Gaussian 09 GINC-KIMIK2069 CBGUSER 000056263 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,11,7,5,9,10,12,13,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s5;s1;s4;s4;s3;s8s9;s8s10;s7;s3;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20635.inp" -scrdir="/scratch/" chk=000056263.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000056263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 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 1 1 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 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 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 6 8 3 32 33 4 11 15 9 10 6 7 16 17 18 19 14 20 21 12 13 12 22 13 23 24 25 26 27 28 29 30 31 1.4209 1.3707 1.4748 1.0194 1.0196 1.4911 1.5397 1.0976 1.3948 1.395 1.5221 1.5261 1.0972 1.0974 1.0978 1.0963 1.5203 1.0962 1.0961 1.39 1.3901 1.3949 1.0868 1.3949 1.0868 1.096 1.096 1.0958 1.0863 1.0856 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 32 2 2 2 4 4 11 3 3 9 6 6 6 7 7 16 1 1 1 5 5 18 5 5 5 14 14 20 1 1 12 4 4 12 4 4 13 3 3 3 24 24 25 8 8 9 8 8 10 7 7 7 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 32 33 33 4 11 15 11 15 15 9 10 10 7 16 17 16 17 17 5 18 19 18 19 19 14 20 21 20 21 21 12 13 13 12 22 22 13 23 23 24 25 26 25 26 26 9 27 27 10 28 28 29 30 31 30 31 31 116.8237 109.4838 109.3188 106.1537 112.3595 108.7555 106.6819 112.5951 109.3608 106.7707 119.9988 120.0017 119.9995 111.6688 109.4378 109.2429 110.2849 110.2059 105.8268 108.8481 111.6552 109.1449 107.7346 110.0204 109.4197 111.4989 109.9283 109.8478 108.9994 109.2423 107.2213 119.6371 119.6654 120.6975 120.002 120.9412 119.0568 120.0023 121.1413 118.8536 110.6651 110.7647 112.2089 107.6656 107.6826 107.6707 119.6539 120.5605 119.7856 119.6448 122.6471 117.6832 111.0078 110.9913 110.2626 108.3159 108.0708 108.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 32 32 32 33 33 33 2 2 11 11 15 15 2 2 2 4 4 4 15 15 15 3 3 10 10 3 3 9 9 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 1 1 13 13 1 1 12 12 4 4 22 22 4 4 23 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 8 8 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 5 18 19 12 13 4 11 15 4 11 15 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 12 22 12 22 13 23 13 23 1 18 19 1 18 19 1 18 19 14 20 21 14 20 21 14 20 21 29 30 31 29 30 31 29 30 31 9 27 9 27 10 28 10 28 8 27 8 27 8 28 8 28 150.8138 32.0078 -89.0909 -149.9955 29.9901 179.0665 -55.5935 59.2327 63.1697 -171.4903 -56.664 -118.2805 61.7231 118.5061 -61.4903 -0.016 179.9875 179.4877 60.1558 -60.2052 -55.3101 -174.642 64.997 64.7192 -54.6127 -174.9737 -179.986 -0.0139 0.0104 179.9825 179.9943 -0.6243 -0.0021 179.3792 -179.3559 -58.1206 61.0922 58.2452 179.4805 -61.3067 -57.1917 64.0436 -176.7436 178.2299 57.2328 -60.5212 -59.8579 179.145 61.3909 56.6207 -64.3764 177.8696 -60.3633 60.161 179.9032 61.1744 -178.3013 -58.5591 178.036 -61.4397 58.3025 179.9942 0.0086 0.0087 -179.9769 -179.9859 1.8711 -0.0004 -178.1434 -0.0137 179.972 -179.9863 -0.0005 -0.0029 178.2314 -179.3983 -1.164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6578 LenP2D= 21550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.65D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00261 0.00401 0.00448 0.00497 0.00657 0.00865 0.01643 0.01949 0.02157 0.02168 0.02174 0.02187 0.02197 0.02210 0.02253 0.02331 0.02571 0.03623 0.03665 0.04904 0.04916 0.05033 0.05454 0.05501 0.05555 0.05578 0.05593 0.05616 0.05789 0.06171 0.08284 0.08349 0.11003 0.12155 0.12204 0.13704 0.14793 0.15880 0.15983 0.15996 0.16000 0.16000 0.16004 0.16011 0.16019 0.16087 0.16116 0.16239 0.17008 0.18439 0.21117 0.21910 0.21999 0.22503 0.23040 0.23988 0.24223 0.24907 0.28446 0.29371 0.30109 0.30260 0.30911 0.32771 0.33836 0.33971 0.33996 0.34043 0.34090 0.34109 0.34120 0.34128 0.34180 0.34221 0.34282 0.34304 0.34322 0.35078 0.35192 0.35236 0.35348 0.35989 0.40636 0.42300 0.43501 0.44438 0.44500 0.46411 0.46731 0.47509 0.48846 0.53025 RFO step: Lambda=-1.93680929D-07. 1 2 3 0.00194456 0.00000182 0.00000000 0.00000211 0.00000185 0.00000185 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.78391 2.65690 2.79650 1.93629 1.93667 2.89304 2.92925 2.11397 2.68152 2.67274 2.89172 2.92253 2.09193 2.09197 2.09932 2.09933 2.91732 2.09631 2.09629 2.67773 2.67975 2.66081 2.07437 2.67025 2.07020 2.08595 2.09321 2.08655 2.06828 2.06796 2.09023 2.09030 2.08865 2.05483 1.99072 1.99234 1.96372 1.92671 1.89168 1.96620 1.93744 1.87214 1.86942 2.10562 2.11281 2.06404 1.95659 1.90123 1.90128 1.91861 1.91889 1.86482 1.87098 1.91379 1.91387 1.93611 1.93626 1.89282 1.96172 1.91107 1.91096 1.91031 1.91000 1.85682 2.01632 2.17538 2.09147 2.11593 2.08667 2.08058 2.11822 2.06351 2.10136 1.93201 1.93676 1.91562 1.88904 1.89513 1.89429 2.09076 2.07100 2.12140 2.08593 2.11299 2.08426 1.93686 1.93663 1.94440 1.87860 1.88229 1.88244 -3.14074 1.03921 -1.03728 3.13679 0.00053 -2.97383 -0.84845 1.21694 1.01806 -3.13975 -1.07436 -2.52604 0.65700 1.65904 -1.44110 -0.37782 2.80522 -3.11780 1.06755 -1.02610 -0.99902 -3.09685 1.09268 1.03951 -1.05832 3.13121 -3.09309 0.05161 0.00818 -3.13030 3.09650 -0.05968 -0.00461 3.12240 3.13595 -1.05825 1.04677 1.00863 3.09762 -1.08055 -1.01953 1.06946 -3.10872 3.13674 1.00967 -1.01984 -1.02909 3.12702 1.09751 1.01913 -1.10794 -3.13745 -1.04652 1.04131 3.13900 1.08099 -3.11437 -1.01667 3.10952 -1.08584 1.01186 -3.13941 -0.00501 -0.00287 3.13153 -3.14078 0.00116 0.00635 -3.13489 -0.00452 -3.13870 3.13398 -0.00021 -0.00258 3.13867 -3.12927 0.01198 0.00019 0.00010 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00022 0.00022 0.00003 0.00001 0.00023 -0.00012 -0.00007 -0.00003 0.00001 -0.00003 0.00005 -0.00006 -0.00008 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00011 -0.00002 -0.00013 0.00005 -0.00017 0.00004 -0.00006 -0.00003 -0.00004 -0.00005 -0.00003 -0.00002 0.00001 -0.00005 -0.00012 -0.00015 -0.00024 -0.00012 -0.00007 -0.00004 -0.00013 0.00016 -0.00019 0.00029 0.00003 -0.00006 0.00003 0.00027 -0.00011 -0.00024 -0.00008 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0.00020 0.00009 0.00006 0.00003 0.00006 -0.00013 -0.00003 -0.00002 0.00004 -0.00005 -0.00012 -0.00009 0.00003 0.00006 -0.00004 -0.00003 -0.00006 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00006 -0.00001 -0.00002 0.00000 0.00004 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00018 -0.00010 -0.00009 -0.00014 -0.00011 -0.00005 -0.00015 0.00020 0.00026 -0.00016 0.00002 0.00014 -0.00011 0.00003 0.00012 0.00001 0.00001 -0.00006 -0.00021 0.00024 -0.00031 -0.00010 0.00014 0.00023 -0.00013 0.00005 0.00002 0.00001 0.00004 0.00001 -0.00012 0.00005 0.00006 -0.00007 0.00005 0.00002 -0.00011 -0.00008 0.00020 -0.00014 0.00009 0.00021 -0.00006 -0.00008 -0.00003 -0.00002 -0.00006 0.00008 0.00000 0.00008 -0.00008 0.00003 0.00006 -0.00008 0.00001 -0.00002 0.00000 -0.00109 -0.00098 -0.00122 0.00070 0.00120 0.00030 -0.00005 0.00017 0.00070 0.00035 0.00057 -0.00201 -0.00203 -0.00167 -0.00169 -0.00202 -0.00204 -0.00006 0.00004 -0.00011 -0.00041 -0.00030 -0.00046 -0.00009 0.00001 -0.00014 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0.00017 -0.00010 -0.00005 0.00016 -0.00003 -0.00044 0.00047 0.00014 -0.00003 -0.00019 -0.00003 0.00005 0.00006 -0.00008 -0.00029 0.00037 -0.00013 -0.00020 0.00033 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00005 -0.00112 -0.00126 -0.00122 0.00153 0.00205 -0.00013 -0.00035 0.00013 0.00080 0.00058 0.00106 -0.00338 -0.00321 -0.00306 -0.00289 -0.00372 -0.00356 0.00023 0.00019 0.00026 -0.00013 -0.00016 -0.00010 0.00021 0.00018 0.00024 0.00020 0.00001 0.00003 -0.00015 -0.00007 0.00002 0.00010 0.00019 0.00136 0.00130 0.00169 0.00141 0.00134 0.00174 0.00138 0.00131 0.00171 0.00139 0.00140 0.00144 0.00135 0.00136 0.00139 0.00144 0.00145 0.00148 -0.00005 -0.00012 -0.00009 -0.00012 -0.00019 -0.00016 -0.00009 -0.00016 -0.00013 0.00049 0.00042 0.00001 -0.00007 -0.00042 -0.00060 0.00012 -0.00007 -0.00008 0.00000 0.00010 0.00018 -0.00018 0.00001 -0.00026 -0.00007 2.78441 2.65721 2.79678 1.93635 1.93674 2.89314 2.92910 2.11389 2.68153 2.67271 2.89157 2.92248 2.09191 2.09194 2.09928 2.09932 2.91725 2.09629 2.09630 2.67781 2.67973 2.66067 2.07438 2.67014 2.07023 2.08587 2.09318 2.08656 2.06827 2.06791 2.09022 2.09030 2.08860 2.05468 1.99039 1.99201 1.96352 1.92650 1.89153 1.96602 1.93745 1.87215 1.86997 2.10549 2.11277 2.06420 1.95675 1.90115 1.90116 1.91854 1.91888 1.86494 1.87063 1.91376 1.91370 1.93642 1.93643 1.89288 1.96157 1.91105 1.91103 1.91039 1.91008 1.85677 2.01595 2.17557 2.09164 2.11582 2.08662 2.08074 2.11818 2.06307 2.10184 1.93215 1.93673 1.91544 1.88901 1.89518 1.89435 2.09068 2.07071 2.12177 2.08580 2.11280 2.08459 1.93683 1.93661 1.94438 1.87857 1.88235 1.88249 3.14133 1.03795 -1.03851 3.13833 0.00257 -2.97396 -0.84880 1.21706 1.01886 -3.13917 -1.07330 -2.52942 0.65379 1.65598 -1.44399 -0.38155 2.80167 -3.11757 1.06774 -1.02585 -0.99914 -3.09702 1.09258 1.03972 -1.05815 3.13145 -3.09290 0.05162 0.00821 -3.13045 3.09643 -0.05966 -0.00450 3.12259 3.13731 -1.05695 1.04846 1.01004 3.09896 -1.07882 -1.01816 1.07077 -3.10701 3.13813 1.01108 -1.01840 -1.02774 3.12838 1.09891 1.02057 -1.10649 -3.13596 -1.04657 1.04119 3.13892 1.08087 -3.11456 -1.01683 3.10943 -1.08600 1.01173 -3.13892 -0.00459 -0.00286 3.13146 -3.14119 0.00056 0.00647 -3.13496 -0.00460 -3.13871 3.13407 -0.00003 -0.00275 3.13868 -3.12953 0.01191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000022 0.008065 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.294714e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 6 8 3 32 33 4 11 15 9 10 6 7 16 17 18 19 14 20 21 12 13 12 22 13 23 24 25 26 27 28 29 30 31 1.4732 1.406 1.4798 1.0246 1.0248 1.5309 1.5501 1.1187 1.419 1.4144 1.5302 1.5465 1.107 1.107 1.1109 1.1109 1.5438 1.1093 1.1093 1.417 1.4181 1.408 1.0977 1.413 1.0955 1.1038 1.1077 1.1042 1.0945 1.0943 1.1061 1.1061 1.1053 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 3 3 32 2 2 2 4 4 11 3 3 9 6 6 6 7 7 16 1 1 1 5 5 18 5 5 5 14 14 20 1 1 12 4 4 12 4 4 13 3 3 3 24 24 25 8 8 9 8 8 10 7 7 7 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 32 33 33 4 11 15 11 15 15 9 10 10 7 16 17 16 17 17 5 18 19 18 19 19 14 20 21 20 21 21 12 13 13 12 22 22 13 23 23 24 25 26 25 26 26 9 27 27 10 28 28 29 30 31 30 31 31 117.7329 114.0598 114.1527 112.5126 110.3924 108.3855 112.655 111.0073 107.2656 107.1096 120.6434 121.0549 118.2606 112.1044 108.9325 108.9353 109.9282 109.9443 106.8466 107.1993 109.6519 109.6568 110.9312 110.9395 108.4505 112.3982 109.4964 109.49 109.4526 109.4351 106.3878 115.5266 124.6403 119.8324 121.2336 119.5575 119.2086 121.3648 118.2306 120.3993 110.6958 110.968 109.7571 108.234 108.5829 108.5347 119.7917 118.6598 121.5472 119.5149 121.0657 119.4194 110.9738 110.9605 111.406 107.6357 107.8475 107.