Gaussian 09 GINC-KIMIK2024 CBGUSER 000266645 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:14,19,18,16,15,13,12,6,9,10,8,11,5,7,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1NC3CC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s1s4;s8;s7;s10s11;s8;s4;s10;s13;s2s3s11;s15s16;s2;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20228.inp" -scrdir="/scratch/" chk=000266645.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266645 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 19 19 19 7 9 17 19 17 6 9 14 6 7 8 20 21 11 10 13 22 23 12 15 12 17 24 16 25 26 27 28 18 29 18 30 31 32 33 34 1.3707 1.4577 1.382 1.4521 1.2064 1.4998 1.4849 1.4898 1.5055 1.3876 1.4293 1.1138 1.1176 1.4327 1.4241 1.4344 1.1082 1.1103 1.4268 1.4321 1.3766 1.484 1.0934 1.3715 1.0881 1.1038 1.1003 1.1035 1.3708 1.0902 1.4261 1.0901 1.0881 1.0944 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 17 6 6 9 6 6 7 4 4 4 5 5 20 1 1 5 5 5 10 1 1 1 4 4 22 8 8 12 7 7 12 10 10 11 8 8 16 4 4 4 26 26 27 10 10 18 13 13 18 2 2 3 15 15 16 2 2 2 32 32 33 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 19 9 14 14 7 8 8 5 20 21 20 21 21 5 11 11 10 13 13 4 22 23 22 23 23 12 15 15 12 17 17 11 24 24 16 25 25 26 27 28 27 28 28 18 29 29 18 30 30 3 11 11 16 31 31 32 33 34 33 34 34 116.1908 116.4772 111.3933 111.4282 110.9583 119.756 121.1021 119.1182 110.9344 113.3033 105.9293 109.5486 109.4314 107.5261 123.3743 114.5408 122.0774 119.1647 122.5098 118.3254 109.0628 106.3202 101.373 115.9868 110.7222 112.201 119.9518 119.5573 120.4908 118.7998 120.5771 120.6174 120.8462 119.0356 120.1172 120.7789 119.0207 120.2004 108.8105 115.1105 109.0833 108.3501 106.498 108.6475 120.6608 118.5126 120.8267 120.7332 120.7246 118.5422 121.67 108.309 129.9609 119.9437 121.1593 118.897 110.0964 102.6059 109.0875 112.1651 110.7053 111.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 7 7 7 19 19 17 17 17 9 9 9 14 14 14 6 6 6 14 14 14 6 6 6 9 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 13 13 5 5 10 10 8 8 15 15 8 8 12 12 7 7 17 17 7 7 12 12 8 8 25 25 10 10 29 29 13 13 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 7 7 9 9 9 17 17 19 19 19 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 5 11 4 22 23 3 11 32 33 34 5 20 21 5 20 21 1 22 23 1 22 23 26 27 28 26 27 28 4 20 21 4 20 21 1 11 1 11 10 13 10 13 12 17 12 17 12 15 12 15 16 25 16 25 11 24 11 24 18 29 18 29 10 24 10 24 2 3 2 3 18 30 18 30 16 31 16 31 15 31 15 31 -15.2863 165.6937 46.5254 -79.2233 163.3571 2.8366 -179.7204 -54.0672 -173.637 67.6005 46.0513 -77.6493 164.7104 170.5534 46.8527 -70.7875 -62.6835 57.2629 -173.403 172.5507 -67.5029 61.8312 59.2411 -62.5577 175.0451 -176.0129 62.1884 -60.2089 -14.3741 111.45 -130.8966 163.8388 -70.337 47.3164 -1.4725 177.4755 -179.721 -0.773 -176.7493 3.1339 1.4749 -178.642 177.9496 -2.9098 -1.0846 178.056 -0.3752 179.5511 179.7368 -0.337 -179.6687 0.2925 0.2154 -179.8234 -1.5117 178.8513 178.5627 -1.0742 0.2604 -179.7511 -179.8137 0.1747 2.2139 -178.1531 -176.9263 2.7067 119.7448 -63.0946 -61.1304 116.0302 -0.0082 179.9728 -179.969 0.0121 -0.0504 179.9848 179.9614 -0.0034 -0.0771 179.8885 179.9415 -0.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9352 LenP2D= 30533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00463 0.00658 0.00776 0.01046 0.01424 0.01489 0.01564 0.01696 0.01709 0.01722 0.01737 0.01910 0.01927 0.01932 0.01988 0.02032 0.02066 0.02098 0.02102 0.02169 0.02279 0.04329 0.05950 0.06192 0.06693 0.06804 0.07121 0.07372 0.09649 0.10108 0.10182 0.10609 0.11603 0.11904 0.15168 0.15857 0.15976 0.16000 0.16000 0.16001 0.16005 0.16020 0.16038 0.16076 0.16427 0.16516 0.18960 0.20869 0.21996 0.22348 0.23136 0.23512 0.24522 0.24628 0.24838 0.25072 0.25457 0.27047 0.30527 0.31227 0.31380 0.31903 0.32273 0.32418 0.32640 0.32801 0.33228 0.33290 0.33420 0.33527 0.34271 0.34296 0.34386 0.34510 0.34794 0.34816 0.34918 0.35034 0.35072 0.36274 0.37645 0.37927 0.38514 0.39238 0.39933 0.40575 0.41796 0.42340 0.44932 0.46927 0.48728 0.49245 0.49744 0.52084 0.95603 RFO step: Lambda=-2.25363576D-07. 