Gaussian 09 GINC-KIMIK2107 CBGUSER 000104697 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:14,12,13,10,11,5,4,7,9,6,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:32ONNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s6;s1s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s3;s7;s7;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4562.inp" -scrdir="/scratch/" chk=000104697.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104697 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 9 32 4 6 21 5 7 22 5 15 16 17 18 8 19 20 9 23 24 10 11 25 26 12 27 13 28 14 29 14 30 31 1.4216 0.9724 1.4602 1.4468 1.0202 1.438 1.4634 1.0195 1.5195 1.0975 1.0978 1.0977 1.0978 1.4917 1.0979 1.0982 1.5204 1.0973 1.0972 1.3948 1.3949 1.0951 1.0952 1.3949 1.0869 1.3948 1.0869 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 6 5 5 7 2 2 2 5 5 15 3 3 3 4 4 17 2 2 2 8 8 19 3 3 3 9 9 23 6 6 10 1 1 1 7 7 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 32 6 21 21 7 22 22 5 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 9 23 24 23 24 24 10 11 11 7 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 107.0463 111.3053 109.1004 109.8629 111.6288 110.3007 109.6615 112.1638 109.3168 109.6723 109.1866 108.9638 107.4197 111.9959 109.7179 110.1499 108.7549 108.9606 107.128 110.9683 110.5433 110.8452 109.0829 109.2659 105.9964 110.6743 110.7488 110.5435 109.2868 108.8472 106.6352 120.0067 119.9994 119.994 108.7466 108.4227 108.4435 111.0822 111.1409 108.9281 120.0021 120.7489 119.2489 120.0066 120.7325 119.2608 120.0014 120.0094 119.9893 119.997 120.0084 119.9946 119.9989 120.0019 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 6 6 6 21 21 21 4 4 4 21 21 21 7 7 7 22 22 22 5 5 5 22 22 22 2 2 2 15 15 15 16 16 16 2 2 19 19 20 20 3 3 3 23 23 23 24 24 24 6 6 11 11 6 6 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 25 26 5 15 16 5 15 16 8 19 20 8 19 20 4 17 18 4 17 18 9 23 24 9 23 24 3 17 18 3 17 18 3 17 18 10 11 10 11 10 11 1 25 26 1 25 26 1 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 -179.9744 -59.0822 59.0498 177.2905 -61.4561 56.0734 55.8917 177.1451 -65.3254 179.5739 58.4083 -58.8237 -59.4731 179.3613 62.1293 179.5659 58.6931 -59.0016 -58.253 -179.1258 63.1795 -178.2305 60.4054 -57.5571 59.2218 -62.1423 179.8952 -179.1215 -57.6928 58.764 59.5502 -179.021 -62.5643 -57.4979 63.9308 -179.6124 -90.0111 89.9999 32.0099 -147.9791 147.4659 -32.523 179.2583 60.0159 -61.438 -58.5183 -177.7608 60.7854 57.5813 -61.6612 176.885 -179.9904 0.0988 -0.0014 -179.9122 -179.9963 -0.1006 0.0148 179.9105 -0.0112 -179.9681 179.901 -0.056 -0.0155 179.9643 -179.9127 0.067 0.0105 -179.975 179.9674 -0.0181 0.0029 179.9883 -179.9769 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6140 LenP2D= 20020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00289 0.00419 0.00537 0.00590 0.00869 0.01151 0.01276 0.01790 0.02138 0.02156 0.02157 0.02158 0.02163 0.02175 0.02222 0.02293 0.02510 0.02567 0.04438 0.04479 0.04657 0.05347 0.05575 0.05672 0.05715 0.05796 0.06191 0.07006 0.09012 0.09100 0.09239 0.10103 0.11206 0.11791 0.11877 0.12561 0.12728 0.12875 0.13509 0.14273 0.15975 0.15997 0.16002 0.16015 0.16107 0.16867 0.21842 0.21892 0.21986 0.21998 0.22020 0.22699 0.22974 0.23115 0.23606 0.25422 0.27983 0.30417 0.30663 0.33798 0.33900 0.33916 0.33925 0.33959 0.33971 0.33985 0.34131 0.34223 0.34545 0.34965 0.35211 0.35262 0.35267 0.35283 0.35404 0.36635 0.36996 0.38767 0.40153 0.42342 0.42595 0.43681 0.44356 0.44821 0.46378 0.46606 0.46725 0.48048 0.53111 RFO step: Lambda=-2.49341978D-08. 1 2 3 0.00099486 0.00000120 0.00000000 0.00000076 0.00000023 0.00000023 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 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 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 2.78255 1.86997 2.79141 2.79460 1.94593 2.79532 2.79561 1.94757 2.91077 2.09832 2.11040 2.09642 2.11007 2.88227 2.09864 2.11445 2.89578 2.10955 2.08974 2.68088 2.67794 2.09572 2.10442 2.66909 2.06975 2.67255 2.07406 2.67442 2.07167 2.67180 2.07133 2.07113 1.91109 2.00479 1.95326 1.94111 2.00294 1.93607 1.94171 1.92953 1.87944 1.98733 1.90884 1.89304 1.86351 1.92982 1.87857 1.98622 1.90770 1.89472 1.86461 1.95409 1.86633 1.97698 1.91002 1.90320 1.84915 1.92093 1.98853 1.89230 1.89582 1.89702 1.86676 2.10341 2.10481 2.07476 1.85599 1.95234 1.93241 1.90977 