Gaussian 09 GINC-KIMIK2065 CBGUSER 000011961 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:8,5,13,11,12,6,7,4,10,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5;s1s3s4;s1s2s5;s6;s7;s11s12;s5;s5;s6;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25673.inp" -scrdir="/scratch/" chk=000011961.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 11 11 12 12 13 9 10 10 9 6 7 9 8 10 14 15 11 16 12 17 18 19 20 13 21 13 22 23 1.359 1.3689 1.223 1.2209 1.3791 1.3792 1.4864 1.5187 1.5125 1.0952 1.0952 1.3948 1.0859 1.3948 1.0858 1.0951 1.0944 1.0951 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 6 6 7 8 8 8 10 10 14 4 4 11 4 4 12 5 5 5 18 18 19 1 1 3 1 1 2 6 6 13 7 7 13 11 11 12 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 7 9 9 10 14 15 14 15 15 11 16 16 12 17 17 18 19 20 19 20 20 3 4 4 2 5 5 13 21 21 13 22 22 12 23 23 117.8748 122.3111 118.8411 118.8478 112.1903 109.3331 109.2545 108.4279 108.4553 109.1301 118.8499 121.8362 119.3134 118.8368 122.6681 118.4884 111.0405 110.3914 111.0441 108.2317 107.7989 108.2219 127.616 109.72 122.6628 127.1238 108.195 124.6812 119.9936 120.0144 119.992 120.0011 120.0235 119.9751 120.0074 119.9967 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 9 9 7 7 9 9 6 6 9 9 6 6 7 7 10 10 10 14 14 14 15 15 15 8 8 14 14 15 15 4 4 16 16 4 4 17 17 6 6 21 21 7 7 22 22 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 4 2 5 11 16 11 16 12 17 12 17 1 3 1 3 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 -0.01 -179.601 0.0097 179.9681 0.0102 179.7798 179.9878 -0.2426 0.0008 179.0468 -179.9767 -0.9307 149.6205 -29.9946 -30.4011 149.9838 59.8771 179.9177 -60.0515 -179.7979 -59.7572 60.2736 -60.4292 59.6114 179.6422 -179.1819 0.7777 59.9693 -120.0711 -58.413 121.5466 -0.0152 179.9538 -179.7908 0.1783 -0.0068 179.781 -179.0931 0.6947 0.0095 -179.9523 -179.9596 0.0786 0.0017 179.9635 -179.7863 0.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 25056 LenC2= 4438 LenP2D= 15200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.65D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00479 0.00523 0.01253 0.01909 0.02021 0.02074 0.02158 0.02158 0.02160 0.02193 0.02248 0.02260 0.02319 0.03723 0.04689 0.05107 0.05384 0.05646 0.05685 0.09491 0.13264 0.14535 0.15851 0.15987 0.15998 0.16000 0.16009 0.16012 0.16120 0.18045 0.21963 0.22010 0.22114 0.23613 0.24705 0.24944 0.25436 0.27285 0.27721 0.30581 0.32034 0.34082 0.34203 0.34238 0.34292 0.34384 0.35233 0.35262 0.35268 0.35284 0.35526 0.37608 0.42466 0.42706 0.45859 0.46412 0.46912 0.48947 0.51553 0.53647 0.90581 0.94582 RFO step: Lambda=-9.25637532D-09. 1 2 0.00047282 0.00000021 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.72714 2.73466 2.33638 2.34994 2.68554 2.68257 2.80997 2.90765 2.86512 2.09118 2.09416 2.66196 2.06935 2.66559 2.06590 2.08444 2.08594 2.08542 2.67619 2.06939 2.67440 2.06962 2.07066 2.12361 2.09407 2.05396 2.13515 1.97048 1.95072 1.94196 1.88548 1.86871 1.83971 2.09391 2.07192 2.11735 2.09073 2.08239 2.11006 1.93637 1.92394 1.94004 1.89429 1.87537 1.89222 2.13254 1.94327 2.20587 2.14452 1.90235 2.23539 2.09427 2.09341 2.09550 2.09691 2.09235 2.09393 2.09648 2.09337 2.09333 -0.50031 2.69678 -0.51654 2.66795 -0.00116 -3.13958 3.13733 -0.00109 0.00150 -3.13890 -3.13684 0.00595 3.06349 -0.01975 -0.08128 3.11866 1.01073 3.10958 -1.07496 3.14070 -1.04364 1.05500 -1.09099 1.00786 3.10651 3.00458 -0.09123 0.83835 -2.25746 -1.13549 2.05187 0.00071 -3.14025 3.13905 -0.00191 -0.00140 3.14051 3.13898 -0.00230 -0.00061 -3.14149 3.14035 -0.00053 0.00096 -3.14135 -3.14095 -0.00007 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -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 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 -0.00018 -0.00020 0.00004 0.00006 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00018 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 0.00005 -0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00029 0.00029 -0.00021 -0.00013 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00026 0.00026 0.00025 0.00026 -0.00026 -0.00025 -0.00025 -0.00016 -0.00015 -0.00015 -0.00020 -0.00019 -0.00019 -0.00072 -0.00064 -0.00082 -0.00074 -0.00079 -0.00071 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00017 0.00015 -0.00018 -0.00024 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00023 -0.00026 -0.00024 -0.00026 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007 0.00005 0.00004 0.00005 -0.00012 -0.00019 -0.00015 -0.00022 -0.00014 -0.00020 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00020 -0.00020 0.00004 0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00017 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00005 0.00006 -0.00003 -0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00007 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00046 0.00044 -0.00039 -0.00038 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00023 -0.00022 -0.00022 -0.00009 -0.00009 -0.00008 -0.00015 -0.00015 -0.00015 -0.00084 -0.00083 -0.00096 -0.00095 -0.00092 -0.00091 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 2.72694 2.73446 2.33643 2.35000 2.68555 2.68259 2.80995 2.90763 2.86510 2.09118 2.09419 2.66195 2.06935 2.66558 2.06591 2.08444 2.08594 2.08542 2.67620 2.06939 2.67441 2.06962 2.07066 2.12378 2.09406 2.05397 2.13515 1.97049 1.95077 1.94190 1.88554 1.86867 1.83967 2.09391 2.07188 2.11739 2.09074 2.08236 2.11008 1.93636 1.92393 1.94005 1.89430 1.87536 1.89223 2.13257 1.94328 2.20583 2.14453 1.90242 2.23531 2.09427 2.09341 2.09550 2.09691 2.09236 2.09392 2.09649 2.09337 2.09333 -0.49986 2.69723 -0.51693 2.66758 -0.00116 -3.13957 3.13731 -0.00110 0.00151 -3.13889 -3.13681 0.00597 3.06352 -0.01974 -0.08127 3.11866 1.01050 3.10936 -1.07518 3.14060 -1.04373 1.05492 -1.09114 1.00771 3.10636 3.00374 -0.09206 0.83739 -2.25842 -1.13642 2.05096 0.00070 -3.14026 3.13903 -0.00192 -0.00141 3.14050 3.13897 -0.00231 -0.00060 -3.14146 3.14036 -0.00051 0.00096 -3.14136 -3.14095 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.001943 0.000473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314849e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 11 11 12 12 13 9 10 10 9 6 7 9 8 10 14 15 11 16 12 17 18 19 20 13 21 13 22 23 1.4431 1.4471 1.2364 1.2435 1.4211 1.4196 1.487 1.5387 1.5162 1.1066 1.1082 1.4087 1.0951 1.4106 1.0932 1.103 1.1038 1.1036 1.4162 1.0951 1.4152 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 7 8 8 8 10 10 14 4 4 11 4 4 12 5 5 5 18 18 19 1 1 3 1 1 2 6 6 13 7 7 13 11 11 12 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 7 9 9 10 14 15 14 15 15 11 16 16 12 17 17 18 19 20 19 20 20 3 4 4 2 5 5 13 21 21 13 22 22 12 23 23 121.6741 119.9813 117.6831 122.3353 112.9004 111.768 111.2659 108.0301 107.0689 105.4078 119.972 118.7124 121.3153 119.79 119.3122 120.8978 110.9457 110.2337 111.1561 108.5349 107.4508 108.4165 122.1853 111.3412 126.387 122.8718 108.9966 128.0784 119.9927 119.9438 120.0635 120.1442 119.8826 119.9732 120.1197 119.9412 119.939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 9 9 7 7 9 9 6 6 9 9 6 6 7 7 10 10 10 14 14 14 15 15 15 8 8 14 14 15 15 4 4 16 16 4 4 17 17 6 6 21 21 7 7 22 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 4 2 5 11 16 11 16 12 17 12 17 1 3 1 3 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 -28.6659 154.5143 -29.5957 152.8623 -0.0664 -179.8847 179.7557 -0.0627 0.086 -179.8455 -179.7275 0.341 175.5251 -1.1314 -4.6573 178.6862 57.9106 178.1656 -61.5908 179.9486 -59.7964 60.4472 -62.5089 57.7462 177.9898 172.15 -5.2273 48.0341 -129.3432 -65.059 117.5637 0.0408 -179.9229 179.8543 -0.1094 -0.0803 179.9379 179.8501 -0.1318 -0.035 -179.994 179.9287 -0.0303 0.0549 -179.9861 -179.