Gaussian 09 GINC-KIMIK2066 CBGUSER 000096573 EM64L-G09RevD.01 29-Jun-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 154.1051 0 1 AuxInfo=1/0/N:12,11,6,7,8,9,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,12.1/rA:29O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s1s4s5;s2;s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5792.inp" -scrdir="/scratch/" chk=000096573.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096573 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 5 11 21 8 9 22 10 25 26 6 7 10 8 13 14 9 15 16 17 18 19 20 12 23 24 27 28 29 1.2285 1.45 1.4538 1.0198 1.4638 1.464 1.0203 1.375 1.0146 1.0146 1.5339 1.5349 1.5058 1.5305 1.0963 1.0998 1.5306 1.0994 1.0965 1.0957 1.0966 1.0953 1.0962 1.5154 1.0941 1.0946 1.0955 1.0956 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 8 8 9 10 10 25 2 2 2 6 6 7 5 5 5 8 8 13 5 5 5 9 9 15 3 3 3 6 6 17 3 3 3 7 7 19 1 1 4 2 2 2 12 12 23 11 11 11 27 27 28 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 21 21 9 22 22 25 26 26 6 7 10 7 10 10 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 4 5 5 12 23 24 23 24 24 27 28 29 28 29 29 110.6693 110.4252 109.719 110.8651 108.8799 108.8879 120.7569 122.7693 116.4168 109.2071 109.6269 106.0343 110.7808 110.6911 110.3803 112.1028 112.7175 109.4589 108.7662 107.7595 105.7284 112.0636 110.0378 113.1073 108.1666 106.3929 106.7942 111.8959 108.6229 109.9177 109.2287 110.62 106.3796 111.8449 109.7207 108.3581 111.8167 108.9476 105.919 124.1065 122.1048 113.7823 109.7275 112.5487 113.4978 105.8093 106.6822 108.1328 111.2465 111.413 110.3069 108.2079 107.7861 107.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 21 21 21 5 5 5 21 21 21 9 9 9 22 22 22 8 8 8 22 22 22 25 25 26 26 2 2 2 7 7 7 10 10 10 2 2 2 6 6 6 10 10 10 2 2 6 6 7 7 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 23 23 23 24 24 24 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 7 10 6 7 10 12 23 24 12 23 24 6 17 18 6 17 18 7 19 20 7 19 20 1 5 1 5 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 4 1 4 1 4 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 27 28 29 27 28 29 27 28 29 -178.8642 59.5942 -59.5616 59.4473 -62.0943 178.7499 178.9326 -63.5336 59.6945 -58.9642 58.5696 -178.2024 -59.2206 -179.884 64.1003 60.5472 -60.1162 -176.1319 59.2812 -65.4018 179.3878 -60.4819 174.8351 59.6248 0.9336 -179.9718 -176.2231 2.8715 -169.5667 67.3091 -50.0521 -48.7265 -171.8507 70.788 74.0586 -49.0656 -166.4269 169.3828 48.9903 -70.3502 48.7917 -71.6008 169.0587 -74.1735 165.434 46.0935 120.7981 -58.3168 -120.8785 60.0065 2.139 -176.9759 54.4509 174.7615 -68.4724 179.7755 -59.9139 56.8522 -66.0543 54.2562 171.0223 -54.5659 68.9428 -174.3269 66.908 -169.5833 -52.853 -178.6664 -55.1577 61.5726 -60.4954 60.3408 179.9443 177.8412 -61.3226 58.2809 62.8474 -176.3164 -56.7129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5479 LenP2D= 19078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.84D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00557 0.00570 0.00668 0.00904 0.00980 0.01076 0.01625 0.02042 0.02196 0.02288 0.02425 0.03727 0.03972 0.04132 0.04288 0.04570 0.04950 0.04992 0.05131 0.05649 0.05682 0.05687 0.05841 0.05959 0.06688 0.07052 0.08184 0.08397 0.08480 0.08849 0.09088 0.09399 0.09589 0.09627 0.12044 0.12281 0.12630 0.12703 0.14015 0.14687 0.15957 0.16001 0.16045 0.16093 0.16756 0.17647 0.21363 0.21989 0.25330 0.26082 0.27705 0.28079 0.28553 0.29333 0.30809 0.31326 0.33083 0.33607 0.33734 0.34011 0.34091 0.34127 0.34133 0.34141 0.34162 0.34181 0.34239 0.34295 0.34334 0.34577 0.35484 0.35845 0.37751 0.44011 0.44369 0.44452 0.45217 0.45308 0.50116 0.88341 RFO step: Lambda=-2.69238121D-06. 1 2 3 0.00225719 0.00000495 0.00000000 0.00001095 0.00001034 0.00001034 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 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 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 2.39652 2.83650 2.81123 1.94780 2.79813 2.80132 1.94864 2.60404 1.92449 1.94054 2.95652 2.95003 2.95692 2.93569 2.09160 2.10191 2.94656 2.10039 2.09110 2.08910 2.08932 2.08313 2.09019 2.90716 2.10293 2.09110 2.08740 2.09214 2.08777 2.04824 1.92811 1.93571 1.94691 1.93991 1.94797 2.09517 2.03042 2.15492 1.86044 1.98604 1.87786 1.91306 1.88368 1.93851 1.96551 1.90931 1.88196 1.93923 1.88960 1.87504 1.98683 1.87178 1.92342 1.90198 1.89919 1.87744 1.97041 1.90271 1.88127 1.91462 