Gaussian 09 GINC-KIMIK2031 CBGUSER 000278528 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 122.10300000000001 0 1 AuxInfo=1/0/N:10,9,7,6,4,2,5,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.2,9.3,10.1/rA:21N1CC3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s3;s6;s7;s2;s2;s4;s4;s5;s6;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21391.inp" -scrdir="/scratch/" chk=000278528.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 4 4 4 4 5 6 6 7 7 9 9 10 10 8 3 6 11 12 5 8 5 7 13 14 15 9 16 10 17 18 19 20 21 1.1567 1.5078 1.5034 1.1111 1.1149 1.3446 1.4349 1.4959 1.5021 1.116 1.1153 1.0946 1.3308 1.0923 1.3308 1.092 1.0811 1.0799 1.081 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 11 2 2 5 5 5 5 7 7 13 3 3 4 2 2 9 4 4 10 6 6 18 7 7 20 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 6 11 12 11 12 12 5 8 8 7 13 14 13 14 14 4 15 15 9 16 16 10 17 17 18 19 19 20 21 21 111.3676 110.2511 110.2593 111.1943 108.8264 104.7314 122.8412 115.0639 122.0935 112.3607 111.2159 108.8544 108.5185 111.1728 104.444 124.365 120.231 115.3963 123.3118 114.7609 121.9217 123.5035 114.679 121.807 123.0004 124.2241 112.7754 123.1095 124.1095 112.7808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 1 1 8 8 3 3 13 13 -1 -2 180.3979 estimate D2E/DX2|estimate D2E/DX2 179.9033 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 6 6 11 11 12 12 3 3 11 11 12 12 2 2 8 8 7 7 13 13 14 14 5 5 13 13 14 14 2 2 16 16 4 4 17 17 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 3 3 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 8 5 8 5 8 9 16 9 16 9 16 4 15 4 15 3 15 3 15 3 15 10 17 10 17 10 17 18 19 18 19 20 21 20 21 96.2533 -83.3272 -27.674 152.7455 -142.8306 37.5889 -140.9609 39.8826 -17.5695 163.2741 97.2875 -81.8689 179.0481 0.0983 -1.4005 179.6498 159.3416 -21.6629 37.4647 -143.5397 -77.0737 101.9218 134.0704 -47.0953 -102.5307 76.3036 11.7895 -169.3762 -178.8567 1.0001 0.2408 -179.9024 178.6792 -1.16 -0.0745 -179.9137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3196 LenP2D= 11259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.71D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00172 0.00225 0.00746 0.01608 0.01641 0.01672 0.01768 0.02827 0.02977 0.03006 0.03014 0.03284 0.04920 0.05228 0.06139 0.06494 0.07198 0.09271 0.10030 0.10079 0.13092 0.13337 0.13923 0.15979 0.15992 0.16001 0.16024 0.16075 0.16257 0.21158 0.21839 0.22112 0.22231 0.23191 0.25046 0.25439 0.31534 0.31950 0.32010 0.32068 0.32172 0.32472 0.32658 0.33850 0.34322 0.34549 0.34646 0.35871 0.35892 0.35985 0.36974 0.40392 0.56397 0.59415 0.60780 1.13068 RFO step: Lambda=-2.96376402D-08. 1 2 3 0.00209575 0.00000165 0.00000000 0.00000084 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.26359 2.89682 2.87429 2.08775 2.09737 2.58647 2.72768 2.86397 2.87902 2.09229 2.09394 2.07738 2.56108 2.07873 2.56312 2.07873 2.07028 2.07359 2.07041 2.07359 1.96766 1.90352 1.89593 1.92110 1.90096 1.87208 2.15008 2.02535 2.10774 1.94352 1.91706 1.90722 1.91962 1.90130 1.87367 2.20573 2.05529 2.02194 2.17233 2.02316 2.08767 2.17876 2.01602 2.08840 2.11923 2.12625 2.03771 2.12033 2.12419 2.03864 3.17985 