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 6 6 32 32 32 33 33 33 2 2 11 11 15 15 2 2 2 4 4 4 15 15 15 3 3 10 10 3 3 9 9 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 1 1 13 13 1 1 12 12 4 4 22 22 4 4 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 6 6 6 8 8 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 5 18 19 12 13 4 11 15 4 11 15 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 12 22 12 22 13 23 13 23 1 18 19 1 18 19 1 18 19 14 20 21 14 20 21 14 20 21 29 30 31 29 30 31 29 30 31 9 27 9 27 10 28 10 28 8 27 8 27 8 28 8 180.0488 59.5423 -59.4318 179.725 0.0301 -170.388 -48.6128 69.7254 58.3305 -179.8943 -61.556 -144.7316 37.6435 95.0558 -82.569 -21.6476 160.7275 -178.6367 61.1661 -58.7915 -57.2394 -177.4366 62.6058 59.5597 -60.6375 179.4049 -177.2211 2.957 0.4689 -179.353 177.4162 -3.4195 -0.2639 178.9004 179.6765 -60.6331 59.9752 57.7902 177.4807 -61.9111 -58.415 61.2754 -178.1163 179.7221 57.8499 -58.4325 -58.9625 179.1653 62.8828 58.3921 -63.4801 -179.7626 -59.961 59.6627 179.8517 61.9361 -178.4402 -58.2512 178.1624 -62.2139 57.9751 -179.875 -0.2872 -0.1644 179.4234 -179.9534 0.0666 0.364 -179.616 -0.259 -179.8345 179.5636 -0.012 -0.1476 179.8328 -179.2939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,11,7,5,9,10,12,13,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s5;s1;s4;s4;s3;s8s9;s8s10;s7;s3;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.351285 0.000000 5.641881 1.474788 0.000000 4.150805 2.464021 1.491076 0.000000 2.394413 8.527126 7.743755 6.280435 0.000000 1.420937 7.100616 6.409901 4.957063 1.522083 0.000000 3.756167 9.513640 8.757044 7.345648 1.526061 2.522090 0.000000 1.370746 5.021048 4.271135 2.780059 3.613167 2.378200 4.843293 0.000000 3.658415 3.527061 2.499684 1.394792 5.862057 4.741871 7.111715 2.407600 0.000000 3.658669 3.052725 2.499902 1.395005 5.594352 4.145038 6.484577 2.407602 2.416030 0.000000 6.393400 2.450677 1.539682 2.521525 8.219086 6.914942 9.046508 5.066155 3.584307 3.093577 0.000000 2.386545 4.696520 3.781480 2.415957 4.597434 3.606578 5.940185 1.390038 1.394887 2.789770 4.748489 0.000000 2.386977 4.351582 3.781691 2.416168 4.250865 2.775536 5.172953 1.390141 2.789897 1.394914 4.389984 2.416122 0.000000 4.912161 10.905954 10.080843 8.657604 2.518092 3.872859 1.520320 6.091212 8.280999 7.896498 10.370165 7.042450 6.586081 0.000000 6.094292 2.075846 1.097624 2.124437 8.248378 7.009822 9.361328 4.749273 2.558142 3.398405 2.133229 3.950980 4.540488 10.608749 0.000000 2.630445 8.944386 8.248223 6.759620 1.097174 2.152212 2.166474 3.989084 6.229350 6.136085 8.884386 4.886346 4.766893 2.769009 8.702087 0.000000 2.619307 8.637855 7.701077 6.265575 1.097426 2.149908 2.165664 3.708011 5.689227 5.776042 8.132047 4.425118 4.536279 2.742516 8.094470 1.750687 0.000000 2.091802 6.855568 6.065723 4.694302 2.130728 1.097843 2.719310 2.529184 4.657482 3.814019 6.340280 3.722659 2.590992 4.120226 6.723435 3.043547 2.477673 0.000000 2.059792 7.188950 6.706675 5.293726 2.158981 1.096313 2.777774 2.878212 5.259970 4.299799 7.254426 4.216253 2.932161 4.192604 7.402602 2.495434 3.060906 1.790952 0.000000 4.050335 9.302370 8.484146 7.148711 2.161254 2.746831 1.096240 4.904380 7.039695 6.252276 8.592591 5.999784 5.052891 2.144362 9.127410 3.072624 2.529327 2.484826 3.102671 0.000000 4.072281 9.621671 9.015963 7.615619 2.160146 2.771511 1.096125 5.142768 7.505673 6.621389 9.343650 6.365423 5.293984 2.147387 9.699116 2.509577 3.071121 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5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13219 0.85949 0.93572 0.88892 1.00566 1.15433 1.32071 0.17155 0.32129 0.45690 1.15945 0.83094 0.84663 0.81128 0.96941 1.08910 0.99067 0.22824 0.37159 0.25383 1.17430 0.81405 0.73029 0.61357 0.88273 0.91518 0.81866 0.13629 0.17753 0.03482 1.17431 0.81394 0.75639 0.35201 0.90804 0.89814 0.82164 -0.16758 -0.24536 0.10207 1.17425 0.81417 0.72710 0.60051 0.86479 0.89339 0.92522 0.05400 0.13480 0.19817 1.17434 0.81413 0.74619 0.60590 0.84843 0.80599 0.96566 0.05642 0.09677 0.19376 1.17425 0.81430 0.72568 0.58688 0.87158 0.88793 0.92006 0.05864 0.13888 0.17216 1.17438 0.81397 0.77782 0.26345 0.78512 0.93846 0.84831 -0.03556 -0.02153 0.10670 1.17436 0.81402 0.75173 0.54160 0.92366 0.90296 0.80652 0.15214 0.16665 0.24292 1.17434 0.81393 0.75070 0.55357 0.92087 0.91414 0.79776 0.07580 0.20659 0.19420 1.17424 0.81427 0.72912 0.67406 0.92012 0.88561 0.91221 0.21835 0.16479 0.22326 1.17430 0.81407 0.74787 0.52930 0.92322 0.91399 0.81575 0.06239 0.18882 0.21310 1.17427 0.81404 0.74662 0.52899 0.93447 0.90368 0.82670 0.05705 0.14361 0.25296 1.17422 0.81434 0.72687 0.67094 0.88490 0.92047 0.91827 0.14962 0.21660 0.21644 0.52703 0.26873 0.51633 0.27074 0.51574 0.27645 0.51898 0.27826 0.52225 0.27520 0.51898 0.28501 0.51899 0.28230 0.52086 0.23565 0.51854 0.22507 0.51293 0.26092 0.51605 0.27808 0.51302 0.25095 0.51650 0.23176 0.52077 0.22758 0.51527 0.27067 0.51516 0.27105 0.51591 0.26541 0.51215 0.23057 0.51071 0.23273 -0.2560 0.4302 0.8821 1.0142 -70.0044 -85.0242 -87.8778 7.9291 -3.7039 -1.1507 10.9644 -4.0554 -6.9090 7.9291 -3.7039 -1.1507 -85.9715 -16.6866 -5.5299 -9.3841 -18.5622 1.6442 2.6310 -7.3780 1.6027 -8.3276 -5680.1333 -528.4237 -333.8155 90.2638 -30.8934 9.6598 -16.9512 -5.6678 4.6242 -1132.6901 -1106.3692 -144.7488 40.7316 -5.5385 19.4717 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 0 