Gaussian 09 GINC-KIMIK2034 CBGUSER 000284055 EM64L-G09RevD.01 26-Mar-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 166.17869999999994 0 1 AuxInfo=1/0/N:11,12,10,6,4,8,7,5,3,9,2,1/E:(1,2)/CRV:10.3,11.2/rA:31SN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s4s5;s3;s5;s2s3s8;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21445.inp" -scrdir="/scratch/" chk=000284055.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 000284055 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 14 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 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 0 2 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 31 9 4 7 9 13 6 14 15 6 8 10 16 17 18 11 12 19 9 20 21 22 23 24 25 26 27 28 29 30 1.7155 1.3526 1.286 1.5419 1.5539 1.5287 1.1224 1.5327 1.1085 1.1077 1.5411 1.5445 1.5311 1.119 1.1068 1.106 1.5328 1.5345 1.118 1.51 1.1083 1.11 1.0962 1.0955 1.0956 1.0976 1.0947 1.0953 1.0959 1.0954 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 7 7 9 3 3 3 6 6 14 6 6 6 8 8 10 4 4 4 5 5 17 3 3 3 11 11 12 5 5 5 9 9 20 2 2 3 5 5 5 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 9 7 9 13 9 13 13 6 14 15 14 15 15 8 10 16 10 16 16 5 17 18 17 18 18 11 12 19 12 19 19 9 20 21 20 21 21 3 8 8 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 104.5042 126.1751 112.869 108.1863 108.1292 110.9684 107.7646 108.8198 112.98 108.7984 109.4954 109.767 109.7753 105.7667 110.0943 110.9084 108.5305 110.496 108.1121 108.6201 111.1735 109.9701 109.7874 110.0955 109.8438 105.8327 110.8763 110.2874 108.5536 109.9998 108.6598 108.3992 110.3303 109.6832 110.1243 112.2761 109.0142 105.292 116.5751 127.8228 115.5917 111.2285 111.5684 112.0267 107.1482 107.2225 107.3846 111.6151 111.4625 111.9771 107.4107 106.6577 107.441 111.6741 111.076 111.6598 107.1842 107.5745 107.4407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 31 1 1 7 7 7 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 7 7 13 13 3 3 3 14 14 14 15 15 15 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 5 5 20 20 21 21 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 3 8 6 14 15 6 14 15 6 14 15 11 12 19 11 12 19 11 12 19 2 8 2 8 2 8 5 17 18 5 17 18 5 17 18 4 17 18 4 17 18 4 17 18 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 2 3 2.6342 -179.2956 -0.5331 -70.1773 167.6552 52.5047 53.0091 -69.1584 175.6911 170.7099 48.5424 -66.6081 173.1465 -64.7642 53.8579 51.5189 173.6082 -67.7697 -67.5296 54.5597 173.1818 125.2592 -53.657 -110.4101 70.6737 8.002 -170.9141 -56.6352 65.5586 -178.3864 64.9878 -172.8184 -56.7634 -179.1611 -56.9673 59.0878 56.0482 -66.0729 177.7665 178.6555 56.5344 -59.6262 -62.0998 175.7791 59.6185 -54.7191 -178.905 65.6658 -177.5689 58.2452 -57.1841 63.6865 -60.4995 -175.9287 58.9353 178.5176 -61.0515 -178.6907 -59.1084 61.3225 -60.2555 59.3268 179.7577 53.1027 173.2095 -66.3959 -69.1544 50.9524 171.3471 172.3274 -67.5658 52.8289 -62.9993 177.405 57.4937 59.6057 -59.99 -179.9013 178.2842 58.6885 -61.2228 -123.0045 55.7683 -0.3248 178.448 115.9465 -65.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 31683 LenC2= 6244 LenP2D= 21023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.45D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00322 0.00354 0.00367 0.00474 0.00565 0.00663 0.01101 0.01428 0.02282 0.02720 0.03601 0.03848 0.03882 0.04229 0.04381 0.04552 0.04601 0.04868 0.04913 0.05064 0.05336 0.05388 0.05453 0.05524 0.05548 0.05550 0.05593 0.05718 0.05921 0.06124 0.07677 0.08192 0.08372 0.08721 0.09072 0.09918 0.10546 0.13156 0.15260 0.15394 0.15811 0.15965 0.16000 0.16002 0.16005 0.16025 0.16052 0.16073 0.16210 0.16590 0.17024 0.17811 0.20230 0.21617 0.22160 0.26667 0.26896 0.27390 0.28095 0.28498 0.28943 0.29012 0.29271 0.29927 0.30643 0.31315 0.31583 0.31915 0.32609 0.32702 0.32789 0.32932 0.33038 0.33047 0.33312 0.33977 0.34124 0.34153 0.34187 0.34212 0.34239 0.34266 0.34391 0.37742 0.45696 0.77521 RFO step: Lambda=-8.13816187D-08. 1 2 3 0.00163657 0.00000200 0.00000000 0.00000173 0.00000006 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.46694 2.65259 2.48503 2.94806 2.96600 2.89898 2.09288 2.92208 2.09493 2.08905 2.92774 2.94963 2.91484 2.09926 2.09712 2.09323 2.92512 2.92629 2.09723 2.86876 2.09044 2.09691 2.08971 2.09045 2.09228 2.09088 2.08984 2.08790 2.09181 2.08961 2.08740 1.82939 2.16276 1.99303 1.87558 1.90238 1.95682 1.86847 1.86292 1.96862 1.88755 1.92073 1.90005 1.92561 1.85740 1.91835 1.95718 1.88115 1.93483 1.87401 1.89548 1.95199 1.92575 1.91449 1.90284 1.90874 1.85756 1.93636 1.93800 1.90120 1.91730 1.88722 1.88216 1.93646 1.91099 1.89403 1.95919 1.90076 1.85977 2.00142 2.26552 2.01491 1.93680 1.94610 1.93511 1.88047 1.88071 1.88204 1.92975 1.93130 1.95845 1.88694 1.86901 1.88568 1.92912 1.92561 1.96592 1.87974 1.88498 1.87549 -0.00764 -3.11871 -0.03595 -1.23806 2.94282 0.92052 0.94415 -1.15816 3.10273 2.95679 