1 2 3 0.00108789 0.00000177 0.00000000 0.00000108 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.63938 2.79714 2.67221 2.79399 2.36486 2.78328 2.74134 2.77433 2.88252 2.66199 2.71686 2.12316 2.09219 2.73503 2.73756 2.71496 2.11588 2.07871 2.69514 2.70886 2.64535 2.82266 2.06669 2.64160 2.06932 2.08806 2.11301 2.08699 2.63763 2.07206 2.70345 2.07097 2.06932 2.08562 2.07767 2.08481 1.98099 2.00326 1.95022 2.01182 2.02961 2.10069 2.09266 2.08925 1.93248 1.95677 1.88349 1.92072 1.90736 1.86075 2.13059 2.03747 2.11491 2.08410 2.13897 2.06005 1.92654 1.85035 1.84012 1.98436 1.93317 1.92212 2.07831 2.09005 2.11482 2.07083 2.12392 2.08773 2.12741 2.08710 2.06856 2.11146 2.09223 2.07946 1.90989 1.98627 1.91482 1.88024 1.88056 1.88897 2.10950 2.07039 2.10330 2.10765 2.09107 2.08446 2.12088 1.92620 2.23585 2.08766 2.10406 2.09146 1.92958 1.82936 1.92627 1.93986 1.89966 1.93877 -0.26884 2.89478 0.86499 -1.29141 2.95347 -0.01905 3.10018 -1.06072 3.13071 1.04196 0.78136 -1.37106 2.86815 -3.13374 0.99703 -1.04695 -1.15117 0.92545 3.10069 2.77239 -1.43418 0.74106 0.99844 -1.10585 3.05822 -2.95246 1.22643 -0.89269 -0.18684 1.98625 -2.25922 2.91784 -1.19225 0.84546 -0.06757 3.05103 3.11086 -0.05373 -3.05356 0.07524 0.05137 -3.10302 3.13366 -0.04862 0.01388 3.11478 -0.01026 3.12733 -3.13963 -0.00204 -3.12943 0.02108 -0.00046 -3.13314 -0.03025 3.12813 3.11540 -0.00940 0.00229 -3.13958 3.13980 -0.00207 0.02874 -3.12947 -3.07303 0.05195 2.79570 -0.37011 -0.38696 2.73041 0.00277 -3.13764 3.13551 -0.00490 -0.00002 3.14091 -3.14132 -0.00039 -0.00254 3.13972 3.13788 -0.00306 0.00004 -0.00013 -0.00009 0.00004 0.00002 0.00006 0.00009 0.00005 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00007 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00010 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00008 0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 -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 0.00022 -0.00015 0.00017 0.00006 0.00019 -0.00007 0.00000 0.00013 -0.00001 0.00006 -0.00004 0.00008 -0.00010 0.00002 0.00014 -0.00008 0.00016 -0.00004 0.00004 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-0.00082 0.00010 0.00012 0.00012 0.00014 0.00078 0.00111 0.00094 0.00128 0.00045 0.00024 0.00044 0.00023 -0.00021 -0.00011 -0.00020 -0.00010 -0.00033 -0.00045 -0.00012 -0.00024 -0.00011 -0.00008 -0.00033 -0.00029 -0.00035 -0.00023 -0.00068 -0.00057 0.00066 0.00023 0.00101 0.00058 0.00005 0.00002 -0.00005 -0.00008 -0.00004 0.00001 -0.00008 -0.00003 0.00007 0.00002 0.00010 0.00005 -0.00005 -0.00028 -0.00006 0.00000 -0.00009 0.00037 0.00041 0.00021 -0.00003 -0.00011 0.00004 -0.00005 0.00002 -0.00001 -0.00004 0.00000 -0.00007 0.00006 -0.00003 -0.00001 0.00004 -0.00020 0.00001 -0.00001 -0.00002 -0.00001 -0.00009 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00047 0.00011 -0.00024 -0.00033 -0.00067 -0.00010 0.00009 0.00000 -0.00005 -0.00007 0.00007 0.00003 -0.00004 0.00006 0.00006 -0.00010 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00015 0.00000 -0.00023 0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00005 0.00014 -0.00008 0.00003 0.00001 -0.00004 0.00000 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-0.00177 -0.00150 -0.00160 -0.00183 -0.00156 -0.00109 -0.00085 -0.00104 -0.00080 0.00016 0.00038 0.00009 0.00032 0.00111 0.00170 0.00088 0.00147 0.00052 0.00033 0.00030 0.00012 -0.00032 -0.00023 -0.00010 0.00000 -0.00044 -0.00058 -0.00025 -0.00040 -0.00007 -0.00005 -0.00025 -0.00023 -0.00024 -0.00010 -0.00084 -0.00070 0.00137 0.00107 0.00198 0.00168 0.00002 0.00000 -0.00007 -0.00009 -0.00001 -0.00003 -0.00003 -0.00005 0.00003 0.00006 0.00005 0.00008 2.63955 2.79671 2.67232 2.79405 2.36496 2.78358 2.74175 2.77467 2.88248 2.66194 2.71687 2.12319 2.09211 2.73504 2.73766 2.71488 2.11598 2.07874 2.69516 2.70873 2.64531 2.82257 2.06670 2.64170 2.06933 2.08799 2.11304 2.08695 2.63772 2.07206 2.70336 2.07097 2.06932 2.08563 2.07767 2.08479 1.98137 2.00321 1.94958 2.01134 2.02850 2.10056 2.09281 2.08923 1.93224 1.95664 1.88353 1.92087 1.90744 1.86087 2.13071 2.03739 2.11488 2.08416 2.13894 2.06001 1.92676 1.85066 1.84013 1.98397 1.93317 1.92200 2.07821 2.09006 2.11491 2.07086 2.12414 2.08750 2.12744 2.08705 2.06858 2.11149 2.09233 2.07934 1.90973 1.98620 1.91476 1.88028 1.88073 1.88909 2.10952 2.07049 2.10318 2.10764 2.09095 2.08460 2.12095 1.92596 2.23601 2.08765 2.10393 2.09161 1.92950 1.82928 1.92631 1.93985 1.89966 1.93891 -0.26608 2.89731 0.86310 -1.29314 2.95172 -0.01892 3.10004 -1.06315 3.12839 1.03951 0.78340 -1.36894 2.87018 -3.13459 0.99625 -1.04782 -1.15167 0.92524 3.10003 2.77451 -1.43176 0.74303 0.99834 -1.10584 3.05818 -2.95538 1.22363 -0.89554 -0.18838 1.98448 -2.26072 2.91625 -1.19408 0.84390 -0.06866 3.05018 3.10982 -0.05452 -3.05341 0.07562 0.05146 -3.10270 3.13476 -0.04692 0.01476 3.11626 -0.00974 3.12767 -3.13933 -0.00192 -3.12975 0.02085 -0.00056 -3.13314 -0.03069 3.12755 3.11515 -0.00980 0.00223 -3.13963 3.13955 -0.00230 0.02850 -3.12958 -3.07387 0.05125 2.79707 -0.36904 -0.38499 2.73209 0.00279 -3.13764 3.13544 -0.00498 -0.00003 3.14088 -3.14135 -0.00045 -0.00250 3.13977 3.13793 -0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000024 