Gaussian 09 GINC-KIMIK2064 CBGUSER 000233210 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:15,17,10,13,16,8,9,7,11,12,14,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.2,5.2,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCCCC3C3CC3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s3s4s5;s13;s9;s16;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24231.inp" -scrdir="/scratch/" chk=000233210.chk nprocshared=4 mem=3GB #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 000233210 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 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 17 11 12 14 11 14 28 12 14 29 7 9 11 12 8 10 18 13 19 20 16 21 22 23 24 25 15 26 27 30 31 32 17 33 1.2085 1.2097 1.2103 1.4258 1.4191 1.0341 1.4234 1.4203 1.0342 1.5768 1.5492 1.5343 1.5342 1.5412 1.5292 1.1213 1.536 1.1071 1.1114 1.4414 1.1191 1.1198 1.0982 1.0976 1.0976 1.5264 1.1081 1.1084 1.0969 1.096 1.0962 1.2048 1.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 12 12 14 7 7 7 9 9 11 6 6 6 8 8 10 7 7 7 13 13 19 6 6 6 16 16 21 7 7 7 23 23 24 1 1 4 2 2 5 8 8 8 15 15 26 3 3 4 13 13 13 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 28 28 14 29 29 9 11 12 11 12 12 8 10 18 10 18 18 13 19 20 19 20 20 16 21 22 21 22 22 23 24 25 24 25 25 4 6 6 5 6 6 15 26 27 26 27 27 4 5 5 30 31 32 31 32 32 126.1483 117.3182 116.3913 126.0609 117.3826 116.446 112.3288 107.5578 107.3156 107.3727 107.6965 114.6845 112.0496 111.4762 106.1035 110.1307 108.5649 108.3295 111.5247 110.2309 111.2903 109.6567 108.7987 105.1325 112.7372 109.3551 108.8544 109.5867 109.9368 106.1537 110.9203 112.7867 112.3716 106.835 107.0154 106.5474 117.2532 125.2134 117.4937 117.4415 124.8181 117.6937 111.4043 109.9695 110.1034 109.5856 109.6782 105.9528 122.4574 122.2953 115.245 111.674 111.8127 111.1671 107.3064 107.2746 107.3585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 9 16 9 16 16 17 16 17 17 33 17 33 3 3 3 3 -1 -1 -2 -2 180.9094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0668 180.0742 179.9662 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 14 14 28 28 11 11 28 28 14 14 29 29 12 12 29 29 9 9 9 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 6 6 6 10 10 10 18 18 18 6 6 6 8 8 8 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 26 26 26 27 27 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 10 18 8 10 18 8 10 18 16 21 22 16 21 22 16 21 22 1 4 1 4 1 4 2 5 2 5 2 5 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 15 26 27 15 26 27 15 26 27 30 31 32 30 31 32 30 31 32 172.8661 -9.3054 -2.625 175.2035 179.6352 -0.9008 -4.8369 174.6271 -173.6675 8.6955 2.3596 -175.2774 -179.2996 1.2355 4.6404 -174.8245 -55.2704 68.6733 -173.595 -173.2084 -49.2647 68.467 62.9108 -173.1455 -55.4138 -178.0033 59.8247 -55.7418 -59.9557 177.8723 62.3058 64.0409 -58.1312 -173.6976 76.3992 -101.2379 -44.7001 137.6629 -164.3258 18.0371 -75.822 101.6233 45.3225 -137.2322 164.7676 -17.787 -158.0521 79.8929 -36.3521 77.2553 -44.7997 -161.0447 -41.1978 -163.2528 80.5022 -172.0217 68.1839 -52.2782 -47.0003 -166.7948 72.7432 71.5973 -48.1972 -168.6593 -179.1088 59.1883 -57.1965 -56.7232 -178.4261 65.189 57.7595 -63.9434 179.6717 -59.5933 60.6624 -179.3653 62.3321 -177.4122 -57.4399 178.2486 -61.4957 58.4766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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= 9045 NPrTT= 46158 LenC2= 8371 LenP2D= 27854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.74D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00265 0.00293 0.00312 0.00415 0.00478 0.00517 0.00977 0.01132 0.01332 0.01415 0.01418 0.01733 0.02955 0.03242 0.03330 0.03559 0.03622 0.03666 0.04629 0.04701 0.04747 0.04831 0.04917 0.04960 0.05351 0.05427 0.05516 0.05553 0.05714 0.06037 0.06087 0.08156 0.08274 0.08417 0.08436 0.12116 0.12187 0.14019 0.15266 0.15556 0.15802 0.15908 0.15995 0.16001 0.16004 0.16018 0.16022 0.16052 0.16985 0.18935 0.21049 0.21798 0.22075 0.22535 0.22845 0.23338 0.24762 0.25001 0.25226 0.25928 0.28113 0.28442 0.28614 0.29263 0.29410 0.29618 0.29691 0.31434 0.31484 0.31753 0.32666 0.32796 0.32872 0.32938 0.33871 0.33957 0.34040 0.34081 0.34122 0.34201 0.37228 0.38947 0.39900 0.40889 0.41952 0.42156 0.42363 0.42873 0.77709 0.98277 1.00413 1.02295 RFO step: Lambda=-4.24223319D-08. 1 2 0.00057351 0.00000014 0.00000021 0.00000020 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 A59 A60 A61 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 2.37255 2.37539 2.37229 2.66495 2.65738 1.93767 2.66381 2.65856 1.93758 3.05459 2.94526 2.90776 2.90843 2.94164 2.92516 2.10018 2.92629 2.09551 2.09004 2.78372 2.08494 2.08689 2.08669 2.08336 2.08686 2.91754 2.09617 2.09402 2.08997 2.09044 2.08838 2.32835 2.03072 2.21577 2.04136 2.01771 2.21983 2.04079 2.01772 1.94710 1.87136 1.85154 1.90790 1.91570 1.96993 1.95442 1.96385 1.84405 1.93531 1.87825 1.88213 1.96726 1.90624 1.93394 1.90225 1.88638 1.86471 1.97464 1.89134 1.89310 1.90320 1.90544 1.89462 1.90277 1.97077 1.95121 1.87932 1.87893 1.87737 2.09677 2.15776 2.02622 2.09393 2.15989 2.02667 1.95693 1.90253 1.92647 1.91022 1.90755 1.85743 2.14638 2.14447 1.99198 1.93723 1.93863 1.94252 1.87909 1.88244 1.88129 3.14788 3.14613 3.14591 3.13838 2.93091 -0.28298 -0.06534 3.00395 -3.10020 0.01336 -0.10225 3.01131 -2.97306 0.24436 0.05754 -3.00822 3.12110 0.00750 0.08923 -3.02436 -0.92128 1.27258 -2.96114 -3.00969 -0.81583 1.23364 1.16424 -2.92509 -0.87562 -3.12860 1.04186 -1.01182 -1.06192 3.10854 1.05486 1.10747 -1.00525 -3.05894 1.52902 -1.53747 -0.58432 2.63238 -2.72158 0.49511 -1.49583 1.56675 0.61014 -2.61047 2.74303 -0.47758 -2.71154 1.45453 -0.59503 1.36224 -0.75488 -2.80444 -0.69237 -2.80949 1.42414 -3.05878 1.13641 -0.98351 -0.85460 -2.94259 1.22067 1.19765 -0.89035 -3.01027 -3.10768 1.05765 -0.97650 -0.98830 -3.10614 1.14289 1.03216 -1.08569 -3.11984 -1.02284 1.06718 -3.11968 1.09058 -3.10259 -1.00626 3.11841 -1.07476 1.02157 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 -0.00005 0.00003 