Gaussian 09 GINC-KIMIK2069 CBGUSER 000262696 EM64L-G09RevD.01 7-Mar-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 232.15069999999992 0 1 AuxInfo=1/0/N:18,17,16,15,7,8,9,10,6,12,11,14,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s1s7;s1s8;s5;s11;s2s5;s3s12s13;s11;s12;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22729.inp" -scrdir="/scratch/" chk=000262696.chk nprocshared=4 mem=3GB #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 000262696 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 9 10 13 14 6 7 8 6 11 13 19 20 9 21 22 10 23 24 25 26 27 28 12 15 14 16 14 17 29 18 30 18 31 32 1.4437 1.4403 1.1992 1.1947 1.4908 1.4977 1.4962 1.4874 1.4251 1.4384 1.1151 1.1203 1.5359 1.1116 1.1154 1.5397 1.1103 1.1116 1.1043 1.1042 1.104 1.1047 1.4315 1.3935 1.4709 1.3892 1.5859 1.4025 1.0849 1.4022 1.0918 1.3995 1.0925 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 6 6 7 6 6 11 4 4 4 5 5 19 4 4 4 9 9 21 4 4 4 10 10 23 1 1 1 7 7 25 1 1 1 8 8 27 5 5 12 11 11 14 2 2 5 3 3 12 11 11 17 12 12 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 7 8 8 11 13 13 5 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 12 15 15 14 16 16 5 14 14 12 13 13 17 29 29 18 30 30 18 31 31 17 32 32 112.3459 112.2071 113.0186 110.9019 123.8711 122.4698 110.127 108.2183 111.9392 113.5441 108.1824 106.6556 108.0486 108.4032 112.7431 108.5473 109.825 110.2226 107.0843 108.0844 108.8747 112.8029 109.658 109.6211 107.7716 110.3793 109.0515 102.4242 111.8925 112.241 110.4213 110.5425 102.532 109.124 112.1406 111.612 110.5015 109.7484 129.147 121.0519 109.7563 120.3431 129.8979 124.0306 130.255 105.6893 131.8265 124.1395 104.0334 117.5466 121.5873 120.8642 118.6642 120.2651 121.0706 121.809 118.8744 119.3165 120.5823 119.6389 119.7787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 10 10 10 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 11 11 11 13 13 13 6 6 13 13 6 6 11 11 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 15 15 5 5 12 12 11 11 16 16 11 11 14 14 2 2 5 5 11 11 29 29 12 12 30 30 15 15 31 31 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 7 25 26 8 27 28 5 19 20 5 19 20 9 21 22 9 21 22 10 23 24 10 23 24 4 19 20 4 19 20 12 15 12 15 2 14 2 14 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 14 16 14 16 17 29 17 29 3 13 3 13 18 30 18 30 3 12 3 12 18 31 18 31 17 32 17 32 16 32 16 32 59.036 -64.2693 178.7255 -59.2269 -178.9357 63.8827 98.1512 -142.7228 -20.0493 -135.5402 -16.4142 106.2593 -173.9088 64.2858 -54.1805 58.6448 -63.1606 178.3731 174.4498 55.3955 -64.1854 -58.5487 -177.603 62.8161 76.6098 -44.8645 -160.8821 -80.077 158.4487 42.4311 -166.7614 15.9023 -7.592 175.0717 -13.9091 167.7498 -173.4238 8.235 -57.3901 64.2483 -170.9604 66.1868 -172.1748 -47.3835 -176.0637 -54.4253 70.366 57.6298 171.3729 -64.0231 176.1862 -70.0707 54.5333 -65.6858 48.0574 172.6613 3.4602 -177.0795 -178.951 0.5094 176.4889 -4.0151 -0.5844 178.9115 -178.1657 1.5543 2.4414 -177.8386 -0.0378 -179.9929 179.3002 -0.655 -4.3379 175.9142 173.8608 -5.8871 0.2135 -179.8435 -179.2862 0.6567 -0.3313 179.8229 179.6234 -0.2223 0.2481 -179.9063 -179.6945 0.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8458 LenP2D= 28041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.14D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00516 0.00574 0.00709 0.00750 0.00932 0.00989 0.01483 0.01601 0.01643 0.01788 0.02069 0.02076 0.02083 0.02115 0.02132 0.02156 0.02920 0.03165 0.04255 0.04341 0.04938 0.05050 0.05467 0.05692 0.06202 0.06233 0.06309 0.06483 0.08497 0.08756 0.08855 0.09106 0.09668 0.10841 0.11617 0.11765 0.13234 0.13359 0.15100 0.15356 0.15974 0.16000 0.16021 0.16124 0.18327 0.21272 0.21568 0.22008 0.22625 0.24107 0.24529 0.24961 0.25034 0.25089 0.25180 0.25902 0.27493 0.28657 0.29717 0.31622 0.32021 0.32103 0.32195 0.32375 0.32434 0.32479 0.32574 0.33176 0.33221 0.33223 0.33304 0.34180 0.34534 0.34615 0.35012 0.35431 0.35681 0.36083 0.37721 0.38268 0.40202 0.41007 0.42072 0.43996 0.45519 0.46164 0.48410 0.82772 1.06523 RFO step: Lambda=-1.89853993D-07. 1 2 3 0.00200735 0.00000240 0.00000000 0.00000137 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.78456 2.77877 2.36662 2.36885 2.78911 2.81224 2.80960 2.76806 2.69321 2.66694 2.09296 2.10714 2.90296 2.11089 2.08852 2.90722 2.09298 2.11217 2.10003 2.08232 2.08309 2.10111 2.69653 2.65446 2.78746 2.66177 2.97614 2.68196 2.06430 2.67242 2.06920 2.68153 2.07107 2.06808 1.91498 1.97424 1.96285 1.93769 2.18817 2.15959 1.93461 1.95217 1.88138 1.98023 1.91088 1.84316 1.89485 1.91181 1.93962 1.90441 1.91249 1.91096 1.88420 1.90868 1.90597 1.95003 1.91219 1.90080 1.88583 1.94060 1.91425 1.84141 1.91342 1.93805 1.91497 1.93912 1.84318 1.91621 1.93874 1.91073 1.91492 1.92446 2.24337 2.11536 1.88785 2.11038 2.28495 2.20506 2.23425 1.84384 2.27510 2.17415 1.83394 2.04852 2.11533 2.11884 2.06827 2.09266 2.12226 2.12867 2.07404 2.08045 2.09509 2.09843 2.08965 1.01879 -1.10037 3.12149 -1.02319 -3.12698 1.09295 1.19461 -2.98706 -0.88824 -2.87610 -0.77459 1.32423 -3.06013 1.10733 -0.96841 0.99734 -1.11839 3.08906 3.05068 0.95840 -1.12681 -1.00060 -3.09288 1.10510 1.12336 -0.96085 -2.99786 -2.06545 2.13352 0.09651 3.08797 -0.05197 -0.01161 3.13164 0.03850 -3.09502 3.13890 0.00537 -1.00450 1.11515 -3.04915 1.12753 -3.03601 -0.91711 -3.09220 -0.97255 1.14634 1.01422 3.06056 -1.10514 3.10267 -1.13417 0.98332 -1.12124 0.92511 3.04259 0.01286 -3.13122 -3.13024 0.00886 3.12611 -0.04876 -0.01367 3.09464 3.13353 -0.00909 -0.00523 3.13533 0.00138 3.14068 3.13984 -0.00405 0.00964 -3.13100 -3.14021 0.00234 0.00889 -3.14150 -3.09935 0.03345 -0.00613 3.13979 3.13780 0.00053 0.00097 3.13826 -3.13180 0.00550 0.00003 0.00002 0.00013 0.00006 0.00006 0.00003 0.00007 0.00002 0.00009 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00012 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00006 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00010 0.00012 0.00007 0.00004 0.00009 -0.00020 -0.00004 -0.00010 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00001 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-0.00019 -0.00025 -0.00022 -0.00023 -0.00029 -0.00016 -0.00017 -0.00023 0.00009 0.00017 0.00012 0.00010 0.00018 0.00013 0.00016 0.00024 0.00019 0.00007 0.00006 0.00016 0.00016 0.00000 -0.00002 -0.00011 -0.00013 0.00014 -0.00004 0.00015 -0.00003 -0.00009 -0.00002 -0.00010 -0.00003 0.00008 0.00025 -0.00017 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 -0.00008 -0.00004 0.00004 0.00001 0.00006 0.00003 0.00004 0.00005 0.00010 0.00003 0.00038 0.00021 0.00023 0.00012 0.00032 0.00010 -0.00001 -0.00010 -0.00007 -0.00006 -0.00001 0.00001 -0.00003 -0.00005 -0.00005 0.00006 0.00003 -0.00004 0.00015 -0.00005 0.00008 0.00003 -0.00049 0.00007 -0.00007 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00022 -0.00026 -0.00034 -0.00039 0.00009 -0.00002 -0.00006 -0.00025 0.00008 0.00028 0.00012 -0.00020 -0.00003 -0.00002 -0.00003 -0.00010 -0.00008 0.00024 -0.00001 -0.00002 -0.00017 0.00001 0.00007 0.00004 0.00007 -0.00006 0.00008 -0.00011 -0.00010 0.00023 -0.00005 -0.00003 -0.00013 -0.00005 0.00011 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-0.00033 -0.00048 -0.00087 -0.00072 -0.00086 -0.00080 -0.00052 -0.00046 -0.00017 0.00044 0.00068 0.00011 0.00035 -0.00039 -0.00041 -0.00044 -0.00054 -0.00055 -0.00059 -0.00040 -0.00041 -0.00045 0.00017 0.00014 0.00023 0.00000 -0.00003 0.00006 0.00021 0.00017 0.00027 0.00036 0.00000 0.00010 -0.00026 -0.00011 -0.00005 0.00021 0.00026 0.00013 -0.00015 0.00055 0.00027 0.00011 0.00008 -0.00035 -0.00038 -0.00014 0.00012 -0.00038 -0.00012 -0.00001 -0.00007 -0.00007 -0.00013 0.00008 -0.00010 0.00011 -0.00006 -0.00013 0.00004 -0.00008 0.00010 2.78462 2.77886 2.36682 2.36900 2.78956 2.81248 2.80992 2.76798 2.69349 2.66693 2.09295 2.10707 2.90286 2.11084 2.08852 2.90718 2.09294 2.11213 2.09998 2.08238 2.08312 2.10108 2.69664 2.65440 2.78751 2.66182 2.97553 2.68201 2.06424 2.67236 2.06922 2.68156 2.07107 2.06809 1.91508 1.97378 1.96225 1.93719 2.18825 2.15957 1.93453 1.95182 1.88132 1.98047 1.91109 1.84305 1.89493 1.91178 1.93954 1.90432 1.91245 1.91118 1.88423 1.90867 1.90582 1.94998 1.91223 1.90085 1.88596 1.94056 1.91430 1.84137 1.91334 1.93824 1.91489 1.93912 1.84309 1.91615 1.93885 1.91078 1.91492 1.92432 2.24342 2.11545 1.88778 2.11026 2.28514 2.20503 2.23414 1.84397 2.27492 2.17419 1.83407 2.04850 2.11542 2.11877 2.06833 2.09257 2.12229 2.12864 2.07414 2.08037 2.09512 2.09846 2.08960 1.01859 -1.10048 3.12146 -1.02288 -3.12675 1.09327 1.19310 -2.98855 -0.88952 -2.87918 -0.77765 1.32138 -3.06105 1.10653 -0.96915 0.99801 -1.11759 3.08992 3.05162 0.95940 -1.12583 -1.00117 -3.09339 1.10456 1.12288 -0.96119 -2.99834 -2.06632 2.13280 0.09564 3.08717 -0.05249 -0.01206 3.13147 0.03895 -3.09434 3.13901 0.00572 -1.00490 1.11474 -3.04959 1.12699 -3.03656 -0.91770 -3.09260 -0.97296 1.14590 1.01439 3.06070 -1.10491 3.10267 -1.13420 0.98338 -1.12103 0.92528 3.04286 0.01323 -3.13122 -3.13014 0.00860 3.12600 -0.04881 -0.01346 3.09491 3.13367 -0.00924 -0.00468 3.13560 0.00149 3.14076 3.13949 -0.00443 0.00950 -3.13088 -3.14058 0.00222 0.00888 -3.14157 -3.09942 0.03331 -0.00605 3.13969 3.13791 0.00046 0.00084 3.13831 -3.13187 0.00560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000022 0.008407 0.002007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.841264e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 9 10 13 14 6 7 8 6 11 13 19 20 9 21 22 10 23 24 25 26 27 28 12 15 14 16 14 17 29 18 30 18 31 32 1.4735 1.4705 1.2524 1.2535 1.4759 1.4882 1.4868 1.4648 1.4252 1.4113 1.1075 1.1151 1.5362 1.117 1.1052 1.5384 1.1076 1.1177 1.1113 1.1019 1.1023 1.1119 1.4269 1.4047 1.4751 1.4085 1.5749 1.4192 1.0924 1.4142 1.095 1.419 1.096 1.0944 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 6 6 7 6 6 11 4 4 4 5 5 19 4 4 4 9 9 21 4 4 4 10 10 23 1 1 1 7 7 25 1 1 1 8 8 27 5 5 12 11 11 14 2 2 5 3 3 12 11 11 17 12 12 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 7 8 8 11 13 13 5 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 12 15 15 14 16 16 5 14 14 12 13 13 17 29 29 18 30 30 18 31 31 17 32 32 109.7203 113.1155 112.4629 111.0213 125.3731 123.7354 110.8452 111.8513 107.7949 113.459 109.4851 105.6052 