Gaussian 09 GINC-KIMIK2029 CBGUSER 000282348 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 177.1454096 0 1 AuxInfo=1/0/N:8,9,3,4,5,6,7,2,1/E:(3,4,5)(6,7)/CRV:6.1,7.1/rA:12SSFFFO1O1CCHHH/rB:s1;;;;s1;s1;s1;s2s3s4s5;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30063.inp" -scrdir="/scratch/" chk=000282348.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282348 1 2 3 4 5 6 7 8 9 10 11 12 32 32 19 19 19 16 16 12 12 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 3 4 5 8 8 8 2 6 7 8 9 9 9 9 10 11 12 2.1395 1.4233 1.4264 1.73 1.809 1.3266 1.3313 1.3325 1.1044 1.1046 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 1 1 1 10 10 11 2 2 2 3 3 4 1 1 1 1 1 1 2 8 8 8 8 8 8 9 9 9 9 9 9 6 7 8 7 8 8 9 10 11 12 11 12 12 3 4 5 4 5 5 106.1047 100.9718 102.0206 123.4977 110.7433 110.6586 101.0392 114.7518 113.0512 113.8282 104.1402 105.1799 104.852 112.836 112.2207 112.0545 107.0104 106.1897 106.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 2 2 2 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 10 11 12 10 11 12 3 4 5 -34.3419 -164.217 81.6595 34.7032 153.9478 -86.5502 147.2796 -93.4758 26.0262 -72.05 47.1946 166.6966 126.4977 5.5059 -113.6994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 100 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 12 12 12 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= 2346 NPrTT= 11521 LenC2= 2176 LenP2D= 7156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.84D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00569 0.00816 0.06484 0.06978 0.07192 0.08145 0.10314 0.14521 0.15193 0.15662 0.15972 0.16132 0.16695 0.18287 0.22847 0.23746 0.25488 0.27136 0.28087 0.30841 0.32657 0.33165 0.33270 0.35449 0.49518 0.58671 0.63020 0.76729 1.08145 RFO step: Lambda=-1.25830008D-06. 1 2 3 0.00415712 0.00001148 0.00000000 0.00001021 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 4.84409 3.06513 3.06476 3.61481 3.50537 2.65351 2.69888 2.65982 2.07473 2.07773 2.07412 1.92884 1.82622 1.73820 2.12440 1.90346 1.90272 1.69968 1.84315 1.84008 1.84427 1.97327 1.96957 1.97785 1.99601 1.96124 1.91146 1.84782 1.87535 1.86534 -0.60794 -2.92362 1.39282 0.97310 3.06630 -1.11789 2.99328 -1.19670 0.90229 -0.93323 1.15997 -3.02422 1.25690 -0.85029 -2.92056 0.00010 -0.00050 -0.00042 0.00007 -0.00024 -0.00027 0.00033 -0.00013 0.00000 -0.00002 0.00002 0.00003 -0.00019 0.00014 0.00011 -0.00010 0.00002 0.00005 -0.00005 -0.00008 -0.00002 0.00005 0.00004 0.00005 -0.00009 0.00003 0.00011 0.00000 0.00004 -0.00008 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 0.00003 0.00001 0.00002 0.00010 0.00009 0.00010 -0.00001 0.00004 0.00006 0.00016 0.00015 0.00013 0.00022 -0.00054 -0.00016 0.00024 0.00020 0.00003 -0.00002 0.00006 0.00046 -0.00034 0.00062 -0.00025 -0.00020 -0.00011 0.00007 -0.00015 -0.00059 0.00005 0.00005 0.00039 0.00015 -0.00010 -0.00061 -0.00014 0.00036 0.00045 0.00010 -0.00282 -0.00257 -0.00257 0.00463 0.00433 0.00423 0.00536 0.00506 0.00497 0.00477 0.00447 0.00438 0.00310 0.00316 0.00351 -0.00006 -0.00042 -0.00036 0.00006 -0.00027 -0.00038 0.00039 -0.00015 -0.00003 -0.00002 -0.00006 0.00019 -0.00108 0.00043 0.00051 -0.00013 0.00005 0.00068 -0.00022 -0.00014 0.00001 0.00007 0.00015 0.00006 -0.00009 0.00045 0.00057 -0.00025 -0.00028 -0.00048 -0.00123 -0.00120 -0.00109 0.00297 0.00288 0.00289 0.00334 0.00325 0.00326 0.00396 0.00387 0.00388 -0.00017 -0.00012 -0.00018 0.00010 -0.00027 -0.00023 0.00028 -0.00081 -0.00055 0.00063 0.00005 0.00000 -0.00004 0.00000 0.00065 -0.00142 0.00105 0.00026 -0.00032 -0.00006 0.00074 -0.00037 -0.00074 0.00006 0.00013 0.00054 0.00021 -0.00019 -0.00016 0.00043 0.00011 0.00017 -0.00038 -0.00405 -0.00377 -0.00367 0.00759 0.00721 0.00712 0.00870 0.00831 0.00822 0.00873 0.00835 0.00826 0.00293 0.00305 0.00334 4.84419 3.06486 3.06453 3.61509 3.50456 2.65296 2.69952 2.65987 2.07472 2.07769 2.07413 1.92949 1.82480 1.73925 2.12466 1.90314 1.90266 1.70042 1.84278 1.83934 1.84432 1.97340 1.97011 1.97807 1.99581 1.96108 1.91189 1.84793 1.87553 1.86496 -0.61200 -2.92739 1.38915 0.98069 3.07351 -1.11077 3.00197 -1.18839 0.91051 -0.92450 1.16832 -3.01596 1.25982 -0.84724 -2.91723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000139 0.009496 0.004156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475775e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 3 4 5 8 8 8 2 6 7 8 9 9 9 9 10 11 12 2.5634 1.622 1.6218 1.9129 1.855 1.4042 1.4282 1.4075 1.0979 1.0995 1.0976 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 2 2 2 6 6 7 1 1 1 1 10 10 11 2 2 2 3 3 4 1 1 1 1 1 1 2 8 8 8 8 8 8 9 9 9 9 9 9 6 7 8 7 8 8 9 10 11 12 11 12 12 3 4 5 4 5 5 110.5143 104.6347 99.5915 121.7189 109.0601 109.0177 97.3843 105.6048 105.4287 105.6687 113.06 112.8479 113.3227 114.3627 112.3707 109.5186 105.8723 107.4498 106.8762 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 6 7 8 2 2 2 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 11 12 10 11 12 10 11 12 3 4 -34.8327 -167.5108 79.8027 55.7544 175.6863 -64.0504 171.502 -68.5661 51.6972 -53.4703 66.4616 -173.2751 72.015 -48.718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 177.1454096 AuxInfo=1/0/N:8,9,3,4,5,6,7,2,1/E:(3,4,5)(6,7)/CRV:6.1,7.1/rA:12SSFFFO1O1CCHHH/rB:s1;;;;s1;s1;s1;s2s3s4s5;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 2.139547 0.000000 4.053468 2.625797 0.000000 2.861202 2.620363 2.136678 0.000000 3.925914 2.618811 2.126259 2.128245 0.000000 1.423251 2.879702 3.835155 2.337197 4.086905 0.000000 1.426399 2.788184 5.027828 4.198729 5.082087 2.510203 0.000000 1.729975 3.018640 4.903011 3.367336 3.970475 2.600497 2.601650 0.000000 3.054882 1.808986 1.326554 1.331298 1.332494 3.051488 4.183516 3.639349 0.000000 2.410886 2.982108 5.057972 3.839673 3.834367 3.506347 3.037836 1.104395 3.770735 0.000000 2.389446 4.004498 5.963975 4.344982 5.061626 3.174793 2.841989 1.104610 4.722104 1.742382 0.000000 2.399604 3.467093 4.801774 2.990045 3.666427 2.749581 3.550879 1.104913 3.521428 1.754871 1.751194 0.000000 2.3119967 0.8425157 0.8177609 -18.79840 -18.79778 -10.18990 -9.96968 -7.97189 -7.74395 -5.99196 -5.98802 -5.98662 -5.76710 -5.76217 -5.75167 -1.27869 -1.17616 -1.17011 -1.14808 -1.03087 -0.81097 -0.77045 -0.65996 -0.61299 -0.57047 -0.56795 -0.56255 -0.49334 -0.48791 -0.46322 -0.43598 -0.43232 -0.42547 -0.41814 -0.39730 -0.39573 -0.37429 -0.35440 -0.32165 -0.31095 -0.29978 -0.29519 -0.27290 -0.12300 -0.04049 -0.01880 0.02172 0.04439 0.07196 0.07708 0.08828 0.11351 0.12646 0.16274 0.19236 0.20076 0.21570 0.25109 0.28998 0.30929 0.37607 0.43138 0.46774 0.49125 0.51632 0.54523 0.55404 0.55924 0.59838 0.62609 0.65320 0.67077 0.69857 0.71913 0.75013 0.77524 0.79283 0.81581 0.83768 0.85758 0.94947 0.97055 1.01047 1.01914 1.03174 1.05603 1.10270 1.15645 1.43192 1.50177 1.75589 1.79004 2.01022 4.95408 5.01559 5.07710 5.10882 5.11581 5.18992 7.19545 7.27152 22.21408 22.49140 41.46126 41.46911 52.87598 52.88845 52.98597 191.43219 191.51712 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 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 -88.36534 -88.13694 -24.33612 -24.33283 -24.33262 -18.79840 -18.79778 -10.18990 -9.96968 -7.97189 -7.74395 -5.99196 -5.98802 -5.98662 -5.76710 -5.76217 -5.75167 -1.27869 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6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74093 1.22755 0.97448 1.00780 1.14976 0.47951 1.80027 1.80101 1.80036 0.20820 0.20737 0.20842 0.75384 0.76527 0.74701 0.50012 0.28017 0.39563 0.74114 1.22720 0.97884 1.00725 1.10024 0.83165 1.79303 1.79756 1.80583 0.21088 0.21045 0.20876 0.63745 0.69587 0.80346 0.41486 0.57978 0.79291 1.13097 0.86126 1.03249 0.88534 1.15774 1.40883 1.37676 0.30003 0.47156 0.46237 1.13098 0.86124 1.03194 0.88996 1.36845 1.30557 1.26954 0.44822 0.41176 0.37620 1.13097 0.86127 1.03087 0.88574 1.40777 1.29115 1.24558 0.48249 0.40027 0.36786 1.13256 0.85897 0.96444 1.01754 1.17200 1.19828 1.03787 0.41994 0.40725 0.27911 1.13256 0.85899 0.96295 1.01791 1.16458 1.01713 1.22591 0.40499 0.27830 0.44623 1.17405 0.81430 0.72770 0.77840 0.94491 0.92365 0.93822 0.21139 0.14564 0.17623 1.17457 0.81406 0.82221 0.35025 0.80421 0.85632 0.75394 0.09825 0.13572 0.11063 0.49276 0.20238 0.49467 0.18856 0.49176 0.20767 -2.7201 2.3530 -2.7473 4.5258 -60.1757 -72.7026 -69.3363 -7.2259 5.3597 0.1854 7.2292 -5.2977 -1.9315 -7.2259 5.3597 0.1854 49.9888 95.7563 19.7655 39.7532 42.9939 -0.7540 25.0584 23.8445 8.1421 0.8777 -955.1198 -495.8754 -319.7732 -182.3091 73.0228 -182.0063 13.1487 71.0134 9.5778 -285.5165 -215.8096 -128.2285 5.9426 24.9169 -47.9899 0 0 0 0 0 0 0 0 0 0 0 0 177.1454096 AuxInfo=1/0/N:9,3,4,5,2;8,6,7,1/E:(2,3,4);(2,3)/CRV:5.1;2.1,3.1,4.3/rA:12S3S1FFFO1O1CCHHH/rB:;;;;s1;s1;s1;s2s3s4s5;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 2.563382 0.000000 3.705174 2.749824 0.000000 3.349379 2.738099 2.260171 0.000000 4.674456 2.677062 2.266749 2.277711 0.000000 1.621998 3.480794 3.305369 3.412099 4.935924 0.000000 1.621803 3.361830 5.012116 4.878412 5.884871 2.833227 0.000000 1.912876 3.444424 4.673554 3.287716 5.063962 2.883815 2.882912 0.000000 3.351725 1.854963 1.404177 1.428186 1.407518 3.530209 4.668734 3.930728 0.000000 2.448337 3.382827 5.168938 3.722563 5.156945 3.764459 3.004735 1.097897 4.205318 0.000000 2.446839 4.447965 5.493865 4.190591 6.098737 3.125165 3.106491 1.099488 4.909846 1.833003 0.000000 2.449047 3.481145 4.207501 2.478598 4.496199 2.993454 3.765853 1.097578 3.439424 1.829165 1.835510 0.000000 1.9192364 0.6999999 0.6720678 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= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2346 NPrTT= 11521 LenC2= 2117 LenP2D= 6888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.02D-02 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 12 MxSgA2= 12. 