Gaussian 09 GINC-KIMIK2022 CBGUSER 000231305 EM64L-G09RevD.01 3-Jan-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 264.2189999999998 0 1 AuxInfo=1/0/N:19,18,15,16,9,10,17,13,12,14,8,11,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s5;s12;s7;s9s14;s10s14;s6s13;s12;s13;s4;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15254.inp" -scrdir="/scratch/" chk=000231305.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 000231305 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 2 3 4 8 11 20 11 12 11 17 14 32 33 9 10 15 21 16 22 13 18 17 19 15 16 23 24 25 26 27 28 29 30 31 1.4527 1.439 1.7595 1.6961 1.3882 1.0354 1.3875 1.3573 1.3836 1.3581 1.3892 1.0048 1.0048 1.406 1.4057 1.3855 1.0979 1.3884 1.0995 1.4221 1.4914 1.4032 1.4888 1.421 1.4176 1.0854 1.0853 1.0975 1.1038 1.0994 1.1 1.0998 1.0981 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 11 11 11 14 14 32 1 1 9 8 8 15 8 8 16 4 4 5 5 5 13 12 12 17 7 7 15 9 9 14 10 10 14 6 6 13 12 12 12 26 26 27 13 13 13 29 29 30 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 20 20 12 17 32 33 33 9 10 10 15 21 21 16 22 22 5 6 6 13 18 18 17 19 19 15 16 16 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.4601 99.1346 110.0768 108.4843 111.958 106.18 124.7377 119.2215 115.5555 117.5765 116.4017 120.4649 120.422 115.9252 119.9899 120.494 119.5114 120.9778 119.5013 119.5175 120.7992 119.5406 119.6593 117.7923 117.8703 124.3287 121.4313 116.4308 122.1378 117.1133 121.7231 121.1634 119.8174 120.0098 120.1472 119.2158 120.3337 120.4493 119.3449 120.1065 120.5451 123.1422 115.492 121.3658 111.9318 111.3133 111.1433 107.3004 107.146 107.7798 111.3706 112.4657 111.2594 107.0532 107.474 106.9387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 12 12 11 11 17 17 11 11 32 32 33 33 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 5 5 18 18 5 5 5 13 13 13 12 12 19 19 12 12 12 17 17 17 7 7 16 16 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 12 12 11 11 17 17 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 15 15 15 15 16 16 16 16 11 20 11 20 11 20 9 10 9 10 9 10 5 6 5 6 4 6 13 18 4 5 13 25 15 16 15 16 15 21 15 21 16 22 16 22 14 23 14 23 14 24 14 24 17 19 17 19 26 27 28 26 27 28 6 25 6 25 29 30 31 29 30 31 9 23 9 23 10 24 10 24 176.5463 -11.8171 -58.0746 113.562 62.4242 -125.9392 -18.8072 160.3981 -154.2009 25.0043 87.575 -93.2197 172.6725 -8.3508 0.7612 179.7379 179.6506 0.746 -0.0565 179.8281 -179.8612 -0.9574 0.4973 -179.5263 11.4691 -170.3692 170.4756 -11.3628 179.1298 -0.2044 -0.0833 -179.4175 -178.9883 0.6604 0.2208 179.8694 0.2742 179.8812 179.6083 -0.7847 -0.5448 -179.8771 179.807 0.4747 -0.3486 179.5071 179.7734 -0.3708 0.6439 120.724 -119.1223 -179.4723 -59.3923 60.7615 0.1165 -179.8585 -179.74 0.2849 59.8127 179.9837 -60.0704 -120.3374 -0.1664 119.7795 177.5591 -2.0474 -0.5999 179.7936 -177.4209 1.9084 0.7346 -179.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9399 LenP2D= 29894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.56D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00855 0.00880 0.00909 0.01490 0.01530 0.01653 0.01790 0.01835 0.01849 0.01872 0.01916 0.01947 0.01977 0.02014 0.02037 0.02097 0.02120 0.02143 0.02166 0.02210 0.02375 0.02475 0.04805 0.07208 0.07261 0.07304 0.07419 0.09656 0.10581 0.12255 0.13537 0.14961 0.15761 0.15986 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16015 0.16034 0.16089 0.16139 0.16176 0.18575 0.21972 0.22096 0.22293 0.23317 0.23463 0.24846 0.24965 0.25002 0.25008 0.25019 0.25398 0.26085 0.29048 0.30175 0.33237 0.33318 0.33670 0.33681 0.33715 0.33739 0.33813 0.33883 0.33911 0.33949 0.34046 0.35343 0.35371 0.39975 0.40725 0.41072 0.41914 0.43003 0.43754 0.43937 0.45743 0.46058 0.46857 0.46912 0.47482 0.47566 0.48322 0.49739 0.51199 0.53368 0.56743 0.97471 RFO step: Lambda=-1.85808900D-07. 1 2 0.00128675 0.00000093 0.00000735 0.00000734 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 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 3.07802 3.06132 3.52964 3.51083 2.62950 1.94398 2.59261 2.58138 2.58647 2.57504 2.62575 1.91997 1.91994 2.65837 2.65756 2.65443 2.06856 2.65386 2.06604 2.70378 2.85410 2.67374 2.85781 2.70060 2.70143 2.07111 2.07114 2.07299 2.07900 2.09122 2.09120 2.09171 2.08626 2.09130 2.11597 1.74365 1.89580 1.92774 1.91949 1.83614 2.15671 1.92884 2.04521 2.04678 2.00851 2.11096 2.11078 2.06136 2.05190 2.08085 2.14962 2.06497 2.09703 2.12096 2.06250 2.09468 2.12592 2.01430 2.06455 2.20378 2.11677 2.03823 2.12810 2.02337 2.13690 2.12290 2.10122 2.10162 2.08033 2.10312 2.08902 2.09103 2.10582 2.08779 2.08957 2.16664 2.01942 2.09711 1.91295 1.94083 1.94065 1.90244 1.90097 1.86483 1.95046 1.93647 1.94851 1.88019 1.86541 1.87913 -2.88991 -0.33333 -0.64151 1.91508 1.42906 -2.29754 -0.22560 2.87407 -2.57847 0.52121 1.62862 -1.55489 2.67081 -0.50415 0.14967 -3.02529 3.08731 -0.01784 0.03197 -3.12361 -3.11371 -0.00949 0.02358 -3.12370 0.00430 -3.13241 3.13155 -0.00515 3.09748 -0.02147 -0.00041 -3.11936 -3.09488 0.06059 0.00232 -3.12539 0.00037 -3.13564 3.11899 -0.01701 -0.00418 3.14018 3.12327 -0.01556 -0.01917 3.11698 3.13714 -0.00989 0.01100 2.11568 -2.09172 3.13851 -1.04000 1.03578 -0.01016 3.13736 3.13683 0.00116 1.05553 -3.12885 -1.03271 -2.09182 0.00699 2.10313 -3.13899 -0.00299 -0.00222 3.13378 3.14095 -0.00341 0.00419 -3.14018 -0.00017 -0.00009 -0.00001 0.00012 -0.00006 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00006 -0.00001 0.00006 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00010 