108.5669 109.5386 111.1322 109.1147 109.5777 109.4901 107.9565 109.3594 109.2043 111.7286 109.5604 108.9077 108.0503 111.1881 109.6785 105.5049 109.6308 111.0422 109.7199 111.1036 105.6062 109.791 111.0817 109.477 109.717 110.2631 128.5356 121.2012 108.1656 120.916 130.9183 126.3408 128.0132 105.6442 130.3536 124.5694 105.0769 117.3717 121.1996 121.4004 118.503 119.9006 121.5963 121.9636 118.8336 119.201 120.0401 120.2311 119.7284 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 10 10 10 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 11 11 11 13 13 13 6 6 13 13 6 6 11 11 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 15 15 5 5 12 12 11 11 16 16 11 11 14 14 2 2 5 5 11 11 29 29 12 12 30 30 15 15 31 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 7 25 26 8 27 28 5 19 20 5 19 20 9 21 22 9 21 22 10 23 24 10 23 24 4 19 20 4 19 20 12 15 12 15 2 14 2 14 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 14 16 14 16 17 29 17 29 3 13 3 13 18 30 18 30 3 12 3 12 18 31 18 31 17 32 17 32 16 32 16 58.3726 -63.0465 178.848 -58.6245 -179.163 62.6214 68.4464 -171.1458 -50.8922 -164.7885 -44.3807 75.8729 -175.3325 63.4454 -55.486 57.1434 -64.0788 176.9899 174.7908 54.9124 -64.5613 -57.3303 -177.2088 63.3176 64.3639 -55.0529 -171.7649 -118.3417 122.2415 5.5295 176.9276 -2.9777 -0.6649 179.4298 2.2061 -177.3317 179.8456 0.3079 -57.5537 63.8933 -174.7032 64.6027 -173.9503 -52.5468 -177.17 -55.7229 65.6806 58.1103 175.3574 -63.3196 177.7698 -64.9831 56.3399 -64.2423 53.0049 174.3278 0.737 -179.4057 -179.3496 0.5077 179.113 -2.7938 -0.7831 177.31 179.5383 -0.5209 -0.2997 179.6411 0.0788 179.9475 179.8994 -0.2319 0.5521 -179.3931 -179.9206 0.1343 0.5095 -179.9946 -177.5796 1.9163 -0.351 179.8966 179.7826 0.0302 0.0554 179.8091 -179.4387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,7,8,9,10,6,12,11,14,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s1s7;s1s8;s5;s11;s2s5;s3s12s13;s11;s12;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.658616 0.000000 7.629890 3.033068 0.000000 2.843526 3.471194 5.418062 0.000000 5.196583 2.331903 3.551906 2.412777 0.000000 4.268109 2.932248 4.933982 1.490791 1.487448 0.000000 2.446935 3.288579 5.675466 1.497750 3.291600 2.480632 0.000000 2.449785 4.942721 6.804638 1.496180 3.622968 2.491062 2.465924 0.000000 1.443705 4.493212 6.487997 2.460610 4.487605 3.809384 1.535871 2.879232 0.000000 1.440305 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85941 0.94582 0.88273 1.12708 1.09475 1.21180 0.36024 0.25480 0.36559 1.13244 0.85919 0.97635 0.83097 1.18472 1.08340 1.14269 0.35199 0.21979 0.36456 1.13247 0.85915 0.98181 0.82989 1.14425 1.24516 1.00840 0.29296 0.34492 0.25814 1.15948 0.83081 0.83662 0.75251 0.97831 1.00138 1.01101 0.16539 0.15400 0.20128 1.15925 0.83090 0.82334 0.73944 1.00574 0.98328 1.07770 0.17703 0.11083 0.30348 1.17438 0.81422 0.73770 0.69049 0.75295 0.97149 0.87146 0.04829 0.23546 0.11612 1.17432 0.81416 0.73307 0.63050 0.91716 0.84707 0.87381 0.13499 0.11745 0.11530 1.17434 0.81420 0.73493 0.61734 0.86555 0.87927 0.88744 0.10431 0.13002 0.14351 1.17438 0.81415 0.74717 0.60131 0.85084 0.86544 0.88380 0.12967 0.13731 0.12023 1.17438 0.81415 0.74739 0.59574 0.92230 0.81864 0.85886 0.17245 0.10315 0.10994 1.17439 0.81383 0.76939 0.33073 0.85725 0.86422 0.85375 -0.02743 -0.07579 0.07497 1.17422 0.81389 0.74762 0.43359 0.89225 0.90892 0.85784 -0.04574 -0.02784 0.07498 1.17455 0.81387 0.79351 0.29914 0.86416 0.84427 0.78465 0.13262 0.09465 0.15620 1.17450 0.81369 0.78618 0.37114 0.84041 0.90261 0.77612 0.14919 0.11174 0.13684 1.17428 0.81410 0.74927 0.50254 0.90557 0.89730 0.85386 0.16659 0.04257 0.21445 1.17438 0.81400 0.75749 0.54602 0.88813 0.90348 0.82564 0.17472 0.06634 0.19270 1.17442 0.81408 0.76029 0.53325 0.86682 0.91914 0.81819 0.03732 0.12883 0.15575 1.17435 0.81416 0.75194 0.52339 0.88447 0.91555 0.83273 0.11738 0.11369 0.12569 0.51063 0.27028 0.50540 0.24730 0.51202 0.28432 0.50683 0.23561 0.51379 0.28780 0.51246 0.27954 0.51502 0.28414 0.51494 0.26714 0.51543 0.27041 0.51462 0.28647 0.51882 0.23983 0.51378 0.21633 0.51667 0.24904 0.51757 0.24168 -0.8085 4.3796 3.7882 5.8468 -114.8990 -105.3456 -103.3204 10.9115 -1.6725 -1.5770 -7.0440 2.5094 4.5346 10.9115 -1.6725 -1.5770 104.1872 26.8319 26.0929 4.0204 22.5936 36.3750 -7.5468 -3.3680 30.3812 -20.2086 -4486.9348 -1525.9936 -684.3912 -97.0665 -183.8730 -114.5868 -188.4390 -51.5491 -199.7650 -845.9749 -838.5770 -365.9027 -86.3054 15.9444 -35.9753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,7,8,9,10,6,12,11,14,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s1s7;s1s8;s5;s11;s2s5;s3s12s13;s11;s12;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.315756 0.000000 8.229086 3.057785 0.000000 2.893743 3.999062 5.835382 0.000000 5.210941 2.377993 3.581820 2.435844 0.000000 4.297921 2.974584 4.956987 1.475932 1.464793 0.000000 2.483425 3.909877 5.797294 1.488172 3.023640 2.473381 0.000000 2.481546 5.168541 7.249141 1.486775 3.747694 2.462875 2.452044 0.000000 1.473525 5.402279 7.019774 2.470555 4.359701 3.810423 1.536181 2.875655 0.000000 1.470461 6.357422 