0.85449 -1.16781 3.06252 -1.08318 0.98706 0.92403 3.06152 -1.15143 -1.11337 1.02412 3.09436 2.12829 -0.96326 -1.95109 1.24055 0.08964 -3.00191 -0.98652 1.13474 -3.10747 1.10861 -3.05331 -1.01234 3.14078 -1.02114 1.01984 0.94775 -1.18667 3.07201 3.10835 0.97394 -1.05057 -1.08947 3.05930 1.03479 -0.93053 -3.10259 1.15712 -3.10411 1.00701 -1.01646 1.11116 -1.06091 -3.08438 1.01048 3.10692 -1.07896 -3.12135 -1.02490 1.07240 -1.06648 1.02997 3.12727 1.02998 3.12014 -1.05540 -1.11948 0.97068 3.07833 3.11384 -1.07919 1.02846 -1.00739 -3.08453 1.10293 1.14110 -0.93604 -3.03176 -3.08907 1.11698 -0.97875 -2.09778 0.98461 0.04668 3.12907 2.10179 -1.09901 0.00001 0.00002 0.00010 -0.00002 -0.00001 -0.00007 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00009 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00042 0.00015 -0.00007 -0.00008 -0.00012 0.00005 -0.00001 0.00000 -0.00005 0.00005 0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00009 0.00004 0.00004 -0.00013 -0.00006 -0.00001 -0.00005 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 0.00017 0.00002 -0.00008 -0.00013 0.00004 -0.00001 0.00003 0.00017 -0.00019 -0.00004 0.00005 0.00002 0.00002 0.00015 0.00007 0.00003 -0.00006 -0.00007 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00005 -0.00001 0.00010 -0.00009 0.00007 0.00004 0.00004 -0.00005 -0.00001 -0.00001 0.00008 -0.00013 -0.00007 -0.00009 0.00023 -0.00014 0.00002 0.00013 0.00003 -0.00004 -0.00007 0.00006 0.00001 0.00001 -0.00009 -0.00006 -0.00007 0.00004 0.00008 0.00011 0.00001 -0.00007 -0.00002 0.00001 0.00004 0.00003 -0.00051 -0.00014 0.00013 0.00064 0.00077 0.00058 0.00048 0.00060 0.00041 0.00063 0.00075 0.00056 0.00110 0.00114 0.00119 0.00134 0.00138 0.00143 0.00112 0.00116 0.00121 -0.00006 -0.00029 -0.00026 -0.00049 -0.00013 -0.00036 -0.00036 -0.00044 -0.00032 -0.00052 -0.00060 -0.00048 -0.00031 -0.00039 -0.00027 -0.00007 -0.00003 -0.00011 -0.00009 -0.00005 -0.00013 -0.00009 -0.00006 -0.00014 0.00042 0.00045 0.00021 0.00038 0.00041 0.00017 0.00040 0.00043 0.00019 0.00001 0.00009 0.00003 0.00007 0.00015 0.00009 0.00006 0.00014 0.00008 0.00152 0.00147 0.00153 0.00146 0.00142 0.00147 0.00148 0.00144 0.00149 0.00152 0.00155 0.00157 0.00148 0.00151 0.00153 0.00144 0.00147 0.00148 -0.00047 -0.00020 -0.00042 -0.00015 -0.00024 0.00003 -0.00008 -0.00018 0.00002 0.00005 0.00002 -0.00009 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00011 -0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 0.00009 0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00001 -0.00008 0.00001 -0.00004 0.00000 -0.00005 0.00009 -0.00010 0.00004 0.00003 -0.00004 -0.00001 0.00003 0.00010 -0.00005 -0.00003 0.00001 0.00005 0.00002 -0.00007 -0.00005 0.00003 0.00003 -0.00012 -0.00003 0.00002 0.00009 0.00000 -0.00008 -0.00005 0.00014 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00006 0.00001 0.00003 0.00006 0.00008 -0.00001 -0.00008 -0.00001 0.00001 0.00001 -0.00042 -0.00027 -0.00003 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0.00002 -0.00003 0.00001 0.00015 -0.00014 0.00000 0.00007 -0.00007 0.00004 0.00012 0.00007 -0.00002 0.00003 -0.00017 0.00006 0.00004 -0.00007 0.00000 0.00003 0.00005 -0.00006 0.00006 -0.00008 0.00012 0.00006 -0.00002 -0.00010 0.00002 0.00002 -0.00003 -0.00016 -0.00005 0.00000 0.00023 -0.00022 -0.00003 0.00027 0.00000 -0.00008 -0.00003 0.00008 0.00002 0.00002 -0.00009 -0.00010 -0.00013 0.00005 0.00011 0.00017 0.00009 -0.00008 -0.00009 0.00000 0.00005 0.00004 -0.00093 -0.00041 0.00010 0.00040 0.00057 0.00040 0.00026 0.00044 0.00026 0.00041 0.00059 0.00041 0.00184 0.00183 0.00197 0.00200 0.00200 0.00214 0.00183 0.00183 0.00196 0.00044 0.00001 0.00028 -0.00014 0.00037 -0.00005 -0.00035 -0.00034 -0.00024 -0.00049 -0.00047 -0.00038 -0.00036 -0.00035 -0.00025 0.00002 0.00003 -0.00004 -0.00017 -0.00015 -0.00022 -0.00011 -0.00009 -0.00016 0.00043 0.00050 0.00034 0.00053 0.00060 0.00044 0.00054 0.00061 0.00045 0.00028 0.00033 0.00028 0.00023 0.00028 0.00023 0.00022 0.00027 0.00022 0.00217 0.00211 0.00217 0.00209 0.00203 0.00209 0.00213 0.00207 0.00213 0.00241 0.00241 0.00248 0.00238 0.00237 0.00244 0.00226 0.00225 0.00232 -0.00091 -0.00041 -0.00097 -0.00047 -0.00072 -0.00022 3.46692 2.65283 2.48520 2.94804 2.96594 2.89877 2.09293 2.92208 2.09493 2.08899 2.92775 2.94970 2.91483 2.09930 2.09710 2.09321 2.92519 2.92629 2.09728 2.86851 2.09035 2.09691 2.08963 2.09037 2.09223 2.09081 2.08975 2.08779 2.09176 2.08954 2.08733 1.82954 2.16287 1.99297 1.87550 1.90240 1.95679 1.86848 1.86307 1.96848 1.88755 1.92079 1.89998 1.92565 1.85752 1.91842 1.95716 1.88119 1.93466 1.87406 1.89552 1.95191 1.92575 1.91452 1.90289 1.90868 1.85763 1.93628 1.93812 1.90126 1.91727 1.88712 1.88218 1.93648 1.91096 1.89386 1.95914 1.90076 1.86000 2.00120 2.26549 2.01518 1.93680 1.94602 1.93507 1.88055 1.88072 1.88207 1.92967 1.93120 1.95832 1.88699 1.86912 1.88585 1.92920 