Gaussian 09 GINC-KIMIK2065 CBGUSER 000102905 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.02882559999995 0 1 AuxInfo=1/0/N:13,11,12,14,5,1,2,3,4,6,7,8,10,9/E:(7,8,9)(10,11,12)/CRV:1.3,13.1/rA:14FFFFFFFFOO1CCC3C/rB:;;;;;;;;;s1s9;s2s3s4s11;s5s10s11;s6s7s8s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31828.inp" -scrdir="/scratch/" chk=000102905.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 000102905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 19 19 19 19 19 19 16 16 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 12 13 14 14 14 11 14 13 12 13 1.3613 1.3518 1.3507 1.351 1.3408 1.3491 1.3496 1.3505 1.4194 1.4177 1.2218 1.5133 1.5086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 1 1 1 9 9 12 2 2 2 3 3 4 5 5 10 6 6 6 7 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 9 12 13 12 13 13 3 4 11 4 11 11 10 11 11 7 8 9 8 9 9 114.5953 109.5284 107.8447 110.9013 108.3443 111.2845 108.8361 107.6212 107.5215 110.8016 107.8142 111.6395 111.2583 117.1169 117.1401 125.7308 109.2541 108.4024 111.5182 108.3201 110.3326 108.9365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 11 1 1 1 9 9 9 13 13 13 1 1 9 9 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 12 13 6 7 8 2 3 4 2 3 4 2 3 4 5 10 5 10 5 10 62.9804 -179.6228 -60.0044 60.008 -61.601 179.6138 -60.3838 59.5565 -179.9459 -178.8547 -58.9143 61.5832 60.0018 179.9421 -59.5604 179.7989 -1.5151 -58.0072 120.6788 61.3185 -119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 14 14 14 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= 3570 NPrTT= 19600 LenC2= 3236 LenP2D= 11430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.60D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00348 0.00969 0.01600 0.04934 0.06083 0.08319 0.08641 0.09062 0.11352 0.15547 0.17315 0.18175 0.19500 0.21563 0.24158 0.24656 0.24989 0.25129 0.25414 0.25754 0.27633 0.28596 0.30985 0.32720 0.39913 0.43930 0.49761 0.51396 0.53956 0.54041 0.54814 0.55426 0.55728 0.56073 0.95326 RFO step: Lambda=-2.00938075D-07. 1 2 3 0.00170273 0.00000142 0.00000000 0.00000121 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.69267 2.65798 2.63153 2.63661 2.67554 2.67664 2.63895 2.61105 2.71949 2.67217 2.29176 2.96906 2.95349 2.09454 1.93858 1.87954 1.87111 1.82196 1.99529 1.95522 1.89571 1.89089 1.89631 1.89944 1.93317 1.94719 2.15687 1.89506 2.23072 1.87538 1.90668 1.95234 1.89902 1.95960 1.87001 1.02026 3.04115 -1.09979 0.68133 -1.42878 2.77045 -1.17779 0.90313 3.02195 3.04367 -1.15860 0.96022 0.87549 2.95641 -1.20796 -2.95960 0.21623 -0.80282 2.37301 1.26528 -1.84208 0.00006 -0.00013 -0.00008 0.00004 0.00003 0.00010 0.00005 -0.00012 -0.00009 -0.00017 0.00004 -0.00005 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00027 -0.00030 -0.00022 0.00005 0.00009 0.00015 0.00010 -0.00016 -0.00014 -0.00046 -0.00006 -0.00064 -0.00014 0.00018 -0.00022 0.00003 -0.00009 0.00040 -0.00002 -0.00010 -0.00001 -0.00001 0.00006 -0.00010 0.00022 -0.00016 -0.00020 0.00006 0.00013 -0.00026 0.00010 -0.00007 -0.00001 -0.00005 0.00031 -0.00086 -0.00070 -0.00056 -0.00061 -0.00018 -0.00034 0.00160 0.00176 0.00167 0.00164 0.00179 0.00171 0.00146 0.00162 0.00153 0.00115 0.00115 0.00079 0.00079 0.00122 0.00122 0.00010 -0.00010 -0.00001 0.00018 0.00006 0.00020 0.00012 -0.00014 -0.00019 -0.00021 0.00006 0.00017 -0.00001 0.00010 0.00010 -0.00014 -0.00002 0.00000 -0.00014 0.00021 0.00007 0.00000 0.00002 0.00000 0.00003 -0.00011 -0.00005 0.00002 0.00002 0.00014 -0.00002 -0.00004 0.00008 0.00003 -0.00019 -0.00097 -0.00110 -0.00091 -0.00009 -0.00027 -0.00027 0.00025 0.00037 0.00031 0.00020 0.00032 0.00026 0.00026 0.00037 0.00031 0.00052 0.00059 0.00054 0.00061 0.00059 0.00066 0.00037 -0.00040 -0.00024 0.00023 0.00015 0.00035 0.00022 -0.00031 -0.00033 -0.00067 0.00000 -0.00047 -0.00015 0.00028 -0.00012 -0.00011 -0.00011 0.00040 -0.00017 0.00012 0.00006 -0.00002 0.00008 -0.00011 0.00025 -0.00027 -0.00024 0.00009 0.00015 -0.00012 0.00007 -0.00011 0.00007 -0.00002 0.00012 -0.00183 -0.00180 -0.00147 -0.00070 -0.00045 -0.00060 0.00185 0.00213 0.00198 0.00184 0.00212 0.00197 0.00171 0.00199 0.00184 0.00167 0.00174 0.00133 0.00140 0.00181 0.00188 2.69303 2.65758 2.63129 2.63685 2.67569 2.67699 2.63917 2.61074 2.71915 2.67149 2.29176 2.96859 2.95333 2.09483 1.93846 1.87943 1.87100 1.82235 1.99512 1.95534 1.89577 1.89087 1.89640 1.89933 1.93343 1.94692 2.15663 1.89515 2.23087 1.87527 1.90675 1.95223 1.89909 1.95958 1.87013 1.01843 3.03935 -1.10126 0.68063 -1.42923 2.76984 -1.17594 0.90526 3.02393 3.04551 -1.15649 0.96219 0.87721 2.95840 -1.20612 -2.95792 0.21797 -0.80149 2.37441 1.26709 -1.84020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000045 0.004984 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.662787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 12 13 14 14 14 11 14 13 12 13 1.4249 1.4065 1.3925 1.3952 1.4158 1.4164 1.3965 1.3817 1.4391 1.414 1.2127 1.5712 1.5629 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 11 1 1 1 9 9 12 2 2 2 3 3 4 5 5 10 6 6 6 7 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 9 12 13 12 13 13 3 4 11 4 11 11 10 11 11 7 8 9 8 9 9 120.0085 111.0723 107.6897 107.2069 104.3906 114.3215 112.026 108.6161 108.3398 108.6507 108.8298 110.7627 111.5659 123.5798 108.5792 127.8108 107.4514 109.2448 111.8608 108.8061 112.2766 107.1439 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 14 14 14 11 11 11 1 1 1 9 9 9 13 13 13 1 1 9 9 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 1 12 13 6 7 8 2 3 4 2 3 4 2 3 4 5 10 5 10 5 58.4563 174.2449 -63.0135 39.0375 -81.8631 158.7349 -67.4824 51.7453 173.1447 174.3892 -66.3831 55.0163 50.162 169.3897 -69.2109 -169.5724 12.3889 -45.998 135.9633 72.4953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.02882559999995 AuxInfo=1/0/N:13,11,12,14,5,1,2,3,4,6,7,8,10,9/E:(7,8,9)(10,11,12)/CRV:1.3,13.1/rA:14FFFFFFFFOO1CCC3C/rB:;;;;;;;;;s1s9;s2s3s4s11;s5s10s11;s6s7s8s9;/rC:;;;;;;;;;;;;;; 0.000000 2.732794 0.000000 2.739446 2.181095 0.000000 3.519264 2.179934 2.183116 0.000000 3.586980 3.402853 4.197601 2.649389 0.000000 3.375163 5.047777 4.935282 