8.237503 2.468546 4.879457 3.803578 2.874631 1.538432 2.407445 0.000000 5.774499 3.543640 3.578091 3.148085 1.425186 2.567838 3.826509 4.428584 4.858190 5.333942 0.000000 6.934912 3.642081 2.478246 4.417590 2.340075 3.750974 4.808028 5.780954 5.846534 6.652873 1.426940 0.000000 6.106653 1.252363 2.508397 3.550884 1.411282 2.536425 3.689181 4.874779 5.112692 6.008743 2.335448 2.421707 0.000000 7.179603 2.545203 1.253543 4.674203 2.381338 3.807129 4.799545 6.080382 6.037146 7.078808 2.350398 1.475059 1.574906 0.000000 5.681980 4.863088 4.869918 3.327866 2.549252 3.150282 4.255184 4.330749 4.952769 5.012289 1.404679 2.466983 3.701218 3.689334 0.000000 7.882330 5.013007 3.211165 5.522247 3.670258 5.003172 5.940104 6.830017 6.780231 7.554766 2.466876 1.408550 3.816194 2.623264 2.878339 0.000000 6.805670 5.942764 5.253120 4.686165 3.783451 4.555672 5.494244 5.651183 6.022321 6.158185 2.412568 2.796741 4.710538 4.249849 1.419234 2.454112 0.000000 7.819800 6.016781 4.594560 5.625498 4.226537 5.321773 6.227633 6.767551 6.852471 7.333294 2.816602 2.425917 4.769252 3.854482 2.481942 1.414186 1.419005 0.000000 4.814156 3.756148 5.545844 2.098614 2.110587 1.107548 3.404593 2.570018 4.568405 3.996289 2.849959 4.115312 3.260215 4.373372 3.106490 5.237386 4.473683 5.374748 0.000000 4.609861 2.483426 5.054633 2.175324 2.065844 1.115053 2.724653 2.904771 4.182216 4.301152 3.417772 4.378617 2.552766 4.062470 4.202803 5.728333 5.583653 6.227937 1.804568 0.000000 2.779119 3.762887 6.105120 2.158944 3.507213 2.786777 1.117036 2.761208 2.181194 3.321723 4.576778 5.485984 3.905227 5.213492 5.165792 6.725845 6.461517 7.144680 3.729234 2.576597 0.000000 3.431315 3.401932 4.890703 2.124448 2.659889 2.688732 1.105197 3.404656 2.171226 3.858851 3.349817 4.072295 3.067729 3.972892 4.003097 5.189040 5.123059 5.634381 3.726634 2.969018 1.797342 0.000000 3.432136 5.593890 7.524634 2.126144 3.943031 2.673306 3.407913 1.107555 3.864920 2.175863 4.451884 5.863909 5.190399 6.312470 4.143896 6.824177 5.412988 6.625162 2.299480 3.250221 3.774034 4.232678 0.000000 2.764874 5.140664 7.587396 2.165689 4.197306 2.792048 2.763815 1.117715 3.314795 2.174963 5.132547 6.417415 5.115259 6.491288 5.241754 7.580561 6.612394 7.657748 2.951720 2.793874 2.603173 3.777090 1.800865 0.000000 2.123457 5.805519 6.977699 2.750517 4.421173 4.096818 2.177581 3.291046 1.111286 2.681770 4.583000 5.538492 5.287479 5.966725 4.456282 6.281326 5.345413 6.191213 4.763816 4.704584 3.100006 2.478551 4.084651 4.003957 0.000000 2.062425 5.753248 7.347855 3.435066 5.081887 4.646534 2.188527 3.856016 1.101917 3.333077 5.634530 6.461483 5.607164 6.495860 5.860521 7.392618 6.870444 7.572542 5.504447 4.852415 2.483377 2.559936 4.896272 4.099165 1.809850 0.000000 2.061434 7.233708 9.259831 3.434488 5.834610 4.639178 3.859068 2.191321 3.335111 1.102326 6.326761 7.678713 6.963292 8.096070 5.944910 8.578836 7.070868 8.304227 4.684719 5.030331 4.113427 4.894074 2.560406 2.478688 3.666851 4.112877 0.000000 2.122650 6.719485 8.225161 2.741464 4.939858 4.082761 3.282453 2.177999 2.679338 1.111860 5.089458 6.397552 6.172789 7.037777 4.516104 7.124120 5.494796 6.726066 4.194725 4.806855 4.003323 4.068607 2.484657 3.095461 2.471420 3.665688 1.810621 0.000000 5.004896 5.239433 5.757707 2.823301 2.864569 2.924691 3.969740 3.529120 4.523932 4.145121 2.180865 3.461801 4.210336 4.529146 1.092382 3.970192 2.196140 3.473741 2.708172 4.036649 4.881530 4.005633 3.220113 4.516514 4.059138 5.535623 5.001778 3.611693 0.000000 8.814440 5.462186 3.070361 6.489640 4.512288 5.916050 6.783229 7.841643 7.638012 8.571954 3.456381 2.172711 4.369112 2.925210 3.973150 1.094975 3.456969 2.195792 6.200096 6.538360 7.512602 5.938818 7.874987 8.547451 7.153079 8.158110 9.612180 8.160731 5.064933 0.000000 7.070261 6.948950 6.344785 5.222381 4.701248 5.266221 6.107120 5.978645 6.435753 6.310434 3.405852 3.892640 5.735723 5.344101 2.171548 3.441018 1.095962 2.175355 5.059148 6.344817 7.118841 5.860492 5.630918 7.009398 5.662259 7.325558 7.133821 5.508815 2.517280 4.358430 0.000000 8.722196 7.055348 5.366620 6.654821 5.320327 6.403163 7.238616 7.752727 7.760093 8.228228 3.910764 3.423854 5.816040 4.783512 3.464370 2.180837 2.179773 1.094381 6.415479 7.320115 8.184919 6.633384 7.572807 8.679329 7.017084 8.455932 9.178298 7.538202 4.367346 2.538918 2.496402 0.000000 0.6805457 0.2743345 0.2222082 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= 201 201 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8431 LenP2D= 27929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.552439871333 -837.627847977366 -0.075408106034 -837.738101872694 -0.110253895328 -837.179190980828 0.558910891867 -837.802292439704 -0.623101458876 -837.843788253180 -0.041495813476 -837.850848208361 -0.007059955181 -837.851185616884 -0.000337408524 -837.851204850518 -0.000019233634 -837.851212677761 -0.000007827243 -837.851099401912 0.000113275848 -837.851099487729 -0.000000085816 -837.851099684269 -0.000000196540 -837.851099971503 -0.000000287235 -837.851100013152 -0.000000041648 -837.851100014099 -0.000000000947 -837.851100014226 -0.000000000127 -837.851100014266 -0.000000000040 -837.851100014292 -0.000000000026 -837.851100014 19 8.345443761239e+02 -4.577819761297e+03 1.594112728721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18104487e-01 1.72306310e+00 1.49039200e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019467396 -0.001843411 -0.002207086 -0.027385126 -0.073305512 -0.021798168 0.058242108 -0.039097108 -0.057773869 -0.007412491 -0.006729047 0.017912029 0.002326982 -0.000050834 -0.004187722 0.008703425 0.000939470 -0.008205702 0.011040173 -0.000725658 -0.011791793 0.005487904 0.006456558 -0.003824098 -0.003283807 -0.010102495 -0.002221907 -0.006109275 0.004421976 0.008150117 0.003480349 -0.017895119 -0.005505820 -0.006752447 -0.001620306 0.004106076 0.021915693 0.071607393 0.034175519 -0.060442488 0.034106613 0.055917943 -0.006942648 -0.004016418 0.001885492 0.009361117 0.001956705 -0.005862456 -0.002308888 0.010420467 0.006054733 0.010125113 0.008291823 -0.003433977 -0.001453753 -0.001957110 -0.007170003 -0.000087775 0.006714816 -0.003090858 -0.002340015 0.000889941 0.003170176 -0.005814255 0.004149202 0.002711438 -0.000708690 -0.001213851 -0.001389669 -0.002286646 -0.002270703 0.000243143 0.005840729 -0.000964554 -0.002184540 0.006713346 -0.003101993 -0.002056588 0.004784612 0.004730848 0.003487544 0.005137156 0.003810009 0.001492963 -0.004340580 0.001199996 0.004089425 0.001793417 -0.000573856 -0.001604218 -0.000221119 0.002143262 0.001038876 0.002405272 0.003628896 -0.000127000 0.073305512 0.018417631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.870632212683 -837.870793053068 -0.000160840385 -837.870786674809 0.000006378260 -837.870794381353 -0.000007706544 -837.870743420688 0.000050960665 -837.870743429716 -0.000000009027 -837.870743716969 -0.000000287253 -837.870743829599 -0.000000112630 -837.870743895701 -0.000000066102 -837.870743897259 -0.000000001558 -837.870743897360 -0.000000000101 -837.870743897409 -0.000000000049 -837.870743897437 -0.000000000028 -837.870743897 13 8.339312330586e+02 -4.552781038489e+03 1.581815557046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782739 -18.774308 -18.768426 -14.067925 -14.017196 -10.024316 -10.009320 -9.983584 -9.979920 -9.951952 -9.948593 -9.941482 -9.940016 -9.938875 -9.935354 -9.933895 -9.933872 -9.929172 -0.989967 -0.967165 -0.942959 -0.915608 -0.859142 -0.799163 -0.737514 -0.712525 -0.707398 -0.677738 -0.643076 -0.604360 -0.601783 -0.575285 -0.546292 -0.531217 -0.517489 -0.484875 -0.471979 -0.471168 -0.439765 -0.432911 -0.430708 -0.428971 -0.420894 -0.416940 -0.408385 -0.394328 -0.383910 -0.381269 -0.378317 -0.368509 -0.359593 -0.353017 -0.350934 -0.343403 -0.333790 -0.329003 -0.322031 -0.292051 -0.267450 -0.260665 -0.256822 -0.218779 -0.216318 -0.210825 -0.191986 -0.139821 -0.063766 -0.041076 0.015827 0.042667 0.061920 0.070109 0.079391 0.085234 0.091760 0.096474 0.099635 0.109089 0.111368 0.113821 0.123383 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22.465181 22.500279 22.534331 22.546851 22.559416 22.575452 22.596904 22.639753 22.653630 22.676976 22.759259 31.508877 31.523326 41.513744 41.520440 41.540927 29.116746 29.116840 29.118284 22.044132 22.048913 15.955569 15.954128 15.958516 15.953861 15.958462 15.958408 15.957633 15.956244 15.954922 15.951374 15.957186 15.954628 15.955992 2.435997 2.719778 2.371490 2.061499 1.854928 1.605542 1.612243 1.504965 1.666187 1.722459 1.739836 1.709703 1.536310 1.691503 1.590421 1.399967 1.403533 1.477039 1.397256 1.230440 1.295848 1.313443 1.493422 1.263830 1.353386 1.312593 1.364323 1.606056 1.856436 2.176650 1.716659 1.427736 1.282848 1.287866 1.460598 1.718143 1.474858 1.185593 1.485974 1.513259 2.047948 2.395194 1.300772 1.694417 2.194780 2.350926 1.789126 1.977727 1.578304 1.667735 2.159885 2.000610 1.387233 1.398138 1.436896 1.286232 1.822916 1.548120 1.601576 1.241413 1.420769 1.351507 1.270829 1.702742 1.455676 1.337402 1.550490 1.404163 1.494497 1.636026 1.709023 1.757180 1.724334 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57.392977 57.384114 80.073005 80.073580 105.847413 105.844253 105.841030 8.339312330586D+02 PT3188.900S Wed Mar 7 08:09:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.234559 -0.146105 -0.097169 -0.090775 -0.210988 -0.412560 -0.357824 -0.350894 -0.324307 -0.317020 0.364697 0.170281 0.042385 -0.062417 -0.320532 -0.342908 -0.208099 -0.253346 0.219087 0.247304 0.203657 0.257563 0.198410 0.208008 0.200844 0.217919 0.214156 0.198903 0.241356 0.269886 0.234294 0.240754 0.00000 -10.02432 -10.00932 -9.98358 -9.97992 -9.95195 -9.94859 -9.94148 -9.94002 -9.93888 -9.93535 -9.93390 -9.93387 -9.92917 -0.98997 -0.96717 -0.94296 -0.91561 -0.85914 -0.79916 -0.73751 -0.71252 -0.70740 -0.67774 -0.64308 -0.60436 -0.60178 -0.57528 -0.54629 -0.53122 -0.51749 -0.48487 -0.47198 -0.47117 -0.43976 -0.43291 -0.43071 -0.42897 -0.42089 -0.41694 -0.40839 -0.39433 -0.38391 -0.38127 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197 198 199 200 201 202 203 204 205 206 207 208 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|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78274 -18.77431 -18.76843 -14.06793 -14.01720 -10.02432 -10.00932 -9.98358 -9.97992 -9.95195 -9.94859 -9.94148 -9.94002 -9.93888 -9.93535 -9.93390 -9.93387 -9.92917 -0.98997 -0.96717 -0.94296 -0.91561 -0.85914 -0.79916 -0.73751 -0.71252 -0.70740 -0.67774 -0.64308 -0.60436 -0.60178 -0.57528 -0.54629 -0.53122 -0.51749 -0.48487 -0.47198 -0.47117 -0.43976 -0.43291 -0.43071 -0.42897 -0.42089 -0.41694 -0.40839 -0.39433 -0.38391 -0.38127 -0.37832 -0.36851 -0.35959 -0.35302 -0.35093 -0.34340 -0.33379 -0.32900 -0.32203 -0.29205 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85934 0.95059 0.90188 1.08594 1.27392 1.04010 0.33167 0.42587 0.24160 1.13256 0.85910 0.98179 0.85257 1.24720 1.07050 1.04624 0.39412 0.22359 0.36567 1.13258 0.85906 0.98593 0.85630 1.12994 1.25915 0.96083 0.28864 0.35146 0.31427 1.15940 0.83088 0.83146 0.74331 0.93659 1.15784 0.91775 0.11035 0.33747 0.07340 1.15917 0.83098 0.81879 0.72834 1.00020 0.96805 1.12364 0.16292 0.06167 0.38359 1.17433 0.81422 0.73794 0.65682 0.75964 0.97270 0.88585 0.03260 0.23202 0.12177 1.17431 0.81419 0.73369 0.61331 0.93151 0.88994 0.81979 0.14507 0.13869 0.06599 1.17432 0.81422 0.73346 0.61192 0.82430 0.92802 0.88480 0.06798 0.17513 0.13020 1.17440 0.81414 0.74404 0.61974 0.77003 0.93992 0.87811 0.07974 0.17000 0.13414 1.17441 0.81415 0.74413 0.61418 0.94161 0.87985 0.76573 0.17233 0.13365 0.07256 1.17439 0.81384 0.76711 0.34402 0.88192 0.88475 0.80699 -0.05815 -0.09493 0.16081 1.17424 0.81390 0.74661 0.44914 0.89947 0.90934 0.83892 -0.10546 -0.07865 0.18221 1.17456 0.81395 0.79052 0.28634 0.87307 0.85047 0.75495 0.16088 0.07404 0.16747 1.17458 0.81372 0.78436 0.40545 0.84835 0.91408 0.71883 0.14282 0.08355 0.16584 1.17433 0.81409 0.75090 0.52527 0.93163 0.89654 0.80451 0.15228 0.01340 0.24034 1.17441 0.81402 0.75743 0.55698 0.92212 0.91745 0.76019 0.17443 0.05163 0.20446 1.17446 0.81410 0.76030 0.54495 0.88874 0.94169 0.75456 -0.00209 0.12016 0.19923 1.17439 0.81418 0.75272 0.53554 0.89766 0.92376 0.79041 0.07383 0.07395 0.21260 0.51387 0.25318 0.50675 0.24368 0.50902 0.28092 0.51297 0.26114 0.51344 0.27847 0.50962 0.28343 0.51187 0.29302 0.51506 0.26205 0.51529 0.26549 0.51186 0.29810 0.51190 0.21574 0.51148 0.21763 0.51462 0.25253 0.51433 0.24643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.243330 -0.173342 -0.138170 -0.098454 -0.237357 -0.387877 -0.326495 -0.344355 -0.324275 -0.312590 0.319266 0.170270 0.053739 -0.051600 -0.303296 -0.333123 -0.196097 -0.249043 0.232953 0.249575 0.210057 0.225885 0.208086 0.206951 0.195110 0.222892 0.219220 0.190044 0.272366 0.270892 0.232850 0.239247 0.00000 -6.32587990e-01 2.24945420e+00 8.70263245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6079 5.7175 2.2120 6.3379 -116.6009 -112.7241 -100.8433 13.5058 -6.0602 -0.0649 -6.5448 -2.6680 9.2128 13.5058 -6.0602 -0.0649 79.6538 73.4931 -1.3366 -10.4953 45.8078 38.0820 -6.8057 -10.3664 6.2492 -18.5306 -4753.3949 -1635.5728 -511.5640 118.0882 -209.0783 105.9080 -19.7049 9.2732 -21.9879 -994.3669 -820.9177 -362.1853 -35.5274 5.0269 -9.8995 0 -837.8707439 4.503E-9 5.085E-5 -4.8658713,-1.983599,6.8494704,10.041262,-4.5056419,-0.0482477 C01 [X(C13H14N2O3)] -0.632588 2.2494542 0.8702632 @ 0.000000044 -0.000005672 -0.000000430 -0.000032041 -0.000125362 0.000017564 0.000061577 -0.000016983 -0.000000420 0.000084754 0.000133026 -0.000056077 -0.000051671 -0.000094552 0.000004296 -0.000031034 -0.000084675 0.000092518 -0.000029717 -0.000018780 -0.000039151 -0.000082876 -0.000038498 0.000029851 0.000028294 -0.000018689 -0.000007333 0.000006314 0.000018407 0.000036537 -0.000023689 0.000153300 -0.000024642 0.000099619 -0.000038745 0.000011556 0.000154635 0.000167828 -0.000070912 -0.000200399 -0.000060209 0.000041303 -0.000025472 -0.000058995 -0.000001169 -0.000027160 0.000053806 0.000012479 -0.000007458 0.000028785 0.000010262 0.000010393 -0.000020112 -0.000017791 -0.000011644 -0.000001563 -0.000002307 0.000045345 0.000026214 0.000001993 0.000002384 0.000015693 0.000003241 0.000016832 -0.000009340 0.000018559 0.000008170 -0.000002041 -0.000010384 -0.000001445 0.000018013 -0.000004862 0.000005831 -0.000024597 -0.000001593 -0.000011955 0.000000888 -0.000021891 -0.000016031 -0.000001417 -0.000010638 -0.000007273 -0.000012039 -0.000009239 0.000022049 0.000010684 -0.000002077 0.000006712 -0.000007133 0.000005676 0.000007840 0.000005849 -0.000007211 -0.000000928 0.000006910 0.000002292 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,7,8,9,10,6,12,11,14,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s1s7;s1s8;s5;s11;s2s5;s3s12s13;s11;s12;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000262696 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,17,16,15,7,8,9,10,6,12,11,14,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s1s7;s1s8;s5;s11;s2s5;s3s12s13;s11;s12;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23416.inp" -scrdir="/scratch/" chk=000262696-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 000262696 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000060 0.013446 