1.91684 1.87535 1.98740 1.88664 1.89453 1.89503 1.91060 1.88719 2.15268 2.15712 1.97252 1.92551 1.96635 1.88139 1.90898 1.91624 1.86390 1.93500 1.94091 1.93222 1.88257 1.89282 1.87829 2.94942 0.83863 -1.31687 0.70727 -1.40352 2.72417 3.06220 -1.08205 0.96997 -0.98246 1.15647 -3.07469 -0.98696 -3.11944 1.13324 1.19930 -0.93318 -2.96369 0.93751 -1.16976 3.07035 -1.24426 2.93165 0.88858 0.00837 -3.08998 -3.05739 0.12744 -3.01224 1.10541 -0.92862 -0.85542 -3.02095 1.22821 1.25797 -0.90757 -2.94160 2.89192 0.78668 -1.25203 0.81082 -1.29442 2.95005 -1.26911 2.90883 0.87012 2.67346 -0.51150 -1.60823 1.48999 0.48922 -2.69574 0.96835 3.09412 -1.13161 3.11726 -1.04015 1.01730 -1.11083 1.01495 3.07240 -0.87300 1.22956 -2.99697 1.21522 -2.96540 -0.90875 -3.02548 -0.92291 1.13374 -1.02680 1.06762 -3.12837 3.08414 -1.10462 0.98257 1.04426 3.13868 -1.05731 0.00062 -0.00026 -0.00006 0.00003 0.00022 0.00032 0.00025 -0.00003 0.00011 -0.00024 0.00008 0.00017 0.00014 0.00006 0.00003 0.00007 0.00003 0.00013 0.00006 0.00001 0.00013 0.00009 -0.00004 0.00008 0.00029 0.00010 0.00001 0.00002 0.00008 0.00007 -0.00007 0.00003 -0.00011 0.00004 0.00001 -0.00008 0.00019 -0.00010 0.00004 -0.00002 -0.00007 0.00003 -0.00005 0.00008 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00012 0.00005 0.00012 0.00001 0.00006 -0.00004 0.00001 -0.00001 -0.00008 0.00006 0.00006 -0.00003 -0.00002 -0.00005 0.00001 0.00003 -0.00012 0.00022 -0.00010 -0.00002 0.00003 -0.00003 0.00003 0.00005 -0.00006 -0.00013 -0.00004 -0.00001 0.00006 0.00010 0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00005 -0.00008 0.00001 0.00005 -0.00003 -0.00001 0.00004 -0.00004 0.00006 0.00005 0.00000 0.00001 0.00000 -0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00011 -0.00004 0.00009 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00009 0.00007 0.00008 0.00005 0.00002 0.00010 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00005 -0.00005 0.00009 -0.00007 0.00007 -0.00003 0.00011 0.00002 0.00001 0.00003 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00003 -0.00007 -0.00005 0.00007 0.00004 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00002 -0.00002 -0.00001 0.00023 -0.00007 0.00003 0.00007 0.00030 0.00035 0.00024 0.00004 0.00005 -0.00016 -0.00026 0.00009 0.00009 0.00024 0.00013 0.00005 0.00009 0.00011 0.00011 0.00007 0.00019 0.00015 0.00001 0.00002 0.00034 0.00004 0.00005 0.00009 0.00015 0.00019 -0.00042 0.00008 -0.00038 -0.00002 -0.00001 -0.00045 0.00059 -0.00052 -0.00050 0.00045 -0.00014 0.00007 0.00005 0.00003 -0.00012 -0.00005 -0.00026 0.00008 0.00038 -0.00004 -0.00019 -0.00019 -0.00037 0.00004 0.00053 0.00019 0.00036 0.00006 -0.00022 -0.00002 -0.00026 0.00007 0.00009 -0.00006 0.00010 -0.00029 0.00015 0.00001 0.00000 0.00026 -0.00023 -0.00014 0.00040 -0.00027 0.00012 0.00008 -0.00021 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-0.00021 -0.00009 -0.00646 0.00006 0.00000 0.00011 0.00014 0.00008 0.00019 0.00020 0.00014 0.00025 0.00180 0.00216 0.00282 0.00112 0.00148 0.00215 0.00189 0.00225 0.00291 -0.00178 0.00459 -0.00150 0.00487 -0.00168 0.00469 -0.00058 0.00024 0.00057 -0.00027 0.00055 0.00088 -0.00028 0.00054 0.00087 -0.00173 -0.00277 -0.00236 -0.00267 -0.00372 -0.00331 -0.00111 -0.00216 -0.00175 -0.00091 -0.00137 -0.00130 -0.00184 -0.00230 -0.00223 -0.00116 -0.00162 -0.00155 2.39734 2.83596 2.81108 1.94786 2.79881 2.80230 1.94924 2.60394 1.92473 1.94011 2.95677 2.95053 2.95764 2.93619 2.09179 2.10217 2.94669 2.10084 2.09133 2.08920 2.08972 2.08346 2.09013 2.90756 2.10389 2.09140 2.08750 2.09225 2.08808 2.04897 1.92764 1.93608 1.94617 1.93997 1.94775 2.09478 2.03137 2.15479 1.86108 1.98574 1.87784 1.91316 1.88279 1.93896 1.96533 1.90969 1.88165 1.93916 1.88989 1.87492 1.98637 1.87109 1.92217 1.90230 1.90096 1.87777 1.97102 1.90303 1.88063 1.91461 1.91578 1.87615 1.98732 1.88614 1.89492 1.89452 1.91084 1.88766 2.15238 2.15761 1.97257 1.92563 1.96684 1.88094 1.90932 1.91659 1.86302 1.93427 1.94064 1.93215 1.88273 1.89354 1.87852 2.94573 0.83457 -1.32129 0.70285 -1.40832 2.71901 3.06226 -1.08112 0.96981 -0.98206 1.15774 -3.07451 -0.98670 -3.11981 1.13211 1.19877 -0.93433 -2.96560 0.93833 -1.16789 3.07172 -1.24281 2.93416 0.89059 0.01453 -3.09019 -3.05748 0.12098 -3.01218 1.10541 -0.92851 -0.85527 -3.02087 1.22840 1.25817 -0.90742 -2.94134 2.89371 0.78883 -1.24921 0.81194 -1.29294 2.95220 -1.26723 2.91108 0.87304 2.67168 -0.50691 -1.60973 1.49486 0.48754 -2.69105 0.96776 3.09436 -1.13104 3.11699 -1.03960 1.01818 -1.11111 1.01549 3.07327 -0.87473 1.22679 -2.99933 1.21255 -2.96911 -0.91205 -3.02659 -0.92507 1.13199 -1.02772 1.06625 -3.12967 3.08230 -1.10692 0.98034 1.04310 3.13706 -1.05886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000092 0.008221 0.002257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.986685e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 5 11 21 8 9 22 10 25 26 6 7 10 8 13 14 9 15 16 17 18 19 20 12 23 24 27 28 29 1.2682 1.501 1.4876 1.0307 1.4807 1.4824 1.0312 1.378 1.0184 1.0269 1.5645 1.5611 1.5647 1.5535 1.1068 1.1123 1.5593 1.1115 1.1066 1.1055 1.1056 1.1023 1.1061 1.5384 1.1128 1.1066 1.1046 1.1071 1.1048 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 5 11 8 8 9 10 10 25 2 2 2 6 6 7 5 5 5 8 8 13 5 5 5 9 9 15 3 3 3 6 6 17 3 3 3 7 7 19 1 1 4 2 2 2 12 12 23 11 11 11 27 27 28 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 21 21 9 22 22 25 26 26 6 7 10 7 10 10 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 4 5 5 12 23 24 23 24 24 27 28 29 28 29 29 117.3556 110.4727 110.9081 111.5494 111.1484 111.6106 120.0444 116.3347 123.4676 106.5955 113.7919 107.5937 109.6105 107.9271 111.0683 112.6155 109.3951 107.8281 111.1098 108.2662 107.432 113.8371 107.2449 110.2037 108.9753 108.8158 107.5694 112.8959 109.0174 107.7889 109.6997 109.8266 107.4496 113.8696 108.0963 108.5484 108.5771 109.4693 108.1279 123.3396 123.594 113.017 110.3235 112.6638 107.7956 109.3765 109.7922 106.7938 110.8671 111.2057 110.7081 107.8632 108.4504 107.6182 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 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 11 11 11 21 21 21 5 5 5 21 21 21 9 9 9 22 22 22 8 8 8 22 22 22 25 25 26 26 2 2 2 7 7 7 10 10 10 2 2 2 6 6 6 10 10 10 2 2 6 6 7 7 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 23 23 23 24 24 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 6 7 10 6 7 10 12 23 24 12 23 24 6 17 18 6 17 18 7 19 20 7 19 20 1 5 1 5 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 4 1 4 1 4 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 27 28 29 27 28 29 27 28 168.9894 48.0498 -75.451 40.5236 -80.416 156.0832 175.451 -61.9971 55.5754 -56.291 66.2609 -176.1666 -56.5487 -178.7307 64.9297 68.7147 -53.4673 -169.807 53.7152 -67.0225 175.9183 -71.291 167.9713 50.9121 0.4798 -177.0428 -175.1754 7.302 -172.5886 63.3354 -53.2058 -49.0118 -173.0877 70.3711 72.0762 -51.9998 -168.541 165.6947 45.0732 -71.7362 46.4565 -74.165 169.0255 -72.7148 166.6637 49.8543 153.178 -29.3067 -92.145 85.3703 28.0303 -154.4544 55.4821 177.2803 -64.8364 178.6057 -59.5961 58.2872 -63.6459 58.1523 176.0356 -50.0195 70.4488 -171.7139 69.6271 -169.9046 -52.0673 -173.3473 -52.879 64.9583 -58.8316 61.17 -179.2426 176.7082 -63.2903 56.2971 59.8317 179.8332 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 154.1051 AuxInfo=1/0/N:12,11,6,7,8,9,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,12.1/rA:29O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s1s4s5;s2;s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.325670 0.000000 3.962702 4.208090 0.000000 2.300932 2.781898 4.710907 0.000000 2.396514 1.449993 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3.996352 2.208902 3.494467 1.096488 3.873189 2.119514 2.689512 2.643295 4.043595 4.359688 3.885225 1.762799 0.000000 4.743955 4.571287 2.089902 4.530901 3.480283 2.155859 3.894386 1.095745 3.353078 4.121300 5.823681 6.997134 2.471246 2.420808 4.173164 4.911620 0.000000 3.265397 4.216751 2.106852 3.437700 2.867398 2.174183 3.329123 1.096592 2.695547 2.906475 5.200327 6.551566 2.473038 3.057195 4.042594 4.107195 1.755240 0.000000 2.495624 4.240672 2.103555 4.167885 2.887796 3.343903 2.188254 2.702850 1.095283 2.925626 4.622254 6.124514 4.149784 4.042466 3.068327 2.442903 3.685959 2.523918 0.000000 3.874543 4.574024 2.087013 5.424095 3.478579 3.891469 2.152656 3.351212 1.096174 4.117592 4.917920 6.289616 4.923590 4.151803 2.414091 2.442428 4.162720 3.683242 1.749243 0.000000 4.200262 1.019845 4.267906 3.721884 2.043208 2.634912 2.664477 3.998430 4.017564 3.272646 2.038162 2.622526 3.104625 2.362844 2.403804 3.182913 4.640738 4.643976 4.677883 4.663634 0.000000 4.695243 4.257675 1.020268 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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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85924 