0.00042 -0.00036 -0.00006 0.00014 -0.00006 0.00005 -0.00003 0.00006 -0.00001 -0.00001 -0.00013 -0.00005 0.00008 0.00000 0.00006 -0.00002 -0.00003 -0.00004 -0.00006 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00019 0.00002 0.00010 0.00001 0.00002 0.00004 0.00036 0.00042 -0.00004 0.00004 0.00004 0.00002 -0.00007 -0.00006 -0.00015 0.00021 -0.00008 0.00016 -0.00008 -0.00011 0.00011 0.00000 0.00009 -0.00002 -0.00006 0.00007 0.00001 -0.00008 0.00000 -0.00004 0.00004 -0.00004 -0.00007 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-0.00021 -0.00053 0.00004 -0.00027 -0.00045 -0.00076 0.00175 0.00193 0.00132 0.00150 0.00030 0.00011 0.00003 -0.00037 -0.00013 0.00007 -0.00040 0.00052 0.00014 -0.00021 0.00003 -0.00032 -0.00004 -0.00025 0.00030 0.00008 0.00007 0.00035 -0.00028 0.00000 -0.00022 -0.00023 0.00001 -0.00001 0.00019 0.00021 -0.00010 -0.00008 -0.00032 -0.00051 0.00010 -0.00009 -0.00007 -0.00022 -0.00004 -0.00047 -0.00062 -0.00044 0.00052 -0.00044 0.00071 -0.00025 -0.00052 -0.00051 -0.00056 -0.00072 -0.00071 -0.00076 -0.00021 -0.00019 0.00014 0.00015 0.00022 0.00020 -0.00012 -0.00014 3.07776 3.06118 3.52980 3.51145 2.62916 1.94391 2.59268 2.58130 2.58650 2.57504 2.62583 1.91997 1.91994 2.65827 2.65749 2.65452 2.06855 2.65391 2.06603 2.70384 2.85403 2.67367 2.85778 2.70057 2.70145 2.07107 2.07111 2.07300 2.07901 2.09122 2.09120 2.09171 2.08627 2.09131 2.11570 1.74344 1.89574 1.92805 1.91967 1.83621 2.15639 1.92883 2.04576 2.04670 2.00859 2.11100 2.11081 2.06129 2.05159 2.08092 2.14985 2.06486 2.09719 2.12091 2.06238 2.09475 2.12596 2.01443 2.06448 2.20374 2.11689 2.03824 2.12796 2.02331 2.13687 2.12299 2.10119 2.10154 2.08045 2.10305 2.08906 2.09106 2.10577 2.08787 2.08955 2.16662 2.01941 2.09715 1.91300 1.94086 1.94078 1.90228 1.90085 1.86489 1.95053 1.93653 1.94856 1.88012 1.86538 1.87903 -2.89081 -0.33364 -0.64270 1.91447 1.42828 -2.29773 -0.22582 2.87354 -2.57842 0.52094 1.62818 -1.55565 2.67256 -0.50221 0.15099 -3.02379 3.08762 -0.01773 0.03200 -3.12398 -3.11384 -0.00942 0.02317 -3.12319 0.00444 -3.13261 3.13158 -0.00547 3.09744 -0.02173 -0.00012 -3.11928 -3.09482 0.06094 0.00203 -3.12539 0.00015 -3.13587 3.11900 -0.01703 -0.00399 3.14039 3.12317 -0.01563 -0.01948 3.11648 3.13725 -0.00998 0.01094 2.11546 -2.09176 3.13804 -1.04062 1.03534 -0.00964 3.13692 3.13754 0.00092 1.05501 -3.12937 -1.03327 -2.09254 0.00627 2.10237 -3.13919 -0.00318 -0.00209 3.13393 3.14117 -0.00322 0.00406 -3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000024 0.004747 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.814333e-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 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 2 3 4 8 11 20 11 12 11 17 14 32 33 9 10 15 21 16 22 13 18 17 19 15 16 23 24 25 26 27 28 29 30 31 1.6288 1.62 1.8678 1.8578 1.3915 1.0287 1.372 1.366 1.3687 1.3627 1.3895 1.016 1.016 1.4067 1.4063 1.4047 1.0946 1.4044 1.0933 1.4308 1.5103 1.4149 1.5123 1.4291 1.4295 1.096 1.096 1.097 1.1002 1.1066 1.1066 1.1069 1.104 1.1067 -DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 11 11 11 14 14 32 1 1 9 8 8 15 8 8 16 4 4 5 5 5 13 12 12 17 7 7 15 9 9 14 10 10 14 6 6 13 12 12 12 26 26 27 13 13 13 29 29 30 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 20 20 12 17 32 33 33 9 10 10 15 21 21 16 22 22 5 6 6 13 18 18 17 19 19 15 16 16 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.2359 99.904 108.6213 110.4516 109.9787 105.2032 123.5704 110.5141 117.1822 117.2718 115.079 120.9492 120.9389 118.107 117.5653 119.2242 123.164 118.3142 120.1509 121.5219 118.1727 120.0162 121.8061 115.411 118.2901 126.2675 121.2817 116.7822 121.9311 115.9304 122.4354 121.6334 120.3913 120.414 119.1941 120.4999 119.6919 119.8074 120.6547 119.6216 119.7235 124.1394 115.7041 120.1558 109.604 111.2014 111.1911 109.0017 108.9174 106.8471 111.7529 110.9514 111.6414 107.7269 106.8801 107.666 -DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 12 12 11 11 17 17 11 11 32 32 33 33 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 5 5 18 18 5 5 5 13 13 13 12 12 19 19 12 12 12 17 17 17 7 7 16 16 7 7 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 12 12 11 11 17 17 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 15 15 15 15 16 16 16 11 20 11 20 11 20 9 10 9 10 9 10 5 6 5 6 4 6 13 18 4 5 13 25 15 16 15 16 15 21 15 21 16 22 16 22 14 23 14 23 14 24 14 24 17 19 17 19 26 27 28 26 27 28 6 25 6 25 29 30 31 29 30 31 9 23 9 23 10 24 10 -165.5798 -19.0984 -36.7556 109.7258 81.8791 -131.6394 -12.926 164.6722 -147.7352 29.863 93.3132 -89.0886 153.0262 -28.8854 8.5753 -173.3364 176.8901 -1.0221 1.8317 -178.9698 -178.4023 -0.544 1.3508 -178.9749 0.2461 -179.4737 179.4247 -0.2951 177.4723 -1.2304 -0.0236 -178.7264 -177.3237 3.4717 0.1328 -179.0719 0.0209 -179.659 178.705 -0.9749 -0.2394 179.9191 178.9502 -0.8913 -1.0981 178.59 179.745 -0.5669 0.6305 121.2198 -119.8468 179.8233 -59.5873 59.3461 -0.5819 179.7575 179.7273 0.0667 60.4772 -179.2701 -59.17 -119.8523 0.4004 120.5005 -179.8506 -0.1711 -0.1274 179.5521 179.963 -0.1956 0.2399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2189999999998 AuxInfo=1/0/N:19,18,15,16,9,10,17,13,12,14,8,11,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s5;s12;s7;s9s14;s10s14;s6s13;s12;s13;s4;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452749 0.000000 1.438981 2.497482 0.000000 1.759543 2.453178 2.602334 0.000000 4.043038 4.805645 4.496435 2.376663 0.000000 3.051973 4.364095 