Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 57 58 284 (5D, 7F) def2SVP 78 78 C1[X(C9H12BN4O2)] C1[X(C9H12BN4O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 206.93289999999996 0 2 AuxInfo=1/0/N:21,2,12,13,5,25,27,9,11,1,16,18,7,8,10,20/E:(3,4)(6,7)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nB4CHHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.4638,.2722,-.0206;-.1762,-1.2549,-.9854;.2255,-2.1106,-.4301;.2898,-1.0987,-1.9642;-1.5838,-1.1986,-.9976;-2.1501,-.5999,-1.7198;-.1374,.1331,1.3223;.1348,1.404,-.9172;-1.9577,1.4254,.3355;-3.1501,1.7472,.3744;2.0386,.029,.043;4.0651,-.6231,.737;4.225,.038,-.4414;4.7942,-1.0878,1.3928;5.1204,.2618,-1.0122;2.7112,-.613,1.0044;2.2194,-.96,1.824;2.9611,.4232,-.8421;2.6945,.9885,-1.6434;-2.2777,-1.8806,-.0947;-3.6583,-1.5848,.0146;-4.0761,-2.2868,.7454;-3.8068,-.549,.3579;-4.1655,-1.7267,-.9545;-1.3076,.6505,1.4224;-1.9026,.5603,2.349;-1.0425,1.8841,-.7397;-1.4443,2.6892,-1.3807; /usr/local/CompChem/Gaussian/g16/g16 Output=19_TS_OMe_neutro.log chk=19_TS_OMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. 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 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 2 7 8 11 3 4 5 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 1.9163 1.4779 1.4809 1.5948 1.0963 1.0952 1.4088 1.0957 1.3274 1.2834 1.2838 1.2357 1.4848 1.4846 1.3375 1.3379 1.3606 1.0851 1.3801 1.0851 1.3807 1.0168 1.0162 1.4162 1.0961 1.1013 1.103 1.1048 1.1048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 7 8 11 8 11 11 3 4 5 4 5 5 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 104.28 103.2968 103.1979 122.1217 110.556 111.1024 104.1583 101.2026 107.8291 114.0835 113.6817 114.3078 122.9505 119.7274 117.3178 113.8176 113.943 122.3655 122.4949 114.9334 126.7556 127.5633 105.6807 130.7294 106.2321 123.0383 130.7475 106.2234 123.0288 110.9491 120.0001 128.9117 110.9137 120.3052 128.6286 117.0488 106.8163 110.6082 110.7087 110.0635 109.1528 109.4505 123.5378 121.5642 114.8907 123.3615 121.7277 114.9067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 7 7 7 8 8 8 11 11 11 2 8 11 2 7 11 2 2 7 7 8 8 1 1 3 3 4 4 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 21 21 21 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 16 18 16 18 16 18 6 20 6 20 6 20 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 22 23 24 -61.7336 179.6472 59.3488 169.6621 51.0428 -69.2555 53.8506 -64.7687 174.933 -87.1837 28.9217 162.5086 87.9421 -28.6504 -162.0182 -90.7848 89.4656 20.2246 -159.525 159.1117 -20.6379 82.9894 -96.2301 -162.0731 18.7073 -28.6771 152.1034 167.9104 -11.3525 -5.2178 175.8178 4.6309 -176.1441 169.2007 -11.7721 -15.8997 163.1275 -168.8996 11.8272 16.2081 -163.0651 -179.4831 -3.3986 0.3107 176.3952 179.4883 3.6015 -0.3033 -176.1901 -0.0233 -179.832 179.8199 0.0112 -0.2027 -175.8441 179.6555 4.0142 0.1835 175.637 -179.6436 -4.1902 175.8721 -64.3567 57.1427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 300 A 284 A 484 300 1081.2598947883 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01683 0.00270 0.00376 0.00590 0.00815 0.00951 0.01068 0.01140 0.01225 0.01313 0.01842 0.01937 0.02100 0.02243 0.03047 