0.96822 0.84173 1.06042 1.29480 1.05813 0.36495 0.42301 0.21675 1.15935 0.83084 0.83289 0.80608 0.94832 1.06472 1.04981 0.10274 0.24778 0.27117 1.15937 0.83094 0.84540 0.70754 1.18875 0.93036 0.93172 0.43972 0.07413 0.06743 1.15911 0.83126 0.82454 0.72814 1.14798 0.99525 1.00847 0.48107 0.21254 0.21639 1.17428 0.81387 0.73440 0.47721 0.83463 0.87778 0.89431 -0.09408 0.04336 -0.04652 1.17425 0.81407 0.72431 0.62228 0.88408 0.92276 0.87653 0.09031 0.24677 0.15914 1.17423 0.81412 0.72203 0.63047 0.89612 0.87891 0.91415 0.12991 0.16252 0.19455 1.17427 0.81423 0.72904 0.62783 0.88043 0.88427 0.89276 0.13484 0.16777 0.17796 1.17426 0.81418 0.72740 0.64848 0.84390 0.96802 0.84756 0.11141 0.29306 0.09778 1.17449 0.81389 0.79143 0.21971 0.74821 0.90106 0.85986 0.17623 0.13380 0.04279 1.17421 0.81425 0.72992 0.61873 0.85492 0.95605 0.86503 0.02880 0.21121 0.10865 1.17421 0.81429 0.72542 0.67505 0.88877 0.91955 0.91976 0.15327 0.21688 0.22402 0.51792 0.27429 0.51736 0.28218 0.51806 0.28642 0.51472 0.24483 0.52119 0.25519 0.51861 0.24959 0.51535 0.21465 0.52159 0.26174 0.51169 0.25615 0.51609 0.25149 0.52467 0.26895 0.52058 0.23333 0.49333 0.18497 0.49013 0.17819 0.51333 0.26019 0.51589 0.28397 0.51458 0.27061 2.2831 -0.9565 3.1285 3.9893 -81.9970 -65.3402 -76.2006 2.0684 -3.0577 5.0928 -7.4844 9.1724 -1.6880 2.0684 -3.0577 5.0928 32.8041 24.7069 5.1891 4.0495 10.8046 0.2590 -7.9798 -3.6912 13.4339 3.7152 -1907.2150 -531.5302 -472.8213 -3.4531 -40.3568 60.5388 1.1572 0.9386 11.1007 -367.6698 -348.4911 -183.0924 -5.4858 10.9035 12.3810 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 0 154.1051 AuxInfo=1/0/N:12,11,6,7,8,9,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,12.1/rA:29O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s1s4s5;s2;s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641413 0.000000 3.768863 4.347118 0.000000 2.329825 2.651492 4.987845 0.000000 2.500522 1.501010 3.028744 2.456308 0.000000 3.316768 2.458091 2.528981 3.194122 1.564525 0.000000 2.918332 2.565268 2.549398 3.763678 1.561088 2.554244 0.000000 3.374716 3.863716 1.480707 4.098493 2.594296 1.553501 2.943879 0.000000 3.068687 3.941920 1.482395 4.586652 2.614518 2.947633 1.559252 2.449989 0.000000 1.268184 2.474122 3.786895 1.377999 1.564735 2.530453 2.577127 3.153918 3.242169 0.000000 4.150431 1.487637 5.333976 3.280016 2.553084 3.848055 3.030428 5.111579 4.569135 3.169066 0.000000 5.525989 2.483845 6.682252 4.177714 3.878932 4.920733 4.497575 6.340800 6.042478 4.452023 1.538402 0.000000 3.591248 2.717464 3.483488 2.878985 2.196110 1.106825 3.511792 2.208387 3.953019 2.686739 4.172679 5.033603 0.000000 4.324231 2.610049 2.799754 4.070299 2.179560 1.112285 2.852647 2.175712 3.349758 3.481946 3.970909 4.868960 1.788813 0.000000 4.006097 2.680413 2.881561 4.535285 2.168213 2.877602 1.111477 3.416595 2.189452 3.506100 3.072734 4.354546 3.882186 2.730662 0.000000 2.898141 2.926960 3.476455 3.876990 2.203327 3.513992 1.106562 3.915292 2.183742 2.744799 2.861093 4.372311 4.352493 3.883898 1.789522 0.000000 4.381442 4.639811 2.116941 4.899744 3.544245 2.189372 3.956197 1.105505 3.400746 4.126985 5.986999 7.097001 2.542889 2.492667 4.259991 4.974483 0.000000 2.759352 4.252690 2.101237 3.780235 2.879533 2.191093 3.323425 1.105623 2.713462 2.848545 5.415164 6.701021 2.536615 3.094288 4.061750 4.092485 1.782578 0.000000 2.400569 4.356327 2.104237 4.354562 2.930962 3.379504 2.177522 2.734695 1.102343 2.986531 4.920628 6.440077 4.208511 4.049887 3.085519 2.451269 3.725841 2.531593 0.000000 3.991478 4.725796 2.112836 5.594106 3.552611 3.932258 2.191882 3.395994 1.106081 4.244390 5.150751 6.603898 4.984465 4.140407 2.466906 2.545637 4.215092 3.718987 1.788102 0.000000 4.497848 1.030734 4.427460 3.538003 2.097070 2.511568 2.952973 3.977862 4.253943 3.352639 2.090429 2.679107 2.803486 2.213813 2.701841 3.510882 4.580107 4.592233 4.866282 4.955465 0.000000 4.661194 4.543996 1.031173 5.641471 3.453320 2.830418 2.879411 2.087474 2.094463 4.506939 5.527888 6.770524 3.826511 2.680630 2.805021 3.871462 2.391198 2.970615 2.973570 2.377581 4.398051 0.000000 4.501681 2.174217 5.208710 4.144510 2.887622 4.204155 2.763259 5.296593 4.298180 3.716306 1.112822 2.177390 4.766502 4.194231 2.571195 2.445428 6.202115 5.690655 4.771546 4.656051 2.530496 5.299256 0.000000 3.624068 2.108021 5.590361 2.826363 