4.425210 2.871541 0.000000 2.525152 5.031769 4.416550 4.933389 4.342659 2.200516 0.000000 4.019822 5.818752 4.821031 4.836162 4.375806 2.189573 2.188882 0.000000 2.271531 3.573571 2.772534 2.790623 2.906261 2.287588 2.271815 2.253125 0.000000 2.722340 3.447794 4.603643 3.957158 2.187184 2.942858 3.752923 4.813057 3.400648 0.000000 1.361345 2.360147 2.371045 2.365929 2.432880 2.808589 2.802041 3.547052 1.419419 2.433363 0.000000 2.325046 1.351795 1.350692 1.350975 2.939450 4.179755 4.170008 4.624535 2.378402 3.435529 1.513275 0.000000 2.365257 2.825547 3.666360 2.828998 1.340787 2.551040 3.448152 4.109073 2.417677 1.221769 1.508584 2.457632 0.000000 2.806991 4.739658 4.106005 4.112753 3.429568 1.349072 1.349619 1.350517 1.417736 3.524381 2.387433 3.688785 2.892175 0.000000 1.0276113 0.5675837 0.4994470 -24.35963 -24.35853 -24.35781 -18.90465 -18.85080 -10.26013 -10.21516 -10.15748 -10.13219 -1.30403 -1.28971 -1.22991 -1.22176 -1.20660 -1.19705 -1.19358 -1.18942 -1.09361 -1.05386 -0.83205 -0.71228 -0.70140 -0.65154 -0.62800 -0.61344 -0.60397 -0.59181 -0.58901 -0.58229 -0.56153 -0.51572 -0.49103 -0.47470 -0.46354 -0.46088 -0.45354 -0.45298 -0.44701 -0.43940 -0.43152 -0.42865 -0.41877 -0.41629 -0.41398 -0.40799 -0.40069 -0.39752 -0.38197 -0.37689 -0.37096 -0.31359 -0.15075 -0.05545 -0.01337 0.01320 0.02805 0.04000 0.05405 0.05598 0.07174 0.09140 0.11561 0.14649 0.18103 0.19418 0.20224 0.23129 0.23223 0.24665 0.26869 0.27597 0.29537 0.31333 0.32177 0.37485 0.38485 0.41710 0.44562 0.55546 0.57877 0.58040 0.62277 0.64630 0.65868 0.68778 0.70867 0.72040 0.72840 0.75492 0.76842 0.79152 0.81282 0.83884 0.85667 0.87654 0.89905 0.91002 0.93543 0.95485 0.97585 0.99608 1.02830 1.03859 1.05698 1.07575 1.09701 1.11442 1.13063 1.15857 1.18490 1.20088 1.59228 1.65084 1.76984 1.80406 1.82837 1.84291 1.93163 1.98781 2.10117 2.17955 22.15771 22.21123 22.33489 22.41448 41.43594 41.45731 52.84078 52.87086 52.88127 52.89472 52.93025 52.95740 52.99506 53.02839 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.37645 -24.36579 -24.36473 -24.36379 -24.35995 -24.35963 -24.35853 -24.35781 -18.90465 -18.85080 -10.26013 -10.21516 -10.15748 -10.13219 -1.30403 -1.28971 -1.22991 -1.22176 -1.20660 -1.19705 -1.19358 -1.18942 -1.09361 -1.05386 -0.83205 -0.71228 -0.70140 -0.65154 -0.62800 -0.61344 -0.60397 -0.59181 -0.58901 -0.58229 -0.56153 -0.51572 -0.49103 -0.47470 -0.46354 -0.46088 -0.45354 -0.45298 -0.44701 -0.43940 -0.43152 -0.42865 -0.41877 -0.41629 -0.41398 -0.40799 -0.40069 -0.39752 -0.38197 -0.37689 -0.37096 -0.31359 -0.15075 -0.05545 -0.01337 0.01320 0.02805 0.04000 0.05405 0.05598 0.07174 0.09140 0.11561 0.14649 0.18103 0.19418 0.20224 0.23129 0.23223 0.24665 0.26869 0.27597 0.29537 0.31333 0.32177 0.37485 0.38485 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3.993026 2.281552 2.259040 0.000000 2.361324 3.615866 2.837712 2.741243 2.805462 2.344641 2.333836 2.249555 0.000000 2.768514 3.343718 4.640573 4.149732 2.318348 3.235649 4.641348 5.083580 3.584541 0.000000 1.424898 2.420814 2.441091 2.454944 