0.03161 0.03480 0.03641 0.03712 0.04181 0.04634 0.04694 0.05162 0.05707 0.07336 0.07723 0.08420 0.08485 0.08766 0.09132 0.09617 0.10535 0.10664 0.10874 0.11672 0.12573 0.12756 0.13740 0.14384 0.14919 0.16216 0.18982 0.19908 0.20702 0.21322 0.21365 0.22157 0.23714 0.24105 0.25008 0.25694 0.25927 0.31355 0.32339 0.33232 0.33588 0.33653 0.34113 0.35411 0.35503 0.35644 0.35983 0.36669 0.38454 0.38571 0.39142 0.42420 0.42981 0.45876 0.46945 0.47500 0.49302 0.51022 0.58932 0.60355 0.63711 0.71802 0.76628 1.367666369e-09 0.00000000e+00 Linear search 1 2 0.00016890 0.00000002 0.00000001 0.00000000 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 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 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 3.81855 2.76737 2.77314 3.00535 2.06811 2.06473 2.62166 2.07199 2.50516 2.43456 2.43530 2.34465 2.79432 2.79354 2.52808 2.52856 2.57171 2.05061 2.60734 2.05061 2.60856 1.92172 1.92049 2.67858 2.07108 2.08136 2.08390 2.08710 2.08693 1.79643 1.78038 1.75057 2.15742 1.94998 1.96017 1.76759 1.70631 1.85827 2.02767 2.01843 2.02218 2.13601 2.10343 2.04308 1.98359 1.98579 2.13395 2.13800 2.00871 2.21176 2.22626 1.84510 2.28141 1.85441 2.14737 2.28178 1.85426 2.14715 1.93581 2.09482 2.25039 1.93518 2.10012 2.24547 2.04443 1.86250 1.93230 1.93127 1.92007 1.90459 1.91244 2.15882 2.11711 2.00719 2.15564 2.12005 2.00746 -1.08672 3.12368 1.02998 2.94479 0.87200 -1.22170 0.92605 -1.14674 3.04275 -1.53712 0.45491 2.88214 1.54899 -0.45087 -2.87452 -1.58767 1.56782 0.30589 -2.82181 2.81673 -0.31096 1.44556 -1.65577 -2.88983 0.29203 -0.42981 2.75204 2.93359 -0.16983 -0.07670 3.07756 0.06782 -3.08395 2.96285 -0.19068 -0.25316 2.87649 -2.95844 0.19274 0.25776 -2.87424 -3.12453 -0.04729 0.00562 3.08286 3.12427 0.05110 -0.00575 -3.07892 -0.00031 -3.13899 3.13847 -0.00020 -0.00340 -3.07335 3.13565 0.06571 0.00375 3.06970 -3.13521 -0.06926 3.08334 -1.11060 1.01330 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00004 -0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00014 -0.00015 -0.00014 -0.00015 -0.00016 -0.00015 -0.00016 -0.00017 -0.00016 0.00005 0.00000 0.00009 -0.00002 0.00000 -0.00007 -0.00009 -0.00010 -0.00011 -0.00011 -0.00003 -0.00004 0.00006 -0.00001 -0.00002 -0.00008 0.00013 0.00007 0.00003 -0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00004 -0.00000 0.00002 0.00001 0.00003 0.00037 0.00036 0.00038 0.00016 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00004 -0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00014 -0.00015 -0.00014 -0.00015 -0.00016 -0.00015 -0.00016 -0.00017 -0.00016 0.00005 0.00000 0.00009 -0.00002 0.00000 -0.00007 -0.00009 -0.00010 -0.00011 -0.00011 -0.00003 -0.00004 0.00006 -0.00001 -0.00002 -0.00008 0.00013 0.00007 0.00003 -0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00004 -0.00000 0.00002 0.00001 0.00003 0.00037 0.00036 0.00038 3.81871 2.76734 2.77311 3.00534 2.06810 2.06472 2.62158 2.07199 2.50513 2.43457 2.43531 2.34467 2.79430 2.79352 2.52808 2.52857 2.57171 2.05061 2.60734 2.05061 2.60856 1.92172 1.92049 2.67860 2.07108 2.08136 2.08389 2.08710 2.08693 1.79643 1.78033 1.75053 2.15744 1.94997 1.96021 1.76753 1.70626 