2.761758 4.215476 3.251496 5.335058 4.674532 2.803388 1.106563 2.178077 4.466869 4.594948 3.616060 2.818965 6.294249 5.416573 4.779398 5.296851 2.978896 5.964072 1.781693 0.000000 2.591001 3.646959 5.716321 1.018395 3.411088 4.075773 4.613720 4.794018 5.296096 2.083564 4.115124 4.913035 3.664949 5.013079 5.463719 4.615811 5.556798 4.280832 4.886325 6.298186 4.540288 6.456341 4.984927 3.480998 0.000000 3.211899 2.137050 5.295233 1.026891 2.504302 3.156488 3.943819 4.368544 4.981055 2.051552 2.836780 3.455076 2.734971 3.814859 4.497288 4.140321 5.080886 4.282097 4.956909 5.963250 2.909497 5.792566 3.839041 2.635067 1.801405 0.000000 5.601626 2.741604 7.086028 3.857079 4.144582 5.050025 5.068953 6.523130 6.554483 4.465292 2.190303 1.104603 4.920395 5.106887 5.072372 5.010127 7.222192 6.788563 6.850647 7.245111 3.013086 7.252709 3.102550 2.527743 4.475082 3.014723 0.000000 6.201697 2.766316 6.767498 4.892554 4.210222 5.006541 4.762968 6.462743 6.282108 5.077948 2.196481 1.107115 5.154891 4.708549 4.378081 4.815718 7.106757 6.985025 6.839662 6.786028 2.526854 6.691648 2.553535 3.106653 5.714706 4.088561 1.787764 0.000000 6.126968 3.446567 7.476524 4.922500 4.721889 5.900002 5.127062 7.254836 6.680127 5.175137 2.188439 1.104799 6.069524 5.870546 4.978329 4.791208 8.069218 7.572337 7.035156 7.135015 3.703184 7.574357 2.499623 2.530270 5.551682 4.304446 1.792535 1.785135 0.000000 1.3853006 0.6481342 0.5698803 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5453 LenP2D= 18879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.25D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -553.469821064538 -553.474553047846 -0.004731983307 -553.680694634145 -0.206141586299 -553.601290742406 0.079403891739 -553.767815280193 -0.166524537787 -553.783113330091 -0.015298049898 -553.783660298866 -0.000546968775 -553.783710215651 -0.000049916785 -553.783721565959 -0.000011350308 -553.783469924460 0.000251641499 -553.783470200909 -0.000000276449 -553.783470274434 -0.000000073525 -553.783470335724 -0.000000061291 -553.783470350012 -0.000000014288 -553.783470350404 -0.000000000392 -553.783470350481 -0.000000000077 -553.783470350457 0.000000000025 -553.783470350 17 5.520085129994e+02 -2.896876807050e+03 9.884000369898e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98229980e-01 -3.76327381e-01 1.23082711e+00 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 8 7 7 7 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 -0.009812764 0.020223752 -0.051189381 0.015708945 0.009368448 0.011411346 -0.013302580 0.005407665 -0.003397295 0.002501812 0.014243327 0.004059670 -0.011992742 -0.016862469 0.005658172 -0.004895585 0.000656481 0.007003512 -0.013530586 0.003353570 -0.014943625 -0.004711969 0.000686134 0.006768897 -0.005317867 -0.008152581 -0.007811538 0.006009709 0.005320270 0.034040910 0.028289479 -0.011756230 0.000947573 0.010814731 0.000236390 0.002573804 0.006231930 0.004458945 0.002404147 0.001781524 -0.007396010 0.002104841 0.001571415 -0.005779367 0.006060393 0.006115963 0.003471224 -0.001042408 -0.004517064 0.000675823 0.005617311 -0.000873487 0.004637537 -0.005430479 0.001938635 0.005876603 0.000221167 -0.003234700 -0.005121310 -0.004683839 0.000050461 -0.007311746 0.007452486 -0.004450308 -0.010183808 0.004635485 -0.005167724 -0.003560638 -0.011481489 -0.007538436 0.007018041 -0.000339175 -0.000719836 0.003308013 -0.006088312 0.001871962 -0.007851386 0.001424908 0.001543690 0.003272810 0.004898653 0.000424324 -0.006708717 0.003763038 0.005211070 -0.001530771 -0.004638770 0.051189381 0.010023642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -553.807659060516 -553.807814090524 -0.000155030008 -553.807810291389 0.000003799135 -553.807816452658 -0.000006161269 -553.807776200448 0.000040252210 -553.807775258946 0.000000941502 -553.807776534013 -0.000001275067 -553.807776532939 0.000000001073 -553.807776538684 -0.000000005744 -553.807776538735 -0.000000000052 -553.807776538772 -0.000000000036 -553.807776538764 0.000000000008 -553.807776539 12 5.510341061860e+02 -2.856734039348e+03 9.690162457301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.724805 -14.007572 -13.994201 -13.968563 -9.992528 -9.947210 -9.925965 -9.910948 -9.901254 -9.899521 -9.893668 -9.889180 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13250 0.85920 0.97055 0.85591 1.09140 1.25901 1.03279 0.34594 0.41251 0.30400 1.15939 0.83091 