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:8,5,13,11,12,6,7,4,10,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5;s1s3s4;s1s2s5;s6;s7;s11s12;s5;s5;s6;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321773 0.000000 2.315798 2.605215 0.000000 2.327916 4.213765 2.378800 0.000000 2.335496 2.426638 4.235180 4.634394 0.000000 3.546138 5.144106 2.874727 1.379076 5.855513 0.000000 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-0.00068 -0.00034 0.00006 -0.00005 -0.00006 -0.00001 -0.00002 0.00076 -0.00147 0.00214 -0.00041 -0.00032 0.00159 0.00007 0.00181 0.00004 0.00381 -0.00032 0.00268 -0.00233 -0.00186 0.00282 0.00029 -0.00482 0.01042 -0.00387 0.00682 0.02740 0.00778 -0.04547 -0.00553 -0.08881 -0.01007 0.01327 -0.05919 0.00972 -0.04614 -0.00154 -0.08113 -0.01333 0.00426 0.11045 0.12161 -0.03154 0.00221 0.03505 -0.01249 -0.00728 0.00435 -0.00414 0.01468 -0.00925 0.00578 0.00039 -0.25961 0.37118 -0.30057 -0.55602 -0.50897 -0.46443 -0.26030 0.05070 0.10265 0.12859 0.07098 0.12835 0.26656 -0.00806 -0.00764 -0.94562 -0.21242 -0.59038 -0.19789 0.21957 0.35064 0.08642 -0.15863 -0.00995 0.77638 -0.00912 -0.42214 0.01709 -0.11749 0.47275 0.59812 -1.46860 1.05054 -1.87614 -1.61943 0.65913 -0.01938 0.36626 -0.41309 -0.41698 -0.21557 0.20492 0.18464 0.31850 -0.32636 0.45807 0.26703 0.25282 -2.85395 -0.11575 1.28093 0.90603 -0.02429 -1.95071 0.23375 -0.55620 0.22488 0.02459 -0.05144 0.74312 0.17254 0.01445 -0.33379 0.06368 -0.58635 0.12207 0.52148 -0.78734 -0.50908 0.04654 -0.43485 -0.09060 -0.06820 -0.31869 0.26541 -2.63500 0.74866 0.25715 2.20952 2.67351 -0.12322 -0.25743 -2.32559 -0.11299 0.04870 -0.05869 -0.06498 0.00627 0.09250 0.00087 0.05605 -0.10576 0.01013 0.05289 0.01018 -0.01994 0.00229 0.00514 0.00151 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13229 0.85928 0.95234 0.86184 1.04573 1.21192 1.22574 0.13255 0.35233 0.45688 1.13254 0.85911 0.98366 0.84167 1.27322 1.12793 0.97971 0.38092 0.22368 0.34531 1.13251 0.85913 0.98041 0.84617 1.33559 1.06679 0.98449 0.40496 0.20453 0.34171 1.17427 0.81382 0.75844 0.41406 0.90346 0.93033 0.82052 -0.05982 -0.17133 0.16825 1.17419 0.81418 0.72774 0.62350 0.88825 0.88368 0.93679 0.07535 0.16902 0.20931 1.17434 0.81398 0.75498 0.53907 0.92122 0.94222 0.77379 0.04686 0.19182 0.20863 1.17434 0.81396 0.75476 0.53807 0.94480 0.91611 0.77837 0.10710 0.08951 0.22344 1.17419 0.81439 0.72573 0.67280 0.85678 0.93364 0.93936 0.11575 0.19599 0.23443 1.17448 0.81383 0.80572 0.20600 0.90453 0.84795 0.75127 0.07437 0.09382 0.16385 1.17457 0.81395 0.80880 0.22182 0.81083 0.92486 0.73273 0.03635 0.06151 0.15359 1.17438 0.81411 0.75698 0.50723 0.93270 0.91593 0.77743 0.08100 0.04035 0.22643 1.17438 0.81411 0.75651 0.50483 0.91839 0.93095 0.77678 -0.03356 0.16888 0.21856 1.17440 0.81412 0.75969 0.50724 0.94257 0.91088 0.76542 0.14061 0.01445 0.20053 0.51148 0.24724 0.51116 0.24233 0.51531 0.21249 0.51734 0.22432 0.51215 0.25567 0.51461 0.26591 0.51223 0.25563 0.51961 0.23971 0.52002 0.24201 0.51967 0.24059 1.8415 -4.2711 -0.8363 4.7257 -65.2116 -77.6352 -75.2704 8.6761 0.0640 -4.6950 7.4941 -4.9294 -2.5647 8.6761 0.0640 -4.6950 57.1414 -7.9687 3.1272 24.7557 -24.2264 -12.1301 -5.8896 5.4271 -1.6577 -4.6345 -3230.7666 -617.6557 -134.0505 26.4767 -28.8586 -19.7797 -17.2444 -2.5064 8.2540 -653.2011 -611.0084 -123.2375 -20.8363 3.3106 -6.1600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:8,5,13,11,12,6,7,4,10,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5;s1s3s4;s1s2s5;s6;s7;s11s12;s5;s5;s6;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359009 0.000000 2.353900 2.977640 0.000000 2.419839 4.226897 2.439543 0.000000 2.412731 2.477801 4.213306 4.823256 0.000000 3.728947 5.267748 2.896452 1.421125 6.130306 0.000000 2.777138 4.801883 3.707513 1.419556 4.929156 2.459871 0.000000 3.796167 2.913458 5.318161 6.205060 1.538660 7.481024 6.337336 0.000000 1.443140 2.939361 1.243535 1.486972 3.738825 2.488807 2.546427 5.033014 0.000000 1.447120 1.236362 2.925790 3.747646 1.516156 4.969060 4.131105 2.545932 2.523883 0.000000 4.868850 6.532281 4.303908 2.450320 7.264473 1.408650 2.834247 8.654129 3.790053 6.182154 0.000000 4.187112 6.164430 4.885619 2.448368 6.287529 2.830529 1.410570 7.690618 3.828112 5.533584 2.453554 0.000000 5.052404 6.914694 5.125496 2.826549 7.332495 2.446288 2.448994 8.746843 4.312673 6.418539 1.416180 1.415233 0.000000 2.545889 3.197418 4.729916 4.776474 1.106605 6.166549 4.560235 2.203390 3.985596 2.135862 7.146759 5.822145 7.001809 0.000000 2.668263 3.131153 4.197217 4.941848 1.108182 6.168463 5.149403 2.198278 3.835546 2.124415 