1.92085 1.89241 2.10343 2.06626 2.11345 2.10680 2.08607 2.09031 2.09928 2.09135 2.09255 2.09562 2.09241 2.09514 2.08643 2.09892 2.09783 -3.06043 -0.97641 1.13643 -3.08283 -0.99846 1.06417 0.96541 3.04979 -1.17077 3.05626 0.96438 -1.06603 -0.98589 -3.07776 1.17500 3.05935 0.97671 -1.08604 -1.00486 -3.08750 1.13294 -2.98872 1.16032 -0.91588 1.07837 -1.05578 -3.13198 3.13467 -1.08356 0.94427 1.06813 3.13308 -1.12227 -0.95808 1.10687 3.13471 -0.68034 2.48290 1.38576 -1.73418 -2.88206 0.28118 -3.09235 1.07925 -0.99852 -0.90429 -3.01587 1.18954 1.12089 -0.99069 -3.06846 -3.11391 0.03789 0.00640 -3.12498 3.11004 -0.03271 -0.01026 3.13018 0.00088 3.14155 3.13199 -0.01054 0.00683 3.14142 -3.13361 0.00099 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0.00076 0.00063 0.00069 0.00084 0.00071 0.00071 0.00075 0.00062 0.00062 -0.00035 -0.00044 -0.00037 -0.00025 -0.00034 -0.00027 -0.00105 -0.00099 -0.00098 -0.00116 -0.00109 -0.00109 -0.00107 -0.00101 -0.00100 -0.00049 -0.00077 -0.00031 -0.00060 -0.00040 -0.00069 -0.00069 -0.00060 -0.00058 -0.00068 -0.00059 -0.00058 -0.00070 -0.00062 -0.00060 -0.00044 -0.00066 -0.00016 -0.00037 0.00042 0.00038 0.00014 0.00010 0.00012 0.00014 0.00035 0.00036 -0.00008 0.00001 -0.00004 0.00005 -0.00006 0.00004 -0.00008 0.00003 0.00004 -0.00006 -0.00005 -0.00015 2.78250 1.86996 2.79142 2.79452 1.94592 2.79528 2.79562 1.94759 2.91072 2.09835 2.11043 2.09642 2.11013 2.88226 2.09865 2.11451 2.89575 2.10956 2.08975 2.68089 2.67791 2.09573 2.10444 2.66910 2.06974 2.67258 2.07406 2.67444 2.07166 2.67179 2.07132 2.07113 1.91113 2.00461 1.95323 1.94118 2.00285 1.93605 1.94171 1.92966 1.87952 1.98718 1.90872 1.89316 1.86344 1.92979 1.87857 1.98622 1.90782 1.89464 1.86460 1.95419 1.86641 1.97689 1.91003 1.90313 1.84910 1.92099 1.98846 1.89230 1.89589 1.89697 1.86673 2.10350 2.10476 2.07473 1.85598 1.95228 1.93249 1.90975 1.92087 1.89239 2.10345 2.06641 2.11328 2.10683 2.08610 2.09025 2.09928 2.09136 2.09255 2.09562 2.09238 2.09516 2.08642 2.09892 2.09784 -3.06307 -0.97911 1.13373 -3.08348 -0.99913 1.06337 0.96484 3.04920 -1.17148 3.05715 0.96515 -1.06522 -0.98513 -3.07713 1.17569 3.06018 0.97741 -1.08533 -1.00411 -3.08688 1.13356 -2.98907 1.15987 -0.91625 1.07812 -1.05612 -3.13225 3.13362 -1.08455 0.94329 1.06698 3.13199 -1.12335 -0.95915 1.10586 3.13371 -0.68083 2.48213 1.38545 -1.73478 -2.88246 0.28049 -3.09304 1.07864 -0.99910 -0.90497 -3.01647 1.18897 1.12019 -0.99131 -3.06906 -3.11435 0.03724 0.00624 -3.12536 3.11046 -0.03233 -0.01012 3.13028 0.00100 -3.14150 3.13233 -0.01018 0.00674 3.14143 -3.13365 0.00104 -0.00448 3.14152 3.13803 0.00084 0.00064 3.13783 -3.13404 0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.004387 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.454678e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 9 32 4 6 21 5 7 22 5 15 16 17 18 8 19 20 9 23 24 10 11 25 26 12 27 13 28 14 29 14 30 31 1.4725 0.9895 1.4771 1.4788 1.0297 1.4792 1.4794 1.0306 1.5403 1.1104 1.1168 1.1094 1.1166 1.5252 1.1106 1.1189 1.5324 1.1163 1.1058 1.4187 1.4171 1.109 1.1136 1.4124 1.0953 1.4143 1.0975 1.4152 1.0963 1.4139 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 6 5 5 7 2 2 2 5 5 15 3 3 3 4 4 17 2 2 2 8 8 19 3 3 3 9 9 23 6 6 10 1 1 1 7 7 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 32 6 21 21 7 22 22 5 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 9 23 24 23 24 24 10 11 11 7 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 109.4974 114.866 111.9133 111.2173 114.7599 110.9285 111.2516 110.5538 107.6839 113.8656 109.3682 108.4634 106.7715 110.5706 107.6339 113.8019 109.3032 108.5597 106.8344 111.9609 106.9329 113.2726 109.436 109.0455 105.9485 110.061 113.9342 108.4207 108.6226 108.6912 106.9572 120.5166 120.5968 118.8752 106.3405 111.8608 110.7187 109.4219 110.0565 108.4269 120.5178 118.3878 121.0918 120.7109 119.5229 119.7661 120.2799 119.8256 119.8945 120.0702 119.886 120.0425 119.5436 120.2592 120.1968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 6 6 6 21 21 21 4 4 4 21 21 21 7 7 7 22 22 22 5 5 5 22 22 22 2 2 2 15 15 15 16 16 16 2 2 19 19 20 20 3 3 3 23 23 23 24 24 24 6 6 11 11 6 6 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 25 26 5 15 16 5 15 16 8 19 20 8 19 20 4 17 18 4 17 18 9 23 24 9 23 24 3 17 18 3 17 18 3 17 18 10 11 10 11 10 11 1 25 26 1 25 26 1 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 -175.35 -55.9439 65.1128 -176.6332 -57.2073 60.9726 55.3141 174.74 -67.0801 175.1105 55.2552 -61.0792 -56.4876 -176.3429 67.3227 175.2876 55.9613 -62.2253 -57.5744 -176.9007 64.9127 -171.2408 66.4813 -52.476 61.7862 -60.4917 -179.449 179.6036 -62.0835 54.1029 61.1996 179.5125 -64.3012 -54.8939 63.419 179.6054 -38.9807 142.2597 79.3983 -99.3613 -165.13 16.1104 -177.1787 61.8363 -57.211 -51.8119 -172.7969 68.1558 64.2224 -56.7626 -175.8098 -178.4139 2.171 0.3668 -179.0483 178.1921 -1.8743 -0.5876 179.346 0.0505 -180.0027 179.4495 -0.6036 0.3911 179.9901 -179.5423 0.0567 -0.2531 179.9934 179.8001 0.0466 0.0341 179.7878 -179.5643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,4,7,9,6,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:32ONNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s6;s1s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s3;s7;s7;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.263542 0.000000 3.686741 3.744088 0.000000 6.109336 1.460174 2.452175 0.000000 4.791450 2.472825 1.437964 1.519455 0.000000 8.492254 1.446759 4.851398 2.400069 3.759644 0.000000 2.391991 4.872809 1.463386 3.762022 2.400102 6.122975 0.000000 9.683442 2.421325 6.135026 3.726407 4.893621 1.491690 7.293262 0.000000 1.421557 6.171712 2.454406 4.905453 3.743422 7.303787 1.520387 8.577802 0.000000 10.371349 3.257636 6.883381 4.544009 5.626647 2.500323 7.991344 1.394796 9.300379 0.000000 10.305094 3.257544 6.859875 4.549291 5.602308 2.500348 7.948514 1.394933 9.249655 2.415902 0.000000 11.566544 4.484419 8.157303 5.849722 6.841660 3.782135 9.193335 2.415966 10.554207 1.394892 2.789625 0.000000 11.506987 4.484244 8.137334 5.853723 6.821504 3.782136 9.155955 2.416070 10.509373 2.789749 1.394812 2.415968 0.000000 12.091599 4.985772 8.715428 6.405314 7.365097 4.281483 9.721191 2.789793 11.106997 2.416012 2.415904 1.394859 1.394876 0.000000 6.309431 2.096839 2.702121 1.097470 2.146918 2.659422 4.065087 4.033751 5.041539 4.618166 5.078398 5.991820 6.353245 6.739428 0.000000 6.269625 2.101573 2.683134 1.097826 2.144326 2.622595 4.046648 4.016738 5.001606 5.048415 4.627120 6.333589 6.003086 6.737177 1.769475 0.000000 4.912297 2.697896 2.082708 2.141519 1.097662 4.028684 2.639909 4.991531 4.036918 5.855814 5.443857 6.955958 6.612711 7.287211 3.048858 2.485730 0.000000 4.943432 2.709394 2.088164 2.144251 1.097780 4.065428 2.648975 5.022586 4.064883 5.508733 5.849398 6.667388 6.951340 7.310326 2.482735 3.049180 1.766280 0.000000 8.668191 2.100795 5.005001 2.650284 4.081608 1.097919 6.344055 2.121661 7.421493 2.627412 3.339798 3.994695 4.495419 4.755051 2.435378 2.955773 4.600046 4.294697 0.000000 8.612799 2.104706 4.982998 2.658226 4.060221 1.098162 6.307347 2.124170 7.376735 3.339961 2.632914 4.496521 3.999452 4.758054 3.027936 2.402860 4.220802 4.613951 1.753827 0.000000 7.295403 1.020177 3.978317 2.036605 2.644210 2.033923 4.942720 2.630381 6.302192 3.633625 3.034634 4.666638 4.216870 4.905772 2.940938 2.418049 2.432843 2.969028 2.949056 2.413249 0.000000 3.956799 4.015216 1.019485 2.656076 2.030843 4.975409 2.045674 6.319281 2.652924 6.940377 7.201808 8.266547 8.487106 8.959152 2.471135 2.974934 2.938028 2.407343 4.902375 5.169403 4.473133 0.000000 2.627314 5.041660 2.117399 4.091752 2.675749 6.358647 1.097318 7.427623 2.148903 7.956101 8.172892 9.113434 9.303115 9.730257 4.283420 4.622858 3.018661 2.451510 6.523108 6.717988 5.170099 2.423363 0.000000 2.613130 5.003739 2.114784 4.069276 2.650642 6.307367 1.097224 7.372652 2.143196 8.164213 7.852386 9.287393 9.014307 9.672457 4.619317 4.258931 2.413836 2.989760 6.704225 6.431350 4.846211 2.958469 1.759934 0.000000 2.050405 6.364024 2.725801 5.046338 4.056306 7.391309 2.169974 8.713391 1.095149 9.563159 9.288556 10.832243 10.590442 11.299936 5.255899 4.900539 4.237454 4.622437 7.552808 7.300489 6.439270 3.021973 3.068494 2.502480 0.000000 2.050668 6.406910 2.737768 5.077960 4.082918 7.449937 2.170709 8.774243 1.095151 9.397458 9.577558 10.694746 10.853196 11.362951 4.973966 5.237527 4.621163 4.298075 7.405590 7.571974 6.700822 2.505796 2.504351 3.064618 1.782359 0.000000 10.115252 3.347527 6.664728 4.435306 5.495857 2.720114 7.776072 2.162638 9.032757 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2.694631 5.123045 4.050929 5.314002 6.256443 6.554982 7.344351 7.477663 3.092567 2.517264 0.000000 