0.005963 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.232025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 19 19 19 7 9 17 19 17 6 9 14 6 7 8 20 21 11 10 13 22 23 12 15 12 17 24 16 25 26 27 28 18 29 18 30 31 32 33 34 1.3967 1.4802 1.4141 1.4785 1.2514 1.4728 1.4507 1.4681 1.5254 1.4087 1.4377 1.1235 1.1071 1.4473 1.4487 1.4367 1.1197 1.1 1.4262 1.4335 1.3999 1.4937 1.0936 1.3979 1.095 1.105 1.1182 1.1044 1.3958 1.0965 1.4306 1.0959 1.095 1.1037 1.0995 1.1032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 17 6 6 9 6 6 7 4 4 4 5 5 20 1 1 5 5 5 10 1 1 1 4 4 22 8 8 12 7 7 12 10 10 11 8 8 16 4 4 4 26 26 27 10 10 18 13 13 18 2 2 3 15 15 16 2 2 2 32 32 33 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 19 9 14 14 7 8 8 5 20 21 20 21 21 5 11 11 10 13 13 4 22 23 22 23 23 12 15 15 12 17 17 11 24 24 16 25 25 26 27 28 27 28 28 18 29 29 18 30 30 3 11 11 16 31 31 32 33 34 33 34 34 113.5025 114.7782 111.7394 115.269 116.2881 120.3606 119.9005 119.7052 110.723 112.1149 107.9159 110.0491 109.2838 106.6133 122.0739 116.7386 121.1752 119.4102 122.5538 118.0321 110.3827 106.0172 105.431 113.6954 110.7624 110.1292 119.0784 119.751 121.1702 118.6496 121.6915 119.6181 121.8914 119.5821 118.5197 120.9779 119.8761 119.1441 109.4286 113.8051 109.7112 107.7298 107.748 108.2298 120.8652 118.6246 120.5101 120.7595 119.8098 119.4307 121.5174 110.3632 128.1049 119.6141 120.5539 119.8321 110.5569 104.8146 110.3673 111.1459 108.8426 111.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 9 9 7 7 7 19 19 17 17 17 9 9 9 14 14 14 6 6 6 14 14 14 6 6 6 9 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 13 13 5 5 10 10 8 8 15 15 8 8 12 12 7 7 17 17 7 7 12 12 8 8 25 25 10 10 29 29 13 13 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 7 7 9 9 9 17 17 19 19 19 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 5 11 4 22 23 3 11 32 33 34 5 20 21 5 20 21 1 22 23 1 22 23 26 27 28 26 27 28 4 20 21 4 20 21 1 11 1 11 10 13 10 13 12 17 12 17 12 15 12 15 16 25 16 25 11 24 11 24 18 29 18 29 10 24 10 24 2 3 2 3 18 30 18 30 16 31 16 31 15 31 15 -15.4034 165.8585 49.5601 -73.9921 169.2215 -1.0918 177.6274 -60.7749 179.3764 59.7 44.7685 -78.5562 164.3326 -179.5498 57.1255 -59.9857 -65.957 53.0242 177.6564 158.8461 -82.1727 42.4595 57.2065 -63.3606 175.223 -169.1637 70.2692 -51.1472 -10.7053 113.8039 -129.444 167.1802 -68.3106 48.4414 -3.8714 174.8113 178.239 -3.0783 -174.9562 4.3107 2.9432 -177.7899 179.5454 -2.786 0.7952 178.4639 -0.5878 179.183 -179.8878 -0.117 -179.3028 1.2079 -0.0263 -179.5156 -1.7333 179.2288 178.4992 -0.5387 0.1315 -179.8846 179.8974 -0.1186 1.6467 -179.3055 -176.0715 2.9763 160.1821 -21.2056 -22.1713 156.441 0.1586 -179.7734 179.6516 -0.2805 -0.0009 179.961 -179.9846 -0.0226 -0.1453 179.8924 179.787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:14,19,18,16,15,13,12,6,9,10,8,11,5,7,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1NC3CC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s1s4;s8;s7;s10s11;s8;s4;s10;s13;s2s3s11;s15s16;s2;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698895 0.000000 3.067425 2.261825 0.000000 2.396599 5.817263 5.443504 0.000000 2.428379 4.620594 4.524871 2.475835 0.000000 2.893607 5.858864 5.598236 1.499829 1.505546 0.000000 1.370721 3.443106 3.204675 2.756390 1.387623 2.503171 0.000000 3.711823 4.967215 5.166147 3.805309 1.429296 2.555918 2.428706 0.000000 1.457691 5.151052 4.330802 1.484904 2.800650 2.465598 2.401562 4.222575 0.000000 4.166143 4.259600 4.729196 4.910664 2.460651 3.850340 2.798881 1.424101 5.046305 0.000000 2.358541 2.323945 2.440734 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2.386510 8.112345 5.803121 1.784531 1.800708 0.000000 6.269849 4.790920 6.259923 7.114764 4.671900 6.023117 4.906659 3.478345 7.205425 2.182449 4.105708 2.709238 3.931720 8.440774 1.096485 3.444044 5.070566 2.168975 6.078332 6.347587 6.147828 7.245986 8.183791 2.479146 5.026557 8.552629 8.830524 9.208727 0.000000 7.128801 8.068249 8.620563 6.457246 4.680477 5.002714 5.906026 3.458035 7.230247 3.934029 6.208611 5.360205 2.162915 7.209194 3.430645 1.095912 7.669496 2.188245 9.532496 4.871431 4.616675 7.176462 8.289094 5.981144 2.475977 6.945029 7.306624 8.254706 4.344650 0.000000 7.588595 7.130409 8.282209 7.681875 5.401325 6.319695 6.203677 3.963959 8.141986 3.456632 5.905478 4.656403 3.444556 8.752134 2.168232 2.191881 7.155941 1.095036 8.496304 6.402427 6.147129 8.112010 9.204731 4.819345 4.338292 8.639234 8.993993 9.696434 2.509110 2.513846 0.000000 5.382677 2.133080 2.697651 7.746403 6.529399 7.809369 5.269524 6.841742 6.763758 5.980327 4.090466 4.572527 8.236074 