174.13449999999995 AuxInfo=1/0/N:14,11,7,5,9,10,12,13,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s5;s1;s4;s4;s3;s8s9;s8s10;s7;s3;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.490706 0.000000 5.780369 1.479843 0.000000 4.250858 2.472352 1.530930 0.000000 2.417652 8.636355 8.078240 6.555455 0.000000 1.473181 7.157610 6.665185 5.162844 1.530230 0.000000 3.815463 9.598197 9.193805 7.704664 1.546535 2.552336 0.000000 1.405971 5.107251 4.378047 2.847913 3.738973 2.464697 5.003801 0.000000 3.689877 3.721786 2.563552 1.418998 6.105459 4.907470 7.436307 2.443981 0.000000 3.765992 2.904776 2.564778 1.414352 5.809422 4.313013 6.766822 2.445786 2.431968 0.000000 6.464558 2.457591 1.550093 2.539287 8.697630 7.295052 9.772809 5.110012 3.433834 3.322600 0.000000 2.387815 4.877739 3.864412 2.463367 4.795680 3.737843 6.197224 1.416991 1.408040 2.819105 4.642428 0.000000 2.500848 4.285808 3.870192 2.465251 4.404321 2.900823 5.363021 1.418061 2.822023 1.413033 4.566180 2.453152 0.000000 4.985221 11.058576 10.590202 9.079010 2.567978 3.929597 1.543781 6.293216 8.673394 8.225125 11.168064 7.357024 6.813069 0.000000 6.193937 2.171785 1.118666 2.147502 8.570416 7.239325 9.788732 4.835863 2.625968 3.431357 2.162063 4.025854 4.600779 11.121160 0.000000 2.629014 8.855868 8.299411 6.773820 1.107001 2.160158 2.187299 3.968721 6.192023 6.156894 9.069058 4.847064 4.796277 2.810543 8.677586 0.000000 2.634249 9.006156 8.290943 6.778392 1.107021 2.160208 2.187521 3.973312 6.200633 6.159372 8.770253 4.855792 4.798692 2.806303 8.744997 1.777991 0.000000 2.122536 7.091513 6.607217 5.171664 2.188682 1.110911 2.822563 2.752920 5.100067 4.194649 7.027696 4.074583 2.845312 4.254282 7.302395 3.093699 2.521116 0.000000 2.122603 6.899586 6.622154 5.170169 2.188793 1.110917 2.817436 2.752214 5.096049 4.193379 7.405923 4.071444 2.843457 4.253853 7.225679 2.525394 3.093969 1.802617 0.000000 4.125905 9.570358 9.178381 7.735672 2.183463 2.781847 1.109317 5.172196 7.593218 6.710917 9.604205 6.432726 5.348577 2.180480 9.864232 3.100927 2.543387 2.594048 3.143330 0.000000 4.125200 9.435858 9.191719 7.737042 2.183376 2.786343 1.109311 5.172817 7.590047 6.715140 9.883307 6.429136 5.352708 2.180249 9.809556 2.539053 3.101059 3.158622 2.593127 1.776384 0.000000 4.554230 4.054899 2.765246 2.180662 6.961945 5.868501 8.357930 3.434699 1.097709 3.429336 3.556083 2.167033 3.919686 9.520744 2.383234 6.965733 6.977927 6.104448 6.097562 8.556522 8.549798 0.000000 4.673950 2.579713 2.745052 2.160171 6.509558 4.981265 7.290712 3.443116 3.418918 1.095502 3.345099 3.914444 2.182525 8.800041 3.770667 6.922752 6.927219 4.735178 4.729077 7.140230 7.143340 4.326638 0.000000 6.275110 3.425073 2.197870 2.776120 8.528418 7.221902 9.685647 5.003066 3.241494 3.694741 1.103835 4.369742 4.724748 11.007369 2.498090 8.904050 8.467481 6.953017 7.490107 9.519456 9.914389 3.207549 3.973370 0.000000 7.551053 2.732134 2.204220 3.506047 9.796456 8.385350 10.863907 6.184906 4.373085 4.313962 1.107677 5.656561 5.616584 12.267885 2.511322 10.150544 9.876320 8.118504 8.458099 10.689122 10.948636 4.322721 4.196678 1.791803 0.000000 6.377257 2.692985 2.186107 2.804868 8.450577 7.011552 9.395396 5.067716 3.887709 3.102093 1.104154 4.896354 4.300158 10.829923 3.085189 8.935033 8.546045 6.602387 7.107749 9.120826 9.492285 4.264859 2.884309 1.792879 1.795457 0.000000 2.566387 5.842575 4.751253 3.461901 4.784989 4.036409 6.288585 2.166423 2.189307 3.913415 5.483153 1.094486 3.436103 7.268680 4.728269 4.686667 4.700361 4.510354 4.504274 6.631238 6.623011 2.516475 5.008780 5.064618 6.455181 5.826515 0.000000 2.790573 4.924480 4.734887 3.447866 4.112910 2.594107 4.788636 2.193161 3.916194 2.171009 5.342053 3.452175 1.094316 6.306059 5.557559 4.638836 4.639750 2.351062 2.347487 4.667997 4.674710 5.013865 2.504950 5.578255 6.363965 4.896095 4.347423 0.000000 5.138779 11.392115 10.798270 9.286208 2.833461 4.252435 2.197533 6.480011 8.788556 8.516885 11.268362 7.444502 7.114545 1.106103 11.303402 3.174361 2.619788 4.466996 4.816046 2.544883 3.106671 9.581856 9.151162 11.004967 12.375570 10.945266 7.262953 6.696516 0.000000 5.135428 11.277020 10.807492 9.285101 2.830925 4.253560 2.197392 6.478014 8.782982 8.518509 11.506331 7.438366 7.115947 1.106140 11.252962 2.621577 3.163672 4.817386 4.473292 3.106804 2.546254 9.572723 9.152323 11.347742 12.599502 11.256568 7.251902 6.700121 1.785600 0.000000 5.933374 11.778204 11.396016 9.906221 3.532670 4.748201 2.202355 7.182458 9.599510 8.957959 11.952162 8.320045 7.559130 1.105265 11.984248 3.825458 3.823712 4.947150 4.943637 2.527234 2.525217 10.486987 9.438937 11.840448 13.044757 11.543971 8.298085 6.934684 1.787303 1.787430 0.000000 7.489802 1.024641 2.115701 3.389980 9.636965 8.150202 10.580179 6.098976 4.588297 3.863359 2.629573 5.816332 5.262840 12.050913 2.587180 9.875094 9.988249 8.036573 7.895972 10.515046 10.414519 4.778315 3.426436 3.675131 2.473125 2.897932 6.751887 5.862412 12.375857 12.288419 12.756124 0.000000 6.412223 1.024839 2.116914 2.728052 8.505709 7.058276 9.454538 5.083958 3.837925 3.066695 3.390022 4.888823 4.307530 10.896464 2.539645 8.620271 8.972259 7.128194 6.675944 9.525458 9.201593 4.191424 2.816781 4.265192 3.690463 3.654857 5.821297 4.916229 11.306753 11.032113 11.610969 1.704206 0.000000 2.3826221 0.2046106 0.1962518 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= 173 173 173 173 173 