5.169713 2.673125 2.183591 2.171229 1.116603 4.059353 2.840588 4.970762 4.279871 4.862170 6.311060 6.126435 7.333540 7.258740 2.526197 3.089483 1.787460 0.000000 8.753410 2.092118 5.042156 2.678600 4.082219 1.110554 6.418429 2.164931 7.470554 2.993068 3.137526 4.274327 4.378404 4.840494 2.413847 3.103463 4.649905 4.219489 0.000000 8.887986 2.178649 5.229028 2.825317 4.255743 1.118919 6.584598 2.166127 7.594205 3.453537 2.635970 4.616721 4.044326 4.857063 3.133050 2.710253 4.458038 4.725155 1.779940 0.000000 7.430407 1.029740 4.062754 2.092290 2.682407 2.085562 5.073424 2.699750 6.389858 3.062581 3.779806 4.290277 4.833166 5.046312 2.979792 2.558723 2.512423 2.930261 2.969205 2.545152 0.000000 4.023733 4.055223 1.030612 2.687531 2.083115 5.078403 2.087098 6.417445 2.710137 6.715812 7.619469 8.098166 8.865182 9.079357 2.508351 2.959208 2.973927 2.533215 4.921137 5.381124 4.556285 0.000000 2.563548 5.281995 2.185104 4.297436 2.874559 6.638381 1.116324 7.699010 2.164924 7.635630 8.996317 8.872007 10.071001 10.019546 4.492311 4.755061 3.184993 2.777549 6.708729 7.102532 5.428531 2.512969 0.000000 2.664815 5.041653 2.108394 4.086926 2.680039 6.416467 1.105842 7.488278 2.158051 7.609678 8.643923 8.838839 9.747969 9.839062 4.655814 4.226515 2.406648 3.098086 6.734384 6.666541 4.918369 2.981488 1.785820 0.000000 2.148053 6.321978 2.730263 4.992343 4.064832 7.431978 2.169857 8.769287 1.109008 9.173495 9.822954 10.516336 11.091250 11.409286 5.262957 4.731846 4.157913 4.759963 7.545761 7.439020 6.424003 3.089947 3.083067 2.465285 0.000000 2.137403 6.439206 2.704760 5.069295 4.140188 7.526760 2.181462 8.868606 1.113609 9.134311 10.047146 10.492252 11.299297 11.504196 4.997786 5.097360 4.627228 4.525148 7.408732 7.723841 6.767448 2.505584 2.558566 3.086125 1.802992 0.000000 9.177959 2.620569 5.871939 3.907016 4.486133 2.736741 6.820073 2.165566 8.227628 1.095266 3.426845 2.189128 3.919698 3.451193 4.083206 4.778889 4.730407 4.014961 3.034476 3.790065 2.850364 6.017256 6.758630 6.896486 8.547002 8.384533 0.000000 11.167826 4.041096 7.535302 5.091190 6.417157 2.757832 8.831554 2.178447 9.921298 3.437090 1.097543 3.917851 2.178516 3.442695 5.363699 5.062055 6.476643 6.711101 3.301486 2.380843 4.120122 7.711416 9.279927 8.813933 9.762936 10.085960 4.331394 0.000000 11.501961 4.964659 8.336551 6.360442 6.908585 4.731722 9.187979 3.448894 10.645224 2.176464 3.916603 1.096279 3.438527 2.179747 6.572098 7.130863 6.977727 6.393836 5.081588 5.583199 4.925992 8.528590 9.058928 9.146675 10.967214 10.855868 2.523327 5.014117 0.000000 13.137164 5.833073 9.572588 7.139732 8.286548 4.733633 10.758630 3.450775 11.993639 3.920678 2.178615 3.439572 1.096099 2.179942 7.426376 7.311119 8.255024 8.350601 5.235551 4.725771 5.747916 9.788990 11.063062 10.660147 11.928527 12.208775 5.015729 2.505303 4.346812 0.000000 13.289042 6.187643 9.907898 7.640513 8.490224 5.467325 10.915304 3.942416 12.308901 3.445880 3.444255 2.183426 2.181509 1.095992 7.905631 8.137250 8.465046 8.232891 5.913440 5.932073 6.064896 10.130968 10.979012 10.807727 12.449925 12.543454 4.360072 4.348687 2.513922 2.513867 0.000000 0.989544 8.191834 4.472938 6.942738 5.740822 9.430215 3.279770 10.681249 2.029773 10.863297 11.846113 12.154094 13.043994 13.189109 7.122816 6.912385 5.828184 6.081473 9.493551 9.595121 8.275710 4.681909 3.506903 3.546444 2.400713 2.441886 10.087329 11.906754 12.441106 13.948653 14.188646 0.000000 2.9658955 0.1526915 0.1475701 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6092 LenP2D= 19828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.06D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.543550559234 -613.626826155527 -0.083275596293 -613.808052671647 -0.181226516120 -613.814116658647 -0.006063987000 -613.817389845262 -0.003273186615 -613.817525998577 -0.000136153315 -613.817538047276 -0.000012048699 -613.817540591461 -0.000002544185 -613.817422215819 0.000118375642 -613.817422441846 -0.000000226027 -613.817422417694 0.000000024152 -613.817422460574 -0.000000042880 -613.817422462896 -0.000000002322 -613.817422462914 -0.000000000019 -613.817422462944 -0.000000000030 -613.817422463 15 6.117158392049e+02 -3.063309585164e+03 1.021055611265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 2818572288 MDV= 2697144607 LenX= 2697144607 LenY= 2697113190 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58857866e-01 