2.420205 2.796085 3.139966 3.580483 1.439090 2.497490 0.000000 2.420620 1.406543 1.392543 1.395236 3.086016 4.285883 4.366947 4.584176 2.379787 3.488820 1.571157 0.000000 2.406374 2.863268 3.811923 3.094830 1.415837 2.700099 4.019417 4.147405 2.523166 1.212745 1.562917 2.598667 0.000000 2.938025 4.861654 4.122505 4.110113 3.393773 1.416419 1.396472 1.381706 1.414050 3.954924 2.471028 3.736165 3.119149 0.000000 0.9324981 0.5420187 0.4737850 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= 138 138 138 138 138 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3570 NPrTT= 19600 LenC2= 3200 LenP2D= 11231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.49D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1100.15453166288 -1099.89848191840 0.256049744477 -1100.40379015571 -0.505308237306 -1100.41681676859 -0.013026612884 -1100.49856786473 -0.081751096138 -1100.50986124971 -0.011293384986 -1100.51055111133 -0.000689861617 -1100.51060162479 -0.000050513459 -1100.51060470897 -0.000003084183 -1100.51047751181 0.000127197164 -1100.51047766200 -0.000000150188 -1100.51047762837 0.000000033631 -1100.51047780067 -0.000000172301 -1100.51047782158 -0.000000020913 -1100.51047782179 -0.000000000213 -1100.51047782182 -0.000000000032 -1100.51047782182 0.000000000002 -1100.51047782 17 1.097504444748e+03 -4.876118682648e+03 1.544560847590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 402653184 MDV= 353860742 LenX= 353860742 LenY= 353840701 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.48121687e-02 -2.38359165e-01 -1.79788820e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 9 9 9 9 9 9 9 8 8 6 6 6 6 0.001153739 -0.001637633 0.045287550 0.028568484 0.025168862 0.027094676 -0.000503849 -0.041963859 0.008792603 0.004651036 0.007314649 -0.044824519 0.007152028 -0.003686732 -0.052366162 -0.008475812 0.046355470 -0.008529326 -0.014734627 -0.005403139 0.040464035 -0.011814817 -0.018675597 -0.020932915 -0.003738523 -0.013981635 -0.018417772 0.000965101 -0.002152061 0.018310629 0.000050926 0.005111223 -0.024516542 -0.004611306 -0.013500575 -0.006685228 -0.011226167 0.041411859 0.044791138 0.012563787 -0.024360832 -0.008468167 0.052366162 0.023149285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.54135322930 -1100.54144567810 -0.000092448804 -1100.54144449603 0.000001182071 -1100.54144638627 -0.000001890241 -1100.54144648602 -0.000000099748 -1100.54144660121 -0.000000115192 -1100.54144660216 -0.000000000951 -1100.54144660226 -0.000000000097 -1100.54144660229 -0.000000000028 -1100.54144660 9 1.096208985178e+03 -4.803437506288e+03 1.509371120258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 402653184 MDV= 353860742 LenX= 353860742 LenY= 353840701 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.368219 -24.366504 -24.362786 -24.362680 -24.362443 -24.360618 -24.356246 -24.349636 -18.912227 -18.872387 -10.259585 -10.220984 -10.165867 -10.141399 -1.267231 -1.255865 -1.197525 -1.184517 -1.182921 -1.176766 -1.175639 -1.175043 -1.087304 -1.072453 -0.820122 -0.706027 -0.692502 -0.639846 -0.611356 -0.597824 -0.587283 -0.579348 -0.574206 -0.568699 -0.544286 -0.498269 -0.482097 -0.470311 -0.448936 -0.447532 -0.445068 -0.444343 -0.439495 -0.429465 -0.427369 -0.420404 -0.416221 -0.414686 -0.407667 -0.401592 -0.400009 -0.396573 -0.389742 -0.378685 -0.377697 -0.330645 -0.159059 -0.080421 -0.040875 -0.032166 -0.016286 -0.004572 0.006055 0.015578 0.044281 0.050216 0.079191 0.107458 0.155424 0.175012 0.197582 0.211073 0.234518 0.239637 0.257052 0.265960 0.271729 0.306177 0.321079 0.376755 0.381528 0.410491 0.451626 0.531401 0.563437 0.568163 0.626521 0.653503 0.666686 0.699226 0.705158 0.715738 0.730262 0.748588 0.773792 0.778354 0.817321 0.829142 0.852271 0.884556 0.889982 0.912502 0.921627 0.930319 0.948922 0.975635 0.997062 1.024894 1.034078 1.068744 1.079415 1.094782 1.105052 1.137722 1.165447 1.184470 1.584080 1.626504 1.745560 1.777755 1.805521 1.814631 1.886967 1.947934 2.088868 2.142551 22.136308 22.191491 22.324026 22.382200 41.415099 41.441584 52.834535 52.856895 52.866371 52.875068 52.909241 52.935585 52.982105 53.006965 37.166477 37.166216 37.166449 37.166237 37.166152 37.166188 37.166588 37.167285 29.113680 29.115924 15.968381 15.964564 15.960767 15.956522 3.167805 3.262669 3.470628 3.622881 3.813322 3.856638 3.855916 3.854936 2.920251 2.964891 2.246342 2.796883 2.388797 2.719253 2.430561 2.632794 2.736493 2.725999 2.736302 2.828128 2.684091 2.349645 2.623346 2.752379 3.113123 3.090465 3.131494 3.148083 3.149247 3.113837 3.178080 3.261289 3.374307 3.373952 3.216302 3.480214 3.476583 3.272665 2.952879 3.185956 3.014862 2.718772 2.618248 3.334002 3.731763 3.676395 3.996508 4.220847 3.596533 3.651686 3.724806 3.256100 3.161427 3.551956 2.415385 2.342972 1.693305 1.834793 1.746384 1.581312 2.039432 1.784469 1.792029 1.818510 1.683587 1.815240 1.900262 2.306788 3.602244 2.620500 2.658294 2.966337 2.809775 2.803569 3.300164 2.982091 3.140339 3.010032 3.103619 3.152500 3.185733 3.226939 3.081615 3.218736 3.252426 3.378023 3.200197 3.335363 3.273892 3.409521 3.341491 3.473279 3.447361 3.410069 3.386548 3.460105 3.538217 3.457078 3.474072 3.552002 3.567909 3.552885 5.102527 5.472758 6.200670 6.304921 6.310794 6.340782 6.421737 6.460553 6.484459 6.519713 57.390458 57.398160 57.394447 57.378249 105.845350 105.846972 135.444107 135.440482 135.439441 135.437906 135.435100 135.431682 135.433623 135.430129 1.096208985178D+03 PT912.700S 2017-07-30T10:36:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F F F F O O C C C C -0.089070 -0.107390 -0.102174 -0.108355 -0.099113 -0.112323 -0.100049 -0.088038 -0.220122 -0.112191 0.125463 0.353393 0.228488 0.431482 0.00000 -24.36062 -24.35625 -24.34964 -18.91223 -18.87239 -10.25959 -10.22098 -10.16587 -10.14140 -1.26723 -1.25587 -1.19752 -1.18452 -1.18292 -1.17677 -1.17564 -1.17504 -1.08730 -1.07245 -0.82012 -0.70603 -0.69250 -0.63985 -0.61136 -0.59782 -0.58728 -0.57935 -0.57421 -0.56870 -0.54429 -0.49827 -0.48210 -0.47031 -0.44894 -0.44753 -0.44507 -0.44434 -0.43949 -0.42946 -0.42737 -0.42040 -0.41622 -0.41469 -0.40767 -0.40159 -0.40001 -0.39657 -0.38974 -0.37869 -0.37770 -0.33065 -0.15906 -0.08042 -0.04088 -0.03217 -0.01629 -0.00457 0.00606 0.01558 0.04428 0.05022 0.07919 0.10746 0.15542 0.17501 0.19758 0.21107 0.23452 0.23964 0.25705 0.26596 0.27173 0.30618 0.32108 0.37675 0.38153 0.41049 0.45163 0.53140 0.56344 0.56816 0.62652 0.65350 0.66669 0.69923 0.70516 0.71574 0.73026 0.74859 0.77379 0.77835 0.81732 0.82914 0.85227 0.88456 0.88998 0.91250 0.92163 0.93032 0.94892 0.97564 0.99706 1.02489 1.03408 1.06874 1.07941 1.09478 1.10505 1.13772 1.16545 1.18447 1.58408 1.62650 1.74556 1.77776 1.80552 1.81463 1.88697 1.94793 2.08887 2.14255 22.13631 22.19149 22.32403 22.38220 41.41510 41.44158 52.83454 52.85690 52.86637 52.87507 52.90924 52.93558 52.98210 53.00696 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 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1.18659 1.19408 0.31974 0.26508 0.31782 1.17464 0.81387 0.78459 0.44764 0.83607 0.89458 0.69016 0.05220 0.09390 0.04257 1.17482 0.81386 0.82078 0.25965 0.83618 0.74067 0.72291 0.08588 0.07501 0.07785 1.17467 0.81395 0.81574 0.23845 0.74124 0.89904 0.76682 0.14500 0.08824 0.05161 1.17481 0.81417 0.83047 0.16156 0.78870 0.73922 0.74995 0.09449 0.08696 0.08285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F F F F O O C C C C -0.121852 -0.131136 -0.113080 -0.117453 -0.149195 -0.149147 -0.118374 -0.101395 -0.224176 -0.078428 0.169779 0.392387 0.265247 0.476823 0.00000 -4.98981578e-02 -1.63405471e-01 -9.78681770e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1268 -0.4153 -0.2488 0.5005 -76.1395 -80.1369 -79.6416 -0.1798 -0.1931 -0.8071 2.4998 -1.4976 -1.0022 -0.1798 -0.1931 -0.8071 -1.8605 -11.4794 -0.6826 -1.7105 1.6870 -1.0425 -0.8219 -2.6678 -3.8089 -1.0435 -1345.7696 -713.7687 -384.9317 -22.0946 -17.2052 -20.9062 -17.5859 -12.0084 -10.3164 -336.3469 -292.1934 -186.1510 -2.9647 -7.3340 -10.1490 0 -1100.5414466 7.629E-9 8.185E-5 1.8585705,-1.1134402,-0.7451303,-0.1336696,-0.1435788,-0.6000648 C01 [X(C4F8O2)] -0.0498982 -0.1634055 -0.0978682 @ -0.000008647 -0.000009528 0.000057916 -0.000094271 -0.000075455 -0.000056585 0.000005426 0.000071880 -0.000056903 -0.000001812 0.000001330 -0.000045887 0.000002875 0.000036263 -0.000020641 0.000004244 0.000099936 0.000033871 0.000000563 -0.000019807 0.000053945 0.000069598 0.000045230 0.000086499 -0.000136765 0.000164728 0.000081478 0.000014952 0.000045356 0.000013685 0.000046254 -0.000055257 -0.000169623 0.000053046 0.000013924 0.000169401 -0.000034083 -0.000128972 0.000043839 0.000078618 -0.000189628 -0.000190993 232.02882559999995 AuxInfo=1/0/N:13,11,12,14,5,1,2,3,4,6,7,8,10,9/E:(7,8,9)(10,11,12)/CRV:1.3,13.1/rA:14FFFFFFFFOO1CCC3C/rB:;;;;;;;;;s1s9;s2s3s4s11;s5s10s11;s6s7s8s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000102905 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4F8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.02882559999995 0 1 