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6501 LenP2D= 21198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.68D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.486583571384 -597.587728608329 -0.101145036945 -597.797318138759 -0.209589530430 -597.804430657063 -0.007112518304 -597.815436526598 -0.011005869535 -597.816245677948 -0.000809151350 -597.816258398754 -0.000012720805 -597.816262079816 -0.000003681062 -597.816228308560 0.000033771256 -597.816228415574 -0.000000107013 -597.816228474345 -0.000000058772 -597.816228508592 -0.000000034247 -597.816228511653 -0.000000003061 -597.816228511699 -0.000000000046 -597.816228511733 -0.000000000034 -597.816228511737 -0.000000000004 -597.816228512 16 5.956513749631e+02 -3.105595347922e+03 1.054937550032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00728770e-01 1.69253660e-01 3.47038294e-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 32 33 8 7 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 1 1 0.006688690 -0.032317789 0.008307421 -0.000382345 0.003054102 -0.010276785 -0.016953965 0.006693648 0.009987182 -0.013173113 0.002839645 -0.000136168 -0.002418041 -0.003492319 -0.002957383 0.021875371 0.011007394 -0.000594271 -0.000415333 -0.002395703 0.000073224 0.002574546 0.003906688 -0.003776178 0.003099883 -0.005638056 0.000623123 0.005173088 0.006067690 -0.004320616 0.001116951 -0.000579073 0.001890584 0.000332689 -0.017000714 0.006669859 -0.011826578 0.018488758 -0.007223099 0.005091115 0.002615932 0.000666047 0.002236981 -0.009836817 0.013201232 0.002700720 -0.004372555 -0.004562941 -0.001683353 -0.001264309 0.006399265 -0.006039877 0.005991225 0.002308516 0.001447629 0.006646352 -0.007714787 -0.003875277 0.006605249 0.003337974 -0.000227359 0.003853109 -0.007331026 -0.005147218 -0.003119826 0.002857828 -0.005382147 0.002994536 -0.001805845 0.002762755 -0.001029660 0.004847030 -0.007392405 0.001062049 0.001056746 0.002282660 0.002994719 -0.004796787 0.005455399 -0.003789648 0.000821567 0.006153527 0.001683188 -0.001974437 0.000262249 -0.002837489 0.006502435 0.003495755 -0.005537660 -0.003084529 0.006543944 0.004198726 0.000927810 -0.010085743 0.008691653 0.000823305 0.005708801 -0.006183046 -0.010746295 0.032317789 0.007181533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.834402543826 -597.834443310462 -0.000040766636 -597.834442981478 0.000000328984 -597.834443580539 -0.000000599061 -597.834443589597 -0.000000009059 -597.834443598304 -0.000000008706 -597.834443598388 -0.000000000084 -597.834443598409 -0.000000000021 -597.834443598410 -0.000000000002 -597.834443598 9 5.946822210395e+02 -3.072165841242e+03 1.038916236556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779709 -13.967554 -9.952754 -9.946698 -9.928688 -9.897026 -9.896502 -9.895927 -9.895389 -9.893052 -9.893049 -9.891787 -9.883755 -9.878546 -0.955492 -0.801912 -0.761905 -0.723314 -0.682867 -0.668687 -0.655775 -0.631146 -0.577825 -0.551791 -0.536760 -0.519995 -0.502523 -0.468229 -0.439543 -0.433730 -0.428193 -0.404647 -0.390591 -0.388960 -0.386725 -0.370716 -0.362641 -0.359472 -0.345742 -0.335769 -0.321139 -0.317316 -0.310047 -0.305508 -0.296199 -0.294689 -0.287921 -0.283513 -0.267804 -0.259726 -0.217064 -0.183307 -0.170448 -0.028624 -0.016159 0.057781 0.075646 0.085312 0.088174 0.105916 0.107337 0.119648 0.121595 0.130219 0.135883 0.136685 0.147724 0.151025 0.158374 0.162991 0.169193 0.176581 0.178446 0.179835 0.184278 0.185560 0.190922 0.191407 0.200463 0.208959 0.229433 0.231206 0.238211 0.245839 0.255621 0.262751 0.266313 0.278469 0.284557 0.289869 0.300391 0.305008 0.316704 0.321952 0.332262 0.338229 0.345375 0.352203 0.358822 0.362564 0.381689 0.384412 0.396643 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1.036432 1.264835 1.202958 1.186741 1.268501 1.211153 1.151251 1.221833 1.229028 1.263869 1.375858 1.201263 1.431422 1.428708 1.052659 1.964823 1.522173 1.131627 1.672541 1.641210 1.364982 1.625727 1.937078 1.227942 1.033652 1.096526 1.223392 1.593309 1.040820 1.206048 1.094052 1.203943 1.284261 1.310741 1.296500 1.223985 1.270568 1.275944 0.824031 1.436362 1.361235 1.448216 1.277285 1.070794 1.200051 1.175401 1.370599 1.342969 1.481377 1.656588 1.628589 1.254575 1.396994 1.140585 1.361057 1.259452 1.552750 1.197706 1.268715 1.418644 1.436090 1.747691 1.518091 1.717579 1.442228 1.774528 1.716885 1.616500 1.512350 1.782113 2.144398 2.024144 1.888752 2.025635 1.830403 2.060486 2.261943 2.104473 2.038196 2.235682 1.737480 1.831923 2.353616 2.318114 1.935621 1.703000 2.153981 2.168814 2.245572 3.215101 2.584620 1.891781 2.101969 2.261043 2.278960 2.568476 2.772767 2.900184 2.772454 2.986728 2.916130 2.876326 3.049097 2.949379 3.102219 3.015132 3.036357 2.456523 2.883846 2.667369 2.998299 2.981639 2.576807 2.823773 2.657034 2.572385 2.746979 2.711605 2.603005 2.743149 2.576997 2.817938 2.594828 2.645084 2.938216 2.821648 2.865269 3.046787 2.886094 2.991831 5.366404 57.408969 57.411671 57.411498 57.405820 57.408426 57.403837 57.388528 57.388739 57.375830 57.386942 57.398693 57.383791 80.073604 105.841670 5.946822210395D+02 PT1543.800S 2017-05-24T15:34:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N 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 H H -0.246761 -0.551138 -0.297403 0.586377 -0.386404 -0.307587 -0.350358 0.348878 -0.476559 -0.401892 -0.716023 -0.382811 -0.382371 -0.692673 0.204248 0.212927 0.207810 0.202759 0.202556 0.196017 