7.322308 6.490301 7.461207 1.761896 0.000000 4.074880 5.272805 2.561554 2.171170 6.387610 1.095052 3.442899 7.657234 2.661981 5.140878 2.187899 3.925341 3.447852 6.604049 6.360753 0.000000 2.399751 4.433712 4.009540 2.174813 4.182883 3.445671 1.093229 5.560748 2.766772 3.618223 3.927386 2.183712 3.445364 3.651594 4.498142 4.336000 0.000000 4.163593 2.836996 5.216844 6.516427 2.190345 7.680760 6.868413 1.103040 5.193774 2.801521 8.945797 8.261745 9.202437 3.118665 2.568533 7.700374 6.214987 0.000000 4.588926 3.999700 6.229778 6.999933 2.181906 8.308992 7.017009 1.103830 5.892573 3.495291 9.439993 8.329491 9.450350 2.547658 2.528026 8.530381 6.165562 1.791431 0.000000 4.104934 2.943207 5.684036 6.413172 2.193389 7.703551 6.452724 1.103554 5.330297 2.833281 8.824649 7.760568 8.850931 2.565533 3.117767 7.930434 5.641973 1.778936 1.790515 0.000000 5.848307 7.387461 4.969404 3.443206 8.252196 2.173345 3.929315 9.625069 4.661294 7.121448 1.095072 3.445644 2.181409 8.191038 8.271273 2.524443 5.022457 9.851664 10.433078 9.808178 0.000000 4.823563 6.805120 5.846435 3.441322 6.681398 3.925718 2.174517 8.046154 4.716903 6.103867 3.445295 1.095195 2.179688 6.053941 6.932035 5.020532 2.517632 8.729660 8.595585 8.058050 4.349586 0.000000 6.119520 7.982305 6.200584 3.922293 8.359654 3.438174 3.440543 9.774090 5.408336 7.484572 2.180651 2.179775 1.095745 7.967371 8.489913 4.355438 4.351229 10.263830 10.451208 9.851656 2.511666 2.509250 0.000000 2.1217963 0.3663071 0.3245730 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 25056 LenC2= 4400 LenP2D= 15011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.607572352019 -611.688760298999 -0.081187946980 -611.773035057644 -0.084274758645 -611.279650589466 0.493384468178 -611.925277331606 -0.645626742140 -611.950099775380 -0.024822443774 -611.952646434436 -0.002546659056 -611.952739671655 -0.000093237219 -611.952776471706 -0.000036800051 -611.952778207134 -0.000001735428 -611.952799942948 -0.000021735814 -611.952799372201 0.000000570746 -611.952800155501 -0.000000783300 -611.952800144224 0.000000011278 -611.952800166559 -0.000000022336 -611.952800166715 -0.000000000156 -611.952800166712 0.000000000003 -611.952800166738 -0.000000000026 -611.952800167 18 6.100785504450e+02 -2.916558439958e+03 9.510917492790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.24486494e-01 -1.68038159e+00 -3.29012646e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000414809 -0.022309149 -0.002757362 -0.010294603 0.024340936 0.004183934 -0.010837499 0.036978280 0.004431663 -0.036380165 0.007014983 0.001023375 -0.005367491 0.002140798 -0.000363049 0.018735783 0.017254750 -0.007380182 0.008168463 -0.027358541 0.006917026 -0.006352858 0.001498386 0.000366457 0.062405654 0.006665681 0.001477749 -0.048124645 -0.026550766 -0.004728325 0.008400744 0.008864721 -0.004354096 0.002302013 -0.012162705 0.004639298 0.012195353 -0.005269412 -0.000837794 0.006018125 -0.006918169 0.001898703 0.006383567 -0.005819237 -0.003694174 -0.005156663 0.004976523 0.000217020 -0.006740595 -0.000034053 -0.000220224 -0.002152802 0.003989911 -0.002994546 -0.003273599 -0.005515526 -0.001100167 -0.002395920 0.002818389 0.004099579 0.004527681 0.003641367 -0.002308308 0.001395405 -0.005872314 0.001987760 0.006129244 -0.002374853 -0.000504336 0.062405654 0.014113819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.977424156334 -611.977431546941 -0.000007390608 -611.977431170475 0.000000376466 -611.977431585613 -0.000000415138 -611.977431588014 -0.000000002400 -611.977431589632 -0.000000001618 -611.977431589690 -0.000000000058 -611.977431589690 0.000000000000 -611.977431590 8 6.090287282504e+02 -2.878923762869e+03 9.330264801408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818478 -18.780826 -18.775775 -10.046311 -10.045353 -9.939815 -9.929883 -9.928417 -9.926912 -9.926795 -9.925981 -9.925446 -9.896360 -1.029675 -0.982955 -0.936996 -0.798449 -0.729362 -0.710743 -0.694996 -0.638552 -0.589664 -0.566568 -0.545328 -0.499468 -0.463689 -0.450857 -0.439182 -0.426408 -0.420009 -0.406603 -0.399447 -0.392878 -0.390993 -0.367122 -0.350214 -0.343646 -0.334262 -0.331923 -0.329149 -0.316703 -0.314439 -0.279506 -0.252647 -0.246572 -0.245907 -0.233411 -0.105155 -0.062569 -0.055605 -0.008304 0.057698 0.082378 0.092936 0.095658 0.108334 0.117670 0.126098 0.139804 0.144683 0.153617 0.157575 0.163122 0.170664 0.183043 0.185324 0.193398 0.198166 0.209619 0.235278 0.239705 0.251959 0.261204 0.264721 0.267260 0.280004 0.292842 0.303605 0.314831 0.320113 0.336957 0.345632 0.349843 0.361554 0.364595 0.370171 0.379500 0.382039 0.387509 0.396406 0.411578 0.424291 0.438047 0.453006 0.455217 0.475625 0.481633 0.510061 0.525297 0.575140 0.585774 0.593563 0.609133 0.641147 0.646013 0.653347 0.684999 0.712726 0.716836 0.758966 0.781040 0.838319 0.864035 0.868561 0.874983 0.892790 0.899123 0.908777 0.932202 0.950525 0.969854 1.018416 1.038548 1.058474 1.073811 1.092142 1.102036 1.111608 1.165670 1.226541 1.257239 1.298000 1.334131 1.470209 1.622757 1.639929 1.717289 22.257274 22.371107 22.461546 22.535636 22.553361 22.564503 22.630905 22.642125 22.660968 22.753199 41.489405 41.504148 41.543622 29.114914 29.116494 29.116525 15.958036 15.956920 15.953915 15.956207 15.954639 15.956478 15.954617 15.955806 15.955833 15.957559 2.477133 2.715162 2.881346 1.515814 1.538468 1.610563 1.621709 1.725413 1.544325 1.483650 1.668092 1.243264 1.579937 1.492196 1.364914 1.918789 1.467620 1.278309 1.871501 1.352819 1.750526 1.626584 1.387974 1.480363 1.313511 1.420173 1.654146 1.472946 1.280838 2.439468 2.067387 1.663587 1.218890 2.479004 1.841490 2.148471 1.409176 1.943119 2.513150 1.163471 1.794854 1.307111 1.442331 1.154205 1.287439 1.778088 1.326535 1.987424 1.114796 1.133693 1.371372 1.298395 1.154804 1.484240 1.274303 1.230473 1.740177 1.306712 1.383477 1.340979 1.342148 1.517132 1.763672 1.528068 1.384170 1.362897 1.359156 1.713374 1.700938 1.650686 1.689986 2.049360 1.442995 1.817117 1.973694 1.570457 1.871964 2.083812 2.115803 2.164766 2.036893 2.032972 1.709023 1.809347 3.241667 2.816865 2.209642 1.971046 2.145857 3.411543 2.016820 2.297181 2.260618 2.861833 2.528099 2.687754 2.520690 2.507482 2.665017 2.663376 2.815696 2.890343 2.960593 2.916862 2.813236 2.970969 2.935102 3.003393 2.909540 3.027449 2.532460 2.616712 2.622729 2.697257 2.629653 2.594672 3.118487 2.715627 2.791613 2.706446 2.908731 5.079943 5.077894 5.398583 57.410493 57.405751 57.406861 57.405747 57.404226 57.401887 57.380358 57.387503 57.396401 57.380752 105.851678 105.846505 105.838828 6.090287282504D+02 PT2097.400S 2017-04-17T02:18:04.000+02:00 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 O O O C C C C C C C C C C H H H H H H H H H H -0.230897 -0.147747 -0.156291 0.247994 -0.502023 -0.366918 -0.340454 -0.663059 0.164176 0.260985 -0.226554 -0.229836 -0.229905 0.241272 0.246516 0.272208 0.258343 0.232179 0.219479 0.232147 0.240678 0.237974 0.239734 0.00000 -9.93982 -9.92988 -9.92842 -9.92691 -9.92679 -9.92598 -9.92545 -9.89636 -1.02968 -0.98296 -0.93700 -0.79845 -0.72936 -0.71074 -0.69500 -0.63855 -0.58966 -0.56657 -0.54533 -0.49947 -0.46369 -0.45086 -0.43918 -0.42641 -0.42001 -0.40660 -0.39945 -0.39288 -0.39099 -0.36712 -0.35021 -0.34365 -0.33426 -0.33192 -0.32915 -0.31670 -0.31444 -0.27951 -0.25265 -0.24657 -0.24591 -0.23341 -0.10515 -0.06257 -0.05560 -0.00830 0.05770 0.08238 0.09294 0.09566 0.10833 0.11767 0.12610 0.13980 0.14468 0.15362 0.15757 0.16312 0.17066 0.18304 0.18532 0.19340 0.19817 0.20962 0.23528 0.23971 0.25196 0.26120 0.26472 0.26726 0.28000 0.29284 0.30360 0.31483 0.32011 0.33696 0.34563 0.34984 0.36155 0.36460 0.37017 0.37950 0.38204 0.38751 0.39641 0.41158 0.42429 0.43805 0.45301 0.45522 0.47563 0.48163 0.51006 0.52530 0.57514 0.58577 0.59356 0.60913 0.64115 0.64601 0.65335 0.68500 0.71273 0.71684 0.75897 0.78104 0.83832 0.86403 0.86856 0.87498 0.89279 0.89912 0.90878 0.93220 0.95053 0.96985 1.01842 1.03855 1.05847 1.07381 1.09214 1.10204 1.11161 1.16567 1.22654 1.25724 1.29800 1.33413 1.47021 1.62276 1.63993 1.71729 22.25727 22.37111 22.46155 22.53564 22.55336 22.56450 22.63090 22.64212 22.66097 22.75320 41.48941 41.50415 41.54362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81848 -18.78083 -18.77577 -10.04631 -10.04535 -9.93982 -9.92988 -9.92842 -9.92691 -9.92679 -9.92598 -9.92545 -9.89636 -1.02968 -0.98296 -0.93700 -0.79845 -0.72936 -0.71074 -0.69500 -0.63855 -0.58966 -0.56657 -0.54533 -0.49947 -0.46369 -0.45086 -0.43918 -0.42641 -0.42001 -0.40660 -0.39945 -0.39288 -0.39099 -0.36712 -0.35021 -0.34365 -0.33426 -0.33192 -0.32915 -0.31670 -0.31444 -0.27951 -0.25265 -0.24657 -0.24591 -0.23341 -0.10515 -0.06257 -0.05560 -0.00830 0.05770 0.08238 0.09294 0.09566 0.10833 0.11767 0.12610 0.13980 0.14468 0.15362 0.15757 0.16312 0.17066 0.18304 0.18532 0.19340 0.19817 0.20962 0.23528 0.23971 0.25196 0.26120 0.26472 0.26726 0.28000 0.29284 0.30360 0.31483 0.32011 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13240 0.85928 0.94762 0.90061 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0.00805 0.21428 0.50586 0.24867 0.50451 0.24396 0.51022 0.21850 0.51205 0.22185 0.50840 0.25471 0.51017 0.27211 0.50893 0.26266 0.51484 0.24811 0.51502 0.25088 0.51501 0.24947 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 O O O C C C C C C C C C C H H H H H H H H H H -0.331588 -0.165797 -0.188816 0.234002 -0.474564 -0.331442 -0.325602 -0.657850 0.192283 0.277664 -0.217760 -0.216167 -0.218428 0.245466 0.251528 0.271285 0.266100 0.236893 0.217721 0.228408 0.237051 0.234096 0.235519 0.00000 7.43471273e-01 -1.58812171e+00 -1.79399204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8897 -4.0366 -0.4560 4.4803 -59.0504 -75.8513 -78.3269 8.4499 4.1666 -2.1994 12.0258 -4.7751 -7.2507 8.4499 4.1666 -2.1994 42.8210 0.0422 14.4530 20.5763 -17.6884 -6.3753 -4.4016 3.8940 10.1987 -4.9285 -3293.9723 -582.3270 -171.3733 2.7450 53.9812 -53.4935 35.2553 -4.7749 44.3690 -668.4443 -672.3522 -133.2322 -20.8694 6.7018 -12.3854 0 -611.9774316 7.809E-9 1.346E-5 8.9408909,-3.5501553,-5.3907356,6.2822911,3.0977738,-1.635217 C01 [X(C10H10O3)] 0.7434713 -1.5881217 -0.1793992 @ 0.000003782 0.000038687 0.000020723 -0.000008479 0.000008660 0.000010672 -0.000004701 0.000033086 -0.000006923 -0.000015930 0.000007066 -0.000005934 -0.000001971 0.000012182 0.000014893 0.000014640 0.000001957 0.000000233 0.000008396 -0.000004938 0.000001725 0.000004753 -0.000000650 -0.000001600 -0.000018109 -0.000068156 0.000008868 0.000033075 -0.000023885 -0.000034012 -0.000005991 0.000002155 -0.000000544 -0.000006435 -0.000001553 0.000000709 0.000001890 0.000000065 -0.000000137 0.000001389 -0.000004007 -0.000005188 -0.000000069 -0.000001812 -0.000004502 -0.000004480 0.000000562 0.000000147 -0.000003677 0.000000214 0.000000023 -0.000000720 0.000000668 -0.000000310 0.000000820 -0.000001499 -0.000001275 -0.000000852 0.000001036 0.000000707 0.000000903 0.000000286 0.000000243 0.000001378 0.000000001 0.000000408 0.000000386 -0.000000125 0.000001074 168.10519999999997 AuxInfo=1/0/N:8,5,13,11,12,6,7,4,10,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5;s1s3s4;s1s2s5;s6;s7;s11s12;s5;s5;s6;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000011961 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:8,5,13,11,12,6,7,4,10,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5;s1s3s4;s1s2s5;s6;s7;s11s12;s5;s5;s6;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18422.inp" -scrdir="/scratch/" chk=000011961-Freq.chk nprocshared=8 mem=21GB #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 000011961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000095 0.000027 0.121474 0.035518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.382539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.8911157363 150 352 150 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 23 23 23 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 0 168.10519999999997 AuxInfo=1/0/N:8,5,13,11,12,6,7,4,10,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5;s1s3s4;s1s2s5;s6;s7;s11s12;s5;s5;s6;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359009 0.000000 2.353900 2.977639 0.000000 2.419839 4.226896 2.439543 0.000000 2.412731 2.477801 4.213306 4.823255 0.000000 3.728947 5.267747 2.896452 1.421125 6.130305 0.000000 2.777139 4.801883 3.707513 