1.92553 1.96582 1.87973 1.88503 1.87553 -0.00858 -3.11912 -0.03585 -1.23766 2.94339 0.92092 0.94441 -1.15772 3.10299 2.95720 0.85507 -1.16740 3.06436 -1.08135 0.98903 0.92603 3.06352 -1.14930 -1.11154 1.02595 3.09632 2.12873 -0.96325 -1.95081 1.24041 0.09001 -3.00197 -0.98687 1.13440 -3.10771 1.10812 -3.05379 -1.01272 3.14042 -1.02149 1.01958 0.94776 -1.18664 3.07197 3.10819 0.97379 -1.05080 -1.08957 3.05921 1.03463 -0.93010 -3.10209 1.15746 -3.10359 1.00761 -1.01602 1.11169 -1.06030 -3.08393 1.01075 3.10725 -1.07869 -3.12112 -1.02462 1.07263 -1.06626 1.03024 3.12749 1.03214 3.12224 -1.05323 -1.11740 0.97270 3.08041 3.11597 -1.07712 1.03059 -1.00498 -3.08212 1.10541 1.14348 -0.93366 -3.02932 -3.08681 1.11923 -0.97643 -2.09868 0.98420 0.04571 3.12859 2.10107 -1.09923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.008075 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288515e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 31 9 4 7 9 13 6 14 15 6 8 10 16 17 18 11 12 19 9 20 21 22 23 24 25 26 27 28 29 30 1.8346 1.4037 1.315 1.56 1.5695 1.5341 1.1075 1.5463 1.1086 1.1055 1.5493 1.5609 1.5425 1.1109 1.1097 1.1077 1.5479 1.5485 1.1098 1.5181 1.1062 1.1096 1.1058 1.1062 1.1072 1.1064 1.1059 1.1049 1.1069 1.1058 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 1 4 4 4 7 7 9 3 3 3 6 6 14 6 6 6 8 8 10 4 4 4 5 5 17 3 3 3 11 11 12 5 5 5 9 9 20 2 2 3 5 5 5 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 9 7 9 13 9 13 13 6 14 15 14 15 15 8 10 16 10 16 16 5 17 18 17 18 18 11 12 19 12 19 19 9 20 21 20 21 21 3 8 8 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 104.8165 123.917 114.1922 107.4626 108.9986 112.1175 107.0556 106.7376 112.7937 108.1487 110.0495 108.8648 110.3294 106.4212 109.9131 112.1382 107.7822 110.8574 107.3727 108.603 111.8406 110.3371 109.6922 109.0248 109.3627 106.4304 110.9452 111.0393 108.9305 109.8531 108.1296 107.8399 110.9509 109.4916 108.5197 112.2534 108.9055 106.557 114.6727 129.8047 115.4459 110.9705 111.5034 110.8734 107.7427 107.7566 107.8331 110.5666 110.6553 112.2109 108.1137 107.0863 108.0415 110.5303 110.3293 112.6387 107.701 108.0013 107.4576 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 31 1 1 7 7 7 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 7 7 13 13 3 3 3 14 14 14 15 15 15 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 5 5 20 20 21 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 3 8 6 14 15 6 14 15 6 14 15 11 12 19 11 12 19 11 12 19 2 8 2 8 2 8 5 17 18 5 17 18 5 17 18 4 17 18 4 17 18 4 17 18 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 2 -0.438 -178.689 -2.06 -70.9357 168.6111 52.742 54.0958 -66.3574 177.7735 169.4116 48.9584 -66.9107 175.4694 -62.0616 56.5542 52.9429 175.4119 -65.9723 -63.7912 58.6778 177.2937 121.9421 -55.1905 -111.7893 71.0781 5.1358 -171.9968 -56.5236 65.0158 -178.0449 63.5185 -174.942 -58.0027 179.9536 -58.507 58.4323 54.3019 -67.9911 176.013 178.0955 55.8025 -60.1934 -62.4218 175.2851 59.2893 -53.3155 -177.7656 66.2982 -177.8524 57.6975 -58.2387 63.6646 -60.7855 -176.7217 57.896 178.0136 -61.82 -178.84 -58.7224 61.444 -61.1048 59.0128 179.1792 59.0133 178.7706 -60.4699 -64.1417 55.6156 176.3751 178.4097 -61.8331 58.9264 -57.7192 -176.7306 63.1932 65.3804 -53.6309 -173.7072 -176.9905 63.9981 -56.0781 -120.1938 56.4139 2.6746 179.2823 120.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.17869999999994 AuxInfo=1/0/N:11,12,10,6,4,8,7,5,3,9,2,1/E:(1,2)/CRV:10.3,11.2/rA:31SN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s4s5;s3;s5;s2s3s8;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.715451 0.000000 4.058070 2.397861 0.000000 4.988643 3.478121 1.541876 0.000000 4.360598 3.573564 3.013194 2.535827 0.000000 5.329200 4.111798 2.563522 1.532661 1.541127 0.000000 4.960193 3.415906 1.553924 2.579597 3.811620 3.193913 0.000000 3.230240 2.513052 2.571244 2.953527 1.544467 2.529027 3.184899 0.000000 2.683434 1.285991 1.528719 2.487107 2.507190 2.912877 2.540045 1.509999 0.000000 5.374653 4.890094 4.424279 3.892451 1.531123 2.530537 4.926990 2.526999 3.860914 0.000000 4.655045 3.359186 2.541962 3.923767 4.758639 4.511997 1.532768 3.680703 2.924396 5.808573 0.000000 6.304788 4.662695 2.534339 3.091372 4.943421 3.928514 1.534489 4.607993 3.889184 6.040774 2.512546 0.000000 4.177208 2.472483 1.122385 2.171200 3.970327 3.506713 2.176856 3.508234 2.168812 5.445687 2.826578 2.706877 0.000000 4.877950 3.488196 2.169737 1.108525 2.821003 2.174181 3.514491 3.377653 2.787910 4.230382 4.707068 3.988427 2.410772 0.000000 5.988884 4.392585 2.178161 1.107708 3.495588 2.173676 2.765453 3.961582 3.453983 4.698059 4.226207 2.683519 2.540653 1.767243 0.000000 4.165821 3.540940 3.380083 2.784468 1.118960 2.173302 4.505852 2.170706 2.764511 2.165750 5.420081 5.577859 4.117669 2.608941 3.792746 0.000000 5.861274 4.617998 2.861565 2.175514 2.184560 1.106830 2.909511 2.823800 