1 Closed 1 0 1 -1322.63967912227 -1322.13148104077 0.508198081497 -1322.92753312598 -0.796052085205 -1323.05680987937 -0.129276753394 -1323.11500005617 -0.058190176802 -1323.12638760365 -0.011387547472 -1323.13057773255 -0.004190128904 -1323.13101449694 -0.000436764395 -1323.13101839635 -0.000003899408 -1323.13102056951 -0.000002173162 -1323.13098348119 0.000037088324 -1323.13098356176 -0.000000080569 -1323.13098344645 0.000000115307 -1323.13098365830 -0.000000211849 -1323.13098366941 -0.000000011109 -1323.13098367071 -0.000000001296 -1323.13098367076 -0.000000000055 -1323.13098367076 -0.000000000002 -1323.13098367 18 1.321403642667e+03 -4.651227944284e+03 1.250628631400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07016981e+00 9.25760345e-01 -1.08086072e+00 1 2 3 4 5 6 7 8 9 10 11 12 16 16 9 9 9 8 8 6 6 1 1 1 0.001709299 0.068353823 -0.105666419 0.053209476 -0.040572083 -0.052590115 0.063719234 -0.027008275 0.022904216 -0.024763885 0.045352450 0.046437739 0.007739071 0.040717119 -0.064937230 0.045399575 0.090739296 0.195164968 -0.099239963 -0.194723781 -0.004326724 -0.049870746 0.059151016 -0.051566118 -0.013328706 -0.021806486 -0.004918881 0.005895437 -0.008397430 0.005144115 0.001822468 -0.006252647 0.008391250 0.007708739 -0.005553001 0.005963198 0.195164968 0.063469261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1323.26653795995 -1323.26664447076 -0.000106510812 -1323.26663250472 0.000011966044 -1323.26664474897 -0.000012244250 -1323.26664568472 -0.000000935757 -1323.26681451601 -0.000168831285 -1323.26680825107 0.000006264941 -1323.26681474505 -0.000006493978 -1323.26681455284 0.000000192207 -1323.26681489630 -0.000000343465 -1323.26681491142 -0.000000015121 -1323.26681491170 -0.000000000274 -1323.26681491176 -0.000000000065 -1323.26681491175 0.000000000013 -1323.26681491 14 1.319004505784e+03 -4.513988783225e+03 1.184218311257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.332586 -88.146989 -24.332842 -24.331088 -24.326995 -18.828420 -18.826920 -10.186373 -9.994547 -7.925301 -7.746734 -5.945762 -5.943267 -5.941630 -5.769998 -5.766850 -5.755070 -1.215066 -1.140140 -1.135685 -1.021379 -0.937020 -0.765222 -0.745104 -0.638080 -0.617521 -0.543557 -0.539484 -0.503332 -0.475632 -0.472304 -0.466742 -0.428517 -0.422428 -0.413605 -0.412068 -0.388239 -0.384602 -0.367307 -0.352987 -0.301332 -0.298725 -0.290423 -0.286855 -0.265814 -0.207412 -0.103834 -0.062440 -0.056915 -0.024070 0.016681 0.029859 0.037579 0.064456 0.108837 0.114818 0.189402 0.196403 0.208122 0.256688 0.270911 0.288654 0.348694 0.395126 0.423595 0.483059 0.521894 0.533037 0.565551 0.585439 0.597886 0.638123 0.664324 0.680925 0.693161 0.708665 0.739440 0.757912 