0.00004 -0.00002 0.00003 0.00005 -0.00003 -0.00030 0.00004 0.00006 0.00000 0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00002 -0.00005 0.00002 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 0.00007 -0.00005 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0.00005 0.00009 0.00005 0.00009 0.00013 0.00036 0.00035 0.00036 0.00028 0.00027 0.00029 0.00027 0.00026 0.00027 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00004 0.00036 -0.00007 -0.00013 -0.00008 -0.00007 -0.00013 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00006 0.00001 -0.00007 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00007 0.00009 -0.00003 -0.00009 0.00011 0.00003 -0.00012 0.00003 0.00006 0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00009 0.00005 -0.00002 -0.00001 0.00012 -0.00008 -0.00001 0.00000 -0.00007 0.00006 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00014 -0.00012 0.00000 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0.00004 -0.00005 -0.00001 0.00005 0.00001 -0.00006 0.00000 0.00005 0.00001 -0.00001 -0.00002 -0.00006 0.00007 -0.00004 0.00006 0.00001 -0.00004 0.00001 0.00007 -0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00008 0.00006 -0.00005 -0.00003 0.00035 0.00001 0.00038 0.00071 -0.00063 0.00067 -0.00066 -0.00028 -0.00014 -0.00034 -0.00019 -0.00082 0.00052 -0.00076 0.00057 0.00038 0.00027 0.00029 0.00035 0.00024 0.00026 0.00040 0.00029 0.00030 -0.00051 -0.00045 -0.00048 -0.00055 -0.00049 -0.00052 -0.00053 -0.00046 -0.00049 0.00052 0.00013 0.00051 0.00012 0.00048 0.00009 -0.00011 -0.00026 -0.00009 -0.00024 -0.00002 -0.00018 -0.00073 -0.00066 -0.00069 -0.00061 -0.00053 -0.00057 -0.00063 -0.00055 -0.00059 0.00000 -0.00001 0.00000 -0.00010 -0.00012 -0.00011 -0.00005 -0.00007 -0.00005 0.00022 0.00018 0.00019 0.00017 0.00013 0.00014 0.00014 0.00010 0.00011 -0.00004 -0.00006 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 2.37250 2.37535 2.37226 2.66499 2.65739 1.93768 2.66384 2.65858 1.93759 3.05465 2.94522 2.90769 2.90835 2.94161 2.92508 2.10024 2.92628 2.09548 2.09005 2.78368 2.08497 2.08692 2.08668 2.08332 2.08684 2.91753 2.09617 2.09402 2.08993 2.09040 2.08835 2.32829 2.03062 2.21573 2.04137 2.01774 2.21978 2.04078 2.01777 1.94712 1.87130 1.85154 1.90795 1.91571 1.96992 1.95439 1.96379 1.84412 1.93527 1.87831 1.88213 1.96722 1.90625 1.93401 1.90221 1.88640 1.86470 1.97461 1.89135 1.89313 1.90316 1.90547 1.89463 1.90278 1.97075 1.95123 1.87933 1.87891 1.87736 2.09676 2.15777 2.02624 2.09392 2.15989 2.02668 1.95692 1.90255 1.92644 1.91025 1.90754 1.85742 2.14636 2.14444 1.99199 1.93723 1.93864 1.94255 1.87907 1.88244 1.88128 3.14791 3.14604 3.14597 3.13833 2.93088 -0.28264 -0.06534 3.00433 -3.09950 0.01273 -0.10158 3.01065 -2.97334 0.24422 0.05721 -3.00841 3.12028 0.00802 0.08847 -3.02379 -0.92090 1.27285 -2.96085 -3.00933 -0.81559 1.23390 1.16464 -2.92480 -0.87532 -3.12911 1.04142 -1.01230 -1.06247 3.10806 1.05434 1.10694 -1.00572 -3.05943 1.52954 -1.53734 -0.58380 2.63250 -2.72111 0.49520 -1.49594 1.56649 0.61005 -2.61071 2.74300 -0.47775 -2.71227 1.45387 -0.59572 1.36163 -0.75542 -2.80501 -0.69300 -2.81005 1.42355 -3.05878 1.13640 -0.98351 -0.85470 -2.94271 1.22057 1.19760 -0.89041 -3.01032 -3.10747 1.05783 -0.97631 -0.98812 -3.10601 1.14304 1.03230 -1.08558 -3.11972 -1.02288 1.06712 -3.11973 1.09058 -3.10261 -1.00627 3.11841 -1.07478 1.02156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.002020 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.040191e-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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 17 11 12 14 11 14 28 12 14 29 7 9 11 12 8 10 18 13 19 20 16 21 22 23 24 25 15 26 27 30 31 32 17 33 1.2555 1.257 1.2554 1.4102 1.4062 1.0254 1.4096 1.4069 1.0253 1.6164 1.5586 1.5387 1.5391 1.5566 1.5479 1.1114 1.5485 1.1089 1.106 1.4731 1.1033 1.1043 1.1042 1.1025 1.1043 1.5439 1.1092 1.1081 1.106 1.1062 1.1051 1.2321 1.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 14 12 12 14 7 7 7 9 9 11 6 6 6 8 8 10 7 7 7 13 13 19 6 6 6 16 16 21 7 7 7 23 23 24 1 1 4 2 2 5 8 8 8 15 15 26 3 3 4 13 13 13 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 28 28 14 29 29 9 11 12 11 12 12 8 10 18 10 18 18 13 19 20 19 20 20 16 21 22 21 22 22 23 24 25 24 25 25 4 6 6 5 6 6 15 26 27 26 27 27 4 5 5 30 31 32 31 32 32 126.9545 116.9614 115.606 127.1867 116.9286 115.6067 111.5609 107.2211 106.0852 109.3145 109.7614 112.8688 111.9798 112.5203 105.6564 110.8851 107.6161 107.838 112.7158 109.2196 110.8065 108.9909 108.0818 106.8401 113.1387 108.366 108.4666 109.0455 109.1737 108.5536 109.0206 112.9166 111.7961 107.6769 107.6546 107.5655 120.1362 123.6305 116.0936 119.9735 123.7527 116.1196 112.1238 109.0068 110.3787 109.4477 109.2944 106.4229 122.9787 122.869 114.1318 110.9952 111.0754 111.2983 107.6637 107.856 107.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 9 16 9 16 17 16 17 33 17 3 3 3 -1 -1 -2 180.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2597 180.2474 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 14 14 28 28 11 11 28 28 14 14 29 29 12 12 29 29 9 9 9 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 6 6 6 10 10 10 18 18 18 6 6 6 8 8 8 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 26 26 26 27 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 10 18 8 10 18 8 10 18 16 21 22 16 21 22 16 21 22 1 4 1 4 1 4 2 5 2 5 2 5 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 15 26 27 15 26 27 15 26 27 30 31 32 30 31 32 30 31 167.9286 -16.2138 -3.7438 172.1138 -177.6285 0.7656 -5.8587 172.5354 -170.3439 14.0008 3.2971 -172.3583 178.826 0.4299 5.1128 -173.2833 -52.7854 72.9134 -169.6609 -172.4423 -46.7435 70.6822 66.7061 -167.5951 -50.1694 -179.2557 59.6944 -57.973 -60.8437 178.1064 60.439 63.4532 -57.5967 -175.2641 87.6066 -88.0904 -33.4789 150.8241 -155.9351 28.3679 -85.705 89.7681 34.9582 -149.5687 157.1639 -27.3631 -155.3598 83.3382 -34.0928 78.0504 -43.2517 -160.6827 -39.67 -160.972 81.597 -175.2552 65.1116 -56.351 -48.9649 -168.598 69.9393 68.6201 -51.013 -172.4757 -178.0572 60.5991 -55.9491 -56.6252 -177.9689 65.4829 59.1385 -62.2053 -178.7535 -58.6042 61.1447 -178.7444 62.4858 -177.7653 -57.6544 178.6717 -61.5794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:15,17,10,13,16,8,9,7,11,12,14,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.2,5.2,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCCCC3C3CC3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s3s4s5;s13;s9;s16;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781708 0.000000 4.557078 4.558033 0.000000 2.251990 4.066976 2.306997 0.000000 4.066950 2.253058 2.306328 2.397978 0.000000 2.439926 2.436460 4.193492 2.531188 2.531664 0.000000 3.140740 3.127104 4.974464 3.423505 3.423626 1.576844 0.000000 4.527261 3.028140 6.086766 4.805826 4.179586 2.585792 1.541182 0.000000 2.888291 2.893233 5.429987 3.687839 3.688978 1.549241 2.596692 3.048165 0.000000 2.885060 4.571402 5.879178 3.969765 4.703042 2.567186 1.529181 2.517110 3.165841 0.000000 1.208528 3.716675 3.631278 1.425775 2.869026 1.534350 2.510060 3.896903 2.484734 2.864580 0.000000 3.717044 1.209691 3.628083 2.866594 1.423356 1.534170 2.506025 3.017111 2.489740 3.877377 2.583415 0.000000 5.642070 4.163321 6.828073 5.775898 5.116044 3.914610 2.543976 1.536042 4.565285 3.181262 5.041190 4.198803 0.000000 3.583560 3.585531 1.210337 1.419078 1.420317 2.985853 3.863878 4.993474 4.234771 4.811005 2.536454 2.534417 5.868870 0.000000 6.979582 4.818364 8.084643 7.146949 6.195615 5.088471 3.900971 2.529963 5.452783 4.518049 6.372864 5.186357 1.526418 7.131932 0.000000 3.259883 3.340831 5.394599 3.840984 3.871069 2.490759 3.884550 4.404173 1.441378 4.455196 2.922125 2.970043 5.927495 4.309574 6.766116 0.000000 3.974054 4.091021 5.672276 4.363641 4.410598 3.553283 5.030759 5.572310 2.646143 5.593562 3.713256 3.778689 7.092560 4.738729 7.898144 1.204848 0.000000 3.545307 3.362446 4.416563 3.230414 3.139375 2.173625 1.121311 2.175544 3.523581 2.161992 2.769413 2.647840 2.635568 3.454924 4.100941 4.657514 5.720928 0.000000 4.697849 3.606170 6.912708 5.406250 4.972976 3.002071 2.186540 1.107098 2.913347 2.651021 4.285377 3.675388 2.174664 5.761262 2.749445 4.298332 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13244 0.85919 0.97205 0.84627 1.18639 1.15008 1.07650 0.37973 0.33380 0.23772 1.13244 0.85919 0.97183 0.84410 1.09835 1.19822 1.11689 0.33361 0.39604 0.23414 1.13245 0.85923 0.97456 0.82720 1.08467 1.06129 1.26627 0.30944 0.26021 0.41406 1.15922 0.83102 0.83096 0.74071 1.06480 1.03439 1.00872 0.31514 0.19575 0.22670 1.15922 0.83102 0.83104 0.73914 1.05991 1.04730 1.00150 0.26226 0.25089 0.22610 1.17431 0.81380 0.72415 0.58709 0.88373 0.87305 0.85414 0.05135 0.01894 -0.03703 1.17436 0.81397 0.72229 0.60623 0.82531 0.90497 0.87332 -0.00741 0.14119 0.00343 1.17426 0.81415 0.72012 0.65267 0.85786 0.89697 0.91904 0.04722 0.14619 0.18776 1.17417 0.81416 0.72152 0.69951 0.90147 0.85919 0.95205 0.13898 0.10521 0.23509 1.17419 0.81424 0.72254 0.71588 0.93596 0.92018 0.87475 0.22424 0.22175 0.15095 1.17451 0.81383 0.79108 0.26767 0.82885 0.80084 0.86508 0.11865 0.05188 0.10731 1.17452 0.81386 0.79199 0.25660 0.78029 0.80804 0.90568 0.08719 0.09713 0.09925 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24.8375 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,10,13,16,8,9,7,11,12,14,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.2,5.2,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCCCC3C3CC3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s3s4s5;s13;s9;s16;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786259 0.000000 4.643177 4.644506 0.000000 2.311460 4.083899 2.339919 0.000000 4.074417 2.310322 2.339265 2.361005 0.000000 2.466537 2.469537 4.215977 2.503052 2.503209 0.000000 3.271097 3.236113 4.810942 3.288493 3.285938 1.616421 0.000000 4.634258 3.189211 5.969762 4.715610 4.096462 2.630492 1.556647 0.000000 2.872510 2.893629 5.585310 3.764739 3.764662 1.558563 2.625560 3.055600 0.000000 3.060256 4.704950 5.653208 3.795733 4.564652 2.631646 1.547927 2.556800 3.266115 0.000000 1.255497 3.724707 3.657665 1.410231 2.833597 1.538722 2.540319 3.936624 2.526500 2.902737 0.000000 3.719165 1.257003 3.658567 2.838312 1.409626 1.539077 2.521932 3.078211 2.533758 3.912658 2.564586 0.000000 5.827862 4.297460 6.585563 5.653135 4.952784 3.974283 2.585106 1.548527 4.593729 3.255973 5.109146 4.227352 0.000000 3.627231 3.631576 1.255360 1.406225 1.406851 2.964663 3.688893 4.872034 4.335962 4.600697 2.520044 2.522607 5.662116 0.000000 7.149484 4.994810 7.917654 7.069750 6.108558 5.164140 3.958677 2.565601 5.479235 4.600529 6.453798 5.263812 1.543894 6.995483 0.000000 3.213938 3.292575 5.743985 4.063898 4.075976 2.530507 3.953227 4.444820 1.473082 4.589733 3.005016 3.040221 5.981339 4.582573 6.810194 0.000000 3.930645 4.029703 6.157635 4.677042 4.693761 3.617033 5.127211 5.639212 2.705175 5.755417 3.824121 3.867505 7.168055 5.122479 7.960221 1.232112 0.000000 3.723721 3.426352 4.143144 3.058209 2.903651 2.194894 1.111367 2.169196 3.534660 2.164525 2.809025 2.606411 2.652924 3.185227 4.141909 4.712084 5.804666 0.000000 4.768396 3.812848 6.847208 5.334701 4.952122 3.059925 2.188439 1.108896 2.955249 2.664638 4.321954 3.783608 2.178341 5.686398 2.774748 4.373370 5.579881 3.068247 0.000000 5.028250 2.345237 5.872389 4.870697 3.747656 2.697122 2.206693 1.106001 3.014625 3.498460 4.181147 2.627441 2.164328 4.788252 2.779421 4.199764 5.301909 2.663824 1.778621 0.000000 3.933247 2.625369 6.194907 4.608468 4.118492 2.174860 2.831752 2.656347 1.103303 3.660315 3.475245 2.730775 4.181072 4.957362 4.799919 2.109017 3.235069 3.760752 2.433594 2.388997 0.000000 2.640951 3.942795 6.209093 4.136437 4.614745 2.176933 2.819378 3.325219 1.104333 2.896599 2.747427 3.481081 4.786393 4.970237 5.690817 2.111421 3.240473 3.843471 2.956051 3.598843 1.792263 0.000000 4.129678 5.367934 6.343469 4.699624 5.299507 3.579312 2.174748 2.697505 4.198708 1.104230 3.953589 4.689999 2.860771 