0.82461 0.83159 0.93199 1.11024 0.99105 0.13289 0.36022 0.23725 1.15940 0.83098 0.84291 0.72017 1.17216 0.94015 0.92173 0.45055 0.09840 0.07851 1.15914 0.83124 0.82585 0.73610 1.05918 0.99407 1.08624 0.33931 0.20601 0.37705 1.17443 0.81393 0.72896 0.52677 0.80022 0.85684 0.87961 -0.08097 0.06531 -0.03423 1.17432 0.81410 0.72372 0.64030 0.87558 0.91522 0.86091 0.09368 0.21367 0.15437 1.17431 0.81416 0.72309 0.64939 0.88361 0.87755 0.89455 0.10079 0.16273 0.16684 1.17432 0.81425 0.72846 0.64683 0.86253 0.88968 0.88041 0.13030 0.18131 0.16622 1.17432 0.81421 0.72731 0.65918 0.82806 0.97117 0.83337 0.10612 0.27779 0.10094 1.17461 0.81399 0.79076 0.26078 0.78464 0.89203 0.78298 0.10580 0.13166 0.10219 1.17432 0.81431 0.73011 0.62257 0.82852 0.94245 0.85921 0.03423 0.21896 0.11820 1.17425 0.81433 0.72470 0.68847 0.87809 0.91976 0.90842 0.15260 0.21599 0.21328 0.51137 0.26792 0.51258 0.30131 0.51275 0.30411 0.51263 0.27011 0.51636 0.26728 0.51278 0.24207 0.50993 0.21759 0.51660 0.27532 0.50407 0.24795 0.50876 0.25461 0.51622 0.27538 0.51571 0.25731 0.48978 0.19089 0.47403 0.17186 0.50951 0.27019 0.51020 0.28535 0.50939 0.27221 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 O N N N 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 -0.263802 -0.410142 -0.214956 -0.614204 0.269134 -0.465875 -0.447015 -0.474315 -0.492465 0.160551 -0.342873 -0.689907 0.220710 0.186103 0.183137 0.217265 0.216359 0.245151 0.272476 0.208083 0.247986 0.236628 0.208403 0.226981 0.319325 0.354114 0.220303 0.204453 0.218392 0.00000 1.47597299e+00 -8.83727956e-01 1.05471467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7515 -2.2462 2.6808 5.1290 -79.2985 -69.5553 -74.8803 4.8917 -3.7362 3.8744 -4.7204 5.0228 -0.3023 4.8917 -3.7362 3.8744 50.0601 8.6373 -2.6580 11.7227 2.8151 5.1673 -1.6610 -8.7409 11.9025 -1.3416 -2031.9444 -602.4150 -447.3198 8.7949 -68.4975 83.8919 15.9701 -35.4632 8.1633 -390.0081 -370.0002 -196.3680 3.4978 -10.0761 14.3999 0 -553.8077765 2.909E-9 1.791E-4 -3.5095387,3.7342963,-0.2247576,3.6368644,-2.7777749,2.8804908 C01 [X(C8H17N3O1)] 1.475973 -0.883728 1.0547147 @ -0.000194466 0.000320796 -0.000534004 -0.000074136 0.000170230 -0.000317115 -0.000428837 0.000092212 0.000028158 0.000187083 -0.000505971 0.000032109 0.000322832 -0.000286174 0.000127573 0.000020668 0.000181937 0.000017729 -0.000240308 -0.000087950 -0.000334298 -0.000013616 0.000010036 0.000211281 0.000175506 -0.000157706 -0.000210080 -0.000004289 0.000009577 0.000729545 0.000014273 0.000110738 0.000402751 0.000190676 -0.000015958 0.000065202 -0.000014739 0.000005737 0.000054191 0.000048958 -0.000071897 0.000006067 0.000049391 -0.000092276 0.000124409 0.000169098 0.000058069 0.000045908 0.000018781 -0.000039208 0.000031617 0.000078775 0.000095668 -0.000109644 0.000020494 0.000120957 0.000044082 0.000000095 0.000033956 0.000028108 -0.000056593 0.000027019 0.000065754 0.000029833 -0.000234593 0.000099668 -0.000069810 -0.000153112 -0.000275225 -0.000058212 0.000063419 -0.000104989 -0.000004586 0.000113935 0.000014202 -0.000052878 0.000245712 -0.000139011 -0.000094723 0.000049189 -0.000006223 -0.000040538 -0.000011481 -0.000000177 0.000021267 -0.000052858 -0.000097589 154.1051 AuxInfo=1/0/N:12,11,6,7,8,9,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,12.1/rA:29O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s1s4s5;s2;s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000096573 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:12,11,6,7,8,9,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,12.1/rA:29O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s1s4s5;s2;s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6369.inp" -scrdir="/scratch/" chk=000096573-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 000096573 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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| 0.000693 0.000183 0.035736 0.010301 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.753003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.8758959947 154 356 154 47 47 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 29 29 29 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 0 154.1051 AuxInfo=1/0/N:12,11,6,7,8,9,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,12.1/rA:29O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s1s4s5;s2;s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641413 