Gaussian 09 GINC-KIMIK2068 CBGUSER 000083286 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.03261919999994 0 1 AuxInfo=1/0/N:10,11,8,9,3,4,5,6,1,2,7/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:11FFFFFFOC3C3C3C3/rB:;;;;;;s1s7;s2s7;s3s4s8;s5s6s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29081.inp" -scrdir="/scratch/" chk=000083286.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 000083286 1 2 3 4 5 6 7 8 9 10 11 19 19 19 19 19 19 16 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 7 8 9 8 9 10 10 11 11 8 9 10 11 1.3523 1.3522 1.3494 1.3495 1.3495 1.3496 1.3821 1.3821 1.335 1.3349 estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 7 2 2 7 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 9 7 10 10 7 11 11 4 8 8 6 9 9 118.7913 121.2063 118.135 120.6587 121.2016 118.131 120.6674 119.8091 119.845 120.346 119.8056 120.3408 119.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 1 1 7 7 2 2 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 9 9 10 10 10 10 11 11 11 11 1 10 2 11 3 4 3 4 5 6 5 6 -0.0242 -179.9994 0.0192 179.9993 0.0046 -179.9857 179.9805 -0.0098 -0.0193 -179.9996 180.0 0.0197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 100 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 11 11 11 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= 2211 NPrTT= 12166 LenC2= 1965 LenP2D= 7144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01928 0.01928 0.02616 0.02617 0.02948 0.02948 0.02950 0.02950 0.19593 0.25000 0.25000 0.25000 0.25000 0.25000 0.25092 0.25296 0.31908 0.46875 0.48716 0.53757 0.54550 0.54845 0.55108 0.55125 0.55144 0.58347 0.64614 RFO step: Lambda=-1.38114386D-05 EMin= 1.92813726D-02 1 2 3 0.00223393 0.00000514 0.00000000 0.00000254 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.61978 2.61990 2.59885 2.59606 2.59840 2.59653 2.62093 2.62084 2.55636 2.55636 2.22608 2.07952 2.10870 2.09496 2.07949 2.10865 2.09504 1.98020 2.14400 2.15899 1.98020 2.14449 2.15849 -0.00063 3.14102 0.00036 -3.14131 -0.00001 3.14152 3.14153 -0.00013 0.00000 -3.14158 -3.14151 0.00010 0.00038 0.00035 0.00007 0.00001 0.00019 -0.00012 -0.00080 -0.00078 -0.00020 -0.00021 0.00105 0.00000 -0.00063 0.00063 0.00001 -0.00063 0.00063 -0.00013 0.00003 0.00010 -0.00014 -0.00001 0.00015 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00019 0.00033 0.00010 0.00041 0.00002 -0.00106 -0.00104 -0.00163 -0.00162 -0.00006 -0.00043 -0.00046 0.00090 -0.00043 -0.00048 0.00091 -0.00056 0.00033 0.00023 -0.00056 0.00028 0.00029 -0.00002 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00090 0.00086 0.00012 0.00011 0.00033 -0.00010 -0.00161 -0.00158 0.00052 0.00052 0.00431 -0.00024 -0.00226 0.00250 -0.00022 -0.00224 0.00247 -0.00065 0.00010 0.00055 -0.00065 -0.00010 0.00075 -0.00039 -0.00018 0.00006 0.00004 -0.00003 0.00015 -0.00024 -0.00006 0.00003 -0.00002 0.00004 0.00000 0.00110 0.00105 0.00045 0.00021 0.00073 -0.00008 -0.00267 -0.00262 -0.00110 -0.00111 0.00424 -0.00067 -0.00272 0.00340 -0.00065 -0.00273 0.00337 -0.00121 0.00043 0.00077 -0.00121 0.00018 0.00104 -0.00042 -0.00023 0.00006 0.00006 -0.00003 0.00013 -0.00022 -0.00006 0.00004 -0.00002 0.00005 -0.00001 2.62089 2.62095 2.59930 2.59627 