9.110956 6.784123 8.800564 2.732381 8.158559 1.103660 8.362300 8.542636 6.886857 7.042224 4.100439 8.992958 9.782258 9.627614 9.207572 6.461204 9.891827 8.869023 0.000000 6.104583 2.055749 3.771722 8.310872 6.903395 8.265344 5.767653 7.001495 7.575806 5.955953 4.442621 4.587190 8.339823 9.712458 6.547519 8.738486 3.322733 7.937339 1.099458 8.957735 8.806329 7.879391 7.914287 3.877386 9.190262 10.218382 10.363787 9.848382 6.059850 9.820547 8.538636 1.817236 0.000000 5.076929 2.130385 2.667072 7.355966 6.449286 7.613370 5.139455 6.915580 6.497608 6.188006 4.107708 4.784071 8.332419 8.659918 7.109578 9.000724 2.721365 8.461828 1.103236 8.361603 8.220937 6.903975 6.628790 4.458913 9.021635 9.241618 9.348094 8.628015 6.883643 10.091340 9.231914 1.794907 1.816208 0.000000 0.4101801 0.3398311 0.1891847 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9316 LenP2D= 30357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.610362662588 -859.608649050363 0.001713612225 -859.779098418327 -0.170449367964 -859.805375904971 -0.026277486644 -859.884596904004 -0.079220999032 -859.888553323468 -0.003956419465 -859.889154678983 -0.000601355515 -859.889319973894 -0.000165294911 -859.889325900882 -0.000005926988 -859.889455070700 -0.000129169818 -859.889455064579 0.000000006121 -859.889455412535 -0.000000347956 -859.889455542108 -0.000000129573 -859.889455560574 -0.000000018466 -859.889455561849 -0.000000001275 -859.889455561884 -0.000000000035 -859.889455561894 -0.000000000010 -859.889455561908 -0.000000000014 -859.889455562 18 8.565270117834e+02 -4.807220374406e+03 1.690359504255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.97074484e-01 -5.31838657e-01 1.33333571e-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 34 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016188780 -0.005141724 0.000235865 0.012294878 0.006765123 0.015533110 -0.035343646 -0.026171734 -0.053601559 0.002722685 -0.007722629 -0.016896113 0.004143416 -0.000049536 0.001621993 -0.000625388 -0.006909328 0.012951771 -0.001049425 0.011015783 -0.004611267 0.005191289 -0.008335415 -0.001106047 -0.004133271 0.001811418 0.018648216 -0.002866023 0.015565013 -0.000777094 0.003514071 -0.008714402 -0.000839166 0.005007326 0.009843165 0.000655634 -0.011801640 -0.015141774 0.000433880 -0.005117940 0.004654386 0.015670186 -0.017906597 0.000482598 -0.000751678 0.012798920 0.013571725 0.000213412 0.030304234 0.017884070 0.038751016 0.017989364 0.000497060 0.000980122 -0.002139437 0.004409495 0.004637319 0.001392226 -0.003692447 -0.002665117 -0.002787119 -0.000661547 -0.006055431 0.004340383 -0.004255389 -0.004656757 0.009113566 -0.004575964 -0.005116409 -0.000556490 0.001064217 -0.000189359 0.003026684 -0.003778929 0.000018831 0.001277991 0.000690459 -0.000481543 0.002426320 -0.000434733 -0.009347986 -0.001334799 -0.000596863 -0.000851410 -0.001800477 0.003860225 -0.000277446 0.003837564 -0.001397515 0.000165521 0.002178055 0.004450947 -0.000055804 -0.005203322 0.002057888 -0.003883368 -0.006461170 0.001966545 0.001646182 -0.006243445 -0.003010187 0.000000495 0.053601559 0.010944697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.903280499820 -859.903326417777 -0.000045917956 -859.903326540469 -0.000000122693 -859.903326707964 -0.000000167495 -859.903326872829 -0.000000164865 -859.903326887989 -0.000000015160 -859.903326888706 -0.000000000717 -859.903326888777 -0.000000000070 -859.903326888817 -0.000000000041 -859.903326888789 0.000000000029 -859.903326889 10 8.557740552589e+02 -4.781623197752e+03 1.678119906948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794668 -18.787755 -18.748180 -14.006297 -10.020044 -9.979254 -9.972442 -9.941786 -9.940131 -9.928173 -9.927233 -9.925087 -9.919508 -9.918871 -9.914155 -9.913671 -9.911495 -9.910112 -9.909159 -0.994843 -0.976466 -0.916736 -0.855310 -0.802663 -0.755656 -0.725628 -0.690773 -0.674860 -0.660922 -0.641945 -0.625453 -0.586593 -0.580595 -0.545548 -0.519685 -0.511872 -0.480242 -0.474438 -0.463709 -0.446524 -0.434149 -0.423694 -0.413150 -0.409639 -0.403187 -0.394505 -0.389006 -0.384952 -0.377724 -0.369594 -0.366572 -0.359566 -0.356567 -0.353251 -0.338200 -0.334349 -0.320027 -0.310639 -0.301257 -0.293722 -0.285544 -0.267979 -0.249692 -0.245081 -0.214642 -0.212488 -0.186624 -0.179035 -0.087268 -0.054333 -0.017974 -0.004063 0.046481 0.054145 0.061028 0.067054 0.088481 0.094754 0.101757 0.109281 0.114136 0.124690 0.128651 0.130236 0.132274 0.136635 0.151699 0.157892 0.164282 0.168365 0.177631 0.180654 0.185281 0.189575 0.196624 0.202808 0.210465 0.215715 0.221204 0.225327 0.232164 0.236401 0.247436 0.256306 0.260261 0.261358 