3.340624 2.752595 4.232500 3.570734 3.892671 3.089939 2.491947 3.096863 0.000000 6.199473 5.044546 3.513764 2.172529 2.180688 1.105966 4.177057 3.491452 3.918226 2.772996 5.565745 4.672699 4.324759 2.487682 2.502356 2.500836 1.765272 0.000000 5.310800 3.934565 2.184097 2.767677 3.404485 2.804344 1.118031 2.910434 2.837572 4.241193 2.167014 2.165100 3.096412 3.820843 3.003756 4.306504 2.201868 3.779130 0.000000 2.780495 2.718762 3.534196 3.963919 2.183333 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1.105776 3.758465 5.117415 3.755849 6.515391 4.228971 5.540237 2.529008 6.333398 4.842040 7.285546 7.555450 6.347593 3.108306 2.478882 3.749230 1.786722 0.000000 7.012279 5.237271 2.876733 2.847644 4.850657 3.572675 2.221466 4.859408 4.319572 5.881105 3.515213 1.104607 3.184311 3.773511 2.153087 5.464062 3.196726 4.109311 2.511292 5.951423 4.623605 6.234888 6.823756 5.687558 3.858508 3.754411 4.393132 1.789191 1.782068 0.000000 1.403691 2.579398 4.470808 5.177657 3.858009 5.111963 5.299574 2.771951 2.939405 4.537647 5.164548 6.780195 4.859455 5.110087 6.252412 3.725052 5.594515 5.924144 5.345884 1.917558 3.457566 5.455575 4.096010 5.022770 5.423096 6.059025 4.292792 7.038472 7.459686 7.219984 0.000000 0.8094416 0.6357619 0.4197515 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 31683 LenC2= 6220 LenP2D= 20903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.53D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -844.196378929263 -844.250226487306 -0.053847558043 -844.500136177948 -0.249909690642 -844.505281148597 -0.005144970649 -844.526460841911 -0.021179693314 -844.529228197740 -0.002767355828 -844.529383214122 -0.000155016382 -844.529395262158 -0.000012048036 -844.529437393406 -0.000042131247 -844.529437974586 -0.000000581180 -844.529437855439 0.000000119147 -844.529438036786 -0.000000181346 -844.529438054886 -0.000000018101 -844.529438055793 -0.000000000906 -844.529438055837 -0.000000000045 -844.529438055856 -0.000000000018 -844.529438056 16 8.415480060822e+02 -3.687887478279e+03 1.148808712706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58732669e-01 -1.17369142e+00 7.15530836e-01 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 16 7 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 1 1 0.005590942 0.038549657 -0.011734416 -0.024808270 0.002229104 -0.019137949 -0.002056907 0.005343126 -0.006321650 -0.003792862 -0.007630179 -0.008242375 0.004514743 -0.004542859 0.000780900 0.001176027 -0.002079151 -0.002904264 0.000043676 -0.002540979 0.003377866 0.001055609 0.003669398 0.003189004 -0.004380322 -0.023438335 0.008606440 0.004483908 -0.000124199 -0.001741208 0.000243442 0.002797361 0.002360582 0.000194937 -0.004090661 0.001633167 0.006239798 0.000410480 0.008038513 0.001311734 0.000291740 0.000589456 0.001193980 0.000460637 -0.000984988 -0.003171533 -0.001126880 0.003858847 0.000872179 0.000677635 0.002370148 0.001216975 -0.000397294 -0.000780272 -0.003927404 0.002268406 -0.002858809 0.000165611 -0.001373391 -0.000471898 0.000163740 -0.002387481 -0.000619930 0.002500923 -0.005386357 -0.002820594 0.005255272 0.005136674 0.001270960 -0.004730228 -0.001089198 0.005830631 -0.001881901 0.001940785 -0.005175821 -0.004609368 -0.002381949 0.005633963 0.004778597 0.003904818 0.002462692 -0.002740741 0.004631004 -0.004939304 -0.003411254 -0.001282056 0.005760467 0.000072204 -0.005567276 -0.001615618 0.018436493 -0.006872578 0.014585459 0.038549657 0.007228550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.538392369922 -844.538416687400 -0.000024317477 -844.538416482877 0.000000204523 -844.538416730366 -0.000000247489 -844.538416743444 -0.000000013077 -844.538416744792 -0.000000001348 -844.538416744996 -0.000000000204 -844.538416745016 -0.000000000020 -844.538416745 8 8.409798305644e+02 -3.661469162038e+03 1.135973840653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 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 -88.095621 -14.020054 -9.947286 -9.915096 -9.911626 -9.906903 -9.906662 -9.897534 -9.896766 -9.891219 -9.883787 -9.877733 -7.695964 -5.720268 -5.714397 -5.704132 -0.841742 -0.760215 -0.727633 -0.680264 -0.672531 -0.638406 -0.612043 -0.610498 -0.549745 -0.521229 -0.507842 -0.466712 -0.448171 -0.423230 -0.405178 -0.397849 -0.390081 -0.385710 -0.363471 -0.357082 -0.347188 -0.335337 -0.333081 -0.328648 -0.325424 -0.304039 -0.302565 -0.295817 -0.290009 -0.284722 -0.276950 -0.269186 -0.266663 -0.215221 -0.195115 -0.040327 -0.027642 0.005374 0.072678 0.079328 0.086051 0.101659 0.106903 0.114225 0.122533 0.126754 0.133219 0.141669 0.145676 0.148311 0.159045 0.164288 0.166997 0.170075 0.180412 0.181761 0.187606 0.199808 0.203862 0.208291 0.220889 0.226579 0.227624 0.236920 0.248765 0.253204 0.264019 0.273589 0.287010 0.299066 0.309554 0.314880 0.322414 0.340489 0.346497 0.352323 0.360845 0.368699 0.381704 0.399503 0.410883 0.425930 0.432171 