5.377307 4.141965 5.591176 6.784031 2.541342 2.776722 3.774613 4.397155 3.819601 0.000000 2.610917 5.227659 5.240803 3.315074 4.607722 2.953872 2.222732 3.528957 3.778729 1.102468 2.629699 4.236187 4.150247 4.304474 5.580013 4.901874 5.963603 2.483981 3.744979 4.385663 4.401726 3.392140 1.781592 0.000000 2.999090 4.989119 6.389062 4.327939 5.163904 2.868015 2.210208 2.908299 2.944975 1.104319 3.164925 4.308156 3.833450 5.261775 4.960048 4.230393 5.381529 3.099062 2.594303 3.788175 3.349960 2.250455 1.782832 1.780397 0.000000 6.042786 4.192955 5.987831 5.432138 4.516076 4.123333 2.826267 2.178809 5.031579 3.715251 5.164418 4.074509 1.109247 5.212164 2.180464 6.324504 7.458127 2.452368 3.090815 2.500652 4.707062 5.375394 3.394338 4.414436 4.492618 0.000000 5.833761 5.179867 6.931378 5.844834 5.555957 4.381804 2.810574 2.195655 5.024710 2.933790 5.282302 4.912143 1.108108 6.038822 2.177633 6.471759 7.690111 2.865507 2.557867 3.091267 4.765244 4.995858 2.203529 3.761049 3.551727 1.775771 0.000000 2.512186 5.097868 2.537956 1.025372 3.276595 3.429162 4.110101 5.605396 4.576642 4.330672 2.085990 3.858470 6.475780 2.067652 7.938664 4.771363 5.263643 3.846403 6.178683 5.846568 5.499493 4.798056 5.200942 3.621856 4.837956 6.246766 6.547676 0.000000 5.087853 2.508724 2.536151 3.277028 1.025324 3.429258 4.101839 4.678953 4.578813 5.465777 3.854013 2.085054 5.380102 2.068181 6.396883 4.795043 5.297453 3.625198 5.594248 4.163149 4.778034 5.505393 6.115302 5.555596 6.095699 4.806064 6.086879 4.102574 0.000000 7.428971 4.528518 7.879162 7.202230 5.913023 5.220741 4.282281 2.819212 5.468374 5.202145 6.628468 5.041404 2.197798 6.969870 1.105964 6.663224 7.734289 4.454279 3.114365 2.577952 4.666052 5.862982 4.930388 6.178474 5.533668 2.548720 3.104543 8.138453 6.064426 0.000000 7.264870 5.468427 8.623543 7.523625 6.749396 5.435620 4.276834 2.840613 5.472782 4.676570 6.726726 5.750175 2.199000 7.614196 1.106211 6.815082 7.970808 4.697593 2.595440 3.167017 4.737807 5.525609 4.196991 5.729378 4.802954 3.107717 2.541212 8.375672 7.131769 1.785863 0.000000 8.008012 5.909555 8.489866 7.804366 6.841792 6.090888 4.778956 3.530529 6.525167 5.314058 7.299648 6.143071 2.200993 7.669006 1.105124 7.870504 9.025008 4.785169 3.799560 3.787128 5.887470 6.711666 4.690490 6.219558 5.768336 2.521759 2.524375 8.631075 7.062637 1.787173 1.786624 0.000000 4.732375 4.843078 6.689047 5.390287 5.410870 4.626134 6.170719 6.692963 3.779762 6.791280 4.689823 4.738103 8.215076 5.773275 8.981904 2.306714 1.074611 6.798453 6.639784 6.304006 4.265364 4.270672 7.834308 6.935929 6.409260 8.471112 8.756544 5.875389 5.917500 8.704549 8.995550 10.048009 0.000000 0.5635695 0.3547770 0.3131984 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= 196 196 196 197 197 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8350 LenP2D= 27744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.93D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.497084406981 -800.178667180433 0.318417226547 -800.842538630082 -0.663871449648 -800.983039146171 -0.140500516090 -800.992585500957 -0.009546354786 -800.995455936861 -0.002870435904 -800.995574468607 -0.000118531746 -800.995586960434 -0.000012491827 -800.995591528532 -0.000004568098 -800.995790581461 -0.000199052929 -800.995790873323 -0.000000291862 -800.995790970985 -0.000000097662 -800.995791386810 -0.000000415825 -800.995791403939 -0.000000017129 -800.995791405848 -0.000000001909 -800.995791406109 -0.000000000261 -800.995791406151 -0.000000000041 -800.995791406143 0.000000000008 -800.995791406 18 7.979449506673e+02 -4.393909957735e+03 1.532385588169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.88884041e-01 -9.17961833e-03 2.32738073e-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 8 8 7 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 0.006200744 -0.047558107 0.054799665 -0.038101861 -0.021294462 -0.058555146 0.041631192 0.052817389 -0.004769992 -0.009261385 0.001588437 -0.012630435 0.001482001 -0.004807589 0.014807125 0.006653094 0.000984596 -0.002201865 -0.001960780 0.005660786 0.000586898 -0.000354907 0.001816199 -0.009141310 -0.027217135 -0.009046592 0.007623170 -0.000866980 0.000797500 0.011977850 0.009509066 0.048270415 -0.045915832 0.042752197 0.028163941 0.042825018 -0.000329608 0.000427121 0.003387831 -0.036035564 -0.045737258 0.004127051 -0.005464407 0.002210562 -0.001114313 -0.029890821 0.009065388 0.012686570 0.017969264 -0.006461621 -0.007856530 -0.001876858 -0.005477386 -0.001049031 -0.000805615 -0.000798506 0.003081549 -0.001558164 0.001462126 0.004336527 0.006527564 0.003648013 0.004554370 0.003657603 0.004593654 -0.006676055 -0.003898471 0.001792807 -0.000895543 0.001264244 0.001040983 0.002167654 -0.000080528 -0.003963559 -0.000722282 0.001384876 0.000153430 -0.000791887 -0.000776656 0.000146436 -0.000300436 -0.005447625 -0.001529691 -0.005785906 -0.000471392 -0.004209175 0.006925472 0.002363303 0.000632519 -0.005521825 -0.001187441 -0.006384444 0.001680124 -0.005221905 0.003503926 0.001062656 0.029412955 -0.011507840 -0.012701141 0.058555146 0.018134981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.014015477566 -801.014053370783 -0.000037893218 -801.014053320700 0.000000050083 -801.014053512938 -0.000000192238 -801.014053569341 -0.000000056403 -801.014053581554 -0.000000012213 -801.014053581763 -0.000000000209 -801.014053581844 -0.000000000081 -801.014053581873 -0.000000000029 -801.014053582 9 7.971335686124e+02 -4.369331444761e+03 1.520506073799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780775 -18.780280 -18.778988 -14.077247 -14.076784 -10.076571 -10.046912 -10.045623 -9.971014 -9.944181 -9.939605 -9.917502 -9.904949 -9.904260 -9.904140 -9.900563 -9.889484 -1.018562 -0.992306 -0.989999 -0.904280 -0.866949 -0.789424 -0.734199 -0.701685 -0.678903 -0.649337 -0.629364 -0.626332 -0.615083 -0.571442 -0.539865 -0.529793 -0.523629 -0.483908 -0.471642 -0.460513 -0.443001 -0.428504 -0.412417 -0.411324 -0.403077 -0.401007 -0.393059 -0.389892 -0.378588 -0.370772 -0.364007 -0.356575 -0.350499 -0.338356 -0.323540 -0.317080 -0.300541 -0.297153 -0.293081 -0.275048 -0.270872 -0.268499 -0.253356 -0.242913 -0.238254 -0.230152 -0.103877 -0.066091 -0.015448 0.000017 0.010483 0.038161 0.059703 0.061771 0.076335 0.083613 0.088092 0.096510 0.103579 0.109162 0.116085 0.117288 0.125415 0.131784 0.136013 0.142662 0.150247 0.154849 0.161908 0.172162 0.173355 0.177791 0.185222 0.188086 0.195876 0.203752 0.208207 0.215022 0.221979 0.228462 0.241409 0.253152 0.259546 0.261578 0.266989 0.275672 0.280915 0.282602 0.289070 0.299504 0.308820 0.320069 0.331276 0.338323 0.347273 0.358144 0.359158 0.373226 0.384582 0.394386 0.404813 0.415363 0.425891 0.437488 0.439590 0.450482 0.462250 0.471826 0.485916 0.490273 0.504264 0.505497 0.512410 0.523829 0.533305 0.552072 0.564490 0.581669 0.597956 0.635043 0.647075 0.655029 0.676479 0.695722 0.726041 0.741156 0.761823 0.782502 0.802570 0.809787 0.813158 0.843357 0.851046 0.866243 0.869243 0.881064 0.884313 0.912379 0.924557 0.941625 0.954333 0.962405 0.973004 0.980969 1.012866 1.023320 1.055593 1.066599 1.076997 1.096932 1.115328 1.145733 1.160050 1.168339 1.178648 1.202771 1.222852 1.250665 1.289851 1.307720 1.328137 1.411017 1.430131 1.445562 1.515924 1.613275 1.726528 1.747409 22.304750 22.382061 22.442795 22.472761 22.542917 22.594140 22.631977 22.641721 22.660127 22.674914 22.682254 22.764433 31.433326 31.460534 41.500213 41.541877 41.557501 29.116541 29.117452 29.116412 22.043044 22.043001 15.959053 15.956149 15.955882 15.956439 15.959093 15.956114 15.952130 15.955288 15.957703 15.957856 15.956024 15.957567 2.287320 2.556688 2.594420 2.346092 2.211017 1.465079 1.409494 1.550716 1.578278 1.848319 1.654190 1.468898 1.778385 1.440055 1.434198 1.498758 1.272021 1.287309 1.624929 1.225007 1.192118 1.084037 2.288821 1.486797 1.632648 1.650243 1.948164 1.581631 1.352721 1.173352 1.573551 1.457982 1.293171 1.293915 1.338650 1.199483 1.249539 1.403541 1.138223 2.071507 2.237135 2.349588 2.249163 1.224298 1.203499 2.446088 2.237240 2.257794 2.312473 1.429645 1.313472 1.404122 1.436563 1.451466 1.014821 1.155549 1.293882 1.512677 1.359687 1.305184 1.193813 1.690778 1.432181 1.383432 2.172055 1.548865 1.383449 1.310163 1.414356 1.294250 1.288668 1.300983 1.270104 1.295905 1.444538 1.527962 1.445723 1.800416 1.479748 1.433111 1.568254 1.645371 1.764606 1.069230 1.376293 1.420868 1.570995 2.111644 1.289799 1.623669 1.643895 1.668649 1.621944 1.665754 1.636107 2.203779 2.113276 2.027446 1.958141 1.881472 2.238061 2.097360 2.987357 3.084224 2.404303 2.206694 2.540356 2.214946 2.755391 2.434474 1.950905 1.912355 2.031961 2.155853 1.936596 2.056861 2.064593 2.007317 1.925176 2.313465 2.155897 2.184645 2.440494 2.277003 2.688917 2.309001 2.607607 2.769013 2.595371 2.894868 3.017030 2.848928 2.572377 3.233252 2.714832 2.811202 2.855950 2.777755 2.795741 2.940897 2.998790 3.037170 2.963692 3.019049 2.853889 2.875072 2.610329 2.837504 2.620227 2.736122 2.803410 2.791799 2.743255 2.667035 2.989172 2.767081 2.758541 2.750237 2.836457 3.141738 3.161406 3.591949 3.198676 3.118984 3.566158 5.089693 5.242211 5.289296 57.398234 57.397713 57.378247 57.399268 57.413113 57.404690 57.390719 57.399090 57.381621 57.393648 57.385585 57.437086 80.073660 80.075904 105.846436 105.840852 105.840611 7.971335686124D+02 PT3241.200S 2017-12-14T17:33:52.000+01:00 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 O O N 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 -0.174156 -0.184797 -0.189386 -0.407406 -0.408369 0.056476 -0.057658 -0.416237 -0.601350 -0.754686 0.180307 0.185451 -0.378144 0.144489 -0.709945 0.261391 -0.529166 0.219660 0.201864 0.263049 0.278353 0.253642 0.225367 0.247670 0.223989 0.200616 0.197411 0.359768 0.360809 0.220749 0.215160 0.221896 0.293183 0.00000 -10.07657 -10.04691 -10.04562 -9.97101 -9.94418 -9.93961 -9.91750 -9.90495 -9.90426 -9.90414 -9.90056 -9.88948 -1.01856 -0.99231 -0.99000 -0.90428 -0.86695 -0.78942 -0.73420 -0.70169 -0.67890 -0.64934 -0.62936 -0.62633 -0.61508 -0.57144 -0.53987 -0.52979 -0.52363 -0.48391 -0.47164 -0.46051 -0.44300 -0.42850 -0.41242 -0.41132 -0.40308 -0.40101 -0.39306 -0.38989 -0.37859 -0.37077 -0.36401 -0.35658 -0.35050 -0.33836 -0.32354 -0.31708 -0.30054 -0.29715 -0.29308 -0.27505 -0.27087 -0.26850 -0.25336 -0.24291 -0.23825 -0.23015 -0.10388 -0.06609 -0.01545 0.00002 0.01048 0.03816 0.05970 0.06177 0.07634 0.08361 0.08809 0.09651 0.10358 0.10916 0.11609 0.11729 0.12541 0.13178 0.13601 0.14266 0.15025 0.15485 0.16191 0.17216 0.17336 0.17779 0.18522 0.18809 0.19588 0.20375 0.20821 0.21502 0.22198 0.22846 0.24141 0.25315 0.25955 0.26158 0.26699 0.27567 0.28092 0.28260 0.28907 0.29950 0.30882 0.32007 0.33128 0.33832 0.34727 0.35814 0.35916 0.37323 0.38458 0.39439 0.40481 0.41536 0.42589 0.43749 0.43959 0.45048 0.46225 0.47183 0.48592 0.49027 0.50426 0.50550 0.51241 0.52383 0.53331 0.55207 0.56449 0.58167 0.59796 0.63504 0.64707 0.65503 0.67648 0.69572 0.72604 0.74116 0.76182 0.78250 0.80257 0.80979 0.81316 0.84336 0.85105 0.86624 0.86924 0.88106 0.88431 0.91238 0.92456 0.94162 0.95433 0.96241 0.97300 0.98097 1.01287 1.02332 1.05559 1.06660 1.07700 1.09693 1.11533 1.14573 1.16005 1.16834 1.17865 1.20277 1.22285 1.25067 1.28985 1.30772 1.32814 1.41102 1.43013 1.44556 1.51592 1.61328 1.72653 1.74741 22.30475 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85911 0.97621 0.86893 1.15267 1.15111 1.06771 0.37893 0.33149 0.28190 1.13254 0.85911 0.97621 0.86635 1.05745 1.22524 1.08877 0.35256 0.40974 0.24243 1.13254 0.85915 0.97837 0.85036 1.07113 1.03847 1.26408 0.34183 0.25491 0.42883 1.15918 0.83104 0.83138 0.72532 1.09169 1.00896 1.02415 0.35128 0.11159 0.23744 1.15918 0.83104 0.83114 0.72536 1.08801 1.02707 1.01018 0.31257 0.18704 0.20639 1.17436 0.81380 0.72309 0.60088 0.86534 0.87472 0.84975 0.05451 0.02275 -0.03459 1.17441 0.81396 0.72296 0.61396 0.81100 0.90476 0.86263 0.00994 0.13680 0.00420 1.17428 0.81417 0.72107 0.65382 0.85188 