Gaussian 09 GINC-KIMIK2034 CBGUSER 000247073 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.08249999999998 0 1 AuxInfo=1/0/N:9,10,11,8,7,12,6,4,5,3,1,2/E:(2,3)(11,12)/CRV:4.3,6.3,8.2,10.1/rA:25OOO1N2NNCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s2;s4s7;s8;s1;s2;s3s5s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19954.inp" -scrdir="/scratch/" chk=000247073.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 000247073 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 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 7 10 7 11 12 5 8 12 23 12 24 25 8 13 9 14 15 16 17 18 19 20 21 22 1.4259 1.4461 1.442 1.4413 1.2098 1.3759 1.3019 1.4393 1.0285 1.4221 1.0157 1.008 1.5309 1.1083 1.4901 1.0997 1.108 1.0963 1.0956 1.093 1.0962 1.0967 1.0963 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 4 4 12 12 12 24 1 1 1 2 2 8 4 4 7 8 8 8 14 14 15 1 1 1 17 17 18 2 2 2 20 20 21 3 3 5 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 11 8 12 23 23 24 25 25 2 8 13 8 13 13 7 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 6 6 114.0644 114.1222 121.3575 115.0791 119.8882 118.8153 114.9193 120.7733 113.0806 104.4228 105.2984 111.6569 108.6393 111.52 114.6331 112.7555 129.2273 117.9829 111.2137 110.7723 112.7052 106.2215 109.0138 106.6074 110.0169 110.0736 102.2958 111.7519 111.0586 111.2539 102.6366 110.5318 110.3447 110.7695 111.0392 111.2189 126.1787 121.4236 112.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 11 11 11 7 7 7 8 8 5 5 4 4 23 23 24 24 25 25 1 1 2 2 13 13 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 10 10 10 7 7 7 11 11 11 5 5 8 8 12 12 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 2 8 13 17 18 19 1 8 13 20 21 22 12 23 7 9 3 6 3 6 3 5 3 5 4 9 4 9 4 9 14 15 16 14 15 16 -65.0667 -179.4276 55.574 57.0576 -66.5189 175.1441 154.5816 -93.4398 33.8498 174.924 56.758 -66.6821 -168.9429 -16.9645 -174.535 3.26 -4.9397 174.729 -157.237 22.4317 -11.7595 168.5538 -152.999 27.3143 -147.1909 34.7431 101.4147 -76.6512 -24.0748 157.8592 -72.0404 170.0733 50.728 105.6571 -12.2292 -131.5745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4473 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.77D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00277 0.00380 0.00926 0.01059 0.01118 0.01145 0.01219 0.01320 0.01369 0.01462 0.01657 0.05382 0.05611 0.07022 0.07277 0.07479 0.08893 0.09484 0.09993 0.10069 0.10533 0.10589 0.14143 0.15781 0.15954 0.16000 0.16004 0.16011 0.16028 0.16075 0.16114 0.16355 0.16638 0.16932 0.19358 0.20906 0.22128 0.24622 0.24848 0.25104 0.25478 0.26111 0.26976 0.29375 0.31485 0.32813 0.32871 0.33588 0.33794 0.34062 0.34101 0.34121 0.34166 0.34264 0.34442 0.35113 0.37317 0.39017 0.39405 0.41204 0.42792 0.43099 0.44748 0.45985 0.48210 0.51917 0.67292 0.91849 RFO step: Lambda=-4.61209230D-08. 1 2 3 0.00123381 0.00000141 0.00000000 0.00000224 0.00000180 0.00000180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.70965 2.78114 2.80799 2.77678 2.37305 2.61528 2.49036 2.68095 1.94309 2.64157 1.92137 1.92373 2.85796 2.10695 2.86113 2.09562 2.07738 2.09532 2.08595 2.09695 2.07957 2.08107 2.09269 2.09729 1.97905 1.96236 2.05623 2.08239 2.10970 2.09075 2.03171 2.17031 2.07551 1.87147 1.88760 1.96200 1.92415 1.89833 1.91980 1.99400 2.21287 2.07499 1.95137 1.90882 1.94357 1.89083 1.88834 1.87875 1.93034 1.93264 1.84369 1.91543 1.92706 1.91370 1.84657 1.94926 1.94212 1.91586 1.91476 1.89491 2.17573 2.14711 1.96025 -1.15302 3.05537 0.93244 1.08008 -1.04719 -3.11779 2.76167 -1.47046 0.63583 3.13926 1.05541 -1.06531 3.09525 -0.01813 -3.09327 -0.00817 -0.10638 3.04921 3.00730 -0.12029 -0.02130 3.10656 3.00470 -0.15063 -2.39160 0.80166 1.85053 -1.23940 -0.24284 2.95042 -1.01872 -3.11288 1.09607 2.06404 -0.03012 -2.10436 -0.00002 0.00000 0.00005 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00007 0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00005 0.00000 0.00004 0.00000 0.00009 0.00007 0.00004 -0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00012 -0.00005 -0.00001 0.00004 -0.00028 0.00028 -0.00015 -0.00002 0.00004 -0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00009 -0.00003 0.00004 -0.00001 -0.00001 0.00004 0.00007 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00004 0.00006 0.00013 -0.00019 -0.00014 -0.00011 -0.00013 -0.00107 -0.00115 -0.00116 -0.00015 -0.00014 -0.00014 -0.00054 -0.00050 -0.00055 0.00029 -0.00018 0.00001 0.00013 -0.00056 -0.00059 -0.00010 -0.00013 0.00010 0.00014 -0.00120 -0.00117 -0.00035 -0.00046 -0.00032 -0.00043 -0.00033 -0.00044 -0.00086 -0.00078 -0.00086 -0.00074 -0.00066 -0.00074 -0.00005 0.00000 0.00012 -0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00005 -0.00002 -0.00006 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00012 0.00009 0.00007 -0.00015 0.00009 -0.00003 -0.00005 0.00006 0.00007 0.00002 -0.00007 -0.00007 -0.00001 0.00002 -0.00002 0.00001 -0.00010 -0.00003 0.00007 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00005 0.00004 0.00002 -0.00003 -0.00003 -0.00005 -0.00003 -0.00010 0.00013 -0.00015 -0.00014 -0.00019 -0.00046 -0.00049 -0.00048 0.00000 0.00009 -0.00001 0.00002 0.00000 0.00002 0.00038 0.00010 0.00017 0.00028 0.00029 0.00027 0.00057 0.00055 -0.00012 -0.00009 0.00004 0.00006 -0.00019 -0.00030 -0.00026 -0.00037 -0.00013 -0.00023 -0.00180 -0.00177 -0.00181 -0.00168 -0.00165 -0.00169 0.00002 0.00002 0.00010 -0.00003 -0.00009 -0.00004 -0.00003 0.00002 0.00000 0.00005 0.00007 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 0.00024 0.00005 0.00007 -0.00010 -0.00018 0.00026 -0.00019 0.00003 0.00011 0.00001 -0.00010 -0.00005 -0.00001 0.00005 -0.00005 0.00001 -0.00007 -0.00001 0.00010 -0.00005 -0.00002 0.00005 0.00000 -0.00003 0.00005 0.00010 -0.00012 0.00000 0.00005 0.00004 0.00003 -0.00007 -0.00005 -0.00001 0.00003 0.00002 -0.00005 -0.00029 -0.00025 -0.00032 -0.00153 -0.00164 -0.00165 -0.00015 -0.00005 -0.00015 -0.00052 -0.00050 -0.00053 0.00067 -0.00008 0.00018 0.00041 -0.00026 -0.00032 0.00048 0.00042 -0.00001 0.00005 -0.00117 -0.00111 -0.00054 -0.00075 -0.00059 -0.00080 -0.00046 -0.00067 -0.00266 -0.00255 -0.00267 -0.00242 -0.00231 -0.00243 2.70967 2.78116 2.80809 2.77675 2.37296 2.61524 2.49033 2.68096 1.94309 2.64162 1.92144 1.92374 2.85794 2.10694 2.86116 2.09563 2.07737 2.09534 2.08597 2.09694 2.07958 2.08109 2.09270 2.09730 1.97904 1.96240 2.05647 2.08244 2.10977 2.09065 2.03153 2.17057 2.07532 1.87150 1.88772 1.96201 1.92405 1.89828 1.91979 1.99405 2.21282 2.07499 1.95130 1.90881 1.94367 1.89078 1.88832 1.87880 1.93034 1.93262 1.84374 1.91553 1.92694 1.91370 1.84662 1.94930 1.94215 1.91580 1.91471 1.89490 2.17576 2.14714 1.96020 -1.15331 3.05512 0.93212 1.07855 -1.04882 -3.11944 2.76152 -1.47051 0.63567 3.13873 1.05491 -1.06584 3.09592 -0.01820 -3.09309 -0.00775 -0.10665 3.04889 3.00778 -0.11987 -0.02131 3.10660 3.00353 -0.15174 -2.39214 0.80091 1.84994 -1.24020 -0.24330 2.94975 -1.02138 -3.11544 1.09339 2.06162 -0.03243 -2.10679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.006495 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.164553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 7 10 7 11 12 5 8 12 23 12 24 25 8 13 9 14 15 16 17 18 19 20 21 22 1.4339 1.4717 1.4859 1.4694 1.2558 1.3839 1.3178 1.4187 1.0282 1.3979 1.0167 1.018 1.5124 1.115 1.514 1.109 1.0993 1.1088 1.1038 1.1097 1.1005 1.1013 1.1074 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 5 4 4 12 12 12 24 1 1 1 2 2 8 4 4 7 8 8 8 14 14 15 1 1 1 17 17 18 2 2 2 20 20 21 3 3 5 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 11 8 12 23 23 24 25 25 2 8 13 8 13 13 7 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 6 6 113.391 112.435 117.8131 119.3123 120.8769 119.7911 116.4085 124.3499 118.9181 107.2272 108.1517 112.4144 110.2457 108.7665 109.9963 114.2479 126.7879 118.888 111.8053 109.3672 111.3583 108.3366 108.1942 107.6443 110.6005 110.7322 105.6356 109.746 110.4122 109.6469 105.8006 111.6842 111.2751 109.7708 109.7074 108.5706 124.6602 123.0205 112.3142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 10 10 10 7 7 7 11 11 11 7 7 7 8 8 5 5 4 4 23 23 24 24 25 25 1 1 2 2 13 13 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 7 7 7 10 10 10 7 7 7 11 11 11 5 5 8 8 12 12 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 2 8 13 17 18 19 1 8 13 20 21 22 12 23 7 9 3 6 3 6 3 5 3 5 4 9 