3.14275 2.04611 -1.09166 -0.09337 3.05204 -2.12849 1.01692 -2.16446 0.98409 -0.03486 3.11368 2.01302 -1.12162 -3.12853 -0.01114 0.00907 3.12646 2.08563 -1.03216 -0.04521 3.12019 -2.09636 1.06903 2.06574 -1.07327 -2.08810 1.05609 -0.03895 3.10524 -3.13017 0.00975 0.00423 -3.13904 3.13485 0.00109 -0.00944 3.14000 0.00010 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00014 0.00008 -0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00012 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00008 0.00008 0.00006 0.00008 -0.00011 0.00005 0.00003 0.00000 0.00005 -0.00002 0.00005 -0.00012 0.00007 -0.00004 0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00007 0.00003 -0.00010 0.00010 -0.00011 0.00001 0.00004 -0.00005 0.00000 0.00010 0.00010 -0.00021 0.00009 0.00010 -0.00019 -0.00002 -0.00005 -0.00104 -0.00097 -0.00101 -0.00093 -0.00103 -0.00095 0.00144 0.00136 0.00143 0.00135 0.00144 0.00136 0.00034 0.00001 0.00026 -0.00007 -0.00133 -0.00101 -0.00129 -0.00097 -0.00136 -0.00104 -0.00046 -0.00049 -0.00048 -0.00051 -0.00045 -0.00048 -0.00009 -0.00013 0.00000 -0.00005 -0.00011 -0.00001 -0.00009 0.00002 0.00001 -0.00002 -0.00004 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 -0.00004 -0.00005 0.00005 0.00001 0.00009 0.00000 -0.00001 0.00000 -0.00013 0.00004 0.00008 -0.00007 0.00004 0.00004 -0.00007 -0.00001 0.00008 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00013 -0.00015 -0.00005 -0.00014 -0.00005 -0.00020 -0.00010 0.00057 0.00049 0.00052 0.00043 0.00066 0.00057 0.00002 0.00017 -0.00008 0.00006 -0.00021 -0.00036 -0.00006 -0.00020 -0.00018 -0.00033 -0.00001 0.00008 -0.00010 -0.00001 -0.00006 0.00002 -0.00012 -0.00011 -0.00003 -0.00002 0.00015 0.00002 0.00006 -0.00007 0.00010 0.00012 0.00005 0.00000 -0.00005 -0.00003 0.00003 0.00004 0.00011 -0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00006 0.00007 0.00006 0.00006 -0.00016 0.00001 -0.00002 0.00005 0.00006 0.00007 0.00005 -0.00012 0.00007 -0.00017 0.00005 0.00011 -0.00009 0.00002 0.00008 0.00000 0.00002 -0.00002 0.00008 -0.00007 -0.00001 0.00001 -0.00004 0.00003 0.00012 0.00012 -0.00024 0.00012 0.00011 -0.00022 -0.00002 0.00008 -0.00119 -0.00102 -0.00115 -0.00098 -0.00123 -0.00106 0.00202 0.00184 0.00196 0.00178 0.00210 0.00193 0.00036 0.00017 0.00017 -0.00001 -0.00154 -0.00136 -0.00135 -0.00117 -0.00155 -0.00137 -0.00047 -0.00041 -0.00058 -0.00052 -0.00052 -0.00046 -0.00021 -0.00024 -0.00003 -0.00006 0.00003 0.00001 -0.00003 -0.00005 2.26369 2.89694 2.87434 2.08775 2.09732 2.58644 2.72771 2.86401 2.87912 2.09228 2.09390 2.07739 2.56105 2.07876 2.56309 2.07875 2.07034 2.07366 2.07047 2.07365 1.96750 1.90353 1.89591 1.92115 1.90102 1.87215 2.15014 2.02523 2.10781 1.94335 1.91711 1.90733 1.91953 1.90132 1.87376 2.20572 2.05531 2.02192 2.17241 2.02309 2.08766 2.17877 2.01598 2.08843 2.11935 2.12637 2.03747 2.12045 2.12429 2.03842 3.17983 3.14282 2.04493 -1.09268 -0.09452 3.05106 -2.12972 1.01586 -2.16244 0.98593 -0.03291 3.11547 2.01512 -1.11969 -3.12817 -0.01097 0.00925 3.12645 2.08409 -1.03352 -0.04656 3.11902 -2.09791 1.06767 2.06527 -1.07368 -2.08868 1.05557 -0.03946 3.10478 -3.13038 0.00951 0.00420 -3.13910 3.13488 0.00111 -0.00947 3.