0.198711 0.243498 0.256387 0.226149 0.205870 0.236027 0.251743 0.251652 0.214063 0.213797 0.218677 0.257277 0.256558 0.00000 -9.89703 -9.89650 -9.89593 -9.89539 -9.89305 -9.89305 -9.89179 -9.88376 -9.87855 -0.95549 -0.80191 -0.76191 -0.72331 -0.68287 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0.99656 1.01986 1.02546 1.03651 1.05766 1.06512 1.07985 1.08797 1.09490 1.11458 1.11977 1.12371 1.13525 1.14343 1.17490 1.21064 1.21613 1.24886 1.25956 1.32029 1.38541 1.42120 1.43414 1.49720 1.81460 22.31436 22.49189 22.53611 22.57530 22.58933 22.60098 22.63990 22.65255 22.66775 22.67550 22.73776 22.79899 31.47940 41.57779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77971 -13.96755 -9.95275 -9.94670 -9.92869 -9.89703 -9.89650 -9.89593 -9.89539 -9.89305 -9.89305 -9.89179 -9.88376 -9.87855 -0.95549 -0.80191 -0.76191 -0.72331 -0.68287 -0.66869 -0.65577 -0.63115 -0.57782 -0.55179 -0.53676 -0.52000 -0.50252 -0.46823 -0.43954 -0.43373 -0.42819 -0.40465 -0.39059 -0.38896 -0.38672 -0.37072 -0.36264 -0.35947 -0.34574 -0.33577 -0.32114 -0.31732 -0.31005 -0.30551 -0.29620 -0.29469 -0.28792 -0.28351 -0.26780 -0.25973 -0.21706 -0.18331 -0.17045 -0.02862 -0.01616 0.05778 0.07565 0.08531 0.08817 0.10592 0.10734 0.11965 0.12160 0.13022 0.13588 0.13668 0.14772 0.15102 0.15837 0.16299 0.16919 0.17658 0.17845 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85935 0.94394 0.90937 0.97938 1.17930 1.27087 0.19005 0.36640 0.43673 1.15931 0.83118 0.82948 0.79301 1.01976 1.14274 0.91369 0.28419 0.47135 0.17455 1.17438 0.81412 0.72860 0.62036 0.87892 0.90060 0.80144 0.13142 0.13933 0.02383 1.17439 0.81398 0.75378 0.40397 0.89613 0.87998 0.81213 -0.17281 -0.16577 0.12972 1.17428 0.81420 0.72507 0.61926 0.84836 0.89680 0.92106 0.04042 0.15065 0.19209 1.17442 0.81414 0.74550 0.62480 0.82324 0.83482 0.92295 0.05697 0.12177 0.17137 1.17430 0.81432 0.72387 0.60679 0.85384 0.88845 0.90912 0.05095 0.15112 0.16974 1.17447 0.81404 0.77625 0.30935 0.76568 0.92104 0.84303 -0.05580 -0.02351 0.13346 1.17439 0.81405 0.75053 0.55382 0.92180 0.89039 0.79916 0.13648 0.16351 0.23050 1.17438 0.81396 0.74854 0.57735 0.91430 0.89601 0.80076 0.03542 0.20138 0.22870 1.17428 0.81428 0.72881 0.67854 0.90852 0.90227 0.88893 0.20400 0.20876 0.18727 1.17434 0.81410 0.74758 0.55049 0.91668 0.89244 0.81966 0.05645 0.17886 0.23095 1.17431 0.81411 0.74463 0.53740 0.92835 0.88360 0.82649 0.04392 0.14931 0.24775 1.17426 0.81437 0.72515 0.68515 0.87172 0.91241 0.91621 0.14654 0.21653 0.22461 0.51719 0.28670 0.51145 0.27898 0.51148 0.27890 0.51435 0.28524 0.51437 0.28596 0.51372 0.29313 0.51373 0.29300 0.51620 0.25296 0.51124 0.21431 0.51018 0.26633 0.51149 0.28640 0.50858 0.25565 0.51257 0.24148 0.51716 0.23959 0.51064 0.27702 0.51063 0.27716 0.51121 0.27184 0.50334 0.22833 0.50202 0.22784 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 O N 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 H H -0.267715 -0.619288 -0.213002 0.474497 -0.382181 -0.289989 -0.342511 0.341994 -0.434627 -0.390795 -0.695670 -0.381547 -0.349879 -0.686936 0.196117 0.209569 0.209623 0.200415 0.199663 0.193154 0.193267 0.230838 0.274455 0.223488 0.202109 0.235769 0.245955 0.243254 0.212346 0.212210 0.216953 0.268325 0.270137 0.00000 -5.59488635e-02 1.90274133e-01 -3.44349532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1422 0.4836 -0.8752 1.0100 -68.1936 -86.0699 -85.7718 5.6505 0.4015 -0.9613 11.8181 -6.0581 -5.7600 5.6505 0.4015 -0.9613 -71.2875 -28.0808 -39.8407 -1.5810 -6.5441 -27.5736 -11.1199 -10.9598 -5.9040 1.7767 -6256.8841 -448.1578 -340.4132 0.2693 101.2994 9.5344 51.5294 47.3240 63.0696 -1222.7448 -1145.7694 -134.9191 24.6535 -10.7496 8.1623 0 -597.8344436 3.751E-9 4.39E-5 8.7865052,-4.5040646,-4.2824406,4.2009719,0.2985308,-0.714673 C01 [X(C12H19N1O1)] -0.0559489 0.1902741 -0.3443495 @ -0.000013941 -0.000233834 0.000041100 -0.000008876 0.000019542 -0.000015782 -0.000040636 -0.000038397 0.000081110 0.000046430 0.000022716 -0.000021324 -0.000029416 -0.000000375 0.000006822 0.000173550 0.000208138 -0.000060240 0.000017407 -0.000002685 0.000000655 -0.000105138 0.000114689 0.000008545 0.000017752 -0.000014182 0.000020810 0.000041715 -0.000005787 -0.000023062 0.000021792 -0.000010602 -0.000005008 -0.000053449 -0.000024607 0.000026140 -0.000024804 -0.000005606 -0.000024882 -0.000012546 0.000003777 -0.000009065 0.000013145 0.000003881 -0.000044028 0.000003721 0.000008023 -0.000003461 -0.000006706 0.000007799 -0.000001035 -0.000009718 -0.000015890 -0.000011423 -0.000012079 -0.000033505 0.000014402 0.000001205 -0.000004618 -0.000003748 -0.000005538 0.000010960 0.000001907 -0.000001369 0.000010422 0.000000535 -0.000039684 -0.000010599 0.000009723 -0.000007610 0.000004871 -0.000010557 0.000006528 -0.000003773 0.000003812 0.000001086 0.000001288 -0.000000804 0.000028987 0.000012941 -0.000002028 -0.000003366 -0.000018150 0.000011638 -0.000002025 0.000003195 -0.000005038 -0.000000739 0.000003328 0.000002156 -0.000011062 -0.000001504 -0.000000081 0.000006445 -0.000006276 0.000006579 0.000008933 -0.000005180 0.000005632 174.13449999999995 AuxInfo=1/0/N:14,11,7,5,9,10,12,13,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s5;s1;s4;s4;s3;s8s9;s8s10;s7;s3;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000056263 