0.439140 0.444840 0.469214 0.472561 0.481398 0.493624 0.502740 0.512353 0.538504 0.551868 0.563779 0.575735 0.594437 0.613335 0.631187 0.654283 0.663510 0.706238 0.716339 0.752020 0.791706 0.842959 0.864096 0.892829 0.902119 0.949970 0.971088 0.984163 0.998092 1.014423 1.048542 1.058837 1.062180 1.065919 1.087446 1.118845 1.131986 1.139662 1.148445 1.161310 1.174216 1.187974 1.190956 1.227793 1.266443 1.279252 1.339241 1.386993 1.403588 1.463559 1.511917 5.088582 5.129324 5.158399 7.268092 22.427545 22.538004 22.596331 22.611443 22.649558 22.654333 22.660327 22.673322 22.678587 22.706274 31.511710 191.480145 121.096404 22.046931 15.955032 15.959616 15.955670 15.959929 15.957221 15.957802 15.957327 15.956800 15.956826 15.956669 18.393283 17.452924 17.460916 17.475694 1.898617 1.418110 1.356418 1.450607 1.863105 1.699098 1.456061 1.442834 1.396136 1.215951 1.519695 1.197295 1.190759 1.196071 0.989081 0.994643 1.118127 1.075187 1.183105 1.086544 1.125671 1.028141 1.203829 1.162980 1.136845 1.279958 1.543410 1.130950 1.431751 1.402493 1.368255 1.391495 1.286367 1.910845 1.840438 1.842345 2.495831 1.564156 1.091658 1.022754 1.018439 1.023925 1.107748 1.098323 1.166412 1.078411 1.073459 1.223811 0.949299 1.138470 1.063695 1.203252 1.368608 1.177810 1.238199 1.151381 1.009801 1.129739 1.315749 1.197011 1.243030 1.334356 1.406570 1.705228 1.238986 1.417887 1.419616 1.495446 1.510230 1.576421 1.679035 1.514684 1.460553 1.321352 1.627195 1.703134 1.769867 1.452281 1.944675 2.064092 2.082053 1.907773 2.300996 2.410612 2.320440 2.323971 2.511016 2.464861 2.411158 2.590217 2.393204 2.318510 2.243103 2.200730 2.355367 2.211183 2.080202 1.930534 2.124978 1.815794 1.862241 2.510711 2.303442 2.033431 2.911076 2.978082 2.470246 2.750958 3.091629 3.079038 3.010421 3.027596 2.860104 2.635014 2.648239 2.960252 2.836931 2.787936 2.672914 2.671801 2.633947 2.757966 2.927175 2.720953 2.654802 2.785247 2.699270 2.698479 2.895211 2.728348 3.016831 3.079746 3.238057 3.322209 13.836523 13.870534 13.872307 29.632598 57.421571 57.416038 57.413180 57.411281 57.391570 57.394795 57.370576 57.381616 57.385766 57.393205 80.064016 495.014405 8.409798305644D+02 PT1674.300S 2018-03-26T16:56:25.000+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 S N 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 H H 0.162909 -0.370703 -0.112329 -0.487450 0.019983 -0.447839 -0.066947 -0.572630 0.121335 -0.752762 -0.730914 -0.744158 0.243330 0.221766 0.206729 0.217765 0.200272 0.211350 0.205094 0.203028 0.239107 0.225894 0.218742 0.214891 0.227766 0.213539 0.225212 0.219964 0.219935 0.218803 0.048315 0.00000 -9.90690 -9.90666 -9.89753 -9.89677 -9.89122 -9.88379 -9.87773 -7.69596 -5.72027 -5.71440 -5.70413 -0.84174 -0.76021 -0.72763 -0.68026 -0.67253 -0.63841 -0.61204 -0.61050 -0.54974 -0.52123 -0.50784 -0.46671 -0.44817 -0.42323 -0.40518 -0.39785 -0.39008 -0.38571 -0.36347 -0.35708 -0.34719 -0.33534 -0.33308 -0.32865 -0.32542 -0.30404 -0.30256 -0.29582 -0.29001 -0.28472 -0.27695 -0.26919 -0.26666 -0.21522 -0.19511 -0.04033 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-0.05091 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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1S|2S|31 H 1S|2S 0.74113 1.22724 0.97854 1.00831 1.10359 0.85209 1.79355 1.79559 1.80414 0.21197 0.21179 0.21045 0.63559 0.65760 0.76886 0.49854 0.61807 0.80675 1.16021 0.82983 0.90949 0.90887 0.92359 0.89444 0.96249 0.27644 0.14498 0.32267 1.17435 0.81399 0.72271 0.64579 0.86576 0.86169 0.88755 0.04736 0.01646 0.07506 1.17429 0.81417 0.72017 0.66883 0.89145 0.87449 0.89143 0.14483 0.12699 0.17352 1.17436 0.81417 0.72583 0.54016 0.86715 0.84146 0.89234 0.03964 -0.00161 0.10557 1.17430 0.81422 0.72238 0.63496 0.87088 0.88471 0.90068 0.10806 0.16204 0.16539 1.17436 0.81415 0.72484 0.56160 0.86185 0.86643 0.86969 0.08312 0.03082 0.09913 1.17426 0.81409 0.72053 0.66213 0.89136 0.89271 0.89422 0.14022 0.15331 0.19116 1.17451 0.81387 0.76882 0.37777 0.86713 0.85256 0.79646 0.10211 -0.04655 0.17246 1.17426 0.81429 0.72452 0.70845 0.89611 0.91242 0.89566 0.18851 0.22640 0.19101 1.17426 0.81428 0.72435 0.70324 0.91153 0.88049 0.91147 0.22326 0.14580 0.22032 1.17426 0.81429 0.72452 0.70085 0.88274 0.90311 0.91561 0.17767 0.20609 0.22678 0.51273 0.24296 0.51309 0.26889 0.51524 0.27197 0.51567 0.26604 0.51348 0.29044 0.51410 0.27612 0.51942 0.27419 0.51357 0.28319 0.50882 0.25832 0.51035 0.26739 0.51069 0.27318 0.51004 0.28101 0.50884 0.27290 0.51135 0.28122 0.51216 0.25870 0.50976 0.27535 0.51056 0.27398 0.51343 0.26903 0.49178 0.45006 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 S N 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 H H 0.076206 -0.332995 -0.110714 -0.480158 0.000945 -0.437632 -0.085994 -0.533989 0.120866 -0.731631 -0.708991 -0.725900 0.244313 0.218017 0.212794 0.218298 0.196081 0.209784 0.206393 0.203240 0.232852 