0.003548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.329383e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.1635284964 208 488 208 65 65 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,7,8,9,10,6,12,11,14,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s1s7;s1s8;s5;s11;s2s5;s3s12s13;s11;s12;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.315756 0.000000 8.229086 3.057784 0.000000 2.893743 3.999062 5.835382 0.000000 5.210940 2.377993 3.581820 2.435844 0.000000 4.297920 2.974584 4.956986 1.475932 1.464793 0.000000 2.483425 3.909877 5.797294 1.488172 3.023639 2.473380 0.000000 2.481545 5.168541 7.249141 1.486774 3.747693 2.462875 2.452044 0.000000 1.473525 5.402279 7.019773 2.470555 4.359701 3.810423 1.536181 2.875655 0.000000 1.470461 6.357422 8.237503 2.468546 4.879457 3.803578 2.874632 1.538433 2.407445 0.000000 5.774498 3.543640 3.578091 3.148085 1.425186 2.567838 3.826509 4.428583 4.858190 5.333942 0.000000 6.934911 3.642081 2.478246 4.417590 2.340076 3.750975 4.808028 5.780954 5.846533 6.652873 1.426940 0.000000 6.106653 1.252362 2.508397 3.550884 1.411283 2.536424 3.689181 4.874779 5.112692 6.008744 2.335449 2.421708 0.000000 7.179602 2.545203 1.253543 4.674204 2.381339 3.807129 4.799545 6.080382 6.037145 7.078809 2.350398 1.475060 1.574906 0.000000 5.681980 4.863088 4.869917 3.327866 2.549252 3.150283 4.255184 4.330749 4.952768 5.012289 1.404679 2.466983 3.701219 3.689334 0.000000 7.882330 5.013007 3.211165 5.522247 3.670259 5.003173 5.940104 6.830017 6.780231 7.554767 2.466877 1.408550 3.816195 2.623265 2.878339 0.000000 6.805670 5.942764 5.253120 4.686165 3.783452 4.555673 5.494244 5.651183 6.022321 6.158186 2.412568 2.796741 4.710539 4.249850 1.419234 2.454112 0.000000 7.819799 6.016781 4.594560 5.625497 4.226537 5.321773 6.227633 6.767550 6.852471 7.333294 2.816602 2.425917 4.769252 3.854482 2.481941 1.414186 1.419004 0.000000 4.814155 3.756148 5.545843 2.098613 2.110586 1.107549 3.404593 2.570018 4.568405 3.996289 2.849959 4.115312 3.260215 4.373372 3.106490 5.237386 4.473684 5.374747 0.000000 4.609860 2.483426 5.054633 2.175324 2.065844 1.115052 2.724652 2.904771 4.182215 4.301152 3.417772 4.378617 2.552765 4.062470 4.202804 5.728334 5.583653 6.227937 1.804568 0.000000 2.779118 3.762888 6.105120 2.158945 3.507213 2.786777 1.117036 2.761208 2.181194 3.321723 4.576778 5.485984 3.905227 5.213492 5.165793 6.725845 6.461517 7.144680 3.729234 2.576597 0.000000 3.431315 3.401932 4.890702 2.124448 2.659889 2.688731 1.105197 3.404656 2.171226 3.858852 3.349817 4.072295 3.067730 3.972891 4.003097 5.189040 5.123060 5.634380 3.726633 2.969018 1.797341 0.000000 3.432135 5.593890 7.524633 2.126144 3.943031 2.673306 3.407913 1.107555 3.864920 2.175863 4.451884 5.863909 5.190399 6.312470 4.143896 6.824177 5.412988 6.625161 2.299480 3.250221 3.774035 4.232677 0.000000 2.764873 5.140664 7.587396 2.165689 4.197306 2.792048 2.763815 1.117715 3.314795 2.174964 5.132547 6.417415 5.115259 6.491288 5.241754 7.580562 6.612394 7.657748 2.951720 2.793873 2.603173 3.777090 1.800865 0.000000 2.123457 5.805520 6.977699 2.750517 4.421173 4.096819 2.177582 3.291045 1.111286 2.681771 4.583000 5.538493 5.287480 5.966726 4.456282 6.281326 5.345413 6.191213 4.763816 4.704585 3.100006 2.478552 4.084651 4.003957 0.000000 2.062424 5.753248 7.347855 3.435066 5.081887 4.646533 2.188527 3.856015 1.101917 3.333077 5.634530 6.461483 5.607164 6.495860 5.860521 7.392618 6.870444 7.572542 5.504447 4.852414 2.483377 2.559936 4.896272 4.099165 1.809850 0.000000 2.061434 7.233708 9.259831 3.434487 5.834610 4.639178 3.859068 2.191321 3.335111 1.102325 6.326761 7.678713 6.963292 8.096070 5.944910 8.578836 7.070868 8.304226 4.684719 5.030330 4.113426 4.894074 2.560405 2.478688 3.666851 4.112877 0.000000 2.122650 6.719485 8.225160 2.741463 4.939857 4.082761 3.282453 2.177999 2.679337 1.111860 5.089458 6.397552 6.172789 7.037777 4.516104 7.124121 5.494797 6.726065 4.194725 4.806855 4.003323 4.068607 2.484656 3.095461 2.471419 3.665687 1.810621 0.000000 5.004896 5.239433 5.757707 2.823300 2.864569 2.924692 3.969740 3.529120 4.523932 4.145122 2.180865 3.461801 4.210336 4.529146 1.092382 3.970192 2.196140 3.473741 2.708172 4.036650 4.881531 4.005632 3.220113 4.516515 4.059138 5.535623 5.001778 3.611693 0.000000 8.814439 5.462185 3.070360 6.489640 4.512288 5.916050 6.783228 7.841642 7.638011 8.571955 3.456381 2.172710 4.369111 2.925210 3.973149 1.094974 3.456968 2.195793 6.200095 6.538360 7.512601 5.938817 7.874986 8.547450 7.153080 8.158110 9.612180 8.160730 5.064932 0.000000 7.070261 6.948950 6.344785 5.222381 4.701249 5.266222 6.107120 5.978645 6.435753 6.310434 3.405852 3.892640 5.735724 5.344102 2.171548 3.441018 1.095962 2.175355 5.059148 6.344818 7.118841 5.860492 5.630918 7.009399 5.662260 7.325558 7.133821 5.508816 2.517280 4.358431 0.000000 8.722196 7.055348 5.366620 6.654820 5.320327 6.403163 7.238616 7.752726 7.760092 8.228228 3.910764 3.423854 5.816040 4.783512 3.464370 2.180836 2.179772 1.094381 6.415478 7.320115 8.184919 6.633384 7.572806 8.679329 7.017084 8.455932 9.178298 7.538202 4.367346 2.538918 2.496402 0.000000 