2.59913 2.59644 2.61826 2.61822 2.55525 2.55525 2.23032 2.07885 2.10598 2.09836 2.07884 2.10593 2.09842 1.97899 2.14443 2.15976 1.97899 2.14466 2.15953 -0.00104 3.14079 0.00043 -3.14125 -0.00004 -3.14154 3.14131 -0.00018 0.00004 3.14159 -3.14147 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001049 0.000355 0.006721 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.234574e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 7 8 9 8 9 10 10 11 11 8 9 10 11 1.3863 1.3864 1.3753 1.3738 1.375 1.374 1.3869 1.3869 1.3528 1.3528 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 8 1 1 7 2 2 7 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 9 7 10 10 7 11 11 4 8 8 6 9 9 127.545 119.1479 120.8195 120.0325 119.146 120.8168 120.0372 113.457 122.8421 123.7009 113.4574 122.8701 123.6725 -DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 9 9 8 8 1 1 7 7 2 2 7 7 7 7 7 8 8 8 8 9 9 9 8 8 9 9 10 10 10 10 11 11 11 1 10 2 11 3 4 3 4 5 6 5 -0.0358 179.967 0.0209 -179.9838 -0.0007 -180.0044 179.9965 -0.0072 -0.0002 180.0009 -179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.03261919999994 AuxInfo=1/0/N:10,11,8,9,3,4,5,6,1,2,7/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:11FFFFFFOC3C3C3C3/rB:;;;;;;s1s7;s2s7;s3s4s8;s5s6s9;/rC:;;;;;;;;;;; 0.000000 2.407500 0.000000 2.644329 4.888883 0.000000 3.549970 4.914071 2.335119 0.000000 4.897363 2.654308 7.029604 6.258687 0.000000 4.905966 3.546195 6.245411 4.784800 2.335188 0.000000 2.382364 2.382225 3.594182 2.721700 3.598070 2.711750 0.000000 1.352279 2.748825 2.322998 2.328927 4.707703 4.093155 1.382120 0.000000 2.748969 1.352169 4.701785 4.103042 2.328796 2.323139 1.382132 2.379200 0.000000 2.305104 4.083764 1.349442 1.349521 5.918817 4.934891 2.360991 1.335012 3.607351 0.000000 4.083825 2.304891 5.913953 4.945880 1.349522 1.349568 2.361033 3.607335 1.334930 4.720400 0.000000 2.2497180 0.5556063 0.4455661 -24.34128 -18.89292 -10.09622 -10.09618 -10.09057 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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 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 -24.34326 -24.34279 -24.34179 -24.34161 -24.34153 -24.34128 -18.89292 -10.09622 -10.09618 -10.09057 -10.09056 -1.21656 -1.21263 -1.20055 -1.18627 -1.16619 -1.16518 -1.07768 -0.79837 -0.74491 -0.64165 -0.59558 -0.58015 -0.57080 -0.54644 -0.53936 -0.52614 -0.51470 -0.49294 -0.45821 -0.45417 -0.43610 -0.40965 -0.40802 -0.40757 -0.40653 -0.40532 -0.39861 -0.39189 -0.38338 -0.37420 -0.26570 -0.22069 -0.05768 -0.03042 -0.02063 -0.00489 0.00577 0.00986 0.01867 0.08459 0.18438 0.19475 0.20136 0.24322 0.26103 0.26885 0.28278 0.28734 0.29607 0.31778 0.35759 0.36373 0.39592 0.39747 0.41830 0.44301 0.44744 0.61649 0.65122 0.65294 0.72043 0.72806 0.74420 0.75277 0.77694 0.78683 0.82549 0.83478 0.85613 0.86415 0.88948 0.93141 0.94040 0.96735 0.96812 0.97000 0.98346 1.01084 1.02602 1.13123 1.22023 1.60896 1.77543 1.80615 1.81594 1.85408 1.89019 1.92040 22.17398 22.22667 22.51593 22.51660 41.42811 52.87444 52.88568 52.89162 52.90200 52.92473 52.93964 -0.00003 -0.00026 -0.00037 0.57954 0.00512 0.00031 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.05421 0.02493 -0.07372 0.09189 