0.89419 0.91704 0.04885 0.14397 0.17919 1.17419 0.81416 0.72395 0.69681 0.89752 0.85360 0.95420 0.13710 0.10312 0.21263 1.17422 0.81427 0.72235 0.72145 0.93036 0.92169 0.86253 0.22247 0.22754 0.14277 1.17455 0.81390 0.78901 0.28604 0.81629 0.81031 0.84514 0.13680 0.03763 0.12498 1.17456 0.81392 0.79026 0.27337 0.75615 0.81681 0.89662 0.11838 0.09651 0.08441 1.17430 0.81424 0.72303 0.62133 0.85900 0.88752 0.90390 0.07129 0.16127 0.16515 1.17446 0.81444 0.79588 0.13262 0.81104 0.85443 0.83777 0.13767 0.08691 0.20613 1.17425 0.81436 0.72455 0.68783 0.88345 0.91465 0.90373 0.16865 0.22086 0.20144 1.17454 0.81390 0.75810 0.27907 0.89691 0.82283 0.81614 -0.02491 0.12434 0.10174 1.17452 0.81407 0.73935 0.56923 0.92024 0.80451 0.83029 0.19393 0.23137 0.24018 0.51551 0.26749 0.51356 0.28581 0.51142 0.23780 0.50540 0.21982 0.50419 0.24225 0.51043 0.26559 0.51212 0.24532 0.51037 0.26461 0.51375 0.28646 0.51553 0.28588 0.48033 0.15411 0.48013 0.15326 0.51028 0.27230 0.51060 0.27745 0.51099 0.26914 0.49894 0.22172 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 O O N 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 -0.200587 -0.210402 -0.219667 -0.372023 -0.377994 0.055400 -0.054619 -0.398474 -0.567278 -0.739636 0.165359 0.178998 -0.381041 0.148656 -0.693791 0.237346 -0.517696 0.217001 0.200628 0.250783 0.274776 0.253556 0.223976 0.242558 0.225021 0.199791 0.198595 0.365563 0.366614 0.217420 0.211957 0.219870 0.279341 0.00000 -9.37328833e-01 1.72112177e-01 3.33533935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3825 0.4375 0.8478 2.5663 -98.1378 -109.6303 -106.7028 -3.9612 -5.3887 1.5291 6.6859 -4.8067 -1.8792 -3.9612 -5.3887 1.5291 42.9237 -33.0461 0.0334 -13.6343 -25.9093 -8.7206 22.6153 22.5927 -17.3105 16.2614 -2948.2166 -1639.1767 -1050.0993 -102.5259 -35.1041 -118.4436 -44.2073 -29.8148 -26.3121 -781.9013 -634.7482 -383.3827 49.8767 -45.0448 32.2081 0 -801.0140536 6.058E-9 1.783E-5 4.9707904,-3.5736623,-1.3971281,-2.9450843,-4.006367,1.1368251 C01[X(C12H16N2O3)] -0.9373288 0.1721122 0.3335339 @ 0.000008535 0.000011330 -0.000028076 0.000000051 0.000011096 0.000015288 0.000014895 -0.000026289 -0.000015722 0.000046663 0.000007952 -0.000005962 0.000024690 0.000016398 -0.000020844 0.000042993 -0.000016359 -0.000025233 -0.000022557 0.000000213 0.000026594 0.000014786 -0.000019436 0.000003515 0.000009400 -0.000001426 -0.000005105 0.000014084 -0.000001878 -0.000011817 -0.000047690 -0.000006988 0.000011963 -0.000014199 -0.000024557 0.000012247 0.000004935 -0.000001261 0.000005749 -0.000074485 0.000044455 0.000040055 -0.000008573 -0.000007421 0.000004660 0.000042788 -0.000008898 -0.000031089 -0.000020709 0.000011680 -0.000002215 0.000004898 0.000017631 0.000003207 0.000003148 0.000007795 -0.000002508 -0.000008467 -0.000000706 -0.000003815 -0.000009816 -0.000000350 -0.000013440 0.000004127 -0.000001742 0.000000809 0.000003044 -0.000007402 -0.000002051 -0.000001962 -0.000011601 -0.000009639 0.000004399 0.000004192 0.000001373 -0.000003063 -0.000004645 0.000009802 0.000003123 -0.000005713 0.000013524 0.000004843 -0.000004769 -0.000002806 -0.000006718 0.000000055 -0.000004975 -0.000006285 -0.000000698 0.000020159 0.000003231 0.000006967 0.000003723 0.000003518 -0.000012164 0.000009124 -0.000033629 0.000024541 0.000003508 220.13999999999993 AuxInfo=1/0/N:15,17,10,13,16,8,9,7,11,12,14,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.2,5.2,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCCCC3C3CC3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s3s4s5;s13;s9;s16;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000233210 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:15,17,10,13,16,8,9,7,11,12,14,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.2,5.2,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCCCC3C3CC3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s3s4s5;s13;s9;s16;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9330.inp" -scrdir="/scratch/" chk=000233210-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 000233210 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 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000232 0.000068 0.048158 0.011717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.417456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.6777806885 202 472 202 63 63 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,10,13,16,8,9,7,11,12,14,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.2,5.2,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCCCC3C3CC3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s3s4s5;s13;s9;s16;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786259 0.000000 4.643177 4.644505 0.000000 2.311460 4.083899 2.339919 0.000000 4.074417 2.310322 2.339265 2.361005 0.000000 2.466537 2.469537 4.215977 2.503052 2.503210 0.000000 3.271097 3.236113 4.810943 3.288493 3.285939 1.616421 0.000000 4.634258 3.189212 5.969763 4.715609 4.096462 2.630492 1.556647 0.000000 2.872510 2.893629 5.585310 3.764739 3.764662 1.558562 2.625559 3.055600 0.000000 3.060255 4.704949 5.653208 3.795733 4.564652 2.631646 1.547926 2.556799 3.266114 0.000000 1.255498 3.724706 3.657665 1.410231 2.833597 1.538721 2.540318 3.936623 2.526500 2.902736 0.000000 3.719165 1.257004 3.658567 2.838311 1.409626 1.539077 2.521932 3.078211 2.533758 3.912657 2.564585 0.000000 5.827862 4.297460 6.585563 5.653135 4.952784 3.974283 2.585106 1.548527 4.593729 3.255973 5.109146 4.227352 0.000000 3.627231 3.631576 1.255361 1.406225 1.406852 2.964663 3.688893 4.872035 4.335962 4.600697 2.520044 2.522606 5.662116 0.000000 7.149484 4.994810 7.917654 7.069749 6.108558 5.164139 3.958677 2.565601 5.479234 4.600528 6.453797 5.263811 1.543894 6.995483 0.000000 3.213938 3.292575 5.743985 4.063898 4.075976 2.530507 3.953227 4.444820 1.473083 4.589732 3.005015 3.040221 5.981339 4.582573 6.810194 0.000000 3.930646 4.029702 6.157636 4.677043 4.693761 3.617033 5.127211 5.639212 2.705175 5.755416 3.824121 3.867505 7.168055 