3.184916 2.374343 2.450498 0.000000 5.887753 6.526317 6.567255 6.597272 7.767564 6.018687 0.000000 1.696145 2.584398 2.602475 2.763361 4.680196 3.152082 4.191626 0.000000 2.690291 2.931744 3.849195 3.537221 5.409833 4.246123 3.687898 1.405972 0.000000 2.696801 3.860097 3.001040 3.600197 5.067359 2.969295 3.690542 1.405711 2.428972 0.000000 2.794082 3.789522 3.249337 1.388225 1.387497 1.383648 6.700537 3.372581 4.267800 3.737381 0.000000 5.139126 6.059136 5.421255 3.605989 1.357350 2.796849 8.187378 5.566683 6.344627 5.664128 2.347605 0.000000 5.334143 6.493448 5.424550 4.129529 2.424474 2.428454 7.671185 5.483556 6.383346 5.223465 2.741322 1.422127 0.000000 4.499095 5.174675 5.210662 5.277477 6.630284 4.875010 1.389166 2.803026 2.420959 2.422044 5.483379 7.176819 6.760658 0.000000 3.982686 4.303847 4.996772 4.748886 6.344886 4.998548 2.431502 2.429365 1.385543 2.811791 5.247901 7.107990 6.974192 1.421018 0.000000 3.988482 4.992007 4.369611 4.799001 6.054842 3.959119 2.430918 2.429436 2.809346 1.388361 4.823592 6.502939 5.919374 1.417630 2.460162 0.000000 4.407144 5.715062 4.404253 3.594804 2.770983 1.358110 6.579310 4.376743 5.399431 3.928826 2.330261 2.410505 1.403245 5.621609 5.955124 4.646888 0.000000 6.449442 7.212650 6.767828 4.798404 2.422582 4.287423 9.477838 6.954800 7.626609 7.128165 3.698053 1.491421 2.550164 8.520319 8.382659 7.929256 3.802759 0.000000 6.775746 7.970820 6.772579 5.618225 3.789785 3.783832 8.524098 6.816523 7.698048 6.381528 4.230007 2.542720 1.488774 7.774177 8.146870 6.901928 2.519464 2.998332 0.000000 2.438599 2.562183 3.327167 1.035381 2.499135 3.288230 7.348221 3.562667 4.082555 4.556419 2.058950 3.850001 4.669352 6.045789 5.337033 5.714790 4.386947 4.790762 6.137493 0.000000 2.841246 2.536459 4.162770 3.557188 5.537342 4.818332 4.577857 2.168548 1.097947 3.422341 4.528546 6.615213 6.875922 3.418457 2.150402 3.907199 6.032487 7.787513 8.253471 3.830417 0.000000 2.853569 4.204933 2.644592 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177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 0.74090 1.22758 0.97490 1.00621 1.15735 0.36930 1.79829 1.80078 1.80013 0.20870 0.20796 0.20725 0.72803 0.75932 0.75603 0.41634 0.43207 0.24652 1.13251 0.85907 0.95463 1.02021 1.16675 1.17959 1.07125 0.41528 0.42192 0.35967 1.13253 0.85902 0.96031 1.01711 1.18482 1.14899 1.07956 0.41181 0.38419 0.32697 1.15922 0.83099 0.80974 0.83471 0.99887 1.10975 0.99169 0.25589 0.39997 0.29660 1.15973 0.83033 0.88501 0.73640 0.90201 0.92556 1.10544 -0.01175 0.23088 0.31952 1.15970 0.83037 0.88368 0.72950 1.06987 0.90202 0.97053 0.26081 0.19058 0.07395 1.15904 0.83135 0.81684 0.75485 1.07670 1.05898 1.02361 0.35466 0.33236 0.25955 1.17411 0.81397 0.74289 0.52256 0.90155 0.87767 0.93499 0.16706 0.00196 0.04128 1.17439 0.81401 0.75565 0.53432 0.82978 0.86470 0.92014 0.08319 0.04839 0.18902 1.17442 0.81396 0.76259 0.51028 0.85288 0.85884 0.89144 0.11074 0.04041 0.08527 1.17442 0.81435 0.78099 0.24058 0.84644 0.81482 0.86346 0.05740 0.11197 0.20116 1.17445 0.81396 0.77271 0.35658 0.86198 0.78388 0.90419 -0.01775 0.13918 0.07370 1.17429 0.81406 0.75383 0.34641 0.89178 0.83693 0.89417 -0.03428 0.10802 -0.10053 1.17447 0.81407 0.77535 0.31002 0.83376 0.80445 0.91421 0.01848 -0.00052 -0.14565 1.17427 0.81415 0.74518 0.52752 0.88303 0.88558 0.88673 0.21894 0.17536 0.08480 1.17427 0.81414 0.74425 0.53472 0.85995 0.88954 0.90934 0.14011 0.18996 0.17183 1.17442 0.81402 0.76911 0.49940 0.86328 0.79230 0.93099 0.15900 0.19133 0.19878 1.17416 0.81429 0.72608 0.71177 0.90129 0.93149 0.91960 0.17053 0.21173 0.21617 1.17415 0.81431 0.72301 0.72919 0.90967 0.91326 0.92839 0.19074 0.19903 0.21703 0.47047 0.15427 0.50855 0.21601 0.50517 0.21499 0.51777 0.24479 0.51833 0.24439 0.51688 0.24136 0.50556 0.23371 0.50899 0.26361 0.50846 0.26146 0.51049 0.26044 0.51230 0.25976 0.51005 0.25832 0.50135 0.19069 0.50136 0.19063 0.2840 -8.5486 1.9283 8.7680 -86.3720 -123.9637 -112.1108 -16.0155 5.9833 -7.0055 21.1102 -16.4815 -4.6286 -16.0155 5.9833 -7.0055 0.2055 -47.4874 59.8510 8.4550 -109.5269 26.5910 1.6223 -21.5332 34.9310 -14.6568 -4688.1971 -1827.3764 -998.5131 -447.6160 -283.2098 -297.9870 202.9523 -333.9959 190.0507 -966.3825 -1016.6957 -433.5779 29.2538 -6.6507 -106.7285 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 0 264.2189999999998 AuxInfo=1/0/N:19,18,15,16,9,10,17,13,12,14,8,11,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s5;s12;s7;s9s14;s10s14;s6s13;s12;s13;s4;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628821 0.000000 1.619979 2.830902 0.000000 1.867802 2.681097 2.868369 0.000000 4.058738 4.907413 4.465971 2.335978 0.000000 3.167504 4.629703 3.249242 2.369548 2.444838 0.000000 6.043387 6.719092 6.762846 6.821778 8.451427 6.617850 0.000000 1.857849 2.834994 2.851766 2.959782 5.017714 3.510556 4.186700 0.000000 2.801679 3.059396 4.057332 3.749087 5.890645 4.697579 3.727782 1.406747 0.000000 2.824987 4.115147 3.190715 3.727131 5.365222 3.314951 3.729266 1.406320 2.474089 0.000000 2.880825 4.004150 3.330046 1.391469 1.371952 1.368702 7.229799 3.705843 4.696449 4.009600 0.000000 5.185250 6.196196 5.355216 3.582630 1.366005 2.809789 9.086747 5.974193 6.932557 6.053947 2.337880 0.000000 5.424719 6.706444 5.360973 4.128327 2.437780 2.454128 8.669578 5.929341 7.018571 5.673146 2.737855 1.430777 0.000000 4.654090 5.379967 5.419870 5.486816 7.223343 5.427474 1.389485 2.797217 2.460293 2.462313 5.965252 7.944062 7.614748 0.000000 4.112400 