0.00589 0.02031 0.03383 0.02518 0.01808 -0.00050 -0.03049 -0.02529 0.01891 -0.01924 0.00762 -0.01520 0.00000 0.00000 0.00000 0.00063 0.00000 -0.00075 0.00133 -0.00069 0.00000 0.00000 0.00221 0.00000 -0.00229 -0.00372 0.00000 0.00000 0.00001 -0.00003 0.01510 0.03035 -0.02062 0.00739 -0.02572 -0.00560 0.00160 -0.00628 0.00001 0.00000 -0.02060 0.01301 -0.01963 -0.00001 -0.00777 -0.00324 0.01511 -0.00584 0.00801 -0.00001 -0.00903 -0.00282 0.00142 -0.00001 -0.01556 -0.00240 0.01915 0.00687 0.00002 -0.00412 0.00000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.13099 0.86127 1.03169 0.90884 1.42541 1.08521 1.41369 0.47571 0.30585 0.49196 1.13099 0.86128 1.03165 0.90883 1.42530 1.08544 1.41371 0.47582 0.30588 0.49198 1.13100 0.86128 1.03155 0.91105 1.18628 1.31908 1.41512 0.35095 0.44173 0.48978 1.13100 0.86128 1.03191 0.90860 1.41477 1.09167 1.41395 0.49083 0.30301 0.48950 1.13100 0.86128 1.03164 0.91101 1.18329 1.32173 1.41516 0.34968 0.44311 0.48957 1.13100 0.86128 1.03182 0.90868 1.41474 1.09194 1.41394 0.49104 0.30288 0.48974 1.13224 0.85943 0.94894 0.86577 0.96302 1.17729 1.32689 0.12449 0.39312 0.45582 1.17421 0.81447 0.77102 0.14676 0.84044 0.70220 1.00136 0.01141 0.03401 0.20665 1.17421 0.81447 0.77102 0.14677 0.84078 0.70193 1.00133 0.01172 0.03394 0.20662 1.17419 0.81441 0.76190 0.21109 0.80384 0.70512 1.00408 0.07856 0.03302 0.18249 1.17419 0.81441 0.76189 0.21094 0.80361 0.70530 1.00415 0.07811 0.03346 0.18252 0.0048 0.0120 -0.0002 0.0130 -63.0267 -63.6631 -54.9882 0.0278 0.0004 0.0001 -2.4674 -3.1038 5.5712 0.0278 0.0004 0.0001 0.0710 1.7406 0.0040 0.0006 -2.6196 0.0002 -0.0016 0.2420 0.0013 -0.0001 -1773.1755 -409.4743 -42.8152 0.1520 -0.0009 0.0193 0.0020 -0.0057 0.0012 -363.2213 -273.7670 -71.9837 0.0005 -0.0018 0.0030 0 0 0 0 0 0 0 0 0 0 0 178.03261919999994 AuxInfo=1/0/N:10,11,8,9,3,4,5,6,1,2,7/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:11FFFFFFOC3C3C3C3/rB:;;;;;;s1s7;s2s7;s3s4s8;s5s6s9;/rC:;;;;;;;;;;; 0.000000 2.629470 0.000000 2.809089 5.194834 0.000000 3.664326 5.087356 2.298411 0.000000 5.195087 2.809507 7.262095 6.298877 0.000000 5.087114 3.664406 6.298555 4.735701 2.298421 0.000000 2.391341 2.391332 3.653904 2.809760 3.653865 2.809396 0.000000 1.386330 2.909415 2.395660 2.404065 4.879526 4.190644 1.386935 0.000000 2.909441 1.386392 4.879438 4.190978 2.395768 2.403968 1.386889 2.488249 0.000000 2.381918 4.258198 1.375255 1.373776 6.024913 4.931885 2.373101 1.352766 3.690456 0.000000 4.258233 2.381943 6.024956 4.932400 1.375013 1.374024 2.373119 3.690508 1.352769 4.738143 0.000000 2.0817971 0.5311207 0.4231612 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= 108 108 108 108 108 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 2211 NPrTT= 12166 LenC2= 1963 LenP2D= 7085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 108 108 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -825.681158726608 -825.678637756389 0.002520970218 -825.758075833489 -0.079438077099 -825.757788870335 0.000286963153 -825.758308022049 -0.000519151714 -825.758475887645 -0.000167865596 -825.758478955462 -0.000003067817 -825.758542918287 -0.000063962825 -825.758543034126 -0.000000115839 -825.758543019185 0.000000014941 -825.758543057216 -0.000000038031 -825.758543057646 -0.000000000429 -825.758543057681 -0.000000000035 -825.758543057701 -0.000000000020 -825.758543057701 0.000000000000 -825.758543058 15 8.230654728770e+02 -3.254681940483e+03 9.574262725501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626653. IVT= 56192 IEndB= 56192 NGot= 402653184 MDV= 383958428 LenX= 383958428 LenY= 383945887 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90183354e-03 4.74056085e-03 -6.08577239e-05 1 2 3 4 5 6 7 8 9 10 11 9 9 9 9 9 9 8 6 6 6 6 0.001350624 0.028563010 -0.000003300 -0.001401832 0.028838308 -0.000003444 -0.025004229 -0.000460715 -0.000000846 -0.014155310 -0.020667738 -0.000002020 0.023964539 -0.000450301 0.000004275 0.014669785 -0.021467116 0.000002559 0.000142703 0.009717705 -0.000004117 -0.006208872 -0.014857371 0.000012323 0.006765609 -0.013889467 0.000012565 0.016565926 0.002581041 -0.000001718 -0.016688942 0.002092643 -0.000016275 0.028838308 0.012686434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.771296579731 -825.771366576062 -0.000069996331 -825.771374448927 -0.000007872866 -825.771403326120 -0.000028877193 -825.771405994348 -0.000002668228 -825.771406097729 -0.000000103381 -825.771406124416 -0.000000026687 -825.771406126337 -0.000000001922 -825.771406126350 -0.000000000013 -825.771406126360 -0.000000000010 -825.771406126 10 8.224521588307e+02 -3.223330728066e+03 9.421443549951e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626653. IVT= 56192 IEndB= 56192 NGot= 402653184 MDV= 383958428 LenX= 383958428 LenY= 383945887 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= 6105 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 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 -24.344730 -24.344717 -24.342495 -24.342416 -24.342370 -24.342293 -18.894771 -10.105955 -10.105938 -10.105379 -10.105373 -1.204670 -1.203130 -1.188151 -1.176427 -1.153900 -1.153353 -1.072593 -0.806369 -0.747061 -0.649360 -0.593309 -0.578948 -0.566821 -0.546521 -0.531820 -0.521259 -0.507417 -0.485761 -0.453986 -0.445085 -0.433727 -0.412963 -0.411008 -0.402213 -0.401256 -0.398702 -0.393437 -0.392107 -0.382564 -0.378559 -0.275393 -0.228637 -0.071927 -0.054810 -0.040574 -0.040321 -0.014962 0.003362 0.015781 0.065303 0.183454 0.190345 0.199870 0.228526 0.243492 0.255474 0.272627 0.286386 0.290235 0.291341 0.343803 0.351846 0.387007 0.392951 0.408101 0.414316 0.424427 0.624489 0.628593 0.667494 0.726525 0.726975 0.752764 0.757191 0.776159 0.789933 0.825096 0.834921 0.845178 0.879634 0.897662 0.934444 0.939247 0.963203 0.969072 0.973293 0.979007 1.002746 1.022903 1.091961 1.185431 1.582688 1.766305 1.775177 1.802211 1.839200 1.895582 1.904281 22.155502 22.197842 22.489900 22.499862 41.417118 52.869421 52.871050 52.883965 52.888762 52.926485 52.935270 37.167470 37.167472 37.167623 37.167621 37.167632 37.167630 29.115313 15.958835 15.960601 15.960897 15.961129 3.433514 3.482905 3.527199 3.707190 3.865968 3.885665 2.896054 2.176391 2.247977 2.488027 2.967162 2.763121 2.576820 2.675220 2.990209 3.076581 1.858926 2.186007 2.632534 2.917654 2.925995 3.205554 3.160940 3.237051 3.293869 3.108118 3.337327 2.953915 3.456190 3.243040 2.438954 2.547780 2.423602 