1.85301885e-01 7.03075850e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010915701 -0.005416322 -0.029960095 0.011183015 0.009527222 -0.013388193 0.014927537 -0.010114600 0.012992389 0.004837978 -0.000667882 0.001476011 -0.016561130 0.000513505 -0.006344657 -0.008772448 0.002539036 0.008682387 0.007608849 -0.000418137 0.003849100 0.006787620 0.002137352 0.007084903 -0.009780995 -0.000782661 0.010217807 -0.002152527 0.009478086 -0.003044248 -0.000610322 -0.008626608 0.000876621 -0.004412982 0.009745366 -0.004493707 -0.005219815 -0.011098141 -0.001933356 -0.011901097 -0.002092911 -0.005763401 -0.001122335 0.006955218 0.003057070 0.006831564 -0.005767666 0.012075677 0.001277517 -0.006848704 -0.002884584 -0.007186688 0.005819116 -0.012388737 0.004161312 0.006054672 0.000152705 -0.000041967 -0.008445692 0.012709450 -0.003027256 -0.006305140 -0.008748530 0.000986458 0.007592881 0.007042806 0.003280890 0.007148901 -0.011824672 -0.001723836 -0.005820542 0.000257972 -0.007974666 -0.004514603 0.010627727 -0.005430453 0.011476772 0.008608606 0.004741103 0.004527521 0.001323301 0.004272837 -0.004568949 0.004206522 -0.003323349 0.005386396 -0.002457962 -0.003175177 -0.006093522 -0.000438073 -0.006218311 -0.000708525 -0.002831073 0.016822971 -0.000611439 0.001260232 0.029960095 0.007743032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.834524985695 -613.834566887693 -0.000041901998 -613.834566989128 -0.000000101435 -613.834567042878 -0.000000053751 -613.834567062108 -0.000000019229 -613.834567062934 -0.000000000826 -613.834567062991 -0.000000000058 -613.834567063012 -0.000000000021 -613.834567063 8 6.106670665504e+02 -3.036508170404e+03 1.008410840396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 2818572288 MDV= 2697144607 LenX= 2697144607 LenY= 2697113190 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= 15576 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 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 -18.757029 -13.980394 -13.980112 -9.940925 -9.923102 -9.917132 -9.916841 -9.914396 -9.908999 -9.902200 -9.901003 -9.900610 -9.900447 -9.894959 -0.922023 -0.829368 -0.813967 -0.768347 -0.695576 -0.672976 -0.667229 -0.630489 -0.586949 -0.546619 -0.542004 -0.536562 -0.518992 -0.459409 -0.457678 -0.436753 -0.429778 -0.413247 -0.405558 -0.397466 -0.392207 -0.369682 -0.367740 -0.366629 -0.359988 -0.344131 -0.337132 -0.320181 -0.312995 -0.307367 -0.301464 -0.292115 -0.289657 -0.274322 -0.220471 -0.215882 -0.215259 -0.172366 -0.164376 -0.033222 -0.032476 0.032047 0.064019 0.076682 0.093403 0.102057 0.103646 0.109447 0.115327 0.124953 0.133624 0.136561 0.136977 0.146656 0.151486 0.160489 0.165952 0.171690 0.172546 0.179422 0.186245 0.193683 0.199179 0.204837 0.210609 0.218780 0.231257 0.234566 0.240498 0.246663 0.266786 0.273792 0.282973 0.287474 0.291310 0.297371 0.300652 0.314605 0.322297 0.341167 0.344016 0.352047 0.357578 0.362678 0.366620 0.374875 0.378955 0.380004 0.397350 0.408145 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85950 0.94510 0.91800 0.96617 1.34507 1.12078 0.20799 0.53532 0.43016 1.15935 0.83102 0.83316 0.75657 0.89684 1.17262 0.97622 0.09741 0.37986 0.20201 1.15935 0.83104 0.83247 0.75965 0.89606 1.16308 0.98393 0.10138 0.35964 0.21745 1.17433 0.81424 0.73154 0.62363 0.80409 0.93917 0.88464 0.03521 0.23433 0.12851 1.17434 0.81423 0.73187 0.62271 0.80110 0.94092 0.88348 0.03890 0.23581 0.12909 1.17430 0.81420 0.72920 0.67443 0.83232 0.94404 0.86672 0.05342 0.26044 0.13319 1.17433 0.81427 0.73522 0.60260 0.81915 0.95035 0.86387 0.01864 0.25484 0.11096 1.17442 0.81398 0.75667 0.40714 0.89198 0.83725 0.84629 -0.11305 -0.02306 -0.01557 1.17444 0.81421 0.74570 0.61269 0.78993 0.95240 0.82999 0.07484 0.20950 0.11900 1.17439 0.81403 0.75217 0.55831 0.92590 0.83714 0.84754 0.13186 0.20279 0.13741 1.17440 0.81407 0.75151 0.55147 0.90487 0.84754 0.85784 0.08326 0.22231 0.23284 1.17442 0.81414 0.75536 0.51951 0.90262 0.84111 0.85850 -0.02194 0.18009 0.19943 1.17442 0.81415 0.75563 0.51716 0.91431 0.84151 0.84611 0.10511 0.15956 0.09416 1.17442 0.81418 0.75538 0.52859 0.92011 0.83270 0.84887 0.13056 0.11088 0.12795 0.51562 0.28986 0.51169 0.28440 0.51575 0.28544 0.51154 0.28253 0.51227 0.26553 0.51349 0.29088 0.50510 0.24420 0.50733 0.25360 0.51149 0.28311 0.51464 0.26207 0.51419 0.27632 0.51562 0.30718 0.51216 