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,11,7,5,9,10,12,13,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s5;s1;s4;s4;s3;s8s9;s8s10;s7;s3;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21260.inp" -scrdir="/scratch/" chk=000056263-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 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 1 1 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 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 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 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| 0.000296 0.000062 0.090635 0.026734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106687e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.7329638307 178 412 178 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,11,7,5,9,10,12,13,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s5;s1;s4;s4;s3;s8s9;s8s10;s7;s3;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.490705 0.000000 5.780368 1.479843 0.000000 4.250858 2.472352 1.530929 0.000000 2.417652 8.636355 8.078239 6.555456 0.000000 1.473180 7.157610 6.665184 5.162844 1.530230 0.000000 3.815463 9.598197 9.193804 7.704664 1.546535 2.552336 0.000000 1.405971 5.107251 4.378047 2.847913 3.738973 2.464697 5.003801 0.000000 3.689877 3.721786 2.563552 1.418998 6.105459 4.907470 7.436307 2.443981 0.000000 3.765991 2.904776 2.564778 1.414352 5.809422 4.313013 6.766822 2.445786 2.431968 0.000000 6.464557 2.457591 1.550094 2.539286 8.697629 7.295051 9.772808 5.110012 3.433834 3.322600 0.000000 2.387815 4.877739 3.864413 2.463368 4.795679 3.737843 6.197224 1.416991 1.408040 2.819106 4.642428 0.000000 2.500847 4.285808 3.870192 2.465251 4.404321 2.900823 5.363020 1.418060 2.822023 1.413034 4.566180 2.453152 0.000000 4.985221 11.058575 10.590201 9.079010 2.567978 3.929596 1.543781 6.293216 8.673394 8.225124 11.168063 7.357024 6.813068 0.000000 6.193936 2.171785 1.118666 2.147502 8.570415 7.239324 9.788731 4.835863 2.625967 3.431357 2.162063 4.025854 4.600778 11.121160 0.000000 2.629014 8.855867 8.299410 6.773820 1.107001 2.160158 2.187299 3.968721 6.192023 6.156893 9.069057 4.847063 4.796276 2.810543 8.677586 0.000000 2.634249 9.006155 8.290943 6.778393 1.107020 2.160208 2.187520 3.973311 6.200633 6.159372 8.770252 4.855792 4.798692 2.806303 8.744996 1.777991 0.000000 2.122536 7.091514 6.607217 5.171664 2.188681 1.110912 2.822562 2.752920 5.100067 4.194650 7.027696 4.074583 2.845312 4.254282 7.302395 3.093698 2.521115 0.000000 2.122603 6.899586 6.622154 5.170170 2.188793 1.110917 2.817435 2.752215 5.096049 4.193379 7.405922 4.071445 2.843457 4.253853 7.225679 2.525394 3.093969 1.802618 0.000000 4.125905 9.570358 9.178381 7.735673 2.183463 2.781848 1.109317 5.172196 7.593218 6.710918 9.604204 6.432726 5.348577 2.180480 9.864232 3.100927 2.543387 2.594048 3.143330 0.000000 4.125200 9.435859 9.191719 7.737043 2.183376 2.786344 1.109311 5.172817 7.590047 6.715140 9.883307 6.429136 5.352708 2.180248 9.809556 2.539054 3.101059 3.158622 2.593127 1.776385 0.000000 4.554230 4.054899 2.765245 2.180662 6.961945 5.868501 8.357930 3.434700 1.097709 3.429336 3.556083 2.167034 3.919687 9.520744 2.383234 6.965733 6.977927 6.104449 6.097563 8.556523 8.549798 0.000000 4.673950 2.579712 2.745051 2.160171 6.509558 4.981265 7.290712 3.443116 3.418917 1.095501 3.345098 3.914444 2.182525 8.800041 3.770666 6.922752 6.927219 4.735179 4.729078 7.140231 7.143341 4.326638 0.000000 6.275110 3.425073 2.197871 2.776120 8.528418 7.221902 9.685647 5.003066 3.241494 3.694741 1.103835 4.369742 4.724748 11.007369 2.498090 8.904050 8.467481 6.953018 7.490108 9.519456 9.914389 3.207549 3.973370 0.000000 7.551052 2.732135 2.204220 3.506046 9.796455 8.385350 10.863906 6.184905 4.373085 4.313961 1.107677 5.656561 5.616584 12.267885 2.511322 10.150543 9.876319 8.118504 8.458099 10.689122 10.948636 4.322720 4.196678 1.791802 0.000000 6.377257 2.692985 2.186107 2.804867 8.450577 7.011552 9.395396 5.067715 3.887709 3.102093 1.104153 4.896354 4.300158 10.829922 3.085188 8.935032 8.546045 6.602387 7.107750 9.120826 9.492285 4.264858 2.884309 1.792879 1.795456 0.000000 2.566386 5.842575 4.751253 3.461901 4.784989 4.036409 6.288584 2.166423 2.189307 3.913415 5.483153 1.094486 3.436103 7.268679 4.728269 4.686666 4.700361 4.510354 4.504274 6.631238 6.623011 2.516476 5.008780 5.064618 6.455181 5.826515 0.000000 2.790572 4.924480 4.734887 3.447867 4.112910 2.594107 4.788635 2.193160 3.916194 2.171009 5.342053 3.452175 1.094316 6.306059 5.557558 4.638836 4.639749 2.351062 2.347487 4.667997 4.674710 5.013866 2.504950 5.578255 6.363965 4.896095 4.347422 0.000000 5.138779 11.392115 10.798270 9.286208 2.833461 4.252435 2.197533 6.480011 8.788556 8.516886 11.268361 7.444502 7.114545 1.106103 11.303401 3.174361 2.619788 4.466996 4.816046 2.544883 3.106671 9.581857 9.151162 11.004967 12.375570 10.945266 7.262953 6.696516 0.000000 5.135428 11.277020 10.807492 9.285102 2.830926 4.253561 2.197393 6.478015 8.782982 8.518509 11.506331 7.438367 7.115947 1.106140 11.252962 2.621578 3.163672 4.817386 4.473292 3.106805 2.546254 9.572724 9.152324 11.347743 12.599502 11.256568 7.251903 6.700121 1.785599 0.000000 5.933374 11.778203 11.396015 9.906221 3.532670 4.748201 2.202355 7.182458 9.599510 8.957959 11.952161 8.320045 7.559130 1.105265 11.984248 3.825458 3.823712 4.947150 4.943637 2.527234 2.525217 10.486987 9.438937 11.840448 13.044756 11.543971 8.298085 6.934683 1.787303 1.787430 0.000000 7.489802 1.024641 2.115701 3.389980 9.636965 8.150202 10.580179 6.098976 