3.100449 3.421598 2.579525 3.799234 3.522807 3.195378 3.499065 1.770099 1.419827 1.148230 3.081183 1.193199 1.718939 2.252158 1.255986 2.318769 1.985331 3.117952 1.994391 2.085438 1.424122 2.275797 2.971924 3.583461 2.928221 2.694503 2.755962 2.930418 3.081913 3.403040 3.082422 3.401697 3.032677 3.253140 3.412202 2.982780 2.825032 3.136647 3.071583 3.130464 3.329326 3.300868 3.351123 3.340980 3.113247 3.336818 3.497867 3.579020 5.269725 6.191109 6.229410 6.309815 6.282990 6.440150 6.475562 57.387243 57.388811 57.397872 57.397737 105.848042 135.446423 135.443796 135.439667 135.440294 135.434009 135.432370 8.224521588307D+02 PT166.200S 2017-06-15T08:27:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F F F F F O C C C C -0.130632 -0.130869 -0.137808 -0.136518 -0.137477 -0.137060 -0.247018 0.297472 0.297202 0.231291 0.231416 0.00000 -24.34229 -18.89477 -10.10596 -10.10594 -10.10538 -10.10537 -1.20467 -1.20313 -1.18815 -1.17643 -1.15390 -1.15335 -1.07259 -0.80637 -0.74706 -0.64936 -0.59331 -0.57895 -0.56682 -0.54652 -0.53182 -0.52126 -0.50742 -0.48576 -0.45399 -0.44509 -0.43373 -0.41296 -0.41101 -0.40221 -0.40126 -0.39870 -0.39344 -0.39211 -0.38256 -0.37856 -0.27539 -0.22864 -0.07193 -0.05481 -0.04057 -0.04032 -0.01496 0.00336 0.01578 0.06530 0.18345 0.19034 0.19987 0.22853 0.24349 0.25547 0.27263 0.28639 0.29024 0.29134 0.34380 0.35185 0.38701 0.39295 0.40810 0.41432 0.42443 0.62449 0.62859 0.66749 0.72652 0.72697 0.75276 0.75719 0.77616 0.78993 0.82510 0.83492 0.84518 0.87963 0.89766 0.93444 0.93925 0.96320 0.96907 0.97329 0.97901 1.00275 1.02290 1.09196 1.18543 1.58269 1.76631 1.77518 1.80221 1.83920 1.89558 1.90428 22.15550 22.19784 22.48990 22.49986 41.41712 52.86942 52.87105 52.88396 52.88876 52.92648 52.93527 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 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 -24.34473 -24.34472 -24.34250 -24.34242 -24.34237 -24.34229 -18.89477 -10.10596 -10.10594 -10.10538 -10.10537 -1.20467 -1.20313 -1.18815 -1.17643 -1.15390 -1.15335 -1.07259 -0.80637 -0.74706 -0.64936 -0.59331 -0.57895 -0.56682 -0.54652 -0.53182 -0.52126 -0.50742 -0.48576 -0.45399 -0.44509 -0.43373 -0.41296 -0.41101 -0.40221 -0.40126 -0.39870 -0.39344 -0.39211 -0.38256 -0.37856 -0.27539 -0.22864 -0.07193 -0.05481 -0.04057 -0.04032 -0.01496 0.00336 0.01578 0.06530 0.18345 0.19034 0.19987 0.22853 0.24349 0.25547 0.27263 0.28639 0.29024 0.29134 0.34380 0.35185 0.38701 0.39295 0.40810 0.41432 0.42443 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.13103 0.86125 1.03361 0.91414 1.42028 1.07086 1.41498 0.48157 0.31708 0.49533 1.13103 0.86125 1.03360 0.91416 1.42023 1.07089 1.41498 0.48158 0.31712 0.49534 1.13103 0.86126 1.03298 0.91403 1.12821 1.36599 1.41371 0.33641 0.46823 0.49346 1.13103 0.86126 1.03362 0.91110 1.41615 1.07960 1.41224 0.49363 0.30922 0.49265 1.13103 0.86126 1.03299 0.91399 1.12794 1.36634 1.41372 0.33615 0.46836 0.49340 1.13103 0.86126 1.03362 0.91115 1.41618 1.07950 1.41223 0.49370 0.30931 0.49271 1.13215 0.85960 0.93823 0.85473 0.95532 1.20657 1.32240 0.11711 0.41807 0.46058 1.17429 0.81454 0.76894 0.17060 0.80843 0.70119 0.99556 0.01548 0.02740 0.20718 1.17429 0.81454 0.76894 0.17062 0.80830 0.70131 