1.419556 4.929156 2.459870 0.000000 3.796167 2.913459 5.318161 6.205060 1.538661 7.481024 6.337336 0.000000 1.443140 2.939361 1.243535 1.486971 3.738825 2.488807 2.546426 5.033014 0.000000 1.447119 1.236362 2.925789 3.747645 1.516156 4.969059 4.131105 2.545933 2.523883 0.000000 4.868851 6.532281 4.303908 2.450320 7.264473 1.408650 2.834246 8.654130 3.790054 6.182153 0.000000 4.187113 6.164430 4.885620 2.448368 6.287529 2.830529 1.410571 7.690618 3.828112 5.533584 2.453554 0.000000 5.052405 6.914694 5.125497 2.826549 7.332495 2.446288 2.448995 8.746844 4.312674 6.418539 1.416180 1.415233 0.000000 2.545889 3.197419 4.729916 4.776474 1.106605 6.166549 4.560235 2.203391 3.985597 2.135863 7.146759 5.822145 7.001810 0.000000 2.668262 3.131154 4.197217 4.941847 1.108183 6.168463 5.149403 2.198278 3.835545 2.124414 7.322308 6.490301 7.461207 1.761896 0.000000 4.074881 5.272804 2.561554 2.171170 6.387610 1.095052 3.442899 7.657235 2.661982 5.140878 2.187900 3.925341 3.447852 6.604049 6.360753 0.000000 2.399752 4.433712 4.009540 2.174813 4.182882 3.445670 1.093230 5.560748 2.766772 3.618223 3.927386 2.183712 3.445364 3.651594 4.498142 4.336000 0.000000 4.163593 2.836997 5.216843 6.516427 2.190345 7.680759 6.868413 1.103039 5.193774 2.801522 8.945797 8.261745 9.202437 3.118665 2.568533 7.700374 6.214987 0.000000 4.588926 3.999700 6.229777 6.999933 2.181906 8.308992 7.017010 1.103830 5.892573 3.495292 9.439993 8.329491 9.450350 2.547658 2.528026 8.530381 6.165562 1.791430 0.000000 4.104934 2.943208 5.684036 6.413172 2.193389 7.703551 6.452724 1.103554 5.330297 2.833281 8.824649 7.760568 8.850931 2.565533 3.117767 7.930435 5.641973 1.778936 1.790515 0.000000 5.848307 7.387460 4.969404 3.443206 8.252196 2.173345 3.929315 9.625069 4.661294 7.121447 1.095072 3.445644 2.181409 8.191038 8.271273 2.524442 5.022458 9.851664 10.433078 9.808178 0.000000 4.823564 6.805120 5.846435 3.441323 6.681398 3.925718 2.174518 8.046154 4.716903 6.103867 3.445295 1.095196 2.179688 6.053941 6.932035 5.020533 2.517633 8.729660 8.595586 8.058050 4.349587 0.000000 6.119520 7.982304 6.200584 3.922294 8.359654 3.438173 3.440543 9.774090 5.408336 7.484572 2.180651 2.179774 1.095745 7.967370 8.489913 4.355438 4.351228 10.263830 10.451208 9.851656 2.511667 2.509249 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:8,5,13,11,12,6,7,4,10,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5;s1s3s4;s1s2s5;s6;s7;s11s12;s5;s5;s6;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1217962 0.3663071 0.3245730 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= 25056 LenC2= 4400 LenP2D= 15011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.659897243231 -611.402080221109 0.257817022122 -611.831012071502 -0.428931850393 -611.893908237901 -0.062896166399 -611.958745035852 -0.064836797950 -611.976350414799 -0.017605378947 -611.977272580875 -0.000922166077 -611.977446140756 -0.000173559880 -611.977464629052 -0.000018488297 -611.977466914776 -0.000002285723 -611.977419031198 0.000047883577 -611.977418752509 0.000000278689 -611.977419193041 -0.000000440532 -611.977419230790 -0.000000037749 -611.977419256178 -0.000000025388 -611.977419256814 -0.000000000636 -611.977419256833 -0.000000000020 -611.977419256833 0.000000000000 -611.977419257 18 6.090287236975e+02 -2.878923675301e+03 9.330264166102e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 2818572288 MDV= 2754350370 LenX= 2754350370 LenY= 2754327429 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861814. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.02D+02 8.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.05D+02 1.99D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 4.70D-01 1.03D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.33D-04 1.32D-03. 50 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 3.84D-08 2.14D-05. 8 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 5.17D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 7.22D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.290 -4.916 117.559 0.672 -1.366 62.831 275.695 -23.979 262.781 -1.440 -0.180 106.