0.222267 0.216125 0.208951 0.218262 0.207430 0.229135 0.214887 0.215460 0.217543 0.058154 0.00000 3.86580895e-01 -1.31729296e+00 7.64595912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9826 -3.3482 1.9434 3.9941 -78.8192 -92.6609 -85.4787 1.5236 1.2199 5.9376 6.8337 -7.0080 0.1742 1.5236 1.2199 5.9376 -19.2990 -96.7101 34.8152 -2.7677 -13.8641 11.6005 -12.9291 -30.0496 23.2781 6.9122 -1753.3407 -1875.7243 -467.6948 -82.6383 39.4832 -96.7971 154.6586 39.6391 119.0709 -569.1722 -373.3261 -394.1726 46.7894 27.7329 -39.9929 0 -844.5384167 8.871E-9 3.688E-5 5.0807169,-5.2102595,0.1295426,1.1327681,0.9069994,4.4144399 C01 [X(C10H19N1S1)] 0.3865809 -1.317293 0.7645959 @ 0.000002922 0.000011591 0.000003904 -0.000007644 0.000082270 -0.000031402 0.000046583 0.000090150 -0.000003581 -0.000024146 -0.000001077 -0.000013290 -0.000011398 -0.000030018 -0.000007809 -0.000001421 -0.000006636 0.000025991 0.000012250 -0.000026268 -0.000034253 -0.000034770 0.000094794 0.000005528 0.000069491 -0.000220109 0.000099672 0.000014244 -0.000020856 0.000039265 -0.000034534 0.000069898 0.000025371 -0.000035007 -0.000000779 -0.000029807 -0.000007417 0.000013890 -0.000024901 0.000020598 0.000009360 0.000005096 0.000014649 0.000017335 0.000000336 0.000014736 -0.000001812 0.000002627 -0.000008625 0.000002878 -0.000010806 -0.000004852 0.000004941 -0.000001604 0.000007780 -0.000005204 0.000009712 -0.000012848 -0.000032716 -0.000002810 -0.000012167 -0.000027773 0.000001542 -0.000025611 0.000009072 0.000024339 -0.000035523 -0.000030700 0.000015342 -0.000007644 -0.000010379 -0.000010513 0.000017590 -0.000011336 0.000003083 0.000017518 -0.000005355 -0.000041854 -0.000014153 -0.000026896 -0.000020451 0.000015256 0.000004007 -0.000009357 0.000006242 0.000019917 -0.000047910 -0.000005424 0.000034788 -0.000010379 0.000023323 -0.000006974 0.000038916 166.17869999999994 AuxInfo=1/0/N:11,12,10,6,4,8,7,5,3,9,2,1/E:(1,2)/CRV:10.3,11.2/rA:31SN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s4s5;s3;s5;s2s3s8;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000284055 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 0 1 AuxInfo=1/0/N:11,12,10,6,4,8,7,5,3,9,2,1/E:(1,2)/CRV:10.3,11.2/rA:31SN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s4s5;s3;s5;s2s3s8;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22069.inp" -scrdir="/scratch/" chk=000284055-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 000284055 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 14 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 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 0 2 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 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 (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| 0.000346 0.000117 0.064494 0.017641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160813e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.9770406191 166 376 166 51 51 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 31 31 31 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 0 166.17869999999994 AuxInfo=1/0/N:11,12,10,6,4,8,7,5,3,9,2,1/E:(1,2)/CRV:10.3,11.2/rA:31SN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s4s5;s3;s5;s2s3s8;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.834624 0.000000 4.168907 2.401432 0.000000 5.071189 3.468801 1.560047 0.000000 4.448225 3.625137 3.048233 2.563953 0.000000 5.420075 4.135332 2.587257 1.546297 1.549296 0.000000 5.113428 3.461522 1.569539 2.627552 3.873995 3.256001 0.000000 3.330014 2.567064 2.580537 2.968319 1.560876 2.546359 3.227057 0.000000 2.790612 1.315021 1.534073 2.494688 2.536818 2.930609 2.574866 1.518081 0.000000 5.460992 4.960151 4.469496 3.939803 1.542465 2.565273 5.001099 2.555377 3.899918 0.000000 4.841493 3.436050 2.568353 3.980705 4.856402 4.600260 1.547905 3.764780 2.987640 5.922677 0.000000 6.477956 4.719800 2.570314 3.135393 4.994754 3.971292 1.548528 4.651062 3.938287 6.099730 2.534170 0.000000 4.235070 2.407829 1.107502 2.187518 3.988553 3.523080 2.170181 3.487089 2.135071 5.473868 2.801816 2.760959 0.000000 4.889650 3.422199 2.177181 1.108591 2.824739 2.174520 3.551284 3.356575 2.758864 4.256053 4.742183 4.044544 2.427334 0.000000 6.074103 4.379497 2.199619 1.105477 3.522486 2.191086 2.827705 3.983955 3.466130 4.749487 4.289856 2.744039 2.571023 1.773121 0.000000 4.213163 3.567086 3.409624 2.800657 1.110882 2.164628 4.557335 2.169299 2.780551 2.169447 5.500585 5.626089 4.135385 2.605323 3.801913 0.000000 5.976976 4.660729 2.884477 2.194389 2.180088 1.109749 2.975638 2.840259 3.363449 2.769239 4.331998 3.610746 3.911456 3.099040 2.528721 3.081492 0.000000 6.265522 5.052614 3.538997 2.184569 2.182947 1.107691 4.243393 3.507028 3.931288 2.808584 5.654749 4.720485 4.347789 2.493591 2.517330 2.484075 1.775927 0.000000 5.448676 3.978130 2.196665 2.842459 3.482021 2.904217 1.109807 2.951390 