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.006977 0.002096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.785543e-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 1 2 2 2 2 3 3 4 4 4 4 5 6 6 7 7 9 9 10 10 8 3 6 11 12 5 8 5 7 13 14 15 9 16 10 17 18 19 20 21 1.1978 1.5329 1.521 1.1048 1.1099 1.3687 1.4434 1.5155 1.5235 1.1072 1.1081 1.0993 1.3553 1.1 1.3563 1.1 1.0955 1.0973 1.0956 1.0973 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 6 6 11 2 2 5 5 5 5 7 7 13 3 3 4 2 2 9 4 4 10 6 6 18 7 7 20 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 6 11 12 11 12 12 5 8 8 7 13 14 13 14 14 4 15 15 9 16 16 10 17 17 18 19 19 20 21 21 112.7388 109.0635 108.6289 110.071 108.9171 107.2624 123.1906 116.0441 120.7649 111.3554 109.8394 109.2759 109.9863 108.9364 107.3534 126.3788 117.7594 115.8485 124.4653 115.9188 119.6148 124.8338 115.5095 119.6565 121.4228 121.825 116.7522 121.4858 121.707 116.8057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 1 8 3 13 -1 182.1921 -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 6 6 11 11 12 12 3 3 11 11 12 12 2 2 8 8 7 7 13 13 14 14 5 5 13 13 14 14 2 2 16 16 4 4 17 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 3 3 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 5 8 5 8 5 8 9 16 9 16 9 16 4 15 4 15 3 15 3 15 3 15 10 17 10 17 10 17 18 19 18 19 20 21 20 117.2337 -62.5477 -5.3497 174.8689 -121.9534 58.2652 -124.0144 56.3841 -1.9975 178.401 115.3374 -64.264 -179.2515 -0.6385 0.5199 179.133 119.4977 -59.1385 -2.5903 178.7735 -120.1127 61.2511 118.3579 -61.4937 -119.6391 60.5093 -2.2314 177.917 -179.3454 0.5586 0.2423 -179.8538 179.6134 0.0626 -0.5407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 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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 H 1S 2S 12 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 1.16035 0.82967 0.94685 0.73729 0.82462 1.04682 0.87371 0.20645 0.15855 0.20433 1.17423 0.81415 0.72445 0.72667 0.86946 0.93019 0.89776 0.11576 0.23081 0.13146 1.17432 0.81404 0.75335 0.34823 0.93803 0.85113 0.83458 -0.13245 -0.08999 0.13350 1.17421 0.81420 0.72709 0.67183 0.88084 0.90040 0.92535 0.10354 0.11535 0.20897 1.17446 0.81392 0.75905 0.53679 0.91078 0.90486 0.76657 0.00187 0.19901 0.21174 1.17447 0.81415 0.76509 0.42236 0.81344 0.87505 0.89808 0.12146 0.07300 0.06513 1.17446 0.81413 0.76178 0.42684 0.92047 0.87210 0.79836 -0.00439 0.07772 0.19352 1.17456 0.81354 0.78377 0.33518 0.79379 0.93771 0.83209 0.25300 0.16341 0.20450 1.17440 0.81428 0.75541 0.56839 0.83315 0.87930 0.92749 0.22485 0.16745 0.24960 1.17441 0.81425 0.75587 0.57684 0.92578 0.90740 0.80385 0.12847 0.25398 0.26079 0.50896 0.26401 0.50475 0.25776 0.50215 0.25546 0.50308 0.26334 0.51486 0.22999 0.51725 0.23636 0.51810 0.24953 0.51912 0.25613 0.52030 0.25622 0.51970 0.25679 0.51977 0.25252 -0.5129 3.3178 -1.5481 3.6970 -56.1483 -70.6488 -60.2615 2.9143 -0.3886 4.0786 6.2046 -8.2959 2.0914 2.9143 -0.3886 4.0786 -19.5420 61.3483 -7.1352 -7.1267 13.2619 -7.0692 6.6363 9.1109 -16.6821 -1.3006 -2095.4010 -842.3175 -167.8827 39.9058 45.8392 53.1135 86.6976 -3.0135 40.9992 -433.9939 -383.1498 -154.0213 30.3387 -19.5491 21.6882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,9,7,6,4,2,5,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.2,9.3,10.1/rA:21N1CC3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s3;s6;s7;s2;s2;s4;s4;s5;s6;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.570945 0.000000 2.640788 1.532930 0.000000 3.798581 3.989599 2.575052 0.000000 3.556973 2.553499 1.368703 1.515547 0.000000 3.884652 1.521009 2.542796 4.922614 3.603871 0.000000 4.822696 4.888547 3.615817 1.523511 2.509898 5.537861 0.000000 1.197842 2.525144 1.443425 3.006030 2.444984 3.091946 4.091908 0.000000 5.176453 2.546231 3.648549 5.787924 4.443401 1.355263 6.151523 4.368929 0.000000 6.119625 6.028206 4.830466 2.553705 3.584387 6.744204 1.356345 5.393993 7.247664 0.000000 4.567438 1.104789 2.162573 4.162036 2.646941 2.165040 4.936907 3.443554 2.668562 5.909603 0.000000 3.635179 1.109882 2.160712 4.608397 3.262748 2.154042 5.709587 2.776634 3.219591 6.840353 1.783294 0.000000 3.044750 4.234134 2.704228 1.107192 2.159104 5.053020 2.167960 2.555028 6.071202 3.260751 4.664408 4.728601 0.000000 4.508947 4.589604 3.273817 1.108067 2.152544 5.721395 2.155127 3.753479 6.592896 2.658973 4.628746 5.061009 1.784806 0.000000 4.588413 2.737522 2.117402 2.226683 1.099302 3.813228 2.837689 3.428830 4.378757 3.625236 2.366164 3.511389 3.121441 2.578744 0.000000 3.335721 2.232969 2.856486 5.197464 4.070394 1.100017 5.843260 2.858206 2.126075 7.134305 3.126853 2.599321 5.094086 6.064432 4.521234 0.000000 4.688513 4.849309 3.670033 2.230382 2.852796 5.194775 1.100018 4.030600 5.715531 2.127485 4.996159 5.765562 2.587483 3.117447 3.239222 5.409985 0.000000 5.703013 3.543937 4.540662 6.622425 5.369173 2.141288 6.868969 5.055650 1.095547 7.979179 3.761418 4.142069 6.824851 7.499771 5.366421 2.470113 6.295221 0.000000 5.912751 2.813119 3.973315 5.915367 4.513546 2.146904 6.210830 4.966497 1.097296 7.166807 2.476406 3.521176 6.382054 6.616702 4.178930 3.115275 5.874492 1.867223 0.000000 6.914590 6.797950 5.671537 3.550584 4.479975 7.353147 2.142966 6.223909 7.718119 1.095612 6.649846 7.686909 4.179509 3.751725 4.447689 7.738215 2.472968 8.357495 7.612936 0.000000 6.562054 6.403752 5.212916 2.821151 3.892992 7.311249 2.146667 5.820793 7.870702 1.097298 6.211180 7.107541 3.573995 2.466770 3.848548 7.752479 3.115646 8.687314 7.722275 1.867818 0.000000 1.8096413 0.6612818 0.5393649 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3204 LenP2D= 11278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.76D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.452269948799 -403.504425568031 -0.052155619233 -403.574838528427 -0.070412960396 -403.267867120034 0.306971408393 -403.614017282821 -0.346150162787 -403.642726500118 -0.028709217297 -403.643215794278 -0.000489294160 -403.643250997918 -0.000035203640 -403.643263569976 -0.000012572058 -403.643367133509 -0.000103563534 -403.643367168350 -0.000000034840 -403.643367165127 0.000000003223 -403.643367195798 -0.000000030672 -403.643367198949 -0.000000003151 -403.643367199464 -0.000000000514 -403.643367199484 -0.000000000020 -403.643367199482 0.000000000002 -403.643367199 17 4.019900295029e+02 -1.826138424996e+03 5.757930455023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29199276. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01775577e-01 1.30533851e+00 -6.09072557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001277289 -0.083118467 0.038335464 0.007395584 -0.002069392 -0.016936455 0.014840484 -0.009040552 -0.004038959 -0.006580775 -0.012164441 0.004472184 -0.012671400 0.006248913 0.001321246 -0.009195034 -0.013588516 -0.000074603 0.015596349 -0.005223366 0.002914127 -0.005491535 0.078372977 -0.033661388 0.014843360 0.018347161 0.004807429 -0.022729790 0.007743372 -0.004450828 0.000195256 -0.000050931 0.004547046 -0.002915466 0.000482138 0.002567332 0.003388326 0.001058492 -0.003111970 -0.001570904 0.003842974 0.002087682 0.003867218 0.001281311 -0.002810310 0.002558805 -0.000441756 0.005216716 -0.000853844 0.005594685 0.003079924 0.004742530 0.001184956 0.010886220 -0.002810249 0.002667712 -0.013128596 -0.003909040 0.010681342 0.004145596 0.000022835 -0.011808614 -0.006167856 0.083118467 0.017512189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -403.655549831168 -403.655557406514 -0.000007575345 -403.655557333858 0.000000072656 -403.655557431356 -0.000000097498 -403.655557437583 -0.000000006227 -403.655557440162 -0.000000002579 -403.655557440379 -0.000000000217 -403.655557440384 -0.000000000005 -403.655557440391 -0.000000000007 -403.655557440 9 4.013985659102e+02 -1.818865196115e+03 5.725181426445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29198675. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -14.019771 -9.957173 -9.952773 -9.938299 -9.926448 -9.920086 -9.919410 -9.917668 -9.903594 -9.902089 -0.841424 -0.774194 -0.735447 -0.703477 -0.655558 -0.610071 -0.571937 -0.515100 -0.507355 -0.450638 -0.441350 -0.425335 -0.406486 -0.395009 -0.385773 -0.360921 -0.351210 -0.333844 -0.326267 -0.317743 -0.314931 -0.303958 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0.01631 -0.00401 0.01590 0.02766 0.00355 0.00239 0.02175 -0.02289 -0.07320 0.18728 -0.35590 -0.55112 0.07456 -0.28344 -0.41119 -0.08696 0.14012 -0.52846 -0.45549 0.24721 0.08448 1.69712 0.03176 0.13964 -0.68217 -0.24169 0.16825 0.20031 -0.17637 -0.06987 -0.08724 1.15810 0.10805 -0.34502 0.15952 -0.43379 -0.52163 0.45591 0.13807 -0.44845 0.33880 0.02578 0.47808 0.23519 -0.80505 -1.41541 -1.59383 -0.21885 0.61566 -0.49711 -0.70682 -0.94471 0.14170 -1.40525 -0.53991 0.00234 0.54212 -0.40578 -0.13874 0.14193 -0.14660 0.56639 0.91516 0.53196 0.01277 -0.44510 -0.46695 -0.43670 0.54929 -0.35338 -0.57549 2.61076 0.28245 -1.00727 0.06188 -0.94975 -1.45149 1.59587 0.42134 -0.03504 -0.03787 -0.00207 0.03542 -0.03654 -0.01615 0.05622 0.05900 0.01193 0.00169 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 1.16044 0.82962 0.95319 0.76394 0.81387 0.94840 0.94054 0.21982 0.19440 0.19706 1.17426 0.81416 0.72512 0.72925 0.86068 0.92878 0.89401 0.11384 0.22057 0.13787 1.17440 0.81410 0.75763 0.35361 0.92956 0.82978 0.83021 -0.14919 0.02948 0.03193 1.17423 0.81418 0.72645 0.69480 0.87559 0.89875 0.91943 0.12339 0.14215 