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.800S 2017-04-17T02:19:21.000+02:00 -18.81848 -18.78083 -18.77577 -10.04631 -10.04535 -9.93981 -9.92989 -9.92842 -9.92691 -9.92680 -9.92599 -9.92545 -9.89636 -1.02968 -0.98296 -0.93700 -0.79845 -0.72936 -0.71074 -0.69500 -0.63855 -0.58966 -0.56657 -0.54533 -0.49947 -0.46369 -0.45086 -0.43918 -0.42641 -0.42001 -0.40660 -0.39945 -0.39288 -0.39099 -0.36712 -0.35021 -0.34365 -0.33426 -0.33193 -0.32915 -0.31670 -0.31444 -0.27951 -0.25265 -0.24657 -0.24591 -0.23341 -0.10516 -0.06257 -0.05560 -0.00831 0.05769 0.08237 0.09294 0.09565 0.10833 0.11766 0.12610 0.13980 0.14468 0.15362 0.15757 0.16312 0.17067 0.18304 0.18532 0.19340 0.19816 0.20961 0.23528 0.23965 0.25195 0.26120 0.26468 0.26726 0.27999 0.29282 0.30360 0.31483 0.32010 0.33695 0.34565 0.34984 0.36155 0.36459 0.37019 0.37946 0.38202 0.38751 0.39638 0.41159 0.42428 0.43805 0.45302 0.45522 0.47564 0.48163 0.51007 0.52530 0.57514 0.58579 0.59357 0.60915 0.64108 0.64601 0.65332 0.68500 0.71273 0.71683 0.75897 0.78104 0.83829 0.86404 0.86855 0.87497 0.89280 0.89912 0.90875 0.93220 0.95053 0.96985 1.01839 1.03849 1.05848 1.07382 1.09214 1.10204 1.11159 1.16566 1.22651 1.25723 1.29800 1.33413 1.47020 1.62272 1.63993 1.71730 22.25727 22.37110 22.46154 22.53563 22.55336 22.56450 22.63090 22.64212 22.66096 22.75319 41.48940 41.50415 41.54362 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 O O O C C C C C C C C C C H H H H H H H H H H -0.331537 -0.165796 -0.188801 0.234030 -0.474537 -0.331371 -0.325556 -0.657825 0.192197 0.277611 -0.217718 -0.216127 -0.218481 0.245460 0.251531 0.271225 0.266064 0.236885 0.217715 0.228396 0.237024 0.234060 0.235551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.331537 -0.165796 -0.188801 0.234030 0.022455 -0.060147 -0.059492 0.025171 0.192197 0.277611 0.019306 0.017934 0.017070 0.00000 6.82993790e-01 -1.55175198e+00 -4.82073724e-01 1.72290344e+02 -4.91562865e+00 1.17558502e+02 6.72129243e-01 -1.36627522e+00 6.28305793e+01 -9.5272 -3.9420 0.0005 0.0006 0.0006 2.8941 23.1015 37.5810 43.7412 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 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 21.6719 37.5372 43.7111 74.2970 111.7931 160.5841 184.3370 211.9929 240.1682 288.6295 375.8886 403.1225 430.5384 475.5617 514.7550 586.6748 613.2390 656.5787 684.7559 699.7111 749.8837 785.6238 794.4429 808.5261 863.4149 951.6347 956.7988 986.8376 991.8764 995.8466 1010.1144 1025.6821 1041.6138 1083.8142 1085.3073 1097.5359 1175.2399 1183.0727 1232.8006 1240.8606 1315.0704 1334.0132 1391.3366 1399.6416 1437.0054 1438.5459 1472.4165 1476.3433 1480.5439 1586.9115 1610.1081 1640.0612 1713.1691 2994.6383 3001.4507 3043.0195 3099.4124 3105.1041 3133.1481 3145.5359 3157.0632 3169.0906 3181.1219 2.4174 3.5192 4.8101 4.2434 6.3224 4.9967 1.2447 4.4309 5.4213 4.5248 6.8934 2.8201 3.8508 7.3056 2.6720 6.2590 6.4377 5.8906 4.7004 1.6571 4.4328 2.5345 1.7337 2.9008 1.2451 3.9837 1.7729 3.4992 4.8864 1.3949 1.3359 2.1563 2.0354 1.6483 1.5697 2.4049 1.0561 1.1343 3.7765 1.1822 1.3173 1.7501 10.0509 1.2088 1.0817 2.2448 1.0389 2.2440 1.0541 6.3865 6.0573 11.7998 11.0846 1.0610 1.0371 1.0974 1.1005 1.1004 1.0857 1.0891 1.0940 1.0982 1.0976 0.0007 0.0029 0.0054 0.0138 0.0466 0.0759 0.0249 0.1173 0.1842 0.2221 0.5739 0.2700 0.4206 0.9735 0.4172 1.2693 1.4264 1.4962 1.2985 0.4780 1.4687 0.9217 0.6447 1.1172 0.5469 2.1256 0.9563 2.0078 2.8324 0.8151 0.8031 1.3366 1.3011 1.1408 1.0894 1.7068 0.8594 0.9354 3.3817 1.0724 1.3422 1.8350 11.4635 1.3952 1.3161 2.7370 1.3271 2.8817 1.3614 9.4758 9.2521 18.7001 19.1677 5.6059 5.5046 5.9874 6.2287 6.2511 6.2795 6.3490 6.4242 6.4984 6.5444 0.0881 2.7953 0.9547 0.5932 0.1203 0.6508 1.1371 2.8885 3.0407 0.6707 8.3090 0.0177 1.9404 2.4480 8.6307 2.6439 2.3820 27.5466 1.1622 81.6556 29.3662 81.5333 15.1155 10.1958 0.0599 803.8839 217.6117 138.0275 87.6319 0.7733 0.2658 20.2290 78.2083 2.5477 8.9106 41.9785 0.1090 21.4369 186.4562 0.4781 1.0502 29.5651 3.6637 17.5930 31.0126 17.4763 13.1664 4.0633 14.2246 11.4472 23.6667 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