0.000000 3.768863 4.347117 0.000000 2.329826 2.651492 4.987845 0.000000 2.500522 1.501010 3.028743 2.456308 0.000000 3.316768 2.458091 2.528981 3.194122 1.564525 0.000000 2.918332 2.565267 2.549399 3.763678 1.561087 2.554245 0.000000 3.374716 3.863716 1.480707 4.098493 2.594296 1.553501 2.943880 0.000000 3.068687 3.941920 1.482395 4.586652 2.614518 2.947633 1.559252 2.449990 0.000000 1.268184 2.474121 3.786895 1.377999 1.564735 2.530453 2.577127 3.153918 3.242169 0.000000 4.150431 1.487637 5.333976 3.280016 2.553083 3.848055 3.030428 5.111579 4.569134 3.169065 0.000000 5.525989 2.483845 6.682252 4.177714 3.878932 4.920733 4.497575 6.340800 6.042478 4.452024 1.538402 0.000000 3.591249 2.717464 3.483488 2.878986 2.196110 1.106824 3.511792 2.208387 3.953019 2.686739 4.172679 5.033603 0.000000 4.324231 2.610048 2.799754 4.070299 2.179560 1.112285 2.852647 2.175713 3.349758 3.481946 3.970909 4.868960 1.788812 0.000000 4.006097 2.680413 2.881561 4.535285 2.168213 2.877603 1.111477 3.416595 2.189451 3.506100 3.072734 4.354547 3.882186 2.730663 0.000000 2.898140 2.926960 3.476455 3.876991 2.203326 3.513992 1.106561 3.915292 2.183741 2.744799 2.861093 4.372312 4.352493 3.883897 1.789522 0.000000 4.381442 4.639810 2.116940 4.899745 3.544244 2.189372 3.956197 1.105505 3.400746 4.126985 5.986999 7.097001 2.542889 2.492667 4.259990 4.974482 0.000000 2.759352 4.252689 2.101236 3.780236 2.879532 2.191093 3.323425 1.105622 2.713461 2.848545 5.415163 6.701021 2.536615 3.094287 4.061749 4.092484 1.782577 0.000000 2.400569 4.356326 2.104237 4.354562 2.930962 3.379504 2.177521 2.734695 1.102343 2.986531 4.920627 6.440077 4.208511 4.049887 3.085518 2.451268 3.725841 2.531593 0.000000 3.991478 4.725795 2.112836 5.594106 3.552610 3.932259 2.191882 3.395994 1.106081 4.244389 5.150751 6.603898 4.984464 4.140407 2.466906 2.545636 4.215091 3.718987 1.788101 0.000000 4.497849 1.030735 4.427461 3.538003 2.097070 2.511569 2.952973 3.977862 4.253943 3.352640 2.090429 2.679107 2.803487 2.213813 2.701842 3.510882 4.580107 4.592233 4.866282 4.955466 0.000000 4.661195 4.543996 1.031174 5.641471 3.453320 2.830419 2.879412 2.087475 2.094463 4.506939 5.527888 6.770525 3.826511 2.680631 2.805021 3.871461 2.391197 2.970615 2.973571 2.377581 4.398051 0.000000 4.501681 2.174217 5.208710 4.144510 2.887622 4.204155 2.763259 5.296593 4.298180 3.716306 1.112822 2.177391 4.766503 4.194231 2.571195 2.445427 6.202115 5.690654 4.771545 4.656050 2.530497 5.299256 0.000000 3.624067 2.108021 5.590361 2.826363 2.761758 4.215476 3.251495 5.335058 4.674531 2.803387 1.106563 2.178077 4.466870 4.594948 3.616060 2.818964 6.294249 5.416572 4.779397 5.296850 2.978897 5.964072 1.781693 0.000000 2.591002 3.646959 5.716321 1.018395 3.411088 4.075773 4.613720 4.794018 5.296096 2.083564 4.115124 4.913035 3.664950 5.013079 5.463720 4.615811 5.556798 4.280833 4.886325 6.298185 4.540288 6.456341 4.984927 3.480997 0.000000 3.211898 2.137050 5.295233 1.026890 2.504302 3.156488 3.943818 4.368544 4.981055 2.051551 2.836780 3.455077 2.734972 3.814859 4.497289 4.140320 5.080886 4.282097 4.956909 5.963250 2.909497 5.792566 3.839041 2.635067 1.801404 0.000000 5.601626 2.741604 7.086028 3.857079 4.144582 5.050024 5.068952 6.523131 6.554483 4.465292 2.190303 1.104602 4.920395 5.106887 5.072372 5.010127 7.222192 6.788562 6.850647 7.245111 3.013086 7.252709 3.102551 2.527743 4.475081 3.014723 0.000000 6.201697 2.766316 6.767498 4.892554 4.210222 5.006541 4.762968 6.462743 6.282107 5.077948 2.196481 1.107115 5.154891 4.708549 4.378081 4.815718 7.106756 6.985024 6.839662 6.786028 2.526853 6.691649 2.553536 3.106654 5.714705 4.088561 1.787764 0.000000 6.126967 3.446567 7.476524 4.922500 4.721889 5.900002 5.127061 7.254836 6.680127 5.175137 2.188439 1.104799 6.069524 5.870545 4.978329 4.791208 8.069217 7.572336 7.035155 7.135014 3.703183 7.574357 2.499624 2.530270 5.551681 4.304446 1.792534 1.785135 0.000000 C8H17N3O 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 0 154.1051 AuxInfo=1/0/N:12,11,6,7,8,9,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,12.1/rA:29O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s1s4s5;s2;s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3853005 0.6481342 0.5698803 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= 5671 NPrTT= 28269 LenC2= 5453 LenP2D= 