2.862301 4.333782 2.167205 2.163932 3.086421 3.880340 3.101641 4.370481 2.312644 3.890657 0.000000 2.861348 2.779286 3.541657 3.975226 2.193697 3.505027 4.206746 1.106213 2.190937 2.775764 4.479186 5.684304 4.314550 4.184208 5.030728 2.499490 3.841018 4.346280 3.943821 0.000000 4.061361 3.254552 2.852053 3.378232 2.183553 2.820513 2.913841 1.109636 2.151152 2.766232 3.355813 4.354221 3.853209 4.040764 4.222795 3.081985 2.662616 3.833795 2.346754 1.776119 0.000000 6.329431 5.778359 5.106140 4.262407 2.196121 2.812726 5.705364 3.524939 4.723720 1.105828 6.784245 6.625248 6.070201 4.469955 4.936931 2.525889 3.095386 2.602521 5.048875 3.791693 3.789664 0.000000 5.211478 5.096033 5.104366 4.760599 2.203140 3.532843 5.699945 2.810065 4.230448 1.106217 6.419152 6.934537 6.053770 4.950892 5.669478 2.520465 3.800661 3.814229 5.077845 2.573771 3.116363 1.786659 0.000000 5.966630 5.373913 4.646133 4.261845 2.195918 2.842872 4.819946 2.822885 4.212571 1.107189 5.692932 5.882419 5.726604 4.817661 4.949606 3.099535 2.592197 3.201428 3.963736 3.146569 2.575817 1.787600 1.788787 0.000000 4.812508 3.376721 2.810086 4.296213 5.484053 5.204579 2.196257 4.399667 3.298088 6.699434 1.106446 2.818198 2.590743 4.882284 4.546882 5.961108 5.102271 6.220399 3.094694 5.057602 4.208968 7.533219 7.167909 6.595399 0.000000 5.822385 4.517198 3.535234 4.811499 5.646382 5.303381 2.196974 4.593497 4.020506 6.553686 1.105897 2.749665 3.799065 5.672761 4.974016 6.400105 4.833246 6.327655 2.523192 5.293071 3.975374 7.410011 7.078596 6.156563 1.791113 0.000000 4.091129 3.001153 2.846193 4.284528 4.587118 4.691611 2.215792 3.252794 2.657687 5.554877 1.104867 3.514075 3.209864 4.958096 4.829624 5.216098 4.489493 5.793888 2.526915 3.749838 2.834428 6.520165 5.879672 5.348735 1.778571 1.789017 0.000000 6.518213 4.722694 2.801709 3.470836 5.601165 4.617221 2.196712 5.205037 4.208050 6.853666 2.828480 1.106937 2.533327 4.155583 3.029891 6.068846 4.466045 5.327285 3.092159 6.190712 5.073295 7.371535 7.644717 6.759734 2.662285 3.152190 3.855469 0.000000 7.210948 5.531999 3.533404 4.157764 5.775190 4.791789 2.193276 5.337727 4.755358 6.727469 2.729114 1.105776 3.758466 5.117415 3.755849 6.515391 4.228972 5.540237 2.529008 6.333399 4.842041 7.285545 7.555451 6.347593 3.108306 2.478881 3.749230 1.786723 0.000000 7.012279 5.237271 2.876734 2.847644 4.850658 3.572675 2.221467 4.859408 4.319572 5.881105 3.515213 1.104607 3.184311 3.773511 2.153087 5.464062 3.196726 4.109310 2.511292 5.951423 4.623605 6.234888 6.823756 5.687557 3.858508 3.754411 4.393132 1.789192 1.782068 0.000000 1.403691 2.579399 4.470808 5.177657 3.858009 5.111963 5.299573 2.771951 2.939405 4.537646 5.164547 6.780195 4.859455 5.110087 6.252411 3.725052 5.594514 5.924144 5.345884 1.917557 3.457566 5.455574 4.096009 5.022770 5.423096 6.059025 4.292792 7.038472 7.459686 7.219984 0.000000 C10H19NS 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 0 166.17869999999994 AuxInfo=1/0/N:11,12,10,6,4,8,7,5,3,9,2,1/E:(1,2)/CRV:10.3,11.2/rA:31SN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s4s5;s3;s5;s2s3s8;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8094415 0.6357619 0.4197515 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= 6555 NPrTT= 31683 LenC2= 6220 LenP2D= 20903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.53D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -844.227116009879 -844.272764068929 -0.045648059050 -844.500238245140 -0.227474176211 -844.509085511442 -0.008847266301 -844.534908133966 -0.025822622524 -844.537911879180 -0.003003745214 -844.538245334953 -0.000333455773 -844.538270191358 -0.000024856405 -844.538270967755 -0.000000776397 -844.538521624267 -0.000250656512 -844.538521907600 -0.000000283333 -844.538521886337 0.000000021263 -844.538521914911 -0.000000028574 -844.538521918001 -0.000000003090 -844.538521918265 -0.000000000265 -844.538521918350 -0.000000000085 -844.538521918330 0.000000000021 -844.538521918 17 8.409792893468e+02 -3.661468578564e+03 1.135973726680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408265. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 2.36D+02 8.28D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 4.62D+01 2.25D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 1.93D-01 7.39D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 1.66D-04 1.82D-03. 41 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 8.57D-09 1.05D-05. 4 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 4.41D-13 1.09D-07. 1 vectors produced by pass 6 Test12= 6.11D-15 1.04D-09 XBig12= 3.03D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.525 9.686 133.200 -4.770 4.716 102.890 277.585 31.810 215.189 -5.977 21.708 181.