0.266829 0.280241 0.287099 0.287641 0.290642 0.302454 0.307898 0.317116 0.323814 0.326371 0.335359 0.336547 0.341010 0.351015 0.352739 0.366077 0.372148 0.379303 0.380934 0.386378 0.396445 0.401801 0.409370 0.414194 0.421109 0.422516 0.429419 0.439695 0.448246 0.457230 0.460171 0.474294 0.483359 0.507515 0.517110 0.538864 0.543647 0.560268 0.584381 0.587269 0.590786 0.623445 0.636084 0.642907 0.672963 0.685175 0.693266 0.706558 0.727638 0.741577 0.755278 0.782790 0.799163 0.809297 0.818127 0.831661 0.843063 0.856472 0.879884 0.890764 0.895499 0.913592 0.943030 0.948499 0.969538 0.978335 0.988302 0.992412 1.019964 1.027743 1.039379 1.050591 1.057915 1.081735 1.099528 1.106719 1.127121 1.136198 1.143080 1.156959 1.179973 1.192128 1.201735 1.226295 1.244154 1.261889 1.282378 1.336771 1.408678 1.414985 1.466949 1.522594 1.674837 1.734875 1.811342 22.281448 22.462051 22.500926 22.512831 22.539201 22.557710 22.570190 22.608230 22.621424 22.647949 22.677964 22.719772 22.765205 22.769242 22.814362 31.520341 41.514677 41.560708 41.575683 29.116292 29.115280 29.116818 22.048192 15.956016 15.959069 15.954521 15.958613 15.957124 15.957946 15.952694 15.953259 15.953097 15.952749 15.952640 15.955515 15.954127 15.954187 15.955741 2.473336 2.440010 2.824053 1.899639 1.509939 1.570683 1.580922 1.659937 1.643246 1.579751 1.667057 1.637051 1.613786 1.600704 1.521796 1.589384 1.606906 1.402110 1.380185 1.563328 1.194087 1.353497 1.405317 1.302200 1.377191 1.486598 1.727757 1.313286 1.439702 1.323689 1.572101 1.241380 1.373230 1.165973 1.453661 1.229595 1.447439 1.548048 1.470308 1.863194 1.826905 2.023572 1.431014 1.255837 2.307223 1.634340 2.336530 1.575497 1.720153 1.619267 1.705068 1.668064 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2.741530 2.686220 2.975437 2.824494 2.652581 3.070262 2.808277 3.027068 2.919625 3.087518 3.049676 2.989569 2.954083 3.096435 3.014436 3.672143 5.064836 5.398752 5.438084 57.410073 57.406518 57.392539 57.391082 57.405873 57.395265 57.398684 57.406911 57.410289 57.399683 57.401969 57.401771 57.398616 57.389521 57.382598 80.073210 105.849047 105.840672 105.842101 8.557740552589D+02 PT2902S Sat Mar 3 17:21:04 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.231805 -0.254987 -0.188825 -0.112341 0.153455 -0.464144 -0.034523 0.232883 -0.297600 0.458160 0.287375 -0.645391 -0.388900 -0.623822 -0.453917 -0.257280 0.086280 -0.251658 -0.499785 0.207737 0.239295 0.208915 0.238634 0.256941 0.242806 0.233525 0.205380 0.233389 0.247398 0.229408 0.233474 0.238709 0.231427 0.239786 0.00000 -9.97925 -9.97244 -9.94179 -9.94013 -9.92817 -9.92723 -9.92509 -9.91951 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0.00384 -0.01521 0.00286 0.01681 -0.00476 -0.00487 0.00023 0.05870 -0.00701 0.00060 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85925 0.95256 0.90422 1.16628 0.97049 1.28208 0.34246 0.15246 0.44224 1.13241 0.85929 0.95046 0.89748 1.05243 1.11573 1.24282 0.26984 0.31786 0.45758 1.13255 0.85913 0.97826 0.85828 1.18723 1.15679 1.02726 0.31469 0.34010 0.36114 1.15927 0.83103 0.82468 0.70659 0.93436 0.91775 1.19951 0.06929 0.09767 0.36391 1.17426 0.81387 0.74223 0.40300 0.89995 0.89783 0.82209 -0.03882 -0.09715 0.25388 1.17429 0.81412 0.72707 0.67273 0.87217 0.83633 0.94023 0.12755 0.06933 0.21536 1.17440 0.81371 0.76399 0.40348 0.89728 0.82897 0.81212 0.16079 -0.04393 0.18542 1.17434 0.81374 0.75051 0.50224 0.92102 0.91360 0.77153 -0.09255 -0.19603 0.20457 1.17444 0.81414 0.75187 0.63029 0.84996 0.79868 0.91450 0.10411 0.10147 0.15717 1.17431 0.81379 0.75176 0.43651 0.92240 0.91417 0.78465 -0.15756 -0.33315 0.21138 1.17428 0.81384 0.74574 0.47828 0.88644 0.91730 0.82334 -0.06455 -0.19193 0.24466 1.17437 0.81383 0.75117 0.61897 0.92609 0.95118 0.73431 0.15425 0.25839 0.22478 1.17435 0.81400 0.74921 0.55996 0.91180 0.94019 0.77000 0.06129 0.14230 0.26410 1.17427 0.81437 0.73365 0.68806 0.93535 0.80453 0.94117 0.20786 0.10224 0.21343 1.17439 0.81398 0.75377 0.56165 0.93127 0.92911 0.74894 0.13280 0.15588 0.24750 1.17442 0.81409 0.75473 0.54106 0.94154 0.91422 0.74446 0.15574 -0.03017 0.24270 1.17460 0.81377 0.79726 0.28749 0.91647 0.78162 0.74860 0.08502 0.10592 0.15706 1.17439 0.81415 0.75240 0.53341 0.92521 0.92350 0.76227 0.02699 0.08946 0.24921 1.17437 0.81433 0.75134 0.66637 0.69197 0.96033 0.97661 0.06179 0.19925 0.20455 0.50801 0.29102 0.51266 0.24713 0.51140 0.28608 0.51648 0.24940 0.51120 0.20726 0.51885 0.23987 0.51189 0.25680 0.50954 0.29337 0.51166 0.25895 0.51609 0.23607 0.51619 0.25712 0.51585 0.25325 0.51013 0.25174 0.51353 0.25820 0.50973 0.24766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.204432 -0.295885 -0.215411 -0.104059 0.128862 -0.449186 0.003774 0.237028 -0.296621 0.481750 0.172603 -0.607352 -0.387194 -0.614937 -0.449280 -0.252781 0.132179 -0.250995 -0.500915 0.200963 0.240211 0.202524 0.234112 0.281547 0.241272 0.231308 0.197082 0.229398 0.247838 0.226692 0.230904 0.238132 0.228267 0.242603 0.00000 1.11520634e+00 -2.25498370e-01 -1.65252529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8346 -0.5732 -0.4200 2.9223 -102.1825 -87.1464 -115.3979 -10.6298 -2.6452 2.3410 -0.6069 14.4292 -13.8223 -10.6298 -2.6452 2.3410 14.2522 -15.7796 -1.9133 -2.0809 57.4126 18.2336 -9.2970 -0.2391 -4.2580 -2.8105 -3417.6511 -2957.5975 -192.9481 -95.1217 -52.5375 104.1168 -17.0771 39.0700 -20.6825 -1032.4057 -694.8886 -619.8004 -8.3303 18.8293 4.8066 0 -859.9033269 4.116E-9 4.523E-5 -0.4512502,10.7277587,-10.2765085,-7.9029853,-1.9666402,1.740509 C01 [X(C15H15N1O3)] 1.1152063 -0.2254984 -0.1652525 @ 0.000065595 -0.000131573 -0.000070213 0.000108246 -0.000060284 -0.000062048 -0.000008304 -0.000002518 -0.000027814 0.000024567 0.000029939 0.000181447 -0.000054894 -0.000016110 -0.000014334 0.000049577 0.000036427 -0.000033422 0.000097704 0.000049290 0.000010541 0.000013979 0.000012069 0.000014497 -0.000149106 0.000116142 -0.000046899 0.000026032 0.000046091 0.000002372 -0.000092077 -0.000041731 -0.000018334 -0.000014227 -0.000000270 0.000007903 -0.000041944 -0.000020840 -0.000002711 0.000019461 -0.000082471 -0.000067668 -0.000045011 -0.000028661 -0.000005408 0.000004993 0.000055035 -0.000001643 0.000019325 0.000068245 0.000103457 0.000045245 -0.000032099 -0.000002324 -0.000106000 0.000019489 0.000008223 -0.000011098 -0.000004970 0.000000430 -0.000000611 0.000002260 -0.000003772 0.000014794 -0.000024562 0.000007078 -0.000009055 -0.000010905 0.000007565 -0.000006556 0.000002255 0.000007831 0.000006966 0.000006802 -0.000001650 -0.000003409 0.000012496 -0.000004767 -0.000006743 0.000003807 0.000015791 -0.000002502 0.000012111 0.000006536 0.000013836 0.000003187 -0.000001007 -0.000005927 -0.000014296 -0.000000407 -0.000016797 0.000004921 -0.000001077 0.000017963 0.000000337 0.000007481 0.000024204 -0.000009722 0.000000051 0.000021772 0.000000108 -0.000015704 242.16539999999986 AuxInfo=1/0/N:14,19,18,16,15,13,12,6,9,10,8,11,5,7,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1NC3CC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s1s4;s8;s7;s10s11;s8;s4;s10;s13;s2s3s11;s15s16;s2;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266645 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:14,19,18,16,15,13,12,6,9,10,8,11,5,7,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1NC3CC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s1s4;s8;s7;s10s11;s8;s4;s10;s13;s2s3s11;s15s16;s2;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20891.inp" -scrdir="/scratch/" chk=000266645-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 000266645 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000059 0.031330 0.008345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.067796e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.8259149686 220 516 220 68 68 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:14,19,18,16,15,13,12,6,9,10,8,11,5,7,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1NC3CC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s1s4;s8;s7;s10s11;s8;s4;s10;s13;s2s3s11;s15s16;s2;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203508 0.000000 2.775761 2.327196 0.000000 2.406464 6.342068 5.180627 0.000000 2.454512 4.855184 4.456520 2.466975 0.000000 2.925539 6.223608 5.478600 1.472848 1.525366 0.000000 1.396699 3.726517 3.063261 2.773813 1.408666 2.546211 0.000000 3.756332 5.036913 5.225928 3.799289 1.437702 2.565181 2.461401 0.000000 1.480184 5.669896 4.110100 1.450656 2.761057 2.420003 2.406368 4.187018 0.000000 4.243405 4.141735 4.901654 4.939231 2.492205 3.889811 2.848100 1.448657 5.059683 0.000000 2.421673 2.387607 2.470671 4.205359 2.487942 3.884622 1.447318 2.871112 3.725018 2.470468 0.000000 3.697969 2.723935 3.660068 5.065451 2.847834 4.370607 2.448901 2.478092 4.844306 1.426209 1.399858 0.000000 4.973064 6.421490 6.647827 4.414457 2.520712 2.974774 3.792881 1.436698 5.099398 2.473655 4.306765 3.776066 0.000000 3.729587 7.773946 6.482675 1.468112 3.814704 2.484085 4.239189 5.027462 2.479154 6.281251 5.672064 6.513103 5.355522 0.000000 5.676748 5.002857 6.130473 6.236981 3.801088 5.056292 4.281491 2.492867 6.455240 1.433467 3.779728 2.491027 2.835286 7.506080 0.000000 6.206766 6.973557 7.561266 5.805436 3.793830 4.371697 4.927809 2.466889 6.455758 2.838145 5.136538 4.264305 1.397873 