4.448332 5.199815 4.969225 6.940402 5.529419 2.445839 2.413809 1.404663 2.842916 5.739363 7.856981 7.785821 1.429094 0.000000 4.126815 5.227034 4.556582 4.952346 6.502255 4.419620 2.446500 2.411402 2.839547 1.404361 5.194303 7.097111 6.603721 1.429535 2.465533 0.000000 4.508287 5.963196 4.372956 3.582978 2.760866 1.362655 7.441645 4.784231 5.960701 4.356423 2.304617 2.412356 1.414885 6.379640 6.661070 5.279943 0.000000 6.487243 7.308256 6.686824 4.784033 2.450783 4.318947 10.473660 7.378286 8.249729 7.538273 3.708040 1.510327 2.571779 9.351486 9.194549 8.564944 3.825808 0.000000 6.887345 8.206347 6.690625 5.640566 3.831538 3.830368 9.694711 7.299446 8.402361 6.878665 4.249950 2.579764 1.512288 8.750732 9.065531 7.680590 2.556051 3.040731 0.000000 2.427676 2.621736 3.468109 1.028710 2.476590 3.283500 7.584632 3.716443 4.274081 4.656338 2.074182 3.837959 4.674169 6.254811 5.558962 5.856661 4.376257 4.785993 6.165818 0.000000 2.902210 2.560319 4.336347 3.765122 5.992689 5.214074 4.627669 2.173490 1.094636 3.455467 4.929641 7.162173 7.454008 3.462173 2.186112 3.933637 6.527729 8.374599 8.898673 4.029337 0.000000 2.939749 4.456160 2.798785 3.707607 5.026589 2.754072 4.629950 2.170558 3.453370 1.093300 3.690143 5.563578 5.030102 3.464324 3.935684 2.187688 3.654069 7.072262 6.162489 4.697462 4.339624 0.000000 4.968964 5.022653 6.153242 5.763308 7.747351 6.517344 2.688263 3.411068 2.167806 3.938884 6.618478 8.705542 8.715167 2.191033 1.095982 3.459827 7.649504 9.981351 10.000225 6.230873 2.519967 5.031649 0.000000 4.991213 6.212049 5.173928 5.736761 7.040045 4.785657 2.687695 3.408706 3.935540 2.166791 5.764647 7.458104 6.766810 2.190534 3.459214 1.095999 5.410924 8.931711 7.673292 6.695864 5.029612 2.522453 4.367047 0.000000 5.075317 6.629772 4.762980 4.451666 3.857295 2.087310 7.268755 5.085885 6.300793 4.358668 3.288404 3.422389 2.182812 6.323831 6.832471 5.104284 1.096981 4.741849 2.779881 5.326469 7.006424 3.545645 7.855070 5.013871 0.000000 6.451175 7.037490 6.797107 4.684508 2.501710 4.771847 10.750009 7.480279 8.238363 7.838071 3.871623 2.146259 3.466259 9.584920 9.263799 8.911610 4.557409 1.100158 4.121888 4.452260 8.218413 7.472467 9.981371 9.393855 5.561648 0.000000 7.213057 8.065002 7.509990 5.466910 3.199496 4.840918 10.653330 7.898660 8.700593 7.984472 4.364847 2.171311 2.895663 9.623957 9.528151 8.882317 4.204561 1.106624 3.015218 5.519965 8.868768 7.563887 10.277076 9.192263 5.012588 1.796598 0.000000 7.061625 7.925936 7.030304 5.486072 3.191252 4.849059 11.247367 8.060544 9.032954 8.146245 4.367621 2.171175 2.893927 10.108201 10.008761 9.219883 4.205828 1.106615 3.004423 5.500828 9.182661 7.562594 10.845049 9.523855 5.011664 1.795647 1.777369 0.000000 7.535029 8.783610 7.523344 6.137407 4.213315 4.488623 10.014957 7.848039 8.836920 7.470113 4.781106 2.920138 2.180126 9.140312 9.434216 8.173668 3.292584 3.029808 1.106888 6.598305 9.307006 6.861415 10.305035 8.174382 3.549282 4.096047 2.601610 3.140154 0.000000 7.144293 8.581930 6.823452 6.117154 4.605452 4.017274 9.437724 7.367307 8.517391 6.743175 4.746557 3.487652 2.167910 8.580394 9.063235 7.427637 2.654832 4.128753 1.104002 6.772127 9.129873 5.960046 10.032320 7.268369 2.416572 5.197368 4.084282 4.070760 1.785547 0.000000 7.378573 8.641661 7.035263 6.141225 4.193522 4.491932 10.641569 8.002329 9.154460 7.638069 4.772518 2.909901 2.178569 9.644193 9.911475 8.536472 3.294871 3.018580 1.106667 6.566678 9.594504 6.857023 10.862838 8.545741 3.555077 4.081015 3.143731 2.579823 1.778003 1.784675 0.000000 6.620025 7.094138 7.473424 7.385854 9.085323 7.407521 1.016004 4.789462 4.056003 4.557869 7.901606 9.783063 9.457023 2.101183 2.659645 3.372577 8.277485 11.128039 10.514002 8.063752 4.789415 5.524906 2.468146 3.701176 8.169642 11.338079 11.286032 11.951104 10.782812 10.306340 11.472914 0.000000 6.626486 7.460138 7.170565 7.378153 8.853694 6.860878 1.015990 4.788657 4.555857 4.056535 7.630780 9.364059 8.798882 2.101067 3.371882 2.660190 7.540928 10.767606 9.703636 8.211678 5.522511 4.791587 3.701700 2.467460 7.222668 11.137296 10.907924 11.494291 10.029524 9.336169 10.663411 1.742736 0.000000 0.5666805 0.1857431 0.1569598 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= 217 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9194 LenP2D= 28943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.23D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1231.19392461799 -1231.10924394026 0.084680677729 -1231.58420989132 -0.474965951061 -1231.69079060137 -0.106580710052 -1231.81062976728 -0.119839165913 -1231.81979627308 -0.009166505793 -1231.82203021514 -0.002233942059 -1231.82250003021 -0.000469815077 -1231.82255243673 -0.000052406514 -1231.82255434518 -0.000001908454 -1231.82244417352 0.000110171663 -1231.82244455010 -0.000000376585 -1231.82244446615 0.000000083950 -1231.82244496715 -0.000000500996 -1231.82244498556 -0.000000018406 -1231.82244498677 -0.000000001216 -1231.82244498692 -0.000000000149 -1231.82244498693 -0.000000000012 -1231.82244498696 -0.000000000031 -1231.82244499 19 1.228516619535e+03 -6.040537690697e+03 2.005087295335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11746175e-01 -3.36327560e+00 7.58659920e-01 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 16 8 8 7 7 7 7 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 -0.031776436 -0.103110265 -0.033157865 0.093734214 0.082392292 -0.128497780 -0.064224935 0.098747399 0.151511129 -0.042438648 -0.021423830 -0.022606045 0.018934308 0.010919169 0.000028309 0.004358689 0.009182220 -0.009474125 -0.000765042 0.006951105 -0.000342654 0.032568182 -0.057079919 0.023304375 -0.000206291 0.011330843 -0.016582969 -0.011770546 0.009689659 0.011911074 -0.011393908 -0.011290644 0.008397051 0.007614666 0.003794938 0.000157332 -0.000147170 -0.000922928 0.002298855 0.005607069 -0.013198737 0.001295523 -0.001200249 -0.003026436 0.006466363 0.003284166 0.000275357 -0.004039344 0.005931434 0.004161902 -0.002052141 -0.007339912 0.000813005 -0.010399788 -0.008067191 -0.005626225 0.003517619 0.006530738 0.000133675 0.009314185 -0.000695416 0.000620945 0.001598347 0.002466176 -0.000496382 -0.004103226 0.004645815 -0.002916602 -0.003505207 -0.000679307 -0.002959672 0.005798344 -0.001337553 -0.000560137 -0.000540294 0.003759479 0.000671619 0.003145831 -0.002271869 -0.004941500 0.000937088 -0.004444678 -0.000650330 0.002688250 -0.002494913 -0.003713843 -0.002492734 0.002542990 -0.000258214 0.003592539 -0.004791312 0.000712961 -0.000482916 0.007767671 -0.004046312 -0.008437116 -0.003700223 -0.004175112 0.010751991 0.151511129 0.030567193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.89348199108 -1231.89354738457 -0.000065393484 -1231.89351631020 0.000031074365 -1231.89354947905 -0.000033168854 -1231.89355099294 -0.000001513882 -1231.89355114609 -0.000000153158 -1231.89355116077 -0.000000014673 -1231.89355116130 -0.000000000528 -1231.89355116136 -0.000000000063 -1231.89355116137 -0.000000000013 -1231.89355116 10 1.226909420715e+03 -5.924987166245e+03 1.948640530374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -88.302529 -18.760507 -18.756930 -14.032117 -14.029567 -14.005161 -14.004968 -10.005742 -9.974476 -9.962742 -9.949113 -9.945767 -9.929013 -9.926724 -9.926432 -9.920248 -9.919354 -9.907744 -9.899664 -7.892584 -5.912222 -5.911272 -5.909698 -0.973917 -0.922751 -0.875811 -0.863112 -0.829847 -0.821539 -0.788926 -0.738317 -0.701608 -0.696841 -0.672677 -0.643948 -0.625158 -0.581248 -0.579019 -0.569496 -0.542833 -0.501945 -0.498440 -0.493679 -0.482967 -0.457158 -0.435718 -0.416116 -0.411973 -0.410438 -0.408502 -0.394650 -0.384806 -0.378583 -0.374011 -0.368422 -0.366717 -0.363567 -0.360124 -0.350612 -0.341031 -0.323030 -0.300134 -0.286293 -0.275214 -0.266717 -0.248625 -0.243729 -0.242114 -0.234842 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0.983292 1.000638 1.024138 1.032416 1.050830 1.063758 1.093113 1.111206 1.122019 1.132596 1.158280 1.186768 1.194921 1.210030 1.240899 1.325702 1.332299 1.335526 1.381044 1.416193 1.451457 1.458662 1.494906 1.607982 5.067520 5.099233 5.151186 7.398179 22.261257 22.345054 22.444563 22.522346 22.556679 22.565538 22.612718 22.615243 22.628555 22.690046 22.703315 22.763308 31.470016 31.472400 31.533350 31.546026 41.439841 41.462068 191.640002 121.098470 29.118427 29.118769 22.045001 22.046838 22.045354 22.045425 15.957098 15.958083 15.956096 15.954602 15.953193 15.954872 15.954936 15.954658 15.955114 15.955021 15.956247 15.955229 18.408772 17.471436 17.476970 17.477639 2.540502 1.874046 2.847563 1.852007 1.982868 2.075124 1.618648 1.696517 1.942381 1.618947 1.514935 1.878163 2.068334 1.573557 1.425216 1.716305 1.892544 1.451784 1.250156 1.389832 1.684193 1.676731 2.220772 1.617145 1.175167 1.264488 1.256990 1.311113 2.053740 1.387054 1.393594 1.089821 1.366551 1.540577 1.146019 1.260014 1.260881 1.377171 1.279654 1.406427 1.596488 1.795352 1.993618 1.466952 2.141244 2.153506 2.339425 1.653266 1.904562 1.614516 3.076402 1.739992 2.257185 1.407865 2.006535 2.483568 2.718667 2.765773 1.441688 1.633919 1.619617 1.198296 1.619766 1.591607 1.254058 1.164029 1.124034 1.258680 1.034319 0.998265 1.297222 1.319839 1.453806 1.616512 1.336868 1.626432 1.475242 0.922385 0.957201 1.470263 1.216192 1.767192 1.240919 1.699175 1.353891 1.393450 1.568356 1.638182 1.289095 1.927691 1.415247 1.317026 1.661358 1.461494 2.155314 1.885473 2.031152 1.534684 1.756404 1.673113 1.550858 1.616987 1.853646 2.244082 2.332132 2.229090 1.939071 2.000856 1.942984 1.874166 2.159942 2.237684 1.942734 2.285485 2.552345 2.098522 1.999510 1.834381 1.997693 1.985789 2.598408 2.473409 2.396627 3.562924 2.386780 2.509826 2.801364 2.690886 2.441472 2.603237 2.338585 2.060618 2.403966 2.286825 2.289027 2.211549 2.205527 2.401013 2.368524 2.467528 2.717124 2.409742 2.667596 2.653035 2.567289 2.827213 2.931480 2.738747 2.891270 2.996864 2.760553 2.914071 2.958459 2.901241 2.959572 2.790419 2.848058 2.601323 3.160462 3.037768 2.836083 2.932865 2.722869 2.670223 2.866629 2.554557 2.758601 2.641833 2.555753 2.735442 2.989096 3.320824 3.153381 2.746129 3.444854 4.360875 4.119183 3.663566 3.918750 4.589056 13.859639 13.831558 13.865869 29.753449 57.409514 57.410586 57.402337 57.409143 57.406285 57.406602 57.394732 57.393349 57.394689 57.394376 57.386767 57.383731 80.070985 80.071125 80.072021 80.070997 105.855140 105.852521 495.413011 1.226909420715D+03 PT3406.400S Wed Jan 3 14:21:14 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 33 S O O N N N N 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 1.162332 -0.580882 -0.505312 -0.687429 -0.083145 -0.071009 -0.667949 -0.178045 -0.213587 -0.100832 0.094417 0.137118 0.315322 0.501367 -0.395569 -0.428107 -0.392643 -0.777097 -0.798784 0.375254 0.275437 0.279847 0.237440 0.237279 0.241756 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V -88.30253 -18.76051 -18.75693 -14.03212 -14.02957 -14.00516 -14.00497 -10.00574 -9.97448 -9.96274 -9.94911 -9.94577 -9.92901 -9.92672 -9.92643 -9.92025 -9.91935 -9.90774 -9.89966 -7.89258 -5.91222 -5.91127 -5.90970 -0.97392 -0.92275 -0.87581 -0.86311 -0.82985 -0.82154 -0.78893 -0.73832 -0.70161 -0.69684 -0.67268 -0.64395 -0.62516 -0.58125 -0.57902 -0.56950 -0.54283 -0.50194 -0.49844 -0.49368 -0.48297 -0.45716 -0.43572 -0.41612 -0.41197 -0.41044 -0.40850 -0.39465 -0.38481 -0.37858 -0.37401 -0.36842 -0.36672 -0.36357 -0.36012 -0.35061 -0.34103 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 0.74105 1.22736 0.97804 1.00476 1.14620 0.58404 1.79639 1.79729 1.79644 0.20960 0.20907 0.20817 0.68748 0.70287 0.70340 0.45519 0.47080 0.30218 1.13286 0.85890 0.97917 1.01283 1.13393 1.14098 0.99052 0.45504 0.45296 0.38960 1.13288 0.85887 0.98265 1.01641 1.15869 1.13452 0.96490 0.45272 0.43903 0.35547 1.15943 0.83081 0.83103 0.83976 0.98974 1.08060 0.95377 0.25499 0.40258 0.25821 1.15974 0.83032 0.88624 0.73527 0.90606 0.92488 1.10340 -0.04917 0.27276 0.31244 1.15972 0.83033 0.88673 0.73692 1.08403 0.88224 0.97139 0.22016 0.20657 0.06069 1.15902 0.83141 0.81158 0.75827 1.03769 1.08337 1.03529 0.30414 0.37103 0.29712 1.17438 0.81397 0.74591 0.56666 0.85545 0.82693 0.91428 0.08356 0.07971 0.03139 1.17440 0.81406 0.75658 0.53997 0.85532 0.84448 0.91057 0.02978 0.10847 0.19243 1.17441 0.81402 0.76098 0.52511 0.90697 0.82539 0.87471 0.13010 0.05961 0.07202 1.17439 0.81433 0.78287 0.24281 0.85389 0.81567 0.87319 0.04233 0.14339 0.19419 1.17448 0.81397 0.77208 0.37455 0.86888 0.76625 0.89754 -0.03833 0.16495 0.07361 1.17434 0.81408 0.75312 0.37123 0.89434 0.81768 0.88890 -0.06353 0.14237 -0.09870 1.17447 0.81412 0.77350 0.30579 0.85144 0.80054 0.89592 -0.05277 0.04829 -0.12814 1.17431 0.81417 0.74522 0.53823 0.89727 0.86023 0.87711 0.20819 0.17982 0.09734 1.17431 0.81416 0.74491 0.54343 0.86948 0.86863 0.89759 0.10094 0.21833 0.17916 1.17444 0.81405 0.77019 0.49728 0.87123 0.77712 0.93078 0.15301 0.19949 0.20047 1.17418 0.81430 0.72575 0.71718 0.89482 0.92772 0.91654 0.16974 0.21131 0.21157 1.17419 0.81433 0.72212 0.73712 0.89595 0.91395 0.92285 0.18350 0.20870 0.21463 0.47837 0.16586 0.50682 0.20852 0.50521 0.20871 0.51354 0.25633 0.51382 0.25739 0.51688 0.24073 0.50669 0.23456 0.50599 0.26713 0.50585 0.26503 0.50738 0.26271 0.50979 0.26414 0.50722 0.26032 0.49413 0.19197 0.49418 0.19191 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 33 S O O N N N N 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 0.979665 -0.546789 -0.496141 -0.600913 -0.081943 -0.038799 -0.688928 -0.092231 -0.226049 -0.143315 0.062937 0.132015 0.306158 0.516840 -0.391901 -0.410936 -0.388060 -0.763116 -0.787336 0.355770 0.284660 0.286083 0.230131 0.228787 0.242391 0.258750 0.226889 0.229123 0.229912 0.226068 0.232464 0.313899 0.313916 0.00000 1.03139560e-01 -3.18958819e+00 8.19724176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2622 -8.1071 2.0835 8.3747 -75.8141 -123.6704 -114.1579 -15.9539 6.5279 -7.9152 28.7334 -19.1230 -9.6105 -15.9539 6.5279 -7.9152 23.0690 -16.1062 65.7462 12.4634 -114.8491 30.1145 -0.2951 -15.4248 42.0094 -20.1610 -5378.9271 -1556.0284 -1079.9639 -474.6316 -350.0908 -210.4153 222.8366 -417.3302 206.8293 -1085.3913 -1215.7461 -404.0835 -13.2666 -20.6068 -91.6878 0 -1231.8935512 8.974E-9 3.957E-5 21.3625862,-14.2174506,-7.1451356,-11.8613581,4.8533226,-5.8847535 C01 [X(C12H14N4O2S1)] 0.1031396 -3.1895882 0.8197242 @ -0.000058273 0.000137909 -0.000060874 -0.000085716 -0.000070472 0.000137611 0.000055833 -0.000004062 -0.000075685 -0.000050413 -0.000048074 -0.000070153 -0.000017757 -0.000014061 0.000003743 -0.000014098 0.000033137 0.000001360 0.000011159 -0.000015269 0.000013258 0.000065783 -0.000160875 0.000070044 -0.000031223 0.000072237 -0.000016044 0.000011808 0.000034485 0.000002209 0.000053586 0.000049039 -0.000000074 0.000049387 -0.000014742 -0.000062124 -0.000018118 -0.000009407 0.000057265 -0.000013080 0.000049800 -0.000020597 0.000023297 -0.000036948 0.000011233 -0.000008576 -0.000024431 0.000013738 0.000002451 -0.000041892 -0.000025727 0.000015074 0.000016760 0.000051558 0.000020641 0.000022751 -0.000024465 0.000029407 0.000039896 0.000031092 0.000003989 -0.000005028 0.000003601 -0.000002525 -0.000007474 -0.000004077 -0.000007178 -0.000002451 0.000004276 0.000002976 -0.000006816 -0.000005671 -0.000009610 0.000011654 0.000007323 -0.000005494 0.000005141 -0.000008602 0.000007100 0.000004927 -0.000015333 -0.000005545 0.000006168 -0.000012710 -0.000007565 0.000003654 -0.000003424 -0.000007682 -0.000006836 -0.000003935 -0.000005126 -0.000000114 0.000005016 -0.000004563 -0.000010704 0.000001033 0.000000050 -0.000007902 -0.000004867 264.2189999999998 AuxInfo=1/0/N:19,18,15,16,9,10,17,13,12,14,8,11,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s5;s12;s7;s9s14;s10s14;s6s13;s12;s13;s4;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000231305 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:19,18,15,16,9,10,17,13,12,14,8,11,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s5;s12;s7;s9s14;s10s14;s6s13;s12;s13;s4;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15973.inp" -scrdir="/scratch/" chk=000231305-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 000231305 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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| 0.000171 0.000042 0.101245 0.030073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.5436873715 226 524 226 73 73 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 