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1567.800S 2018-03-26T17:03:06.000+02:00 -88.09561 -14.02005 -9.94730 -9.91511 -9.91164 -9.90690 -9.90667 -9.89755 -9.89678 -9.89123 -9.88378 -9.87773 -7.69596 -5.72026 -5.71439 -5.70413 -0.84174 -0.76023 -0.72764 -0.68027 -0.67253 -0.63841 -0.61204 -0.61050 -0.54974 -0.52123 -0.50784 -0.46671 -0.44819 -0.42323 -0.40518 -0.39785 -0.39009 -0.38572 -0.36347 -0.35708 -0.34718 -0.33534 -0.33308 -0.32865 -0.32542 -0.30404 -0.30256 -0.29581 -0.29001 -0.28472 -0.27694 -0.26918 -0.26666 -0.21522 -0.19510 -0.04033 -0.02764 0.00537 0.07268 0.07933 0.08605 0.10166 0.10691 0.11423 0.12254 0.12676 0.13321 0.14167 0.14567 0.14830 0.15904 0.16428 0.16700 0.17008 0.18041 0.18176 0.18761 0.19982 0.20386 0.20829 0.22089 0.22658 0.22762 0.23692 0.24876 0.25321 0.26403 0.27358 0.28702 0.29907 0.30955 0.31488 0.32241 0.34049 0.34650 0.35233 0.36085 0.36870 0.38172 0.39950 0.41089 0.42594 0.43218 0.43914 0.44483 0.46921 0.47256 0.48141 0.49364 0.50273 0.51234 0.53854 0.55184 0.56380 0.57575 0.59442 0.61332 0.63118 0.65427 0.66350 0.70622 0.71632 0.75191 0.79169 0.84295 0.86410 0.89283 0.90212 0.94996 0.97109 0.98416 0.99808 1.01442 1.04854 1.05884 1.06215 1.06589 1.08744 1.11884 1.13198 1.13966 1.14844 1.16128 1.17421 1.18798 1.19095 1.22780 1.26646 1.27926 1.33923 1.38698 1.40360 1.46357 1.51194 5.08859 5.12933 5.15838 7.26809 22.42753 22.53800 22.59632 22.61143 22.64955 22.65433 22.66032 22.67332 22.67858 22.70626 31.51171 191.48015 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 S N 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 H H 0.076262 -0.333016 -0.110941 -0.480150 0.000816 -0.437544 -0.085649 -0.534097 0.120903 -0.731521 -0.709103 -0.725928 0.244282 0.218058 0.212792 0.218291 0.196083 0.209774 0.206312 0.203275 0.232914 0.222243 0.216117 0.208946 0.218289 0.207430 0.229140 0.214903 0.215468 0.217526 0.058121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.134384 -0.333016 0.133341 -0.049299 0.219107 -0.031686 0.120663 -0.097907 0.120903 -0.084215 -0.054244 -0.078031 0.00000 7.31819149e-01 1.26660690e+00 5.74013563e-01 1.61525349e+02 9.68573200e+00 1.33200331e+02 -4.77041537e+00 4.71578680e+00 1.02890406e+02 -0.0027 -0.0026 -0.0012 9.0361 10.3239 15.4764 39.3433 56.7324 73.4802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2855 55.8067 73.2757 132.5621 166.9604 176.4276 199.1619 206.7323 221.8655 229.0297 270.7968 292.0552 306.6061 327.8463 353.2680 385.4006 400.3947 425.2766 459.0774 502.5201 562.4399 586.9269 651.7130 770.1015 787.8199 825.1751 861.1084 870.5238 884.8789 915.2155 923.8486 946.6085 954.5281 967.8889 974.8485 1033.7594 1071.7132 1089.7657 1092.1250 1125.8633 1139.7819 1165.9241 1170.9911 1210.4098 1223.4116 1258.7248 1266.4935 1273.5643 1288.0330 1306.3471 1316.1620 1326.7155 1330.4321 1346.8948 1352.5876 1378.3918 1386.6824 1397.4483 1456.0503 1464.2228 1465.2625 1468.3720 1474.5709 1475.1310 1475.5455 1483.2459 1490.5871 1571.2023 2283.6574 2959.4905 2965.6868 2967.9124 2968.3540 2972.0622 2975.2892 2976.5588 2983.5524 3009.9418 3026.9172 3033.1914 3045.4338 3063.4608 3064.8173 3069.0776 3071.7858 3072.7560 3076.4044 2.4969 4.4701 3.1582 2.9464 2.0848 1.4184 1.0750 1.2380 1.6899 1.3403 3.1484 4.5761 2.5954 2.3964 2.8071 2.6128 2.4518 1.7740 2.6962 3.5192 3.6122 3.3473 4.2033 2.0133 2.0163 2.0388 1.6192 1.8491 2.2874 1.1918 1.7150 1.7115 1.4075 1.7340 1.7016 1.6331 1.6297 1.9464 2.0215 1.9995 2.5106 1.8819 1.8083 1.6843 1.7715 1.6285 1.3628 1.2897 1.4009 1.3021 1.4240 1.4274 1.3405 1.3891 1.5989 1.2071 1.2118 1.2044 1.0919 1.0602 1.0521 1.0797 1.0590 1.0541 1.0555 1.0571 1.0568 8.3270 1.0383 1.0759 1.0759 1.0483 1.0556 1.0360 1.0383 1.0632 1.0658 1.0849 1.0977 1.0985 1.1002 1.0991 1.0998 1.0992 1.0991 1.0993 1.0985 0.0023 0.0082 0.0100 0.0305 0.0342 0.0260 0.0251 0.0312 0.0490 0.0414 0.1360 0.2300 0.1438 0.1518 0.2064 0.2287 0.2316 0.1890 0.3348 0.5236 0.6732 0.6794 1.0519 0.7035 0.7373 0.8179 0.7074 0.8256 1.0553 0.5882 0.8624 0.9036 0.7556 0.9571 0.9528 1.0282 1.1028 1.3619 1.4206 1.4933 1.9216 1.5072 1.4609 1.4539 1.5622 1.5202 1.2879 1.2325 1.3693 1.3092 1.4534 1.4804 1.3980 1.4848 1.7235 1.3512 1.3729 1.3858 1.3639 1.3392 1.3309 1.3716 1.3567 1.3515 1.3540 1.3702 1.3834 12.1117 3.1903 5.5521 5.5754 5.4406 5.4802 5.3919 5.4152 5.5500 5.5898 5.7911 5.9258 5.9545 6.0119 6.0775 6.0863 6.1003 6.1106 6.1154 6.1254 0.0733 0.3658 0.0749 4.7075 3.3218 13.6022 0.3568 0.7067 0.7399 0.5131 0.9316 0.2277 0.5299 0.6043 1.1248 4.5260 1.3479 0.6873 0.0922 3.9692 25.3670 4.8908 6.8126 2.8857 9.1823 21.8854 10.3363 5.2346 7.6381 2.1537 1.4907 1.4556 1.3620 13.2300 6.0102 0.1366 9.3255 2.1889 6.1404 9.4177 1.5839 3.2547 7.3232 3.6774 9.1674 3.0643 6.6919 3.1655 2.5172 2.1545 1.1884 5.6679 3.4382 3.4104 6.2268 13.6275 11.7291 17.8085 6.2803 7.0966 2.3768 9.2876 15.2703 25.1643 6.1857 11.3669 10.4187 15.4241 68.2119 1.1453 11.3684 10.6709 36.4928 28.8290 32.3512 59.2421 16.9258 28.5548 49.8117 24.9253 44.0511 57.2160 3.9162 33.5876 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