.294053 3.753637 2.581192 0.000000 2.513613 3.447119 4.551424 7.450709 2.104213 3.402822 1.104054 3.858607 2.194080 2.562441 4.053334 4.871315 4.986354 6.351484 6.263793 6.893346 5.828426 7.394520 4.214551 3.759070 1.805554 0.000000 6.031691 2.061410 4.944148 7.455157 3.432459 2.187585 3.859653 1.102633 3.335752 4.549278 4.873877 5.124094 5.615522 6.440679 6.027090 6.621914 5.888496 7.769189 2.561907 2.492686 4.086564 4.893314 0.000000 4.870766 2.123198 5.018174 6.461374 2.776381 2.186325 3.293901 1.112107 2.684196 3.625138 4.107688 4.842116 4.572994 5.583668 5.813523 6.133048 6.265240 6.490367 2.486519 3.104005 3.989334 4.078234 1.807628 0.000000 4.052968 2.126360 5.758887 7.616926 2.783810 3.308953 2.183516 2.685248 1.110818 3.609724 4.814372 5.802414 5.398482 6.720923 7.054613 7.448774 7.111473 7.367998 4.089984 4.016528 3.098453 2.501660 3.672227 2.481827 0.000000 4.922666 2.064601 6.132728 9.082812 3.436929 3.870469 2.186583 3.332500 1.101891 4.523789 5.844190 6.567980 6.718001 8.039017 7.920308 8.567881 7.304734 8.971207 4.900012 4.116598 2.488460 2.590413 4.114537 3.670394 1.807321 0.000000 2.996733 5.980819 4.559062 2.795521 3.737078 4.355863 4.887147 5.054062 5.508337 2.663876 2.151026 3.424262 1.093287 2.194045 3.911675 3.448572 5.845452 2.587481 3.878430 5.268149 5.736893 4.818816 5.842116 4.509930 5.032850 6.508653 0.000000 5.944885 7.476438 2.763928 4.545217 5.262936 4.985180 6.610310 6.340177 7.652200 4.745937 3.458960 2.187894 3.913108 3.427885 1.093686 2.159358 2.555523 5.845485 4.174005 4.978065 6.672235 7.017679 6.537283 6.579667 7.891061 8.609104 5.004986 0.000000 6.363580 8.505023 4.667924 2.568947 6.264779 6.121969 7.720386 7.216193 8.580820 5.436173 3.937941 3.449655 3.429942 2.166893 2.183234 1.094002 4.944802 4.028276 5.136707 6.518130 8.104345 7.986908 7.481556 7.064554 8.496732 9.635836 4.347266 2.501562 0.000000 5.828141 6.316901 2.047792 7.481778 4.548109 4.365202 5.246937 5.788023 6.461975 4.694048 4.449592 3.332295 5.727721 6.105732 3.949433 5.349228 1.100019 8.448130 4.337330 3.644334 4.704817 5.744852 6.006375 6.541628 7.164767 7.081862 6.592667 3.649057 6.042018 0.000000 6.304725 6.618244 2.137510 6.523386 4.888613 4.354655 5.950582 5.723065 6.984455 4.919386 4.176514 2.818111 5.202910 5.233627 2.878000 4.235786 1.107925 7.667172 3.898956 3.840243 5.651785 6.558045 5.763919 6.335627 7.529953 7.784477 6.207755 2.316954 4.756108 1.804029 0.000000 5.710016 7.346536 2.130906 6.380138 5.074751 5.067941 6.058856 6.587959 7.357336 4.732004 4.038208 2.745157 5.040353 5.099883 2.848679 4.161225 1.106949 7.473094 4.717976 4.679553 5.783871 6.380048 6.892013 7.110648 7.852830 8.112833 6.009598 2.390905 4.707685 1.804659 1.809724 0.000000 4.788805 8.308460 6.446895 2.132598 6.092943 6.686411 7.192481 7.346119 7.798166 4.919483 4.201244 5.148571 2.858455 2.757258 5.083296 4.060463 7.515169 1.107176 6.082248 7.568396 8.042965 6.977096 8.060754 6.695520 7.207549 8.759625 2.375893 6.071717 4.491346 8.391204 7.824634 7.405369 0.000000 6.453370 9.293410 7.499552 2.049274 7.336166 7.641284 8.542631 8.170151 8.998549 6.300591 5.368020 6.111658 3.954440 3.328214 5.717578 4.434199 8.443368 1.099888 6.870606 8.536181 9.390979 8.474312 8.711319 7.441757 8.373096 10.013234 3.680930 6.592113 4.500218 9.413800 8.540885 8.347713 1.805947 0.000000 5.291948 7.576588 6.510922 2.134663 5.845046 6.115354 7.004659 6.486693 7.312151 4.967884 4.228501 5.203278 2.872241 2.786384 5.150932 4.117364 7.640418 1.107860 5.427671 7.091883 7.907685 7.013547 7.062107 5.695883 6.651105 8.330502 2.380937 6.152933 4.554201 8.523218 7.756534 7.757548 1.808505 1.804532 0.000000 C13H17NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:18,17,16,15,6,7,8,9,13,14,11,12,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:35S1OOONCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s1s5;s10;s3s11;s11;s4s13;s12;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5001597 0.2478522 0.2140033 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= 10731 NPrTT= 53729 LenC2= 9618 LenP2D= 30754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1182.74952699057 -1182.80759672108 -0.058069730504 -1182.90500355506 -0.097406833982 -1182.90194025495 0.003063300105 -1182.93466680808 -0.032726553128 -1182.93850863849 -0.003841830412 -1182.93889408015 -0.000385441661 -1182.93892498492 -0.000030904769 -1182.93893514870 -0.000010163774 -1182.93890170481 0.000033443887 -1182.93890186440 -0.000000159595 -1182.93890187901 -0.000000014601 -1182.93890216831 -0.000000289305 -1182.93890224630 -0.000000077986 -1182.93890224847 -0.000000002175 -1182.93890224853 -0.000000000054 -1182.93890224854 -0.000000000014 -1182.93890224853 0.000000000012 -1182.93890225 18 1.178115024322e+03 -5.724871284043e+03 1.890359779431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922911. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.92D+02 1.14D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.46D+02 2.39D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 6.66D-01 5.85D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.93D-04 1.38D-03. 72 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 6.42D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 6.86D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.83D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.155 -7.889 184.755 -11.174 -15.871 142.963 373.403 -26.285 356.693 -23.255 -71.612 284.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2699.900S 2018-04-10T11:43:40.000+02:00 -88.02253 -18.79850 -18.79070 -18.76986 -14.05010 -9.97933 -9.96989 -9.96337 -9.95795 -9.95323 -9.95009 -9.94857 -9.94218 -9.93372 -9.92778 -9.91576 -9.91134 -9.91084 -7.62432 -5.64787 -5.64115 -5.63489 -0.97394 -0.96605 -0.94533 -0.88531 -0.78524 -0.72560 -0.71653 -0.69152 -0.67707 -0.65608 -0.62909 -0.61866 -0.60413 -0.56999 -0.55206 -0.53655 -0.50114 -0.49074 -0.46934 -0.44819 -0.44192 -0.43437 -0.43076 -0.42526 -0.41789 -0.41050 -0.40952 -0.39938 -0.39403 -0.38187 -0.37141 -0.36582 -0.36501 -0.34596 -0.33893 -0.33332 -0.33142 -0.30860 -0.30360 -0.29572 -0.28909 -0.27846 -0.26721 -0.24855 -0.23614 -0.21607 -0.18499 -0.17978 -0.16219 -0.07074 -0.03469 -0.01808 0.03362 0.04411 0.04594 0.07224 0.08084 0.08548 0.09145 0.09259 0.10045 0.10304 0.11090 0.12160 0.12428 0.13609 0.13785 0.14455 0.14731 0.15785 0.16419 0.16611 0.17010 0.17162 0.17368 0.17816 0.18032 0.19323 0.19516 0.19856 0.20639 0.21760 0.22153 0.23292 0.24061 0.24403 0.25384 0.26639 0.27758 0.28368 0.28620 0.29449 0.29632 0.30035 0.30417 0.30679 0.33059 0.33928 0.34638 0.34780 0.35093 0.35657 0.36261 0.36824 0.37446 0.38349 0.38889 0.39732 0.40345 0.41331 0.42204 0.43688 0.44307 0.45316 0.46228 0.46984 0.48176 0.49501 0.50140 0.52192 0.53615 0.55437 0.56000 0.58954 0.59903 0.61569 0.62962 0.64438 0.65088 0.66373 0.69079 0.71247 0.71535 0.74160 0.76294 0.79412 0.80117 0.80782 0.83937 0.85487 0.86444 0.87511 0.89673 0.90946 0.91618 0.93541 0.95494 0.95918 0.98957 0.99511 0.99846 1.02460 1.02902 1.05074 1.05427 1.06274 1.07880 1.08990 1.09691 1.10072 1.10542 1.12945 1.13912 1.14873 1.17324 1.18401 1.21214 1.21696 1.25433 1.27459 1.32171 1.35641 1.44887 1.47644 1.50207 1.68909 1.77514 1.82952 5.16372 5.21528 5.22210 7.48550 22.29079 22.45726 22.50734 22.51463 22.53380 22.54259 22.57857 22.59420 22.60831 22.64625 22.67200 22.71281 22.78902 31.49566 41.50988 41.55424 41.57749 191.73070 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 35 S O O O 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 H -0.062773 -0.240766 -0.279105 -0.270079 -0.034380 -0.336881 -0.357369 -0.313935 -0.305979 -0.398625 0.336270 0.204665 -0.471912 0.334110 -0.329730 -0.367194 -0.541434 -0.539141 0.242511 0.238345 0.232668 0.254587 0.224970 0.194289 0.206555 0.225419 0.276776 0.242900 0.251479 0.244949 0.215003 0.230468 0.230966 0.243637 0.218735 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 O N C C C C C C C C C C C C C -0.062773 -0.240766 -0.279105 -0.270079 -0.034380 0.143975 0.129886 0.105324 0.125995 -0.398625 0.336270 0.204665 -0.195135 0.334110 -0.086830 -0.115715 0.148987 0.154197 0.00000 1.33900058e-01 9.27666856e-01 -1.02833257e+00 2.16154733e+02 -7.88942869e+00 1.84754686e+02 -1.11738374e+01 -1.58712294e+01 1.42963335e+02 -0.0007 -0.0006 0.0012 4.5642 5.9371 10.2201 30.8868 54.1000 64.2571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8540 54.0909 64.2290 65.7105 76.6427 113.5626 132.5179 149.3969 157.6885 184.9567 220.9644 246.4459 253.0960 261.5395 277.6801 305.5717 325.2403 378.6640 388.9817 404.7425 421.7427 442.3644 460.1826 481.6425 503.1639 526.4376 597.6250 610.7954 638.9578 658.5735 708.0335 730.4568 781.9658 803.9194 806.7049 830.0258 865.5904 888.5595 904.5681 931.1901 979.8853 984.6898 1007.8577 1011.4876 1018.4634 1049.0741 1071.2939 1106.1070 1113.4492 1113.6423 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