33 33 33 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 0 264.2189999999998 AuxInfo=1/0/N:19,18,15,16,9,10,17,13,12,14,8,11,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s5;s12;s7;s9s14;s10s14;s6s13;s12;s13;s4;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628820 0.000000 1.619979 2.830903 0.000000 1.867802 2.681097 2.868369 0.000000 4.058738 4.907413 4.465970 2.335979 0.000000 3.167504 4.629703 3.249241 2.369548 2.444838 0.000000 6.043388 6.719092 6.762846 6.821777 8.451427 6.617850 0.000000 1.857849 2.834993 2.851766 2.959781 5.017714 3.510556 4.186700 0.000000 2.801679 3.059396 4.057332 3.749086 5.890644 4.697579 3.727782 1.406747 0.000000 2.824987 4.115146 3.190715 3.727130 5.365222 3.314951 3.729266 1.406320 2.474089 0.000000 2.880825 4.004150 3.330046 1.391469 1.371951 1.368702 7.229798 3.705843 4.696448 4.009600 0.000000 5.185250 6.196196 5.355216 3.582630 1.366005 2.809789 9.086747 5.974193 6.932557 6.053947 2.337880 0.000000 5.424719 6.706444 5.360973 4.128327 2.437780 2.454128 8.669578 5.929342 7.018571 5.673147 2.737856 1.430777 0.000000 4.654090 5.379966 5.419870 5.486815 7.223342 5.427473 1.389486 2.797217 2.460293 2.462313 5.965251 7.944062 7.614748 0.000000 4.112400 4.448332 5.199815 4.969224 6.940402 5.529419 2.445839 2.413809 1.404663 2.842916 5.739362 7.856981 7.785821 1.429095 0.000000 4.126814 5.227033 4.556582 4.952345 6.502254 4.419619 2.446501 2.411402 2.839547 1.404361 5.194302 7.097111 6.603720 1.429535 2.465533 0.000000 4.508287 5.963195 4.372956 3.582977 2.760865 1.362654 7.441645 4.784231 5.960701 4.356423 2.304617 2.412356 1.414885 6.379639 6.661070 5.279942 0.000000 6.487243 7.308256 6.686823 4.784033 2.450783 4.318947 10.473660 7.378286 8.249729 7.538273 3.708039 1.510326 2.571778 9.351486 9.194548 8.564943 3.825808 0.000000 6.887345 8.206347 6.690625 5.640566 3.831537 3.830368 9.694711 7.299446 8.402360 6.878665 4.249950 2.579764 1.512288 8.750732 9.065531 7.680589 2.556051 3.040731 0.000000 2.427676 2.621736 3.468109 1.028710 2.476591 3.283500 7.584631 3.716442 4.274080 4.656337 2.074182 3.837959 4.674169 6.254810 5.558961 5.856660 4.376257 4.785993 6.165818 0.000000 2.902211 2.560319 4.336348 3.765122 5.992689 5.214075 4.627669 2.173490 1.094636 3.455467 4.929641 7.162174 7.454009 3.462173 2.186112 3.933637 6.527729 8.374599 8.898673 4.029337 0.000000 2.939749 4.456160 2.798785 3.707606 5.026589 2.754072 4.629950 2.170559 3.453370 1.093300 3.690143 5.563578 5.030102 3.464323 3.935684 2.187687 3.654069 7.072263 6.162489 4.697462 4.339625 0.000000 4.968964 5.022653 6.153242 5.763307 7.747350 6.517344 2.688262 3.411068 2.167806 3.938884 6.618477 8.705542 8.715167 2.191033 1.095982 3.459827 7.649503 9.981351 10.000224 6.230872 2.519966 5.031648 0.000000 4.991213 6.212049 5.173928 5.736761 7.040045 4.785657 2.687696 3.408707 3.935541 2.166791 5.764647 7.458105 6.766810 2.190534 3.459215 1.096000 5.410924 8.931710 7.673292 6.695864 5.029613 2.522453 4.367047 0.000000 5.075317 6.629772 4.762979 4.451666 3.857294 2.087309 7.268754 5.085885 6.300792 4.358668 3.288404 3.422390 2.182813 6.323831 6.832471 5.104283 1.096981 4.741850 2.779882 5.326469 7.006425 3.545645 7.855069 5.013870 0.000000 6.451175 7.037490 6.797106 4.684509 2.501711 4.771848 10.750008 7.480279 8.238363 7.838070 3.871623 2.146258 3.466259 9.584920 9.263799 8.911610 4.557409 1.100158 4.121888 4.452260 8.218413 7.472467 9.981371 9.393855 5.561648 0.000000 7.213057 8.065002 7.509990 5.466910 3.199496 4.840918 10.653330 7.898660 8.700593 7.984472 4.364847 2.171311 2.895662 9.623957 9.528152 8.882317 4.204561 1.106623 3.015218 5.519965 8.868769 7.563887 10.277076 9.192263 5.012589 1.796598 0.000000 7.061625 7.925937 7.030304 5.486073 3.191252 4.849059 11.247367 8.060544 9.032955 8.146245 4.367621 2.171175 2.893927 10.108201 10.008762 9.219883 4.205829 1.106615 3.004423 5.500829 9.182662 7.562594 10.845050 9.523855 5.011665 1.795648 1.777369 0.000000 7.535029 8.783610 7.523344 6.137407 4.213315 4.488623 10.014957 7.848039 8.836919 7.470113 4.781106 2.920138 2.180126 9.140312 9.434217 8.173667 3.292584 3.029808 1.106888 6.598305 9.307006 6.861415 10.305034 8.174382 3.549282 4.096047 2.601610 3.140154 0.000000 7.144293 8.581930 6.823451 6.117153 4.605451 4.017274 9.437724 7.367307 8.517390 6.743175 4.746557 3.487652 2.167910 8.580394 9.063235 7.427637 2.654832 4.128753 1.104003 6.772127 9.129873 5.960047 10.032320 7.268369 2.416572 5.197368 4.084282 4.070759 1.785547 0.000000 7.378573 8.641661 7.035262 6.141225 4.193522 4.491932 10.641569 8.002329 9.154460 7.638069 4.772518 2.909901 2.178569 9.644192 9.911476 8.536472 3.294871 3.018581 1.106667 6.566679 9.594504 6.857023 10.862837 8.545741 3.555077 4.081016 3.143731 2.579823 1.778003 1.784674 0.000000 6.620025 7.094138 7.473424 7.385853 9.085323 7.407521 1.016004 4.789463 4.056004 4.557869 7.901605 9.783063 9.457023 2.101183 2.659645 3.372577 8.277485 11.128040 10.514002 8.063751 4.789415 5.524906 2.468146 3.701177 8.169642 11.338079 11.286032 11.951105 10.782813 10.306340 11.472914 0.000000 6.626486 7.460137 7.170565 7.378152 8.853693 6.860878 1.015989 4.788658 4.555857 4.056536 7.630779 9.364059 8.798882 2.101067 3.371882 2.660190 7.540927 10.767606 9.703636 8.211677 5.522511 4.791587 3.701700 2.467460 7.222668 11.137296 10.907924 11.494291 10.029524 9.336169 10.663411 1.742735 0.000000 C12H14N4O2S 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 0 264.2189999999998 