0.21715 0.51646 0.25226 0.51635 0.26006 0.51640 0.25997 0.51613 0.25762 0.49037 0.16356 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460462 -0.305075 -0.304050 -0.369689 -0.372457 -0.482273 -0.344238 0.423939 -0.322695 -0.381523 -0.440099 -0.223253 -0.222134 -0.243648 0.194520 0.203908 0.198806 0.205935 0.222194 0.195630 0.250706 0.239065 0.205397 0.223291 0.209491 0.177201 0.270690 0.231277 0.223598 0.223632 0.226248 0.346069 0.00000 2.89245149e-01 -1.59016091e-01 6.94266193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7352 -0.4042 1.7646 1.9539 -74.7073 -84.6261 -85.5809 1.7333 12.0600 -0.3560 6.9308 -2.9879 -3.9428 1.7333 12.0600 -0.3560 52.0576 -4.4226 0.1572 -11.3695 -27.4423 65.9115 -29.9001 1.8599 0.9352 27.1360 -6780.0913 -273.9425 -433.2032 -210.4873 680.7635 -147.9132 64.2168 62.4638 67.0047 -1486.3496 -1597.6705 -101.9461 17.2933 14.4455 -58.8415 0 -613.8345671 8.57E-9 1.407E-5 5.1528566,-2.2214634,-2.9313932,1.2886963,8.9663041,-0.2646494 C01 [X(C11H18N2O1)] 0.2892451 -0.1590161 0.6942662 @ -0.000010817 -0.000045621 0.000020351 -0.000032083 -0.000010030 0.000018395 -0.000024486 -0.000000444 -0.000008738 0.000010872 0.000012115 -0.000021735 0.000026894 -0.000012539 0.000026009 0.000042166 0.000023132 -0.000043309 0.000012878 -0.000003680 0.000016234 -0.000017907 0.000006447 0.000010385 0.000015304 0.000016666 -0.000038078 0.000015788 -0.000019472 0.000005504 0.000024281 0.000016667 0.000008267 -0.000000606 0.000006099 -0.000012944 -0.000008222 -0.000005563 -0.000014152 -0.000008192 0.000003014 0.000010244 0.000010419 -0.000001731 0.000006092 -0.000010182 -0.000005684 0.000004096 0.000002266 0.000000982 0.000002277 -0.000009655 0.000004011 -0.000011955 -0.000012545 -0.000004118 0.000006087 0.000002196 -0.000008794 0.000011428 0.000003936 -0.000004348 0.000002620 0.000000651 -0.000001563 0.000002342 -0.000006668 0.000002683 -0.000003371 0.000002997 0.000001448 -0.000004022 -0.000006706 -0.000005787 0.000000740 0.000002109 -0.000003148 0.000008717 -0.000015238 0.000016105 -0.000000268 -0.000007950 0.000000167 0.000002696 0.000000408 -0.000005282 -0.000004558 0.000001076 0.000003003 0.000005411 0.000000195 -0.000000006 -0.000001714 -0.000003176 0.000025273 -0.000003054 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,4,7,9,6,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:32ONNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s6;s1s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s3;s7;s7;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000104697 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,12,13,10,11,5,4,7,9,6,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:32ONNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s6;s1s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s3;s7;s7;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22652.inp" -scrdir="/scratch/" chk=000104697-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104697 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000037 0.098533 0.030682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.5956577720 176 408 176 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,4,7,9,6,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:32ONNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s6;s1s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s3;s7;s7;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.368172 0.000000 3.724575 3.783034 0.000000 6.184340 1.477149 2.482293 0.000000 4.895060 2.480354 1.479221 1.540311 0.000000 8.657810 1.478840 4.971012 2.491197 3.835677 0.000000 2.405405 4.969548 1.479374 3.836073 2.491917 6.282562 0.000000 9.855209 2.490047 6.253535 3.834817 4.961638 1.525229 7.453503 0.000000 1.472463 6.227989 2.468191 4.933156 3.819188 7.423659 1.532381 8.709741 0.000000 9.974331 2.932777 6.545929 4.347904 5.155231 2.556639 7.585248 1.418658 8.959470 0.000000 11.049496 3.721910 7.433995 4.979788 6.190181 2.556323 8.666646 1.417103 9.868930 2.441806 0.000000 11.243654 4.307877 7.903739 5.745562 6.484027 3.856637 8.875705 2.458159 10.287613 1.412419 2.820332 0.000000 12.211648 4.883362 8.657289 6.240897 7.337828 3.859338 9.820032 2.460764 11.092514 2.824598 1.414254 2.444422 0.000000 12.304043 5.123298 8.867375 6.566438 7.467984 4.371362 9.917135 2.846424 11.285474 2.452276 2.450083 1.415246 1.413858 0.000000 