6.730101 2.443007 0.000000 2.861177 1.414074 1.251430 5.108261 3.859965 5.113344 2.568514 4.363680 4.310850 3.827658 1.493688 2.501495 5.798649 6.522821 4.989779 6.587316 0.000000 6.511743 6.367649 7.345075 6.601584 4.306315 5.254859 5.133812 2.869017 7.048349 2.460877 4.931092 3.766640 2.458907 7.702893 1.395775 1.430605 6.252009 0.000000 5.168275 1.478516 2.702109 7.455441 6.213513 7.510957 4.977657 6.492033 6.620902 5.603375 3.746959 4.181936 7.887161 8.835600 6.402258 8.437633 2.436820 7.784367 0.000000 3.603256 6.902820 6.063587 2.162760 2.182685 1.123527 3.241080 2.932119 2.874481 4.299517 4.523178 4.913347 3.030835 2.776487 5.342839 4.371900 5.756306 5.380220 8.182615 0.000000 3.786149 6.797870 6.298346 2.097207 2.160541 1.107139 3.310443 2.778019 3.344389 4.142990 4.524506 4.818637 2.807378 2.725316 5.136144 4.122591 5.817392 5.136717 8.134391 1.788675 0.000000 2.087876 5.964897 4.328765 2.159532 2.980646 2.686851 2.746412 4.276995 1.119677 5.149185 3.973346 4.999645 5.113501 2.987129 6.490584 6.432627 4.575977 7.038469 6.904345 2.709907 3.748109 0.000000 2.065774 6.144617 4.345076 2.108499 3.809272 3.381603 3.295675 5.244423 1.100006 6.061856 4.483244 5.716397 6.161941 2.645182 7.475480 7.524962 4.787726 8.110055 6.914499 3.833143 4.183170 1.819726 0.000000 4.567995 2.336769 3.893311 6.118563 3.941328 5.463428 3.438114 3.470635 5.815396 2.184067 2.148860 1.093645 4.654478 7.574687 2.722035 4.902933 2.682200 4.112549 3.687453 5.994152 5.885098 5.957779 6.624910 0.000000 5.138076 7.214605 7.166591 4.062705 2.768328 2.613971 4.166499 2.197851 4.950639 3.472226 4.968964 4.669175 1.095037 4.746030 3.930082 2.155018 6.446352 3.445014 8.661275 2.472698 2.270253 4.950261 5.971796 5.621492 0.000000 4.465644 8.279190 7.221868 2.110796 4.128602 2.725718 4.765120 5.154722 3.403063 6.462873 6.159197 6.850475 5.269011 1.104952 7.579213 6.575555 7.123039 7.634642 9.411218 3.090700 2.498630 3.970187 3.631796 7.914946 4.560734 0.000000 4.296629 8.391660 7.001447 2.175039 4.239916 2.844596 4.764417 5.373958 2.898820 6.686111 6.209109 7.003873 5.560265 1.118157 7.862150 6.912098 7.089195 7.965601 9.457183 2.675968 3.198255 2.994856 3.107950 8.079638 4.846084 1.795464 0.000000 3.920903 8.007246 6.534229 2.113936 4.579732 3.422327 4.722735 5.886097 2.691030 7.040407 6.101461 7.093803 6.349522 1.104385 8.329400 7.730763 6.740399 8.632763 8.933497 3.801067 3.697111 3.333384 2.386510 8.112345 5.803121 1.784531 1.800708 0.000000 6.269849 4.790920 6.259924 7.114763 4.671900 6.023117 4.906659 3.478345 7.205425 2.182450 4.105708 2.709239 3.931720 8.440774 1.096484 3.444044 5.070566 2.168975 6.078332 6.347587 6.147828 7.245986 8.183791 2.479146 5.026557 8.552629 8.830524 9.208727 0.000000 7.128801 8.068250 8.620564 6.457246 4.680476 5.002714 5.906025 3.458036 7.230247 3.934029 6.208611 5.360206 2.162915 7.209194 3.430646 1.095913 7.669496 2.188245 9.532496 4.871430 4.616675 7.176462 8.289094 5.981144 2.475977 6.945029 7.306624 8.254705 4.344650 0.000000 7.588595 7.130409 8.282210 7.681874 5.401325 6.319695 6.203677 3.963959 8.141985 3.456633 5.905478 4.656403 3.444557 8.752133 2.168233 2.191880 7.155942 1.095036 8.496305 6.402426 6.147129 8.112010 9.204731 4.819345 4.338292 8.639234 8.993993 9.696434 2.509110 2.513846 0.000000 5.382677 2.133080 2.697651 7.746403 6.529399 7.809369 5.269525 6.841742 6.763757 5.980327 4.090466 4.572526 8.236074 9.110956 6.784123 8.800564 2.732381 8.158559 1.103660 8.362301 8.542637 6.886857 7.042224 4.100440 8.992958 9.782258 9.627614 9.207572 6.461205 9.891827 8.869024 0.000000 6.104583 2.055750 3.771723 8.310873 6.903395 8.265344 5.767654 7.001495 7.575806 5.955953 4.442621 4.587190 8.339823 9.712458 6.547518 8.738486 3.322734 7.937339 1.099458 8.957735 8.806329 7.879392 7.914288 3.877386 9.190262 10.218383 10.363788 9.848382 6.059850 9.820547 8.538636 1.817237 0.000000 5.076929 2.130385 2.667071 7.355966 6.449286 7.613370 5.139455 6.915580 6.497608 6.188006 4.107708 4.784070 8.332419 8.659918 7.109578 9.000724 2.721365 8.461828 1.103236 8.361603 8.220937 6.903975 6.628790 4.458913 9.021635 9.241618 9.348094 8.628015 6.883643 10.091340 9.231914 1.794906 1.816209 0.000000 C15H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:14,19,18,16,15,13,12,6,9,10,8,11,5,7,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1NC3CC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s1s4;s8;s7;s10s11;s8;s4;s10;s13;s2s3s11;s15s16;s2;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4101802 0.3398311 0.1891847 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= 10440 NPrTT= 53745 LenC2= 9316 LenP2D= 