5.122479 7.960220 1.232112 0.000000 3.723721 3.426352 4.143144 3.058208 2.903651 2.194893 1.111367 2.169197 3.534660 2.164524 2.809025 2.606411 2.652924 3.185227 4.141909 4.712083 5.804666 0.000000 4.768395 3.812848 6.847208 5.334701 4.952122 3.059924 2.188439 1.108896 2.955248 2.664638 4.321954 3.783608 2.178342 5.686398 2.774748 4.373370 5.579880 3.068247 0.000000 5.028250 2.345238 5.872389 4.870697 3.747656 2.697122 2.206693 1.106001 3.014624 3.498460 4.181147 2.627441 2.164327 4.788253 2.779420 4.199764 5.301909 2.663824 1.778621 0.000000 3.933247 2.625369 6.194907 4.608468 4.118493 2.174860 2.831752 2.656347 1.103303 3.660315 3.475245 2.730775 4.181072 4.957362 4.799919 2.109017 3.235069 3.760752 2.433594 2.388998 0.000000 2.640951 3.942795 6.209093 4.136437 4.614745 2.176933 2.819378 3.325218 1.104333 2.896599 2.747427 3.481081 4.786392 4.970237 5.690817 2.111421 3.240473 3.843471 2.956051 3.598843 1.792263 0.000000 4.129677 5.367934 6.343469 4.699624 5.299508 3.579312 2.174748 2.697505 4.198707 1.104231 3.953589 4.689998 2.860772 5.377308 4.141964 5.591176 6.784031 2.541342 2.776722 3.774613 4.397156 3.819601 0.000000 2.610917 5.227659 5.240803 3.315074 4.607723 2.953872 2.222731 3.528957 3.778729 1.102468 2.629700 4.236187 4.150247 4.304474 5.580013 4.901874 5.963604 2.483981 3.744979 4.385663 4.401727 3.392140 1.781592 0.000000 2.999090 4.989119 6.389062 4.327939 5.163904 2.868015 2.210208 2.908299 2.944975 1.104319 3.164925 4.308156 3.833450 5.261775 4.960048 4.230394 5.381529 3.099061 2.594304 3.788175 3.349961 2.250456 1.782832 1.780397 0.000000 6.042785 4.192954 5.987830 5.432137 4.516076 4.123333 2.826267 2.178808 5.031578 3.715251 5.164417 4.074509 1.109247 5.212164 2.180463 6.324504 7.458126 2.452369 3.090815 2.500651 4.707062 5.375393 3.394338 4.414435 4.492617 0.000000 5.833761 5.179866 6.931377 5.844834 5.555957 4.381804 2.810574 2.195655 5.024710 2.933791 5.282302 4.912143 1.108108 6.038823 2.177632 6.471759 7.690111 2.865508 2.557868 3.091266 4.765245 4.995858 2.203530 3.761050 3.551728 1.775771 0.000000 2.512186 5.097867 2.537956 1.025372 3.276595 3.429161 4.110101 5.605395 4.576641 4.330671 2.085990 3.858469 6.475780 2.067651 7.938663 4.771362 5.263643 3.846402 6.178682 5.846567 5.499492 4.798056 5.200942 3.621856 4.837956 6.246766 6.547676 0.000000 5.087853 2.508723 2.536151 3.277029 1.025323 3.429258 4.101839 4.678953 4.578813 5.465776 3.854012 2.085054 5.380102 2.068181 6.396882 4.795043 5.297453 3.625198 5.594247 4.163149 4.778034 5.505393 6.115302 5.555596 6.095699 4.806064 6.086879 4.102574 0.000000 7.428970 4.528517 7.879162 7.202230 5.913023 5.220741 4.282281 2.819212 5.468374 5.202145 6.628467 5.041403 2.197798 6.969870 1.105964 6.663224 7.734289 4.454279 3.114365 2.577951 4.666052 5.862981 4.930388 6.178475 5.533668 2.548720 3.104543 8.138452 6.064425 0.000000 7.264870 5.468427 8.623543 7.523625 6.749396 5.435620 4.276834 2.840614 5.472782 4.676570 6.726726 5.750175 2.199001 7.614197 1.106211 6.815083 7.970808 4.697593 2.595440 3.167017 4.737807 5.525609 4.196991 5.729379 4.802954 3.107717 2.541212 8.375672 7.131769 1.785864 0.000000 8.008011 5.909555 8.489865 7.804366 6.841792 6.090888 4.778956 3.530529 6.525166 5.314057 7.299648 6.143071 2.200992 7.669006 1.105124 7.870504 9.025007 4.785169 3.799559 3.787127 5.887471 6.711665 4.690490 6.219557 5.768336 2.521759 2.524374 8.631074 7.062636 1.787174 1.786624 0.000000 4.732375 4.843078 6.689048 5.390287 5.410869 4.626134 6.170719 6.692963 3.779762 6.791279 4.689823 4.738103 8.215075 5.773275 8.981903 2.306714 1.074611 6.798452 6.639783 6.304006 4.265363 4.270672 7.834308 6.935929 6.409260 8.471111 8.756544 5.875389 5.917499 8.704549 8.995550 10.048008 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,10,13,16,8,9,7,11,12,14,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.2,5.2,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCCCC3C3CC3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s3s4s5;s13;s9;s16;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5635695 0.3547771 0.3131985 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= 9045 NPrTT= 46158 LenC2= 8350 LenP2D= 27744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.93D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.510174008352 -800.031849357188 0.478324651164 -800.716216966492 -0.684367609304 -801.006744052451 -0.290527085959 -801.011397319182 -0.004653266731 -801.013423025020 -0.002025705838 -801.013809233750 -0.000386208730 -801.013880515029 -0.000071281278 -801.013893206574 -0.000012691546 -801.014077126707 -0.000183920132 -801.014071240759 0.000005885948 -801.014077997232 -0.000006756473 -801.014078085540 -0.000000088307 -801.014078108375 -0.000000022836 -801.014078114072 -0.000000005697 -801.014078114222 -0.000000000150 -801.014078114226 -0.000000000004 -801.014078114260 -0.000000000034 -801.014078114 18 7.971335060825e+02 -4.369331402299e+03 1.520506037414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. 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= 20503 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= 8.76D-15 1.00D-09 XBig12= 2.23D+02 8.47D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.28D+02 3.17D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 7.22D-01 1.15D-01. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 3.74D-04 2.79D-03. 62 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 9.75D-08 2.73D-05. 10 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 5.09D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.33D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.556 3.198 146.630 0.898 0.634 132.761 266.876 21.960 277.893 -4.502 8.212 255.