4 9 4 9 14 15 16 14 15 -66.0631 175.0598 53.425 61.8842 -59.9995 -178.6361 158.2319 -84.2512 36.4302 179.8661 60.4707 -61.0376 177.3447 -1.0386 -177.2312 -0.4679 -6.0953 174.707 172.3059 -6.8919 -1.2203 177.9927 172.1564 -8.6306 -137.0285 45.9318 106.0276 -71.0121 -13.9138 169.0465 -58.3684 -178.3551 62.7999 118.2609 -1.7258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.08249999999998 AuxInfo=1/0/N:9,10,11,8,7,12,6,4,5,3,1,2/E:(2,3)(11,12)/CRV:4.3,6.3,8.2,10.1/rA:25OOO1N2NNCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s2;s4s7;s8;s1;s2;s3s5s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266430 0.000000 5.994301 5.611056 0.000000 3.452482 3.191266 2.751600 0.000000 4.636240 4.376544 2.364553 1.375938 0.000000 6.943461 6.679553 2.297842 3.622339 2.377792 0.000000 1.425864 1.442002 4.852036 2.362257 3.672611 5.981738 0.000000 2.351275 2.415369 4.045414 1.301886 2.335044 4.698757 1.530867 0.000000 2.727875 3.163736 5.114637 2.523658 2.961031 5.167030 2.589312 1.490081 0.000000 1.446083 2.788951 7.066678 4.687134 5.960117 8.248808 2.409521 3.698216 4.134196 0.000000 3.551393 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0.26881 0.51314 0.24687 0.51954 0.27655 0.51637 0.25336 0.51612 0.25602 0.51544 0.24311 0.51917 0.27269 0.49449 0.21642 0.49312 0.17890 0.50280 0.20501 0.4060 1.6399 -2.7515 3.2287 -57.0845 -70.3888 -70.3922 8.9674 -16.1727 -0.2185 8.8706 -4.4337 -4.4370 8.9674 -16.1727 -0.2185 71.9370 -22.3473 1.3746 0.7756 12.1063 -11.4432 -6.2365 -5.1339 11.0006 -7.1357 -2272.9454 -396.4544 -532.0446 122.1115 -84.0712 -113.6635 -54.8815 -54.6914 -60.7915 -506.4900 -573.4586 -149.4014 -32.7673 -17.9231 -26.1533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:9,10,11,8,7,12,6,4,5,3,1,2/E:(2,3)(11,12)/CRV:4.3,6.3,8.2,10.1/rA:25OOO1N2NNCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s2;s4s7;s8;s1;s2;s3s5s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350750 0.000000 6.161178 5.749419 0.000000 3.456519 3.302405 2.818271 0.000000 4.610237 4.474882 2.369811 1.383948 0.000000 6.912714 6.736508 2.333260 3.624552 2.339367 0.000000 1.433883 1.485925 5.013174 2.379284 3.667735 5.983801 0.000000 2.386301 2.459785 4.129647 1.317840 2.313863 4.651214 1.512366 0.000000 2.887926 3.178812 5.116942 2.533534 2.870307 4.975885 2.606143 1.514047 0.000000 1.471714 2.885506 7.214084 4.673038 5.932981 8.224654 2.428483 3.735567 4.325273 0.000000 3.644584 1.469410 5.345961 3.501915 4.610690 6.644745 2.456358 3.174452 4.137878 4.032826 0.000000 5.829794 5.568454 1.255765 2.418771 1.418696 1.397858 4.793626 3.608872 4.287848 7.056794 5.412891 0.000000 2.125634 2.125341 4.655846 2.454799 3.837076 6.013676 1.114951 2.164162 3.531759 2.682798 2.537292 4.706246 0.000000 3.848095 3.551625 5.139359 2.899360 2.899059 4.754848 3.340975 2.183909 1.108952 5.227364 4.266959 4.227906 4.235474 0.000000 2.484153 2.964916 6.106042 3.390392 3.933756 6.074753 2.625204 2.145856 1.099301 3.791112 4.190681 5.349278 3.699965 1.790327 0.000000 3.380591 4.179139 5.253510 2.917546 2.941767 4.783851 3.350408 2.178204 1.108794 4.836318 5.151021 4.298068 4.154201 1.796401 1.782358 0.000000 2.127812 2.567721 7.637645 5.099658 6.378804 8.703090 2.723918 4.123190 4.660959 1.103839 3.640357 7.510489 3.050259 5.403498 4.029423 5.355163 0.000000 2.133899 3.345516 7.002691 4.737993 6.057148 8.260866 2.714136 4.064664 4.944274 1.109659 4.189820 7.019987 2.492036 5.862040 4.603429 5.405288 1.810376 0.000000 2.061543 3.838251 8.041959 5.453467 6.623544 8.887135 3.332831 4.445310 4.778054 1.100462 5.080528 7.797579 3.670836 5.738815 4.115411 5.120825 1.810194 1.806518 0.000000 4.385858 2.062320 6.252923 4.491561 5.495314 7.458652 3.373208 4.073833 4.796729 4.626346 1.101255 6.295796 3.575844 4.773559 4.711251 5.872304 4.000081 4.891094 5.619670 0.000000 4.108668 2.141961 4.457638 2.929414 3.837324 5.703629 2.744707 2.925569 3.913520 4.780584 1.107402 4.513223 2.804394 3.862618 4.236921 4.882997 4.555116 4.910575 5.809457 1.806691 0.000000 3.876923 2.138777 5.403648 3.831686 5.047308 7.016242 2.744080 3.693859 4.881167 3.988411 1.109837 5.691374 2.370823 5.155911 4.956106 5.804515 3.647902 3.856831 