30357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.629461660790 -859.711184516333 -0.081722855542 -859.750565218717 -0.039380702384 -859.353741758327 0.396823460390 -859.872117322675 -0.518375564349 -859.898115804303 -0.025998481628 -859.903091234940 -0.004975430636 -859.903349287797 -0.000258052857 -859.903365580074 -0.000016292277 -859.903368543148 -0.000002963074 -859.903312323816 0.000056219332 -859.903312126665 0.000000197151 -859.903312527586 -0.000000400921 -859.903312622451 -0.000000094865 -859.903312639877 -0.000000017426 -859.903312640812 -0.000000000935 -859.903312640866 -0.000000000054 -859.903312640864 0.000000000002 -859.903312641 18 8.557740266246e+02 -4.781622882759e+03 1.678119628525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.87D+02 1.08D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.53D+02 2.87D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.17D+00 9.91D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.60D-04 1.47D-03. 75 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.40D-08 2.00D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.96D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.44D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.843 -24.433 242.312 -0.312 -5.529 90.640 459.230 -86.089 495.600 0.931 -22.924 149.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2540.700S Sat Mar 3 17:31:49 2018 -18.79467 -18.78776 -18.74817 -14.00629 -10.02004 -9.97925 -9.97246 -9.94179 -9.94014 -9.92818 -9.92724 -9.92509 -9.91952 -9.91888 -9.91416 -9.91367 -9.91150 -9.91012 -9.90916 -0.99484 -0.97647 -0.91673 -0.85531 -0.80266 -0.75565 -0.72563 -0.69078 -0.67486 -0.66092 -0.64194 -0.62546 -0.58660 -0.58060 -0.54555 -0.51969 -0.51187 -0.48024 -0.47444 -0.46371 -0.44652 -0.43415 -0.42370 -0.41315 -0.40964 -0.40319 -0.39451 -0.38901 -0.38496 -0.37773 -0.36960 -0.36658 -0.35957 -0.35657 -0.35325 -0.33820 -0.33435 -0.32003 -0.31064 -0.30126 -0.29372 -0.28555 -0.26798 -0.24970 -0.24508 -0.21464 -0.21249 -0.18663 -0.17903 -0.08727 -0.05434 -0.01798 -0.00407 0.04648 0.05415 0.06102 0.06705 0.08847 0.09475 0.10177 0.10928 0.11413 0.12469 0.12864 0.13023 0.13227 0.13662 0.15169 0.15789 0.16428 0.16836 0.17763 0.18065 0.18527 0.18957 0.19662 0.20281 0.21045 0.21571 0.22119 0.22532 0.23216 0.23641 0.24743 0.25630 0.26023 0.26131 0.26679 0.28023 0.28709 0.28762 0.29057 0.30244 0.30789 0.31711 0.32381 0.32637 0.33535 0.33655 0.34098 0.35100 0.35273 0.36608 0.37211 0.37929 0.38091 0.38636 0.39643 0.40181 0.40938 0.41420 0.42112 0.42252 0.42937 0.43969 0.44825 0.45724 0.46018 0.47427 0.48336 0.50757 0.51713 0.53887 0.54360 0.56027 0.58440 0.58722 0.59081 0.62344 0.63608 0.64291 0.67298 0.68518 0.69327 0.70657 0.72765 0.74158 0.75528 0.78279 0.79917 0.80929 0.81814 0.83166 0.84305 0.85648 0.87988 0.89074 0.89550 0.91361 0.94303 0.94849 0.96952 0.97833 0.98829 0.99231 1.01997 1.02774 1.03937 1.05059 1.05791 1.08175 1.09950 1.10672 1.12710 1.13617 1.14308 1.15695 1.17997 1.19207 1.20175 1.22625 1.24412 1.26190 1.28240 1.33678 1.40867 1.41498 1.46696 1.52259 1.67485 1.73487 1.81132 22.28144 22.46205 22.50093 22.51283 22.53920 22.55771 22.57018 22.60822 22.62142 22.64794 22.67796 22.71976 22.76520 22.76923 22.81435 31.52035 41.51468 41.56071 41.57568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.204388 -0.295929 -0.215420 -0.104049 0.128530 -0.449213 0.003965 0.237160 -0.296519 0.481715 0.172302 -0.607087 -0.387209 -0.615006 -0.449319 -0.252745 0.132347 -0.251007 -0.500960 0.200970 0.240198 0.202505 0.234099 0.281461 0.241285 0.231316 0.197106 0.229431 0.247843 0.226661 0.230922 0.238150 0.228271 0.242611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.204388 -0.295929 -0.215420 -0.104049 0.128530 -0.008044 0.003965 0.237160 0.140085 0.481715 0.172302 -0.325626 -0.145924 0.042846 -0.201476 -0.026084 0.132347 -0.020084 0.208072 0.00000 -1.11434265e+00 2.44845223e-01 1.42556047e-01 2.39843418e+02 -2.44329728e+01 2.42311875e+02 -3.11943387e-01 -5.52941861e+00 9.06400252e+01 -9.6878 -0.0005 -0.0002 0.0007 3.8606 7.4821 26.9694 53.4542 70.0729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9638 53.4469 70.0684 92.8714 104.9110 118.3009 138.3028 156.8289 169.3201 175.6687 211.8312 253.1564 282.3754 295.2953 308.9282 330.5962 344.2349 365.8172 394.9802 429.8338 455.2285 516.2640 535.5010 546.2718 560.0134 596.4201 649.2693 661.7624 693.8874 720.2611 752.6828 762.9119 799.4687 812.8587 858.3923 868.1148 875.1592 913.3084 933.6007 963.1548 967.7781 987.7140 988.7244 991.5352 1030.5889 1034.3849 1062.5420 1083.8762 1113.5444 1113.6254 1126.5170 1144.7848 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