0.99555 0.01553 0.02736 0.20718 1.17428 0.81444 0.76323 0.23835 0.77590 0.70237 0.99399 0.06674 0.03930 0.18940 1.17428 0.81444 0.76323 0.23834 0.77575 0.70252 0.99400 0.06667 0.03936 0.18940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F F F F F O C C C C -0.140131 -0.140191 -0.145323 -0.140511 -0.145163 -0.140687 -0.264749 0.316391 0.316368 0.241991 0.242004 0.00000 3.94770102e-04 5.81359764e-02 2.69498741e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 0.1478 0.0001 0.1478 -64.7707 -63.8853 -55.2715 0.0048 -0.0001 0.0007 -3.4615 -2.5761 6.0376 0.0048 -0.0001 0.0007 0.0283 0.4683 0.0023 -0.0046 -0.2979 0.0060 0.0006 0.0633 0.0009 0.0021 -1879.8234 -442.4573 -43.2178 0.4182 -0.0040 0.3771 0.0007 -0.0033 0.0011 -380.8618 -286.7602 -77.0474 0.0012 -0.0024 0.1120 0 -825.7714061 2.908E-9 5.958E-4 -2.5735422,-1.9153012,4.4888434,0.0035959,-0.0000608,0.0004967 C01 [X(C4F6O1)] 0.0003948 0.058136 0.0000269 @ -0.000261596 0.000363167 0.000004165 0.000262189 0.000340032 0.000000085 -0.000086176 -0.000032938 0.000002974 -0.000090913 -0.000008505 0.000000886 0.000188720 0.000030098 0.000001010 0.000109061 0.000114928 0.000000306 -0.000011064 0.001843997 0.000013447 0.000783886 -0.001793732 -0.000010200 -0.000748543 -0.001729914 -0.000004635 0.000086177 0.000544715 -0.000005496 -0.000231741 0.000328151 -0.000002542 178.03261919999994 AuxInfo=1/0/N:10,11,8,9,3,4,5,6,1,2,7/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:11FFFFFFOC3C3C3C3/rB:;;;;;;s1s7;s2s7;s3s4s8;s5s6s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000083286 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4F6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.03261919999994 0 1 AuxInfo=1/0/N:10,11,8,9,3,4,5,6,1,2,7/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:11FFFFFFOC3C3C3C3/rB:;;;;;;s1s7;s2s7;s3s4s8;s5s6s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1733.inp" -scrdir="/scratch/" chk=000083286-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083286 1 2 3 4 5 6 7 8 9 10 11 19 19 19 19 19 19 16 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 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 (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| 0.001844 0.000596 0.008441 0.003371 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.565684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.9627806695 110 264 110 43 43 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 178.03261919999994 AuxInfo=1/0/N:10,11,8,9,3,4,5,6,1,2,7/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:11FFFFFFOC3C3C3C3/rB:;;;;;;s1s7;s2s7;s3s4s8;s5s6s9;/rC:;;;;;;;;;;; 0.000000 2.629469 0.000000 2.809089 5.194834 0.000000 3.664327 5.087357 2.298411 0.000000 5.195086 2.809507 7.262094 6.298877 0.000000 5.087114 3.664407 6.298555 4.735702 2.298420 0.000000 2.391341 2.391332 3.653904 2.809761 3.653865 2.809396 0.000000 1.386330 2.909415 2.395660 2.404066 4.879525 4.190644 1.386935 0.000000 2.909441 1.386392 4.879438 4.190979 2.395768 2.403969 1.386889 2.488248 0.000000 2.381918 4.258197 1.375255 1.373777 6.024912 4.931885 2.373100 1.352766 3.690455 0.000000 4.258232 2.381943 6.024956 4.932401 1.375012 1.374025 2.373119 3.690508 1.352769 4.738143 0.000000 