5.084409 1.807983 1.800252 0.000000 4.795893 4.771477 3.267930 2.105510 1.028240 2.496092 4.039853 2.542401 2.499980 6.214506 5.095392 2.125915 4.446591 2.346785 3.597834 2.388218 6.651080 6.496774 6.799341 5.883767 4.361820 5.685917 0.000000 7.812716 7.570428 2.538465 4.457254 3.262935 1.016745 6.835580 5.569936 5.977426 9.079356 7.349597 2.062048 6.761286 5.740854 7.074886 5.794098 9.556881 9.040580 9.769954 8.152785 6.369500 7.645443 3.507767 0.000000 6.971241 6.945199 3.259715 3.934234 2.559774 1.017993 6.183287 4.742435 4.757194 8.358645 7.028359 2.143868 6.373034 4.480100 5.843044 4.412102 8.858346 8.505823 8.931239 7.808981 6.129964 7.507816 2.296559 1.752452 0.000000 1.6935909 0.4043601 0.3753057 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= 142 142 142 142 142 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4471 LenP2D= 15095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.48D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -625.254542539666 -625.156570730664 0.097971809002 -625.448173386414 -0.291602655750 -625.474524282109 -0.026350895695 -625.520913237387 -0.046388955279 -625.530018249259 -0.009105011872 -625.530582865830 -0.000564616571 -625.530608087956 -0.000025222126 -625.530610128671 -0.000002040715 -625.530642436021 -0.000032307351 -625.530642344855 0.000000091166 -625.530642568191 -0.000000223335 -625.530642595817 -0.000000027627 -625.530642604063 -0.000000008246 -625.530642604355 -0.000000000291 -625.530642604366 -0.000000000011 -625.530642604377 -0.000000000011 -625.530642604 17 6.232764822389e+02 -2.938489569772e+03 9.529329544759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59742058e-01 6.45183398e-01 -1.08251600e+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 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008030570 -0.009715579 -0.006316896 -0.008943218 0.006743702 -0.005175677 -0.008430724 -0.013684255 0.061329669 0.001234663 0.004393007 0.013688866 0.010303901 -0.009024737 0.001693674 -0.009095001 0.003272041 0.003566586 0.002981722 -0.006785899 -0.022690072 -0.010183421 -0.008454726 0.015500159 -0.009525378 0.003528311 -0.012426775 -0.002999021 -0.001400743 -0.009958774 -0.002442405 0.009379301 -0.005337481 0.015244045 0.015351000 -0.062364865 0.005962090 0.001808074 0.002968886 0.003861978 0.004806725 -0.002653266 0.004513315 0.000244830 0.005030785 0.006863734 -0.003231447 -0.003093221 -0.004922747 0.002774300 0.002914137 -0.002593369 -0.005698183 0.009309783 -0.007682292 -0.003175122 0.002954613 0.000737131 0.005741758 0.006512408 0.006169396 0.002847092 0.004310635 -0.000640040 -0.001535327 0.010764274 0.002638170 0.002862974 -0.002316718 0.001868340 -0.005244563 0.005555405 -0.002951439 0.004197465 -0.013766136 0.062364865 0.012498278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.545665874676 -625.545683573729 -0.000017699053 -625.545683502492 0.000000071237 -625.545683625056 -0.000000122564 -625.545683640697 -0.000000015641 -625.545683643497 -0.000000002800 -625.545683643575 -0.000000000078 -625.545683643580 -0.000000000005 -625.545683643589 -0.000000000009 -625.545683644 9 6.227461932235e+02 -2.924996663996e+03 9.464856478519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.771249 -18.762864 -18.728514 -14.059486 -14.040105 -14.023784 -10.031868 -9.996103 -9.944289 -9.934081 -9.931474 -9.903169 -0.970273 -0.964518 -0.919449 -0.906829 -0.836556 -0.773695 -0.681466 -0.653036 -0.611903 -0.598189 -0.551815 -0.537890 -0.510831 -0.477117 -0.458154 -0.443704 -0.428276 -0.403298 -0.401901 -0.384239 -0.378303 -0.372052 -0.367589 -0.365400 -0.350396 -0.333871 -0.316866 -0.279177 -0.272284 -0.236971 -0.228992 -0.219405 -0.214412 -0.211014 -0.201063 -0.050811 0.015561 0.022767 0.051287 0.074296 0.076532 0.097944 0.103772 0.107654 0.115858 0.122042 0.140917 0.147479 0.151285 0.161998 0.165933 0.177058 0.178548 0.183246 0.192726 0.198413 0.210451 0.221262 0.242612 0.253004 0.257021 0.263208 0.281796 0.285013 0.298032 0.301721 0.317727 0.321395 0.331982 0.336751 0.368863 0.382369 0.398565 0.418796 0.433184 0.446602 0.464732 0.474944 0.488813 0.506949 0.524803 0.536462 0.555100 0.592955 0.607300 0.635082 