AuxInfo=1/0/N:19,18,15,16,9,10,17,13,12,14,8,11,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s5;s12;s7;s9s14;s10s14;s6s13;s12;s13;s4;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5666805 0.1857431 0.1569598 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= 10731 NPrTT= 54396 LenC2= 9194 LenP2D= 28943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.23D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1231.22227867151 -1230.77112999226 0.451148679252 -1231.30077845262 -0.529648460365 -1231.67211906302 -0.371340610401 -1231.79252377696 -0.120404713934 -1231.85544303529 -0.062919258337 -1231.88862860068 -0.033185565390 -1231.89273758935 -0.004108988667 -1231.89337521957 -0.000637630222 -1231.89347253873 -0.000097319157 -1231.89347763872 -0.000005099994 -1231.89355856923 -0.000080930510 -1231.89355658312 0.000001986111 -1231.89355935373 -0.000002770605 -1231.89355936680 -0.000000013075 -1231.89355947089 -0.000000104090 -1231.89355950324 -0.000000032345 -1231.89355950435 -0.000000001109 -1231.89355950456 -0.000000000210 -1231.89355950455 0.000000000005 -1231.89355950458 -0.000000000030 -1231.89355950 21 1.226909386249e+03 -5.924987229265e+03 1.948640596140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858078. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.39D+02 1.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.82D+02 2.61D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.30D-01 1.37D-01. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.19D-04 2.72D-03. 79 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 8.80D-08 3.21D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 8.80D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.50D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.874 -6.141 198.718 -13.586 -19.016 134.707 450.045 -9.539 429.738 -42.356 -73.513 313.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2290.500S Wed Jan 3 14:31:05 2018 -88.30253 -18.76051 -18.75692 -14.03212 -14.02956 -14.00517 -14.00497 -10.00575 -9.97447 -9.96275 -9.94913 -9.94577 -9.92900 -9.92673 -9.92643 -9.92024 -9.91935 -9.90775 -9.89966 -7.89258 -5.91222 -5.91127 -5.90970 -0.97392 -0.92276 -0.87581 -0.86311 -0.82985 -0.82154 -0.78892 -0.73832 -0.70161 -0.69684 -0.67268 -0.64395 -0.62516 -0.58125 -0.57902 -0.56950 -0.54283 -0.50195 -0.49843 -0.49368 -0.48297 -0.45716 -0.43572 -0.41611 -0.41197 -0.41044 -0.40850 -0.39465 -0.38480 -0.37858 -0.37401 -0.36842 -0.36672 -0.36356 -0.36012 -0.35061 -0.34103 -0.32303 -0.30013 -0.28630 -0.27522 -0.26672 -0.24862 -0.24373 -0.24211 -0.23484 -0.23073 -0.20612 -0.20123 -0.19470 -0.08865 -0.07118 -0.06094 -0.05141 -0.04030 -0.00786 0.01485 0.02628 0.04503 0.07473 0.07524 0.08857 0.09195 0.09428 0.09761 0.10599 0.10891 0.13300 0.13540 0.13944 0.14552 0.14954 0.15555 0.16429 0.16679 0.18834 0.18970 0.19465 0.20841 0.21700 0.22021 0.22599 0.23344 0.25584 0.25955 0.26226 0.26798 0.27408 0.28170 0.29041 0.29398 0.31357 0.31601 0.32443 0.33187 0.33709 0.33933 0.34815 0.35759 0.36615 0.36745 0.37473 0.37553 0.38078 0.38532 0.39037 0.39264 0.40099 0.40298 0.40908 0.41784 0.42594 0.42877 0.44006 0.44984 0.45992 0.47526 0.47858 0.49415 0.50968 0.51360 0.53121 0.54373 0.56943 0.57347 0.58439 0.60816 0.61023 0.61583 0.62049 0.63281 0.64440 0.65159 0.66257 0.69098 0.69617 0.71518 0.73071 0.74306 0.76321 0.77950 0.78577 0.79246 0.80508 0.81994 0.84049 0.87132 0.87535 0.88244 0.88952 0.90421 0.91877 0.93981 0.95402 0.96616 0.97472 0.98329 1.00065 1.02413 1.03246 1.05085 1.06376 1.09312 1.11122 1.12204 1.13260 1.15827 1.18674 1.19494 1.21005 1.24089 1.32570 1.33232 1.33553 1.38106 1.41619 1.45145 1.45867 1.49490 1.60799 5.06753 5.09925 5.15119 7.39819 22.26126 22.34505 22.44456 22.52235 22.55668 22.56553 22.61272 22.61525 22.62855 22.69005 22.70331 22.76331 31.47002 31.47241 31.53334 31.54602 41.43984 41.46208 191.64000 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 33 S O O N N N N 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 0.979864 -0.546841 -0.496152 -0.600825 -0.081995 -0.038735 -0.689015 -0.092317 -0.226049 -0.143367 0.062757 0.132100 0.305974 0.517013 -0.391948 -0.410949 -0.388018 -0.763088 -0.787291 0.355752 0.284665 0.286090 0.230161 0.228788 0.242419 0.258740 0.226896 0.229120 0.229916 0.226059 0.232463 0.313898 0.313914 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 19 S O O N N N N C C C C C C C C C C C C 0.979864 -0.546841 -0.496152 -0.245073 -0.081995 -0.038735 -0.061203 -0.092317 0.058616 0.142723 0.062757 0.132100 0.305974 0.517013 -0.161787 -0.182161 -0.145599 -0.048332 -0.098853 0.00000 2.77434386e-01 -3.12240185e+00 -1.01455293e+00 2.75873649e+02 -6.14083782e+00 1.98717501e+02 -1.35856108e+01 -1.90164983e+01 1.34707386e+02 -5.0417 -0.0016 -0.0007 0.0015 3.7869 10.6778 14.8808 32.3133 50.4743 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 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|A|A|A 14.8650 32.2959 50.2771 60.6330 68.2632 86.0776 121.4137 135.3541 151.6238 155.8312 198.4035 209.1303 230.8540 241.5178 279.4866 292.3196 320.1244 327.8915 387.1363 404.1957 407.2290 409.4555 412.7450 424.7669 442.7086 445.7591 504.9499 522.3800 534.7254 584.0834 602.1279 620.2518 623.7334 700.5152 721.0308 739.9320 782.7176 790.5741 801.0924 810.4993 816.3739 833.7109 910.7887 927.5619 945.7132 950.0631 966.1112 981.7808 993.9828 1011.0381 1021.5069 1029.0261 1053.9049 1055.4735 1132.0496 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