AuxInfo=1/0/N:13,11,12,14,5,1,2,3,4,6,7,8,10,9/E:(7,8,9)(10,11,12)/CRV:1.3,13.1/rA:14FFFFFFFFOO1CCC3C/rB:;;;;;;;;;s1s9;s2s3s4s11;s5s10s11;s6s7s8s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32184.inp" -scrdir="/scratch/" chk=000102905-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 19 19 19 19 19 19 16 16 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 0 0 0 0 0 0 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| 0.000202 0.000086 0.013144 0.003835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.457931e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.3159160942 140 336 140 56 56 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.02882559999995 AuxInfo=1/0/N:13,11,12,14,5,1,2,3,4,6,7,8,10,9/E:(7,8,9)(10,11,12)/CRV:1.3,13.1/rA:14FFFFFFFFOO1CCC3C/rB:;;;;;;;;;s1s9;s2s3s4s11;s5s10s11;s6s7s8s9;/rC:;;;;;;;;;;;;;; 0.000000 2.873158 0.000000 2.754702 2.273337 0.000000 3.655062 2.271570 2.267169 0.000000 3.630243 3.525793 4.378402 2.916886 0.000000 3.199845 5.132752 4.988463 4.681771 2.995088 0.000000 2.971577 5.429453 4.400628 5.027188 4.613651 2.267767 0.000000 4.254054 5.836085 4.901020 4.591654 3.993026 2.281552 2.259041 0.000000 2.361325 3.615867 2.837713 2.741243 2.805462 2.344641 2.333836 2.249555 0.000000 2.768514 3.343717 4.640573 4.149732 2.318347 3.235649 4.641347 5.083580 3.584541 0.000000 1.424898 2.420814 2.441092 2.454944 2.420204 2.796085 3.139966 3.580484 1.439090 2.497489 0.000000 2.420621 1.406543 1.392544 1.395236 3.086016 4.285883 4.366947 4.584177 2.379788 3.488820 1.571157 0.000000 2.406375 2.863268 3.811924 3.094831 1.415836 2.700099 4.019417 4.147405 2.523167 1.212744 1.562917 2.598668 0.000000 2.938026 4.861655 4.122506 4.110113 3.393773 1.416419 1.396472 1.381705 1.414050 3.954925 2.471029 3.736166 3.119150 0.000000 C4F8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.02882559999995 AuxInfo=1/0/N:13,11,12,14,5,1,2,3,4,6,7,8,10,9/E:(7,8,9)(10,11,12)/CRV:1.3,13.1/rA:14FFFFFFFFOO1CCC3C/rB:;;;;;;;;;s1s9;s2s3s4s11;s5s10s11;s6s7s8s9;/rC:;;;;;;;;;;;;;; 0.9324981 0.5420186 0.4737850 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= 3570 NPrTT= 19600 LenC2= 3200 LenP2D= 11231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.49D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1100.16325630506 -1099.83695028083 0.326306024230 -1100.42397462473 -0.587024343900 -1100.43212984464 -0.008155219908 -1100.53057759839 -0.098447753752 -1100.54045818420 -0.009880585807 -1100.54128416602 -0.000825981820 -1100.54137785523 -0.000093689208 -1100.54138171368 -0.000003858450 -1100.54144577043 -0.000064056754 -1100.54144557643 0.000000194004 -1100.54144593120 -0.000000354776 -1100.54144600921 -0.000000078007 -1100.54144603315 -0.000000023945 -1100.54144603380 -0.000000000646 -1100.54144603385 -0.000000000049 -1100.54144603386 -0.000000000010 -1100.54144603 17 1.096208995242e+03 -4.803437425914e+03 1.509371068544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194207. IVT= 79282 IEndB= 79282 NGot= 402653184 MDV= 353860518 LenX= 353860518 LenY= 353840477 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= 9870 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50119512. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.05D-14 2.22D-09 XBig12= 6.77D+01 3.28D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.05D-14 2.22D-09 XBig12= 3.71D+01 1.23D+00. 42 vectors produced by pass 2 Test12= 1.05D-14 2.22D-09 XBig12= 1.44D-01 6.50D-02. 42 vectors produced by pass 3 Test12= 1.05D-14 2.22D-09 XBig12= 3.77D-04 3.19D-03. 42 vectors produced by pass 4 Test12= 1.05D-14 2.22D-09 XBig12= 2.47D-07 5.83D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 2.22D-09 XBig12= 5.82D-11 8.70D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 2.22D-09 XBig12= 1.58D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 228 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.544 -3.467 54.723 3.229 -3.076 53.839 75.986 -8.613 94.938 9.680 -14.733 114.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT405.300S 2017-07-30T10:38:36.000+02:00 -24.36822 -24.36651 -24.36279 -24.36268 -24.36245 -24.36061 -24.35625 -24.34963 -18.91222 -18.87239 -10.25958 -10.22099 -10.16587 -10.14140 -1.26723 -1.25587 -1.19752 -1.18452 -1.18292 -1.17677 -1.17564 -1.17504 -1.08730 -1.07245 -0.82012 -0.70603 -0.69250 -0.63985 -0.61136 -0.59782 -0.58728 -0.57935 -0.57421 -0.56870 -0.54429 -0.49827 -0.48210 -0.47031 -0.44894 -0.44753 -0.44507 -0.44434 -0.43950 -0.42946 -0.42737 -0.42040 -0.41622 -0.41469 -0.40767 -0.40159 -0.40001 -0.39657 -0.38974 -0.37868 -0.37770 -0.33064 -0.15906 -0.08042 -0.04088 -0.03217 -0.01629 -0.00457 0.00606 0.01558 0.04428 0.05022 0.07919 0.10746 0.15542 0.17502 0.19759 0.21108 0.23452 0.23963 0.25706 0.26595 0.27172 0.30618 0.32106 0.37677 0.38152 0.41050 0.45162 0.53142 0.56343 0.56816 0.62651 0.65350 0.66668 0.69923 0.70515 0.71574 0.73027 0.74859 0.77380 0.77835 0.81733 0.82915 0.85227 0.88455 0.88999 0.91251 0.92163 0.93032 0.94893 0.97563 0.99706 1.02489 1.03409 1.06874 1.07941 1.09479 1.10506 1.13771 1.16546 1.18447 1.58408 1.62651 1.74557 1.77775 1.80552 1.81463 1.88698 1.94792 2.08887 2.14256 22.13631 22.19149 22.32403 22.38220 41.41510 41.44159 52.83453 52.85690 52.86637 52.87507 52.90924 52.93558 52.98210 53.00696 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F F F F O O C C C C -0.121868 -0.131139 -0.113072 -0.117454 -0.149193 -0.149158 -0.118384 -0.101397 -0.224182 -0.078441 0.169861 0.392365 0.265209 0.476854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F F F F O O C C C C -0.121868 -0.131139 -0.113072 -0.117454 -0.149193 -0.149158 -0.118384 -0.101397 -0.224182 -0.078441 0.169861 0.392365 0.265209 0.476854 0.00000 5.92327344e-02 -1.61448402e-01 9.58818375e-02 5.45435349e+01 -3.46701361e+00 5.47229751e+01 3.22927540e+00 -3.07633600e+00 5.38389205e+01 -6.4181 -0.0015 -0.0009 -0.0006 6.2350 7.3117 27.6176 37.8302 61.8310 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 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 27.5624 37.7427 61.8110 79.7017 104.2428 131.9617 188.1191 198.4466 247.1487 276.6249 296.3578 315.3439 325.9783 383.1388 442.3429 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