6.410299 2.100330 2.741189 1.110382 2.177138 2.705073 4.152497 4.088186 5.105620 4.571690 5.254273 5.980460 6.519828 6.830195 0.000000 6.251518 2.182662 2.679335 1.116773 2.170093 2.832001 4.055646 4.264049 4.920341 5.040041 5.181387 6.408675 6.523769 7.052852 1.787673 0.000000 4.967371 2.745359 2.100726 2.175550 1.109378 4.148884 2.694631 5.123045 4.050928 5.314003 6.256443 6.554981 7.344352 7.477664 3.092567 2.517265 0.000000 5.169712 2.673126 2.183591 2.171229 1.116603 4.059354 2.840587 4.970762 4.279870 4.862170 6.311060 6.126435 7.333541 7.258741 2.526197 3.089483 1.787459 0.000000 8.753410 2.092118 5.042155 2.678600 4.082218 1.110554 6.418428 2.164930 7.470554 2.993069 3.137526 4.274327 4.378404 4.840494 2.413846 3.103462 4.649905 4.219488 0.000000 8.887986 2.178649 5.229028 2.825317 4.255743 1.118919 6.584598 2.166126 7.594204 3.453537 2.635969 4.616722 4.044327 4.857063 3.133049 2.710252 4.458038 4.725155 1.779940 0.000000 7.430407 1.029740 4.062755 2.092290 2.682407 2.085563 5.073424 2.699750 6.389858 3.062581 3.779806 4.290276 4.833167 5.046312 2.979792 2.558723 2.512423 2.930261 2.969205 2.545152 0.000000 4.023734 4.055224 1.030612 2.687530 2.083115 5.078403 2.087099 6.417444 2.710137 6.715812 7.619469 8.098165 8.865182 9.079357 2.508351 2.959208 2.973927 2.533215 4.921136 5.381123 4.556284 0.000000 2.563548 5.281995 2.185104 4.297435 2.874558 6.638381 1.116324 7.699009 2.164925 7.635630 8.996316 8.872006 10.071001 10.019546 4.492311 4.755061 3.184992 2.777548 6.708728 7.102531 5.428530 2.512969 0.000000 2.664815 5.041653 2.108394 4.086925 2.680039 6.416468 1.105841 7.488278 2.158051 7.609678 8.643922 8.838839 9.747969 9.839062 4.655814 4.226516 2.406648 3.098086 6.734383 6.666540 4.918369 2.981489 1.785820 0.000000 2.148053 6.321978 2.730263 4.992343 4.064832 7.431979 2.169858 8.769287 1.109008 9.173495 9.822954 10.516336 11.091250 11.409287 5.262957 4.731847 4.157913 4.759963 7.545760 7.439020 6.424003 3.089948 3.083068 2.465285 0.000000 2.137404 6.439207 2.704760 5.069295 4.140189 7.526760 2.181463 8.868606 1.113609 9.134312 10.047146 10.492252 11.299297 11.504197 4.997786 5.097361 4.627228 4.525148 7.408732 7.723842 6.767448 2.505585 2.558567 3.086125 1.802991 0.000000 9.177959 2.620568 5.871939 3.907016 4.486132 2.736742 6.820073 2.165567 8.227628 1.095267 3.426846 2.189128 3.919699 3.451194 4.083206 4.778889 4.730407 4.014961 3.034476 3.790065 2.850364 6.017255 6.758630 6.896486 8.547002 8.384533 0.000000 11.167826 4.041096 7.535303 5.091190 6.417157 2.757832 8.831554 2.178447 9.921298 3.437090 1.097543 3.917852 2.178517 3.442695 5.363699 5.062055 6.476644 6.711102 3.301487 2.380843 4.120123 7.711416 9.279927 8.813934 9.762936 10.085960 4.331395 0.000000 11.501962 4.964659 8.336552 6.360443 6.908586 4.731722 9.187980 3.448895 10.645224 2.176464 3.916603 1.096279 3.438527 2.179748 6.572098 7.130863 6.977727 6.393837 5.081589 5.583199 4.925992 8.528590 9.058928 9.146676 10.967215 10.855869 2.523328 5.014118 0.000000 13.137164 5.833072 9.572588 7.139732 8.286547 4.733632 10.758630 3.450776 11.993639 3.920677 2.178615 3.439573 1.096098 2.179942 7.426375 7.311118 8.255024 8.350601 5.235551 4.725770 5.747916 9.788990 11.063061 10.660146 11.928527 12.208776 5.015730 2.505302 4.346812 0.000000 13.289042 6.187643 9.907899 7.640514 8.490224 5.467325 10.915304 3.942417 12.308901 3.445880 3.444255 2.183427 2.181509 1.095992 7.905631 8.137250 8.465046 8.232891 5.913440 5.932073 6.064896 10.130968 10.979012 10.807727 12.449926 12.543454 4.360072 4.348687 2.513922 2.513868 0.000000 0.989544 8.191834 4.472938 6.942738 5.740823 9.430215 3.279771 10.681249 2.029774 10.863297 11.846113 12.154094 13.043995 13.189110 7.122817 6.912386 5.828184 6.081473 9.493551 9.595122 8.275710 4.681909 3.506904 3.546444 2.400713 2.441885 10.087329 11.906754 12.441107 13.948654 14.188647 0.000000 C11H18N2O 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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,4,7,9,6,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:32ONNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s6;s1s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s2;s3;s7;s7;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9658946 0.1526915 0.1475701 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= 7260 NPrTT= 36394 LenC2= 6092 LenP2D= 