0.16828 1.17451 0.81398 0.75860 0.55131 0.90378 0.83132 0.82107 0.00422 0.20456 0.22124 1.17450 0.81418 0.76348 0.44419 0.78803 0.90764 0.86958 0.14957 0.02955 0.07904 1.17452 0.81417 0.76231 0.44573 0.87831 0.82658 0.85492 0.04588 0.07783 0.13900 1.17463 0.81361 0.78705 0.37408 0.77743 0.87295 0.86820 0.27194 0.17356 0.17303 1.17446 0.81430 0.75555 0.58250 0.81240 0.90045 0.89428 0.25289 0.12883 0.25852 1.17447 0.81431 0.75660 0.58710 0.87987 0.86081 0.86520 0.14979 0.24704 0.24128 0.51165 0.27001 0.50634 0.25836 0.50774 0.24756 0.50748 0.27480 0.51396 0.23671 0.51371 0.24715 0.51408 0.24955 0.51228 0.26555 0.51274 0.27195 0.51232 0.26611 0.51253 0.26811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C H H H H H H H H H H H -0.021303 -0.598532 0.398494 -0.537256 -0.284590 -0.019757 -0.019246 -0.286487 -0.574172 -0.576468 0.218336 0.235294 0.244701 0.217723 0.249330 0.239142 0.236373 0.222178 0.215311 0.221571 0.219358 0.00000 -2.48202229e-01 1.07414860e+00 -1.05661686e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6309 2.7302 -2.6857 3.8813 -56.7585 -67.7539 -62.1875 1.8536 0.3683 6.1751 5.4748 -5.5206 0.0458 1.8536 0.3683 6.1751 -16.7552 39.0656 -28.7764 -5.3968 13.0401 -8.5913 -2.0635 18.3682 -23.5205 1.6069 -2079.8628 -707.7849 -282.3506 -3.3226 53.1388 50.9184 119.6642 -22.7433 88.5621 -411.0287 -371.8797 -180.5669 48.2084 -32.1489 19.1187 0 -403.6555574 4.12E-9 2.609E-5 4.0703835,-4.1044162,0.0340327,1.378094,0.2738288,4.5910503 C01 [X(C9H11N1)] -0.2482022 1.0741486 -1.0566169 @ 0.000002654 -0.000082033 0.000064269 0.000027992 -0.000004434 -0.000009792 -0.000046009 0.000006219 -0.000009120 -0.000004977 -0.000042836 -0.000028139 0.000020477 0.000013639 0.000003120 0.000006922 0.000019080 -0.000006519 -0.000024541 0.000027403 0.000000267 0.000005165 0.000069188 -0.000067010 -0.000026825 -0.000064232 0.000018631 0.000062675 -0.000023652 0.000029702 0.000001140 -0.000000883 -0.000004040 -0.000010085 0.000000098 0.000003774 -0.000004395 0.000004088 0.000001718 -0.000000151 0.000007712 0.000010389 -0.000000962 0.000004296 -0.000002245 0.000006208 -0.000013016 -0.000000280 0.000007182 -0.000000249 0.000007776 0.000013748 0.000020985 0.000003852 0.000011336 0.000026830 -0.000004919 -0.000023510 0.000016310 -0.000001414 -0.000024043 0.000015485 -0.000010022 122.10300000000001 AuxInfo=1/0/N:10,9,7,6,4,2,5,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.2,9.3,10.1/rA:21N1CC3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s3;s6;s7;s2;s2;s4;s4;s5;s6;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000278528 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:10,9,7,6,4,2,5,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.2,9.3,10.1/rA:21N1CC3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s3;s6;s7;s2;s2;s4;s4;s5;s6;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27635.inp" -scrdir="/scratch/" chk=000278528-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000104 0.000042 0.062166 0.023303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.250251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 441.2929468856 122 284 122 36 36 