4.588297 3.863360 2.629573 5.816332 5.262841 12.050914 2.587180 9.875094 9.988250 8.036574 7.895973 10.515047 10.414520 4.778315 3.426436 3.675132 2.473126 2.897932 6.751888 5.862413 12.375858 12.288420 12.756125 0.000000 6.412222 1.024839 2.116913 2.728052 8.505708 7.058275 9.454537 5.083958 3.837924 3.066694 3.390022 4.888823 4.307530 10.896463 2.539645 8.620271 8.972258 7.128194 6.675944 9.525458 9.201593 4.191423 2.816780 4.265192 3.690464 3.654857 5.821296 4.916229 11.306753 11.032113 11.610968 1.704206 0.000000 C12H19NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,11,7,5,9,10,12,13,6,3,4,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s5;s1;s4;s4;s3;s8s9;s8s10;s7;s3;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3826220 0.2046107 0.1962518 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6501 LenP2D= 21198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.68D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.526962009771 -597.617384399625 -0.090422389854 -597.813244667913 -0.195860268288 -597.816806251651 -0.003561583738 -597.833371365369 -0.016565113719 -597.834315836582 -0.000944471212 -597.834333414314 -0.000017577732 -597.834341927530 -0.000008513216 -597.834412673312 -0.000070745782 -597.834412804515 -0.000000131203 -597.834412865499 -0.000000060983 -597.834412954131 -0.000000088632 -597.834412960840 -0.000000006709 -597.834412961042 -0.000000000202 -597.834412961084 -0.000000000042 -597.834412961081 0.000000000003 -597.834412961 16 5.946823662724e+02 -3.072166209621e+03 1.038916466557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783600. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.83D+02 9.31D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 1.01D+02 2.24D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 2.94D-01 6.32D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 7.08D-05 7.24D-04. 47 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 4.89D-09 6.88D-06. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 4.17D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 2.79D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 448 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.378 -1.426 130.507 1.224 -1.419 93.026 304.152 -5.673 257.332 -0.635 -7.033 146.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1341.500S 2017-05-24T15:39:58.000+02:00 -18.77970 -13.96755 -9.95275 -9.94670 -9.92869 -9.89703 -9.89650 -9.89592 -9.89538 -9.89305 -9.89305 -9.89178 -9.88375 -9.87855 -0.95549 -0.80191 -0.76190 -0.72331 -0.68287 -0.66869 -0.65577 -0.63115 -0.57782 -0.55179 -0.53676 -0.52000 -0.50252 -0.46822 -0.43954 -0.43373 -0.42819 -0.40464 -0.39059 -0.38896 -0.38672 -0.37072 -0.36264 -0.35947 -0.34574 -0.33577 -0.32114 -0.31732 -0.31005 -0.30551 -0.29620 -0.29469 -0.28792 -0.28351 -0.26780 -0.25972 -0.21706 -0.18330 -0.17045 -0.02862 -0.01616 0.05778 0.07564 0.08531 0.08817 0.10592 0.10734 0.11965 0.12160 0.13022 0.13588 0.13668 0.14772 0.15102 0.15837 0.16300 0.16919 0.17658 0.17845 0.17984 0.18428 0.18556 0.19093 0.19141 0.20047 0.20896 0.22943 0.23121 0.23821 0.24585 0.25563 0.26276 0.26632 0.27847 0.28456 0.28987 0.30040 0.30500 0.31672 0.32195 0.33227 0.33823 0.34539 0.35222 0.35882 0.36256 0.38171 0.38442 0.39665 0.40021 0.40931 0.41416 0.42224 0.42693 0.44158 0.45154 0.46047 0.46878 0.47317 0.48039 0.48554 0.50663 0.53166 0.55181 0.55340 0.59034 0.60610 0.61708 0.64078 0.65926 0.66935 0.70732 0.75961 0.77204 0.80937 0.84051 0.84601 0.86821 0.90826 0.91652 0.92619 0.95236 0.95321 0.96841 0.98048 0.99656 1.01986 1.02547 1.03651 1.05766 1.06511 1.07985 1.08799 1.09491 1.11457 1.11978 1.12371 1.13526 1.14343 1.17490 1.21065 1.21614 1.24886 1.25956 1.32029 1.38542 1.42120 1.43415 1.49721 1.81463 22.31437 22.49189 22.53612 22.57531 22.58934 22.60098 22.63990 22.65255 22.66776 22.67551 22.73777 22.79900 31.47940 41.57780 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 O N 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 H H -0.267754 -0.619341 -0.212842 0.474431 -0.382173 -0.289962 -0.342482 0.342076 -0.434654 -0.390750 -0.695749 -0.381583 -0.349881 -0.686931 0.196100 0.209558 0.209622 0.200388 0.199667 0.193143 0.193266 0.230838 0.274444 0.223501 0.202127 0.235784 0.245969 0.243233 0.212342 0.212207 0.216945 0.268324 0.270137 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 O N C C C C C C C C C C C C -0.267754 -0.080880 -0.016742 0.474431 0.037007 0.110093 0.043926 0.342076 -0.203816 -0.116306 -0.034338 -0.135614 -0.106647 -0.045436 0.00000 5.62534196e-02 -3.52219750e-01 -1.75032281e-01 2.08378298e+02 -1.42623374e+00 1.30507492e+02 1.22395096e+00 -1.41874952e+00 9.30256091e+01 -8.5257 -4.2315 -0.0009 -0.0005 -0.0004 7.5940 27.0624 45.0045 62.1512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9845 44.9689 62.1256 64.9230 84.6384 124.7192 143.2868 160.6555 214.9134 230.6093 232.3034 237.6193 257.9144 295.8200 361.6287 388.7570 415.8788 416.6735 452.6836 513.0779 543.7896 557.7900 624.8802 637.9645 726.1928 736.2385 743.7856 802.6389 810.3208 829.6314 837.5243 903.5491 906.7521 940.6193 953.5368 971.4568 972.8101 980.5309 1002.3605 1041.5204 1042.0077 1084.4542 1103.5925 1124.2756 1130.6368 1146.2414 1166.0656 1178.4447 1213.5313 1216.1560 1235.5409 1274.7335 1279.9265 1286.8599 1297.5942 1320.5695 1343.0693 1348.1275 1376.4404 1379.3604 1390.9051 1396.3307 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