0.766328 0.805157 0.822549 0.831884 0.856266 0.932155 0.955940 0.997501 1.034276 1.042457 1.100431 1.161829 1.288254 1.376413 1.699184 1.754282 2.007642 4.984911 4.989134 5.009948 5.072425 5.103007 5.149341 7.119665 7.238934 22.193975 22.458523 41.333042 41.357250 52.850484 52.871344 52.981745 191.318532 191.467013 121.098097 121.096241 37.167133 37.167572 37.167036 29.118736 29.118795 15.967066 15.953965 18.404481 18.394079 17.466070 17.472846 17.476676 17.454666 17.460009 17.475786 3.304517 3.869759 3.880411 2.660247 2.885587 2.057213 2.249987 2.738523 2.946481 2.759605 2.777465 2.050173 1.728304 2.058308 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0.08127 -0.06400 0.08615 -0.05803 0.02576 -0.10244 -0.03711 0.06525 0.00401 -0.18921 0.00553 -0.00889 0.00244 -0.00959 0.01292 -0.00628 0.01243 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74109 1.22731 0.97782 1.00646 1.16193 0.59087 1.79792 1.79629 1.79635 0.21029 0.20871 0.20933 0.69573 0.69728 0.68922 0.56214 0.32973 0.38608 0.74119 1.22713 0.98005 1.00718 1.11159 0.86919 1.79390 1.79722 1.80014 0.21258 0.21116 0.21141 0.62361 0.68200 0.70725 0.58396 0.58514 0.75406 1.13107 0.86121 1.03539 0.90551 1.35506 1.41215 1.13293 0.46354 0.48838 0.33565 1.13105 0.86126 1.03034 0.91215 1.29911 1.19196 1.41107 0.45217 0.37598 0.50441 1.13106 0.86121 1.03481 0.90700 1.21807 1.38454 1.29743 0.38445 0.47963 0.43585 1.13294 0.85881 0.99080 1.01854 1.14079 1.20478 0.88628 0.45015 0.47376 0.29865 1.13293 0.85882 0.98952 1.01900 1.06247 0.94923 1.22329 0.41547 0.33429 0.48663 1.17435 0.81422 0.74253 0.81125 0.91214 0.84015 0.92235 0.19363 0.14451 0.18234 1.17496 0.81399 0.81952 0.41496 0.74262 0.80524 0.72384 0.09994 0.13243 0.10756 0.49884 0.20756 0.49941 0.19596 0.49690 0.19389 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S F F F O O C C H H H 0.915451 0.101239 -0.120882 -0.169482 -0.134060 -0.455505 -0.471653 -0.737474 0.164931 0.293598 0.304625 0.309212 0.00000 -1.30005885e+00 8.37402113e-01 -9.76423675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3044 2.1285 -2.4818 4.6485 -60.0710 -73.2624 -70.0846 -8.0027 4.2669 1.0310 7.7350 -5.4564 -2.2786 -8.0027 4.2669 1.0310 38.3915 99.0543 35.4157 38.9356 45.4522 9.7822 21.8372 26.8819 14.7294 0.6585 -1100.9633 -589.6137 -416.1559 -231.5607 98.9353 -223.7080 9.2605 104.8160 12.7084 -331.6662 -261.2905 -155.6168 5.2192 31.7885 -60.2311 0 -1323.2668149 9.678E-9 2.115E-4 5.7507963,-4.0567223,-1.694074,-5.9497979,3.1722987,0.7664875 C01 [X(C2H3F3O2S2)] -1.3000588 0.8374021 -0.9764237 @ -0.000186485 -0.000199666 0.000634716 0.000156664 0.000079371 0.000088942 -0.000125259 -0.000021678 -0.000248476 -0.000157593 0.000269509 0.000016695 -0.000122439 0.000014015 0.000059863 -0.000151446 -0.000104783 -0.000468008 0.000277032 0.000349463 -0.000091871 -0.000108910 0.000174698 -0.000035565 0.000330031 -0.000524614 -0.000022430 -0.000019465 -0.000034270 0.000025060 0.000050623 -0.000002388 0.000053994 0.000057247 0.000000343 -0.000012920 177.1454096 AuxInfo=1/0/N:9,3,4,5,2;8,6,7,1/E:(2,3,4);(2,3)/CRV:5.1;2.1,3.1,4.3/rA:12S3S1FFFO1O1CCHHH/rB:;;;;s1;s1;s1;s2s3s4s5;s8;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000282348 