0.644451 0.708586 0.727418 0.749364 0.778474 0.795288 0.822589 0.837086 0.851612 0.858052 0.867512 0.898891 0.905184 0.910358 0.946312 0.986262 1.006809 1.022588 1.045589 1.060195 1.078294 1.088986 1.094816 1.109920 1.133656 1.145275 1.181988 1.224852 1.247853 1.293781 1.336076 1.385033 1.476113 1.650895 1.681533 1.790520 22.347339 22.414653 22.529885 22.539617 22.601641 22.634289 31.422020 31.438780 31.525085 41.516544 41.543755 41.557248 29.117390 29.118011 29.117814 22.045907 22.046596 22.046681 15.961297 15.960030 15.954834 15.958515 15.958708 15.955671 2.233603 2.381589 2.317099 2.639433 2.114261 1.995489 1.687205 1.518677 1.640050 1.694598 1.797272 1.634852 1.550942 1.358079 1.532737 1.572372 1.632097 1.334923 1.293805 1.184004 1.190325 1.194849 1.373754 1.183056 2.368326 1.268986 1.570079 2.078328 2.165041 1.932604 1.986804 2.254880 2.036547 2.323438 2.091538 2.017809 2.362455 1.443785 1.776558 1.437283 1.907853 1.667594 1.434345 1.286384 1.165893 1.837682 1.383717 1.694632 1.511053 1.842930 1.715892 1.065838 1.197816 1.528600 1.488328 1.714791 1.659851 1.619496 1.316799 1.336285 1.342743 1.580595 2.008860 1.400861 1.375114 1.557942 2.156148 1.644073 1.897240 2.220020 1.903242 1.771455 1.920034 2.075740 1.921895 2.401257 2.406359 2.384817 2.371735 2.385606 2.622249 3.259618 2.093843 2.007270 2.128675 2.061741 2.115832 2.638710 2.626843 2.710661 2.675487 2.768689 2.736276 2.971000 2.795373 2.936132 2.836396 2.908281 3.051022 2.799600 3.080404 2.894181 2.694080 2.662836 2.600292 2.474128 2.629843 2.593179 2.689161 2.660941 2.605668 2.645793 3.000673 3.051238 3.085198 2.794249 3.395857 3.588927 3.899044 5.090907 5.261847 5.182722 57.397524 57.411180 57.391191 57.396623 57.399001 57.378586 80.083665 80.079680 80.052340 105.845163 105.847553 105.846670 6.227461932235D+02 PT1582.500S 2018-01-29T00:12:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N C C C C C C H H H H H H H H H H H H H -0.285025 -0.264196 -0.204016 0.029655 -0.404406 -0.630781 -0.071003 0.132241 -0.795378 -0.504410 -0.516306 0.258617 0.227523 0.239055 0.307090 0.220481 0.239984 0.203910 0.230266 0.227861 0.241441 0.208141 0.289089 0.327976 0.292190 0.00000 -14.02378 -10.03187 -9.99610 -9.94429 -9.93408 -9.93147 -9.90317 -0.97027 -0.96452 -0.91945 -0.90683 -0.83656 -0.77370 -0.68147 -0.65304 -0.61190 -0.59819 -0.55181 -0.53789 -0.51083 -0.47712 -0.45815 -0.44370 -0.42828 -0.40330 -0.40190 -0.38424 -0.37830 -0.37205 -0.36759 -0.36540 -0.35040 -0.33387 -0.31687 -0.27918 -0.27228 -0.23697 -0.22899 -0.21941 -0.21441 -0.21101 -0.20106 -0.05081 0.01556 0.02277 0.05129 0.07430 0.07653 0.09794 0.10377 0.10765 0.11586 0.12204 0.14092 0.14748 0.15129 0.16200 0.16593 0.17706 0.17855 0.18325 0.19273 0.19841 0.21045 0.22126 0.24261 0.25300 0.25702 0.26321 0.28180 0.28501 0.29803 0.30172 0.31773 0.32140 0.33198 0.33675 0.36886 0.38237 0.39857 0.41880 0.43318 0.44660 0.46473 0.47494 0.48881 0.50695 0.52480 0.53646 0.55510 0.59295 0.60730 0.63508 0.64445 0.70859 0.72742 0.74936 0.77847 0.79529 0.82259 0.83709 0.85161 0.85805 0.86751 0.89889 0.90518 0.91036 0.94631 0.98626 1.00681 1.02259 1.04559 1.06020 1.07829 1.08899 1.09482 1.10992 1.13366 1.14527 1.18199 1.22485 1.24785 1.29378 1.33608 1.38503 1.47611 1.65089 1.68153 1.79052 22.34734 22.41465 22.52989 22.53962 22.60164 22.63429 31.42202 31.43878 31.52508 41.51654 41.54375 41.55725 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 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 -18.77125 -18.76286 -18.72851 -14.05949 -14.04010 -14.02378 -10.03187 -9.99610 -9.94429 -9.93408 -9.93147 -9.90317 -0.97027 -0.96452 -0.91945 -0.90683 -0.83656 -0.77370 -0.68147 -0.65304 -0.61190 -0.59819 -0.55181 -0.53789 -0.51083 -0.47712 -0.45815 -0.44370 -0.42828 -0.40330 -0.40190 -0.38424 -0.37830 -0.37205 -0.36759 -0.36540 -0.35040 -0.33387 -0.31687 -0.27918 -0.27228 -0.23697 -0.22899 -0.21941 -0.21441 -0.21101 -0.20106 -0.05081 0.01556 0.02277 0.05129 0.07430 0.07653 0.09794 0.10377 0.10765 0.11586 0.12204 0.14092 0.14748 0.15129 0.16200 0.16593 0.17706 0.17855 0.18325 0.19273 0.19841 0.21045 0.22126 0.24261 0.25300 0.25702 0.26321 0.28180 0.28501 0.29803 0.30172 0.31773 