19828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.06D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.587460635076 -613.659395193008 -0.071934557931 -613.823485125280 -0.164089932272 -613.830472925801 -0.006987800521 -613.834298823499 -0.003825897698 -613.834494364628 -0.000195541129 -613.834506236916 -0.000011872288 -613.834509742617 -0.000003505702 -613.834542441849 -0.000032699232 -613.834542541512 -0.000000099663 -613.834542537008 0.000000004504 -613.834542561865 -0.000000024857 -613.834542564098 -0.000000002233 -613.834542564142 -0.000000000044 -613.834542564145 -0.000000000003 -613.834542564 15 6.106672075781e+02 -3.036508444148e+03 1.008411036234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095632. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 2.23D+02 7.65D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 6.50D+01 2.20D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.90D-01 6.04D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 2.70D-05 6.27D-04. 47 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 9.39D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 3.97D-13 5.05D-08. 2 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.36D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.765 -5.210 128.166 10.503 4.159 87.446 268.593 -7.693 243.949 26.484 13.991 146.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1180S Fri Aug 4 23:25:14 2017 -18.75702 -13.98039 -13.98012 -9.94092 -9.92310 -9.91714 -9.91684 -9.91439 -9.90899 -9.90219 -9.90100 -9.90060 -9.90044 -9.89495 -0.92202 -0.82937 -0.81397 -0.76835 -0.69557 -0.67297 -0.66722 -0.63049 -0.58695 -0.54662 -0.54200 -0.53656 -0.51899 -0.45941 -0.45768 -0.43675 -0.42978 -0.41325 -0.40556 -0.39746 -0.39220 -0.36968 -0.36774 -0.36663 -0.35999 -0.34413 -0.33713 -0.32018 -0.31299 -0.30736 -0.30147 -0.29211 -0.28965 -0.27432 -0.22046 -0.21588 -0.21526 -0.17237 -0.16438 -0.03321 -0.03247 0.03205 0.06402 0.07668 0.09341 0.10206 0.10365 0.10945 0.11533 0.12496 0.13362 0.13657 0.13698 0.14666 0.15149 0.16048 0.16595 0.17169 0.17255 0.17943 0.18625 0.19369 0.19918 0.20484 0.21061 0.21879 0.23128 0.23457 0.24050 0.24666 0.26679 0.27385 0.28297 0.28749 0.29135 0.29740 0.30066 0.31462 0.32230 0.34118 0.34403 0.35205 0.35758 0.36266 0.36662 0.37488 0.37897 0.38000 0.39736 0.40821 0.41596 0.42071 0.43008 0.44123 0.44741 0.46953 0.48229 0.49151 0.49478 0.50426 0.52420 0.57619 0.60439 0.61013 0.62534 0.63642 0.65424 0.66776 0.67888 0.71720 0.72846 0.75914 0.78143 0.80801 0.81863 0.84121 0.86420 0.88777 0.90063 0.91222 0.92054 0.93699 0.95890 0.96348 0.98477 0.99166 1.00218 1.02432 1.03286 1.04656 1.05579 1.07177 1.08453 1.10531 1.12728 1.14665 1.14941 1.16505 1.18709 1.22625 1.24427 1.27073 1.32175 1.32993 1.47922 1.49588 1.58544 1.64628 22.32570 22.49644 22.53459 22.55719 22.56025 22.60602 22.62098 22.64113 22.66768 22.68595 22.78159 31.50651 31.50914 41.47534 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460477 -0.305113 -0.303981 -0.369714 -0.372515 -0.482164 -0.344342 0.424035 -0.322603 -0.381528 -0.440175 -0.223314 -0.222167 -0.243615 0.194525 0.203927 0.198820 0.205966 0.222147 0.195614 0.250711 0.239051 0.205413 0.223304 0.209470 0.177178 0.270693 0.231298 0.223625 0.223644 0.226218 0.346067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.114410 -0.054402 -0.064930 0.028739 0.032270 -0.064403 0.084375 0.424035 0.064044 -0.110835 -0.208877 0.000311 0.001478 -0.017396 0.00000 2.73825757e-01 -6.91144800e-01 1.95985633e-01 1.89764927e+02 -5.21035468e+00 1.28166089e+02 1.05033774e+01 4.15884082e+00 8.74459283e+01 -6.6792 -2.9349 -0.0006 -0.0006 -0.0004 8.2373 19.2043 35.4049 39.8159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0443 35.3649 39.6440 49.9467 87.1705 103.5959 107.3142 141.1590 163.8967 194.1049 205.8886 257.4917 261.1449 330.8430 383.0106 405.5544 444.8865 480.7323 518.6945 599.2898 616.7543 687.5092 698.5011 708.2038 748.1093 807.2756 813.5432 832.2283 858.5377 914.3194 964.3931 973.7288 981.0167 989.6163 996.2825 1005.4901 1020.7795 1025.4221 1037.1161 1073.7992 1078.9931 1081.6371 1141.0001 1142.6255 1155.4896 1160.9986 1169.5970 1180.2447 1207.2252 1212.7295 1231.6700 1241.5378 1269.2583 1276.3610 1288.7353 1312.7759 1332.9971 1358.7544 1383.5695 1395.2853 1419.2539 1439.9056 1448.3114 1460.9678 1475.4775 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