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H3F3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.1454096 0 1 AuxInfo=1/0/N:9,3,4,5,2;8,6,7,1/E:(2,3,4);(2,3)/CRV:5.1;2.1,3.1,4.3/rA:12S3S1FFFO1O1CCHHH/rB:;;;;s1;s1;s1;s2s3s4s5;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30789.inp" -scrdir="/scratch/" chk=000282348-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 000282348 1 2 3 4 5 6 7 8 9 10 11 12 32 32 19 19 19 16 16 12 12 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 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 (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| 0.000622 0.000239 0.115448 0.038334 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.671526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.4991591834 112 252 112 45 45 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 177.1454096 AuxInfo=1/0/N:9,3,4,5,2;8,6,7,1/E:(2,3,4);(2,3)/CRV:5.1;2.1,3.1,4.3/rA:12S3S1FFFO1O1CCHHH/rB:;;;;s1;s1;s1;s2s3s4s5;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 2.563382 0.000000 3.705174 2.749825 0.000000 3.349379 2.738099 2.260171 0.000000 4.674456 2.677063 2.266749 2.277711 0.000000 1.621997 3.480794 3.305368 3.412098 4.935924 0.000000 1.621804 3.361829 5.012116 4.878411 5.884871 2.833227 0.000000 1.912875 3.444423 4.673554 3.287716 5.063962 2.883815 2.882912 0.000000 3.351725 1.854963 1.404177 1.428186 1.407518 3.530209 4.668734 3.930727 0.000000 2.448337 3.382827 5.168939 3.722563 5.156946 3.764459 3.004735 1.097897 4.205318 0.000000 2.446839 4.447965 5.493865 4.190591 6.098737 3.125164 3.106492 1.099489 4.909846 1.833004 0.000000 2.449046 3.481144 4.207500 2.478597 4.496199 2.993453 3.765853 1.097578 3.439423 1.829166 1.835510 0.000000 C2H3F3O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 177.1454096 AuxInfo=1/0/N:9,3,4,5,2;8,6,7,1/E:(2,3,4);(2,3)/CRV:5.1;2.1,3.1,4.3/rA:12S3S1FFFO1O1CCHHH/rB:;;;;s1;s1;s1;s2s3s4s5;s8;s8;s8;/rC:;;;;;;;;;;;; 1.9192365 0.7000000 0.6720678 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= 2346 NPrTT= 11521 LenC2= 2117 LenP2D= 6888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.02D-02 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 12 MxSgA2= 12. 1 Closed 1 0 1 -1322.71026468284 -1322.61797206883 0.092292614011 -1320.22320682916 2.394765239667 -1322.27982809883 -2.056621269673 -1322.83235155338 -0.552523454548 -1322.88134514440 -0.048993591013 -1323.12671003079 -0.245364886390 -1323.11891023278 0.007799798008 -1323.26366221023 -0.144751977450 -1323.26578805136 -0.002125841133 -1323.26677783354 -0.000989782175 -1323.26679422576 -0.000016392223 -1323.26681186502 -0.000017639261 -1323.26679868158 0.000013183434 -1323.26678800618 0.000010675409 -1323.26679869768 -0.000010691505 -1323.26679906151 -0.000000363829 -1323.26679910508 -0.000000043565 -1323.26679917376 -0.000000068686 -1323.26679917478 -0.000000001023 -1323.26679917493 -0.000000000146 -1323.26679917495 -0.000000000016 -1323.26679917495 -0.000000000003 -1323.26679917 23 1.319004489435e+03 -4.513988872343e+03 1.184218424550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018680. IVT= 57730 IEndB= 57730 NGot= 939524096 MDV= 919441411 LenX= 919441411 LenY= 919428426 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= 6328 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20979948. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.73D-15 2.56D-09 XBig12= 8.62D+02 2.45D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.73D-15 2.56D-09 XBig12= 7.11D+02 5.46D+00. 36 vectors produced by pass 2 Test12= 7.73D-15 2.56D-09 XBig12= 4.80D+00 6.16D-01. 36 vectors produced by pass 3 Test12= 7.73D-15 2.56D-09 XBig12= 9.45D-03 1.91D-02. 34 vectors produced by pass 4 Test12= 7.73D-15 2.56D-09 XBig12= 8.61D-06 4.82D-04. 8 vectors produced by pass 5 Test12= 7.73D-15 2.56D-09 XBig12= 1.23D-09 5.86D-06. 3 vectors produced by pass 6 Test12= 7.73D-15 2.56D-09 XBig12= 6.16D-13 2.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 189 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.695 8.726 75.001 1.112 3.170 60.347 365.351 55.523 259.181 41.155 59.541 138.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT217.500S 2018-04-25T00:32:09.000+02:00 -88.33259 -88.14698 -24.33284 -24.33109 -24.32700 -18.82842 -18.82692 -10.18637 -9.99454 -7.92530 -7.74672 -5.94576 -5.94327 -5.94163 -5.76999 -5.76684 -5.75506 -1.21507 -1.14014 -1.13569 -1.02138 -0.93702 -0.76522 -0.74510 -0.63808 -0.61752 -0.54356 -0.53948 -0.50333 -0.47563 -0.47230 -0.46674 -0.42852 -0.42243 -0.41361 -0.41207 -0.38824 -0.38460 -0.36731 -0.35298 -0.30133 -0.29873 -0.29042 -0.28686 -0.26580 -0.20742 -0.10383 -0.06245 -0.05692 -0.02408 0.01668 0.02986 0.03758 0.06446 0.10886 0.11482 0.18943 0.19641 0.20812 0.25667 0.27092 0.28866 0.34871 0.39512 0.42363 0.48306 0.52192 0.53305 0.56558 0.58544 0.59789 0.63812 0.66432 0.68093 0.69317 0.70867 0.73942 0.75792 0.76632 0.80516 0.82253 0.83188 0.85624 0.93216 0.95593 0.99750 1.03428 1.04246 1.10043 1.16182 1.28824 1.37639 1.69917 1.75429 2.00764 4.98491 4.98913 5.00992 5.07244 5.10303 5.14935 7.11965 7.23894 22.19398 22.45853 41.33304 41.35725 52.85048 52.87134 52.98174 191.31853 191.46702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S F F F O O C C H H H 0.915390 0.101132 -0.120883 -0.169502 -0.134066 -0.455472 -0.471651 -0.737412 0.165044 0.293596 0.304617 0.309209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S F F F O O C C 0.915390 0.101132 -0.120883 -0.169502 -0.134066 -0.455472 -0.471651 0.170009 0.165044 0.00000 -6.59265012e-01 -3.37819763e-01 1.67216469e+00 1.11695283e+02 8.72622546e+00 7.50009658e+01 1.11157834e+00 3.16950865e+00 6.03470567e+01 -12.4449 -5.5777 -0.0019 -0.0017 0.0021 3.3489 35.0906 46.0237 81.7884 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 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 34.3295 45.9944 81.7791 145.2864 151.4166 177.7546 179.9445 244.8169 286.7579 294.1550 323.8502 373.1720 411.9497 461.4490 470.7449 553.7614 651.7683 816.1940 915.2888 933.3992 978.6748 994.7636 1010.1364 1038.0710 1318.7247 1407.2030 1416.2874 3033.7906 3185.5075 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