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2370.200S 2017-12-14T17:43:55.000+01:00 -18.78078 -18.78028 -18.77900 -14.07724 -14.07678 -10.07656 -10.04692 -10.04564 -9.97103 -9.94418 -9.93960 -9.91750 -9.90495 -9.90426 -9.90414 -9.90057 -9.88948 -1.01856 -0.99231 -0.99000 -0.90428 -0.86695 -0.78943 -0.73420 -0.70169 -0.67891 -0.64934 -0.62936 -0.62633 -0.61508 -0.57144 -0.53986 -0.52980 -0.52363 -0.48391 -0.47164 -0.46051 -0.44300 -0.42850 -0.41242 -0.41132 -0.40308 -0.40101 -0.39306 -0.38989 -0.37859 -0.37077 -0.36401 -0.35658 -0.35050 -0.33836 -0.32354 -0.31708 -0.30054 -0.29715 -0.29308 -0.27505 -0.27087 -0.26850 -0.25336 -0.24291 -0.23825 -0.23016 -0.10389 -0.06609 -0.01545 0.00001 0.01048 0.03817 0.05970 0.06177 0.07634 0.08361 0.08809 0.09651 0.10358 0.10916 0.11608 0.11729 0.12542 0.13178 0.13601 0.14266 0.15025 0.15485 0.16192 0.17216 0.17336 0.17778 0.18522 0.18809 0.19590 0.20375 0.20820 0.21502 0.22198 0.22846 0.24149 0.25315 0.25956 0.26158 0.26700 0.27568 0.28093 0.28261 0.28909 0.29951 0.30882 0.32009 0.33126 0.33831 0.34727 0.35815 0.35915 0.37320 0.38458 0.39439 0.40481 0.41535 0.42589 0.43748 0.43958 0.45049 0.46225 0.47184 0.48593 0.49025 0.50424 0.50550 0.51242 0.52383 0.53330 0.55205 0.56448 0.58165 0.59796 0.63504 0.64706 0.65503 0.67650 0.69572 0.72607 0.74116 0.76184 0.78250 0.80256 0.80979 0.81317 0.84336 0.85104 0.86623 0.86927 0.88107 0.88433 0.91238 0.92456 0.94165 0.95433 0.96240 0.97300 0.98096 1.01287 1.02332 1.05560 1.06661 1.07700 1.09694 1.11533 1.14575 1.16005 1.16833 1.17866 1.20277 1.22286 1.25066 1.28985 1.30772 1.32815 1.41101 1.43013 1.44556 1.51593 1.61327 1.72655 1.74740 22.30475 22.38206 22.44279 22.47276 22.54292 22.59414 22.63198 22.64172 22.66012 22.67492 22.68226 22.76443 31.43333 31.46054 41.50021 41.54187 41.55749 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 O O N 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 -0.200537 -0.210354 -0.219665 -0.371964 -0.377905 0.055381 -0.054503 -0.398481 -0.567312 -0.739687 0.165197 0.178904 -0.381034 0.148631 -0.693818 0.237437 -0.517756 0.216972 0.200629 0.250788 0.274767 0.253565 0.223980 0.242579 0.225024 0.199799 0.198595 0.365558 0.366599 0.217424 0.211965 0.219870 0.279354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.200537 -0.210354 -0.219665 -0.006406 -0.011307 0.055381 0.162469 0.052936 -0.038980 -0.048104 0.165197 0.178904 0.017360 0.148631 -0.044559 0.237437 -0.238403 0.00000 9.28103556e-01 -2.14341886e-01 3.34780554e-01 1.64555675e+02 3.19768551e+00 1.46629510e+02 8.98079028e-01 6.34099841e-01 1.32761098e+02 -10.0430 -0.0009 -0.0007 -0.0001 6.9333 9.8741 33.8406 50.3692 62.9017 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 33.6245 50.3288 62.8716 69.3727 84.5395 92.9108 131.5572 149.1471 162.9109 180.0621 201.3611 212.1241 236.6478 245.8764 270.5510 300.4731 315.9907 326.9967 356.8756 378.0486 386.2438 435.7921 487.0094 506.8241 539.6661 603.2961 627.1030 632.4450 650.7999 659.2803 673.9534 697.2722 742.5452 751.7789 752.3531 782.8502 838.2930 851.5488 876.5203 899.7382 934.6001 972.3334 993.1924 999.9911 1008.3966 1040.9655 1062.7924 1079.1077 1131.4090 1132.9814 1168.8693 1189.4271 1237.4217 1262.0316 1277.4956 1294.4209 1301.0977 1317.7613 1322.9350 1327.2274 1355.3248 1362.8909 1375.2347 1376.9435 1392.6063 1401.0582 1438.8710 1466.1963 1469.3610 1477.8713 1479.0858 1483.2714 1490.7126 1618.3624 1653.8081 1676.9019 2148.7191 2960.4235 2966.9565 2976.5362 2980.1354 2995.7924 3013.6396 3022.3538 3048.2770 3073.7226 3077.0236 3082.8955 3085.6912 3098.7149 3427.7504 3520.0587 3522.0691 5.2282 4.9605 3.3718 2.0003 3.1525 4.0178 3.0610 5.3168 7.5819 3.0782 3.7032 1.3876 1.6541 2.1221 3.6241 4.3648 2.3988 3.5671 7.9703 3.3227 8.9386 2.8060 9.2530 4.5456 4.7792 7.4514 4.1591 1.2511 2.4373 1.2494 2.3488 5.8290 1.1254 2.0218 4.0381 1.6957 2.2659 1.5602 1.7200 3.3838 2.1736 3.4568 3.4093 1.5211 1.8819 2.7550 2.6593 2.3339 3.1141 2.5898 2.0540 3.5405 1.3454 1.4333 1.2980 1.4313 1.4858 1.3836 1.6697 1.4305 1.4352 8.3036 1.7536 1.7034 1.2102 1.1943 1.0901 1.0578 1.0619 1.0443 1.0618 1.0470 1.0826 7.0185 8.7520 5.5640 6.0241 1.0809 1.0598 1.0366 1.0635 1.0366 1.0983 1.0582 1.1015 1.1008 1.0996 1.1011 1.0990 1.0994 1.1597 1.0759 1.0781 0.0035 0.0074 0.0079 0.0057 0.0133 0.0204 0.0312 0.0697 0.1186 0.0588 0.0885 0.0368 0.0546 0.0756 0.1563 0.2322 0.1411 0.2247 0.5981 0.2798 0.7857 0.3140 1.2930 0.6880 0.8201 1.5979 0.9637 0.2948 0.6082 0.3200 0.6286 1.6697 0.3656 0.6732 1.3467 0.6123 0.9382 0.6666 0.7786 1.6140 1.1186 1.9256 1.9815 0.8962 1.1275 1.7589 1.7698 1.6013 2.3487 1.9587 1.6534 2.9511 1.2138 1.3450 1.2481 1.4130 1.4819 1.4155 1.7217 1.4846 1.5533 9.0874 1.9540 1.9028 1.3828 1.3813 1.3297 1.3397 1.3507 1.3438 1.3686 1.3572 1.4174 10.8304 14.1036 9.2184 16.3870 5.5814 5.4966 5.4113 5.5648 5.4815 5.8770 5.6953 6.0302 6.1276 6.1338 6.1658 6.1653 6.2197 8.0283 7.8547 7.8793 0.1082 0.3514 0.0230 0.0435 0.2458 0.3271 0.7185 1.1355 11.4203 0.6878 0.0272 0.0698 0.0253 0.0327 0.6727 1.5670 7.9838 5.3855 25.0585 3.0641 2.5851 7.2952 14.0976 37.9909 0.9581 2.1127 9.4326 62.0627 1.9816 70.1862 33.6030 0.7881 6.0987 10.1249 5.2584 197.2548 0.5013 0.0556 4.0731 7.3863 4.4019 11.3496 9.2324 1.2385 6.2754 0.8797 3.9065 6.7487 38.8094 26.8964 2.7254 29.8689 1.7655 23.2606 41.3463 74.8740 30.1479 26.1315 105.5643 47.6067 25.6286 221.3299 5.7707 5.9486 11.3293 21.4333 22.0217 6.8838 3.8029 10.9232 4.3289 4.1294 22.8202 296.0672 98.7854 599.2325 4.9682 4.8474 10.1169 31.2582 61.3139 15.4994 10.4771 5.7762 11.2715 64.5586 42.2907 3.0987 27.9047 25.8182 68.3514 86.1713 45.5277 8 8 8 7 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 -0.11 0.00 -0.03 -0.05 0.14 0.00 0.26 -0.12 0.01 0.06 -0.04 -0.01 0.10 0.01 0.00 -0.03 0.06 0.01 -0.04 0.06 0.03 -0.03 -0.05 -0.01 -0.04 0.06 0.05 -0.01 0.15 0.01 -0.04 0.01 -0.01 0.00 0.08 0.00 -0.10 -0.13 0.00 0.15 -0.06 0.00 -0.09 -0.27 -0.07 -0.03 0.07 0.02 -0.01 0.08 0.00 -0.08 0.06 0.11 0.05 -0.06 -0.04 -0.04 -0.05 0.00 -0.02 0.08 0.08 -0.08 0.05 0.06 -0.04 0.09 0.03 -0.05 0.28 0.05 0.11 0.17 -0.07 -0.20 -0.12 0.05 -0.08 -0.11 -0.01 0.08 -0.09 -0.01 0.14 0.01 0.00 -0.12 -0.31 -0.07 0.00 -0.28 -0.13 -0.15 -0.33 -0.06 0.00 0.09 -0.01 -0.06 0.08 -0.09 -0.12 -0.01 -0.07 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