C4F6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 178.03261919999994 AuxInfo=1/0/N:10,11,8,9,3,4,5,6,1,2,7/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:11FFFFFFOC3C3C3C3/rB:;;;;;;s1s7;s2s7;s3s4s8;s5s6s9;/rC:;;;;;;;;;;; 2.0817962 0.5311208 0.4231612 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= 2211 NPrTT= 12166 LenC2= 1963 LenP2D= 7085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 108 108 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -825.683748128632 -825.671816165774 0.011931962858 -825.770597356575 -0.098781190801 -825.770875902208 -0.000278545633 -825.771367940541 -0.000492038333 -825.771386219993 -0.000018279452 -825.771394451531 -0.000008231538 -825.771395357282 -0.000000905751 -825.771406005415 -0.000010648133 -825.771406122017 -0.000000116602 -825.771406109462 0.000000012555 -825.771406124422 -0.000000014960 -825.771406124747 -0.000000000324 -825.771406124770 -0.000000000023 -825.771406124775 -0.000000000005 -825.771406125 15 8.224521571167e+02 -3.223330665563e+03 9.421443216518e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19626829. IVT= 56368 IEndB= 56368 NGot= 939524096 MDV= 920829164 LenX= 920829164 LenY= 920816623 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= 6105 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19591523. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 8.00D-15 2.78D-09 XBig12= 2.07D+02 1.31D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.00D-15 2.78D-09 XBig12= 9.14D+01 5.56D+00. 33 vectors produced by pass 2 Test12= 8.00D-15 2.78D-09 XBig12= 6.60D-01 2.15D-01. 33 vectors produced by pass 3 Test12= 8.00D-15 2.78D-09 XBig12= 1.92D-03 8.89D-03. 33 vectors produced by pass 4 Test12= 8.00D-15 2.78D-09 XBig12= 1.35D-06 2.99D-04. 13 vectors produced by pass 5 Test12= 8.00D-15 2.78D-09 XBig12= 4.12D-10 4.51D-06. 2 vectors produced by pass 6 Test12= 8.00D-15 2.78D-09 XBig12= 3.39D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 180 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.349 0.000 53.337 -0.001 0.001 23.052 171.095 0.003 110.228 -0.004 0.002 31.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT199.500S 2017-06-15T08:28:49.000+02:00 -24.34473 -24.34472 -24.34250 -24.34242 -24.34237 -24.34229 -18.89477 -10.10596 -10.10594 -10.10538 -10.10537 -1.20467 -1.20313 -1.18815 -1.17643 -1.15390 -1.15335 -1.07259 -0.80637 -0.74706 -0.64936 -0.59331 -0.57895 -0.56682 -0.54652 -0.53182 -0.52126 -0.50742 -0.48576 -0.45399 -0.44509 -0.43373 -0.41296 -0.41101 -0.40221 -0.40126 -0.39870 -0.39344 -0.39211 -0.38256 -0.37856 -0.27539 -0.22864 -0.07193 -0.05481 -0.04057 -0.04032 -0.01496 0.00336 0.01578 0.06530 0.18345 0.19034 0.19987 0.22853 0.24349 0.25547 0.27263 0.28639 0.29024 0.29134 0.34380 0.35185 0.38701 0.39295 0.40810 0.41432 0.42443 0.62449 0.62859 0.66749 0.72652 0.72697 0.75276 0.75719 0.77616 0.78993 0.82510 0.83492 0.84518 0.87963 0.89766 0.93444 0.93925 0.96320 0.96907 0.97329 0.97901 1.00275 1.02290 1.09196 1.18543 1.58269 1.76630 1.77518 1.80221 1.83920 1.89558 1.90428 22.15550 22.19784 22.48990 22.49986 41.41712 52.86942 52.87105 52.88396 52.88876 52.92648 52.93527 1-A. 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