C13H14N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,7,8,9,10,6,12,11,14,13,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s1s7;s1s8;s5;s11;s2s5;s3s12s13;s11;s12;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6805457 0.2743345 0.2222082 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= 9316 NPrTT= 48006 LenC2= 8431 LenP2D= 27929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.567057343228 -837.627834710858 -0.060777367630 -837.753769902605 -0.125935191747 -837.084332817574 0.669437085031 -837.814267301351 -0.729934483777 -837.864304216974 -0.050036915623 -837.870220321461 -0.005916104487 -837.870678290814 -0.000457969353 -837.870715582543 -0.000037291728 -837.870725100863 -0.000009518320 -837.870753566554 -0.000028465691 -837.870752636726 0.000000929828 -837.870754006352 -0.000001369626 -837.870754029568 -0.000000023217 -837.870754113964 -0.000000084395 -837.870754115549 -0.000000001585 -837.870754115670 -0.000000000121 -837.870754115686 -0.000000000016 -837.870754115684 0.000000000002 -837.870754116 19 8.339312206717e+02 -4.552781078593e+03 1.581815575309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 5.42D+02 1.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.35D+02 2.22D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 5.21D-01 9.22D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 4.36D-04 2.19D-03. 67 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 1.21D-07 3.20D-05. 11 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 1.17D-11 2.45D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.95D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.71D-15 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.655 -2.409 191.460 -23.544 -3.793 107.108 320.719 11.089 432.673 -67.435 -18.526 181.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2169.100S Wed Mar 7 08:19:17 2018 -18.78274 -18.77431 -18.76843 -14.06792 -14.01720 -10.02432 -10.00932 -9.98359 -9.97991 -9.95195 -9.94859 -9.94149 -9.94002 -9.93888 -9.93535 -9.93389 -9.93387 -9.92917 -0.98997 -0.96717 -0.94296 -0.91561 -0.85914 -0.79916 -0.73751 -0.71252 -0.70740 -0.67774 -0.64308 -0.60436 -0.60178 -0.57528 -0.54629 -0.53122 -0.51749 -0.48488 -0.47198 -0.47117 -0.43977 -0.43291 -0.43071 -0.42897 -0.42089 -0.41694 -0.40838 -0.39433 -0.38391 -0.38127 -0.37832 -0.36851 -0.35959 -0.35302 -0.35093 -0.34340 -0.33379 -0.32900 -0.32203 -0.29205 -0.26745 -0.26067 -0.25682 -0.21878 -0.21632 -0.21083 -0.19199 -0.13982 -0.06377 -0.04107 0.01583 0.04266 0.06192 0.07011 0.07938 0.08523 0.09176 0.09647 0.09964 0.10909 0.11136 0.11382 0.12338 0.13138 0.13742 0.14070 0.14401 0.15316 0.15897 0.16171 0.17015 0.17525 0.17913 0.18995 0.19128 0.19595 0.20275 0.20909 0.22102 0.22871 0.24503 0.24728 0.25272 0.25988 0.27496 0.27778 0.28825 0.29544 0.30106 0.30592 0.31073 0.31762 0.32573 0.33501 0.34471 0.34554 0.34989 0.35306 0.35809 0.36268 0.36904 0.37942 0.38702 0.39511 0.40099 0.40415 0.41795 0.42074 0.42622 0.43652 0.44889 0.45593 0.46929 0.48441 0.50346 0.51004 0.53179 0.53617 0.56589 0.58166 0.59323 0.60021 0.61445 0.63806 0.64573 0.66693 0.69027 0.71090 0.72073 0.75356 0.77503 0.78592 0.80754 0.81202 0.83017 0.85066 0.85942 0.88073 0.88947 0.89350 0.91225 0.91740 0.93151 0.94539 0.95468 0.97648 0.98595 1.00580 1.01217 1.03743 1.06172 1.07505 1.08139 1.09541 1.10715 1.12314 1.13523 1.15043 1.15464 1.17440 1.19318 1.20050 1.23200 1.27558 1.30538 1.43781 1.46981 1.48427 1.56471 1.66672 1.69738 1.71159 22.25218 22.44752 22.46518 22.50028 22.53433 22.54685 22.55942 22.57545 22.59690 22.63975 22.65363 22.67698 22.75926 31.50888 31.52333 41.51374 41.52044 41.54092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.243304 -0.173323 -0.138168 -0.098464 -0.237381 -0.388037 -0.326256 -0.344519 -0.324429 -0.312545 0.319570 0.170256 0.053659 -0.051614 -0.303464 -0.333115 -0.196111 -0.249035 0.232991 0.249607 0.210033 0.225839 0.208130 0.206976 0.195138 0.222919 0.219209 0.190041 0.272406 0.270893 0.232853 0.239246 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 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.243304 -0.173323 -0.138168 -0.098464 -0.237381 0.094561 0.109616 0.070586 0.093628 0.096705 0.319570 0.170256 0.053659 -0.051614 -0.031058 -0.062222 0.036743 -0.009788 0.00000 6.27803402e-01 2.29180761e+00 -7.55353701e-01 1.84655015e+02 -2.40877771e+00 1.91460235e+02 -2.35438262e+01 -3.79319600e+00 1.07108404e+02 -9.4583 -5.0852 0.0003 0.0004 0.0007 3.9913 29.6709 33.3016 40.5215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4222 33.1317 40.4590 100.5375 124.7576 135.9787 169.2286 222.5927 245.8111 254.5781 291.4258 306.3206 324.7672 339.1670 392.7325 395.0415 449.8419 467.1231 467.7907 473.3416 540.1689 546.4636 594.6126 615.5064 684.3802 699.5862 718.4858 760.1986 766.4356 804.6694 810.8263 839.3035 847.1387 878.6106 895.5171 927.5374 960.5595 990.8197 993.6278 1015.3526 1021.4005 1024.3048 1051.1042 1056.8082 1083.7992 1091.1402 1108.5041 1125.2394 1147.3944 1169.5214 1188.3033 1191.7280 1198.6015 1248.0277 1272.2055 1288.7980 1293.7779 1315.6800 1325.7629 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