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 21 21 21 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,7,6,4,2,5,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.2,9.3,10.1/rA:21N1CC3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s3;s6;s7;s2;s2;s4;s4;s5;s6;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.570944 0.000000 2.640787 1.532930 0.000000 3.798581 3.989598 2.575052 0.000000 3.556973 2.553500 1.368703 1.515546 0.000000 3.884651 1.521009 2.542796 4.922613 3.603871 0.000000 4.822695 4.888546 3.615817 1.523511 2.509897 5.537860 0.000000 1.197842 2.525144 1.443425 3.006030 2.444985 3.091946 4.091908 0.000000 5.176453 2.546231 3.648550 5.787923 4.443402 1.355264 6.151523 4.368929 0.000000 6.119625 6.028206 4.830466 2.553705 3.584387 6.744204 1.356345 5.393992 7.247664 0.000000 4.567439 1.104790 2.162574 4.162037 2.646941 2.165041 4.936907 3.443555 2.668562 5.909603 0.000000 3.635178 1.109881 2.160712 4.608396 3.262748 2.154041 5.709586 2.776634 3.219591 6.840353 1.783294 0.000000 3.044750 4.234134 2.704228 1.107192 2.159104 5.053020 2.167960 2.555028 6.071202 3.260750 4.664408 4.728600 0.000000 4.508947 4.589604 3.273817 1.108067 2.152543 5.721395 2.155126 3.753479 6.592895 2.658973 4.628746 5.061009 1.784806 0.000000 4.588413 2.737523 2.117403 2.226682 1.099302 3.813229 2.837689 3.428830 4.378757 3.625236 2.366165 3.511389 3.121441 2.578744 0.000000 3.335720 2.232969 2.856486 5.197464 4.070395 1.100017 5.843260 2.858206 2.126075 7.134305 3.126853 2.599320 5.094085 6.064432 4.521235 0.000000 4.688513 4.849309 3.670033 2.230382 2.852797 5.194775 1.100018 4.030600 5.715531 2.127485 4.996159 5.765561 2.587482 3.117447 3.239223 5.409986 0.000000 5.703013 3.543938 4.540662 6.622425 5.369174 2.141288 6.868969 5.055650 1.095547 7.979180 3.761418 4.142069 6.824851 7.499771 5.366422 2.470114 6.295221 0.000000 5.912750 2.813119 3.973315 5.915366 4.513546 2.146904 6.210829 4.966496 1.097295 7.166807 2.476406 3.521175 6.382053 6.616701 4.178931 3.115274 5.874492 1.867224 0.000000 6.914590 6.797950 5.671537 3.550584 4.479975 7.353147 2.142967 6.223909 7.718119 1.095612 6.649846 7.686909 4.179509 3.751725 4.447688 7.738215 2.472968 8.357495 7.612935 0.000000 6.562053 6.403752 5.212916 2.821151 3.892992 7.311249 2.146667 5.820793 7.870701 1.097298 6.211180 7.107541 3.573995 2.466770 3.848548 7.752479 3.115646 8.687314 7.722274 1.867818 0.000000 C9H11N 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,7,6,4,2,5,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.2,9.3,10.1/rA:21N1CC3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s3;s6;s7;s2;s2;s4;s4;s5;s6;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8096416 0.6612818 0.5393650 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= 3403 NPrTT= 17263 LenC2= 3204 LenP2D= 11278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.76D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.483975154360 -403.522010438705 -0.038035284345 -403.569275224196 -0.047264785490 -403.382250623317 0.187024600879 -403.643128319991 -0.260877696674 -403.654673878113 -0.011545558121 -403.655451583500 -0.000777705387 -403.655509031121 -0.000057447621 -403.655518037628 -0.000009006508 -403.655554232226 -0.000036194598 -403.655553601464 0.000000630762 -403.655554351633 -0.000000750170 -403.655554375226 -0.000000023593 -403.655554391489 -0.000000016263 -403.655554393964 -0.000000002475 -403.655554394014 -0.000000000050 -403.655554394041 -0.000000000027 -403.655554394040 0.000000000002 -403.655554394 18 4.013985627915e+02 -1.818865197049e+03 5.725181329781e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29198879. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29193620. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.69D-15 1.52D-09 XBig12= 2.13D+02 9.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.69D-15 1.52D-09 XBig12= 1.06D+02 2.87D+00. 63 vectors produced by pass 2 Test12= 4.69D-15 1.52D-09 XBig12= 5.23D-01 9.77D-02. 63 vectors produced by pass 3 Test12= 4.69D-15 1.52D-09 XBig12= 1.73D-04 1.21D-03. 31 vectors produced by pass 4 Test12= 4.69D-15 1.52D-09 XBig12= 2.29D-08 1.77D-05. 3 vectors produced by pass 5 Test12= 4.69D-15 1.52D-09 XBig12= 1.26D-12 1.10D-07. 1 vectors produced by pass 6 Test12= 4.69D-15 1.52D-09 XBig12= 4.43D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.372 11.523 107.561 -10.901 -5.405 72.979 206.177 43.151 220.221 -32.015 -28.636 124.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.300S 2018-03-25T10:28:02.000+02:00 -14.01977 -9.95717 -9.95277 -9.93830 -9.92645 -9.92009 -9.91941 -9.91767 -9.90359 -9.90209 -0.84142 -0.77419 -0.73545 -0.70348 -0.65556 -0.61007 -0.57194 -0.51510 -0.50736 -0.45063 -0.44135 -0.42533 -0.40648 -0.39501 -0.38578 -0.36092 -0.35121 -0.33384 -0.32627 -0.31774 -0.31493 -0.30396 -0.29914 -0.24436 -0.23795 -0.23174 -0.08398 -0.03393 -0.02988 -0.01719 0.04674 0.08373 0.09089 0.10227 0.11376 0.11631 0.11954 0.12207 0.13608 0.14536 0.15536 0.16083 0.16734 0.17564 0.21178 0.21403 0.22316 0.24046 0.24517 0.25839 0.26798 0.27552 0.29110 0.30136 0.30568 0.31520 0.32949 0.33620 0.35261 0.35512 0.36087 0.37512 0.38531 0.39544 0.41231 0.41710 0.43718 0.45485 0.48080 0.49170 0.50651 0.51834 0.53376 0.53898 0.56734 0.58237 0.59376 0.62096 0.63299 0.66433 0.70817 0.79090 0.81322 0.84331 0.87326 0.89022 0.94981 0.98231 0.99559 1.00246 1.04408 1.05766 1.07923 1.11940 1.17263 1.17720 1.19801 1.26900 1.33461 1.34097 1.34903 1.36813 22.30644 22.41052 22.43631 22.60011 22.61051 22.63535 22.67314 22.67567 22.70515 31.48526 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 N C C C C C C C C C H H H H H H H H H H H -0.021299 -0.598432 0.398545 -0.537214 -0.284676 -0.019925 -0.019195 -0.286504 -0.574130 -0.576501 0.218345 0.235282 0.244690 0.217718 0.249339 0.239186 0.236358 0.222180 0.215296 0.221566 0.219371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.021299 -0.144805 0.398545 -0.074806 -0.035337 0.219261 0.217163 -0.286504 -0.136654 -0.135564 0.00000 -3.11220935e-01 -1.33178570e+00 6.79094489e-01 1.30371716e+02 1.15230239e+01 1.07561195e+02 -1.09011488e+01 -5.40450753e+00 7.29792904e+01 -7.9851 -4.8202 0.0009 0.0010 0.0011 2.3914 29.9532 47.1131 62.9030 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 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