0.32140 0.33198 0.33675 0.36886 0.38237 0.39857 0.41880 0.43318 0.44660 0.46473 0.47494 0.48881 0.50695 0.52480 0.53646 0.55510 0.59295 0.60730 0.63508 0.64445 0.70859 0.72742 0.74936 0.77847 0.79529 0.82259 0.83709 0.85161 0.85805 0.86751 0.89889 0.90518 0.91036 0.94631 0.98626 1.00681 1.02259 1.04559 1.06020 1.07829 1.08899 1.09482 1.10992 1.13366 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13238 0.85936 0.94540 0.90592 1.03700 1.20325 1.17722 0.23510 0.38240 0.39939 1.13244 0.85932 0.94883 0.90575 1.20902 1.02915 1.15785 0.43420 0.23857 0.35669 1.13253 0.85919 0.97717 0.84017 1.30094 1.06217 1.01766 0.45166 0.39082 0.21794 1.15994 0.83004 0.90462 0.78884 0.84487 0.86862 1.14467 -0.06383 0.26578 0.23841 1.15916 0.83119 0.83075 0.70316 0.92501 1.20207 0.97166 0.12737 0.48451 0.16893 1.15909 0.83139 0.82069 0.72127 0.96527 1.21238 0.97265 0.22261 0.56440 0.17971 1.17457 0.81391 0.75649 0.60505 0.82239 0.73061 0.92900 0.05751 0.03958 0.15773 1.17439 0.81411 0.77137 0.31945 0.87813 0.79609 0.88097 -0.09192 0.23037 0.05020 1.17417 0.81434 0.72327 0.70962 0.95804 0.91579 0.86790 0.29953 0.17897 0.14749 1.17437 0.81431 0.74891 0.66946 0.76686 0.95324 0.90918 0.09885 0.19370 0.17276 1.17436 0.81434 0.74832 0.67003 0.95352 0.87168 0.80655 0.20014 0.15953 0.11421 1.17452 0.81457 0.79911 0.10211 0.84238 0.77686 0.86578 0.13039 0.15215 0.04753 0.51165 0.27295 0.50516 0.27197 0.50374 0.19812 0.50471 0.26663 0.51027 0.24641 0.51259 0.28487 0.51419 0.25386 0.51349 0.25835 0.51171 0.25295 0.51240 0.28035 0.49567 0.21051 0.48736 0.16800 0.49409 0.20439 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 O O O N N N C C C C C C H H H H H H H H H H H H H -0.277433 -0.271826 -0.250254 0.018041 -0.403815 -0.649448 -0.086850 0.176844 -0.789114 -0.501641 -0.512687 0.294602 0.215394 0.222867 0.298142 0.228653 0.243320 0.202538 0.231943 0.228154 0.235335 0.207243 0.293823 0.344647 0.301523 0.00000 3.05671001e-01 2.37461159e-01 -1.43122034e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7769 0.6036 -3.6378 3.7685 -56.0819 -71.3592 -71.2186 4.1722 -20.5075 -0.4975 10.1380 -5.1393 -4.9987 4.1722 -20.5075 -0.4975 85.4819 -26.3083 -4.2782 -7.3828 -20.1132 -27.1489 -2.9649 -7.5372 12.2829 -5.2082 -2203.6945 -428.1266 -530.5696 8.7384 -169.6241 -130.3554 -47.6661 -79.8236 -62.0417 -536.1820 -572.4851 -157.0531 -18.2505 -17.3597 -45.3334 0 -625.5456836 6.096E-9 2.404E-5 7.5373247,-3.8209241,-3.7164006,3.1019574,-15.2468441,-0.3698824 C01 [X(C6H13N3O3)] 0.305671 0.2374612 -1.4312203 @ 0.000006685 0.000014380 0.000019215 0.000004341 0.000060056 0.000032481 -0.000004149 -0.000016258 -0.000044447 0.000022913 -0.000028262 -0.000042489 0.000002608 0.000027316 0.000022498 -0.000054511 -0.000004530 -0.000049245 0.000011487 -0.000072123 -0.000044447 -0.000045586 0.000044745 0.000048352 -0.000001079 -0.000020274 -0.000006213 0.000005377 -0.000001469 -0.000004825 -0.000018000 -0.000027292 -0.000039626 -0.000003087 0.000007873 0.000075010 0.000000378 0.000003903 0.000002075 -0.000010984 0.000011398 0.000006850 0.000000090 -0.000005091 0.000000294 0.000011375 0.000008551 -0.000011133 -0.000003380 0.000000760 -0.000000629 -0.000000001 -0.000003227 -0.000002317 -0.000007930 0.000001879 -0.000002179 0.000001996 0.000006003 0.000013499 0.000006185 0.000003568 0.000010275 0.000004729 -0.000001934 0.000012271 0.000027177 -0.000004463 0.000003280 0.000023751 0.000004104 0.000012223 0.000019614 -0.000009612 -0.000010773 162.08249999999998 AuxInfo=1/0/N:9,10,11,8,7,12,6,4,5,3,1,2/E:(2,3)(11,12)/CRV:4.3,6.3,8.2,10.1/rA:25OOO1N2NNCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s2;s4s7;s8;s1;s2;s3s5s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000247073 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.08249999999998 0 1 AuxInfo=1/0/N:9,10,11,8,7,12,6,4,5,3,1,2/E:(2,3)(11,12)/CRV:4.3,6.3,8.2,10.1/rA:25OOO1N2NNCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s2;s4s7;s8;s1;s2;s3s5s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13884.inp" -scrdir="/scratch/" chk=000247073-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 000247073 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 