18879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.25D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -553.508535827361 -553.468960675631 0.039575151730 -553.694710692460 -0.225750016830 -553.556873307024 0.137837385436 -553.781191891747 -0.224318584723 -553.806935361707 -0.025743469960 -553.807544873912 -0.000609512204 -553.807683805791 -0.000138931879 -553.807702219684 -0.000018413893 -553.807809230307 -0.000107010623 -553.807809239277 -0.000000008970 -553.807809476518 -0.000000237241 -553.807809488944 -0.000000012426 -553.807809499090 -0.000000010146 -553.807809499977 -0.000000000887 -553.807809500023 -0.000000000046 -553.807809500008 0.000000000016 -553.807809500 17 5.510339509560e+02 -2.856733940433e+03 9.690162839820e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 402653184 MDV= 331333241 LenX= 331333241 LenY= 331309084 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098388. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.19D+02 4.89D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 4.17D+01 2.17D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 6.42D-02 1.96D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 1.66D-05 3.64D-04. 40 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 7.50D-10 2.60D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 3.36D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.589 1.893 102.495 3.910 1.044 97.733 182.811 2.194 170.231 21.049 -4.680 173.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.400S 2017-06-29T05:59:35.000+02:00 -18.72480 -14.00757 -13.99421 -13.96856 -9.99253 -9.94721 -9.92597 -9.91095 -9.90125 -9.89952 -9.89367 -9.88918 -0.93652 -0.84218 -0.81689 -0.80733 -0.71200 -0.67358 -0.65767 -0.58802 -0.57029 -0.54875 -0.53195 -0.49944 -0.47606 -0.44614 -0.43261 -0.42103 -0.39978 -0.39511 -0.38952 -0.37039 -0.35681 -0.35315 -0.33961 -0.33391 -0.32574 -0.32234 -0.31354 -0.31068 -0.29931 -0.28865 -0.27577 -0.22108 -0.20195 -0.18074 -0.15732 -0.01951 0.05997 0.06729 0.07608 0.09026 0.09680 0.10665 0.12168 0.12913 0.13096 0.13558 0.14317 0.14678 0.14836 0.15485 0.16605 0.17269 0.18026 0.18245 0.18630 0.19016 0.19702 0.20057 0.20594 0.21806 0.22026 0.23950 0.24888 0.26576 0.27833 0.28520 0.29600 0.30027 0.30841 0.31945 0.33364 0.34528 0.35638 0.36329 0.37335 0.37711 0.40219 0.40754 0.41287 0.43973 0.45078 0.47057 0.49271 0.50337 0.50992 0.52136 0.54889 0.56100 0.57238 0.58813 0.59703 0.62904 0.64885 0.68963 0.73866 0.78522 0.79936 0.81748 0.83950 0.85497 0.87391 0.88902 0.89850 0.93234 0.93431 0.96720 0.98252 0.99698 1.00701 1.04075 1.05975 1.07068 1.07733 1.09424 1.11838 1.12108 1.13768 1.15997 1.17333 1.19073 1.20569 1.22394 1.25773 1.28132 1.30195 1.40616 1.49594 1.51941 1.58309 1.75794 22.43908 22.51854 22.56177 22.60365 22.62994 22.64542 22.67176 22.69087 31.46948 31.51478 31.55032 41.58762 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 O N N N 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 -0.263790 -0.410174 -0.214891 -0.614126 0.268947 -0.465652 -0.446800 -0.474572 -0.492576 0.160504 -0.342927 -0.689849 0.220707 0.186081 0.183091 0.217232 0.216389 0.245210 0.272505 0.208095 0.247986 0.236624 0.208423 0.226997 0.319319 0.354124 0.220298 0.204445 0.218380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.263790 -0.162188 0.021733 0.059317 0.268947 -0.058864 -0.046476 -0.012973 -0.011976 0.160504 0.092493 -0.046727 0.00000 1.54911770e+00 -8.71857420e-01 9.55097594e-01 1.22588916e+02 1.89276908e+00 1.02494734e+02 3.91023472e+00 1.04391783e+00 9.77329715e+01 -3.2079 -0.0007 0.0003 0.0006 8.4503 14.4326 61.3746 72.2032 126.4949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.3654 72.1910 126.4888 128.9733 144.9251 178.5597 230.7043 261.1786 271.7883 295.5015 328.6028 366.6738 373.8764 419.6217 461.9728 502.5443 533.5278 571.3302 622.4929 655.5333 669.1275 693.7612 733.9509 764.8176 796.1069 811.1799 840.2054 894.1220 920.4570 933.4954 982.8895 986.1781 1002.3310 1053.4864 1065.4366 1082.0666 1106.2933 1122.5439 1133.8745 1158.5771 1166.0611 1185.9767 1241.5586 1250.2113 1271.6362 1292.3485 1311.1994 1329.2102 1340.7817 1346.1775 1358.6205 1361.9210 1391.7856 1437.8363 1444.4800 1453.7798 1457.7854 1458.7095 1468.8322 1471.8357 1478.1941 1498.1870 1519.5846 1632.5614 2927.6040 2945.0173 2956.6089 2978.8496 2999.7747 3007.8367 3020.9897 3034.4275 3036.5269 3061.4842 3072.2871 3085.8965 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