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000160 0.000037 0.059086 0.023437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.315208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.2191472566 146 340 146 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 25 25 25 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 0 162.08249999999998 AuxInfo=1/0/N:9,10,11,8,7,12,6,4,5,3,1,2/E:(2,3)(11,12)/CRV:4.3,6.3,8.2,10.1/rA:25OOO1N2NNCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s2;s4s7;s8;s1;s2;s3s5s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350749 0.000000 6.161178 5.749418 0.000000 3.456519 3.302405 2.818271 0.000000 4.610236 4.474881 2.369812 1.383947 0.000000 6.912714 6.736508 2.333260 3.624552 2.339367 0.000000 1.433883 1.485925 5.013175 2.379284 3.667735 5.983801 0.000000 2.386301 2.459784 4.129647 1.317840 2.313863 4.651213 1.512367 0.000000 2.887926 3.178812 5.116942 2.533534 2.870307 4.975885 2.606144 1.514047 0.000000 1.471713 2.885506 7.214084 4.673038 5.932981 8.224654 2.428483 3.735567 4.325274 0.000000 3.644584 1.469410 5.345961 3.501914 4.610689 6.644744 2.456357 3.174452 4.137878 4.032826 0.000000 5.829794 5.568454 1.255765 2.418770 1.418696 1.397858 4.793626 3.608871 4.287848 7.056794 5.412890 0.000000 2.125633 2.125341 4.655847 2.454800 3.837077 6.013677 1.114951 2.164162 3.531759 2.682797 2.537291 4.706246 0.000000 3.848094 3.551624 5.139359 2.899359 2.899059 4.754849 3.340974 2.183908 1.108952 5.227364 4.266958 4.227906 4.235474 0.000000 2.484153 2.964916 6.106043 3.390393 3.933756 6.074753 2.625205 2.145856 1.099301 3.791112 4.190682 5.349278 3.699965 1.790327 0.000000 3.380591 4.179139 5.253511 2.917547 2.941767 4.783851 3.350408 2.178205 1.108795 4.836318 5.151021 4.298068 4.154201 1.796401 1.782358 0.000000 2.127812 2.567722 7.637646 5.099658 6.378804 8.703091 2.723917 4.123190 4.660959 1.103840 3.640358 7.510489 3.050259 5.403498 4.029424 5.355163 0.000000 2.133898 3.345516 7.002690 4.737993 6.057148 8.260865 2.714135 4.064664 4.944274 1.109659 4.189819 7.019986 2.492035 5.862039 4.603429 5.405288 1.810376 0.000000 2.061543 3.838251 8.041959 5.453467 6.623543 8.887135 3.332830 4.445310 4.778054 1.100461 5.080528 7.797579 3.670835 5.738815 4.115411 5.120824 1.810194 1.806519 0.000000 4.385858 2.062320 6.252923 4.491561 5.495314 7.458653 3.373208 4.073833 4.796729 4.626347 1.101255 6.295795 3.575844 4.773558 4.711251 5.872305 4.000082 4.891094 5.619670 0.000000 4.108668 2.141961 4.457639 2.929414 3.837325 5.703629 2.744707 2.925569 3.913521 4.780585 1.107402 4.513223 2.804394 3.862618 4.236921 4.882997 4.555117 4.910575 5.809457 1.806691 0.000000 3.876922 2.138777 5.403649 3.831686 5.047308 7.016242 2.744080 3.693859 4.881167 3.988411 1.109836 5.691374 2.370823 5.155910 4.956106 5.804515 3.647902 3.856831 5.084409 1.807983 1.800252 0.000000 4.795893 4.771476 3.267930 2.105510 1.028240 2.496093 4.039852 2.542400 2.499979 6.214506 5.095392 2.125916 4.446591 2.346785 3.597834 2.388218 6.651080 6.496773 6.799340 5.883767 4.361820 5.685917 0.000000 7.812715 7.570428 2.538464 4.457253 3.262935 1.016745 6.835580 5.569936 5.977426 9.079355 7.349597 2.062047 6.761286 5.740854 7.074886 5.794098 9.556881 9.040579 9.769953 8.152784 6.369499 7.645443 3.507767 0.000000 6.971241 6.945199 3.259715 3.934234 2.559774 1.017994 6.183287 4.742435 4.757194 8.358645 7.028358 2.143868 6.373035 4.480100 5.843043 4.412103 8.858346 8.505823 8.931239 7.808981 6.129964 7.507816 2.296559 1.752452 0.000000 C6H13N3O3 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 0 162.08249999999998 AuxInfo=1/0/N:9,10,11,8,7,12,6,4,5,3,1,2/E:(2,3)(11,12)/CRV:4.3,6.3,8.2,10.1/rA:25OOO1N2NNCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s2;s4s7;s8;s1;s2;s3s5s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6935908 0.4043601 0.3753057 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= 4851 NPrTT= 24601 LenC2= 4471 LenP2D= 15095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.48D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -625.273691977349 -625.108693537293 0.164998440056 -625.452848461149 -0.344154923856 -625.516009160041 -0.063160698892 -625.533062448860 -0.017053288818 -625.544764287378 -0.011701838518 -625.545526874917 -0.000762587539 -625.545581387681 -0.000054512765 -625.545589560760 -0.000008173079 -625.545712983963 -0.000123423203 -625.545712198891 0.000000785072 -625.545713283014 -0.000001084123 -625.545713281393 0.000000001622 -625.545713300360 -0.000000018967 -625.545713301968 -0.000000001608 -625.545713302025 -0.000000000058 -625.545713302070 -0.000000000045 -625.545713302075 -0.000000000005 -625.545713302 18 6.227460317732e+02 -2.924996540863e+03 9.464856485316e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178156. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 2.28D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 7.56D+01 2.09D+00. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 1.90D-01 5.02D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 1.00D-04 1.05D-03. 43 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 5.10D-09 6.76D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 6.31D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.830 -2.567 93.215 0.696 -8.911 77.147 228.643 -13.285 162.756 12.559 -30.464 130.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843.800S 2018-01-29T00:16:46.000+01:00 -18.77125 -18.76286 -18.72851 -14.05949 -14.04012 -14.02378 -10.03186 -9.99611 -9.94429 -9.93408 -9.93148 -9.90317 -0.97027 -0.96452 -0.91945 -0.90683 -0.83656 -0.77370 -0.68147 -0.65303 -0.61190 -0.59819 -0.55181 -0.53789 -0.51083 -0.47712 -0.45815 -0.44370 -0.42828 -0.40330 -0.40190 -0.38424 -0.37830 -0.37205 -0.36759 -0.36540 -0.35039 -0.33387 -0.31687 -0.27918 -0.27228 -0.23698 -0.22899 -0.21941 -0.21441 -0.21101 -0.20106 -0.05081 0.01556 0.02277 0.05128 0.07429 0.07654 0.09794 0.10377 0.10764 0.11585 0.12202 0.14090 0.14747 0.15129 0.16200 0.16592 0.17708 0.17854 0.18324 0.19273 0.19841 0.21045 0.22127 0.24262 0.25302 0.25702 0.26319 0.28179 0.28503 0.29803 0.30173 0.31772 0.32142 0.33199 0.33675 0.36891 0.38237 0.39851 0.41877 0.43311 0.44659 0.46472 0.47494 0.48875 0.50688 0.52478 0.53643 0.55511 0.59295 0.60730 0.63508 0.64450 0.70859 0.72740 0.74937 0.77847 0.79529 0.82259 0.83710 0.85160 0.85805 0.86752 0.89888 0.90519 0.91036 0.94631 0.98626 1.00680 1.02258 1.04557 1.06019 1.07830 1.08899 1.09483 1.10991 1.13365 1.14528 1.18202 1.22487 1.24786 1.29377 1.33612 1.38498 1.47611 1.65090 1.68153 1.79049 22.34734 22.41465 22.52988 22.53962 22.60164 22.63429 31.42202 31.43878 31.52507 41.51654 41.54376 41.55725 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 O O O N N N C C C C C C H H H H H H H H H H H H H -0.277322 -0.271686 -0.250323 0.018043 -0.403865 -0.649462 -0.087449 0.176831 -0.789112 -0.501585 -0.512660 0.294763 0.215533 0.222873 0.298181 0.228656 0.243339 0.202553 0.231928 0.228157 0.235337 0.207268 0.293843 0.344638 0.301519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N N C C C C C C -0.277322 -0.271686 -0.250323 0.018043 -0.110022 -0.003305 0.128084 0.176831 -0.039401 0.176235 0.158102 0.294763 0.00000 -2.98541930e-01 -1.10253804e+00 9.45322482e-01 1.48829880e+02 -2.56741157e+00 9.32152745e+01 6.96232340e-01 -8.91087860e+00 7.71467007e+01 -4.0265 -0.0010 0.0003 0.0008 6.3501 11.8402 29.7277 36.9081 71.6216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6623 36.8638 71.6080 86.8793 97.4949 111.2802 120.6948 148.3166 161.6990 180.1718 243.8901 260.5874 276.6512 287.8489 323.2391 333.5707 427.3377 477.7646 491.3147 521.4203 534.1936 588.3292 598.8382 683.2241 712.0466 832.8421 861.3665 924.8946 943.1358 993.3529 999.6361 1029.1675 1045.9402 1069.0225 1110.4944 1114.5325 1128.7643 1144.3921 1169.3644 1271.4924 1299.8553 1319.0363 1337.6962 1387.0400 1425.8151 1434.0121 1446.3595 1455.8772 1456.0467 1473.1526 1476.1698 1480.6017 1503.3256 1601.3110 1608.3672 1683.4825 2930.5318 2947.4897 2957.7355 2960.2898 3031.2455 3032.1899 3063.9660 3109.6944 3122.4004 3123.1461 3418.9888 3537.7775 3695.2144 4.7717 3.5454 2.6415 3.0781 2.5692 1.4502 1.7910 1.5449 1.3581 2.3392 2.9526 4.4740 1.5961 3.0782 3.4112 3.0377 3.3384 2.9794 1.2724 1.7937 4.4749 3.1179 2.9414 3.6906 8.4775 4.5596 4.8498 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