1.85822 2.02770 2.01847 2.02220 2.13599 2.10345 2.04308 1.98358 1.98577 2.13395 2.13801 2.00871 2.21173 2.22630 1.84510 2.28141 1.85441 2.14737 2.28178 1.85426 2.14714 1.93582 2.09481 2.25041 1.93518 2.10013 2.24546 2.04442 1.86249 1.93230 1.93127 1.92007 1.90459 1.91246 2.15882 2.11711 2.00720 2.15564 2.12004 2.00746 -1.08686 3.12353 1.02984 2.94464 0.87185 -1.22185 0.92589 -1.14691 3.04258 -1.53707 0.45491 2.88224 1.54897 -0.45087 -2.87459 -1.58776 1.56772 0.30578 -2.82192 2.81670 -0.31100 1.44562 -1.65578 -2.88984 0.29195 -0.42968 2.75211 2.93362 -0.16986 -0.07669 3.07756 0.06781 -3.08395 2.96285 -0.19068 -0.25317 2.87649 -2.95843 0.19273 0.25778 -2.87424 -3.12454 -0.04727 0.00562 3.08288 3.12428 0.05109 -0.00575 -3.07893 -0.00031 -3.13898 3.13846 -0.00020 -0.00340 -3.07337 3.13564 0.06567 0.00375 3.06972 -3.13520 -0.06923 3.08371 -1.11023 1.01368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000732 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.638677e-09 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 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 2 7 8 11 3 4 5 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 2.0207 1.4644 1.4675 1.5904 1.0944 1.0926 1.3873 1.0965 1.3257 1.2883 1.2887 1.2407 1.4787 1.4783 1.3378 1.3381 1.3609 1.0851 1.3797 1.0851 1.3804 1.0169 1.0163 1.4174 1.096 1.1014 1.1028 1.1044 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 7 8 11 8 11 11 3 4 5 4 5 5 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 102.9276 102.0081 100.3004 123.6113 111.7254 112.3092 101.2753 97.7644 106.4709 116.1768 115.6478 115.8623 122.3845 120.5178 117.0598 113.6515 113.7771 122.2664 122.4987 115.0908 126.7245 127.5555 105.7163 130.7152 106.2496 123.035 130.7362 106.2412 123.0224 110.914 120.0244 128.9381 110.8777 120.3279 128.6558 117.137 106.7135 110.7124 110.6539 110.0121 109.1248 109.575 123.691 121.3016 115.0038 123.5089 121.47 115.0188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 11 11 11 2 8 11 2 7 11 2 2 7 7 8 8 1 1 3 3 4 4 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 21 21 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 16 18 16 18 16 18 6 20 6 20 6 20 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 22 23 -62.2643 178.9738 59.0136 168.7239 49.962 -69.9982 53.0588 -65.7032 174.3366 -88.0703 26.0644 165.1347 88.7506 -25.8331 -164.6979 -90.9669 89.8292 17.5259 -161.678 161.387 -17.8169 82.8246 -94.8687 -165.5748 16.7319 -24.6262 157.6805 168.0823 -9.7304 -4.3944 176.3312 3.8861 -176.6975 169.7588 -10.9253 -14.5049 164.811 -169.506 11.0432 14.7687 -164.682 -179.0223 -2.7098 0.3221 176.6346 179.0076 2.9279 -0.3296 -176.4092 -0.0179 -179.8507 179.8212 -0.0116 -0.195 -176.0898 179.6595 3.7647 0.2148 175.8808 -179.6342 -3.9681 176.6622 -63.6324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0209076662 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 0 206.93289999999996 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AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.4701,.3362,.0109;-.1569,-1.3005,-.9947;.2899,-2.1021,-.3985;.3279,-1.082,-1.9492;-1.5435,-1.2543,-.9957;-2.1107,-.6596,-1.7215;-.1486,.1687,1.3276;.1223,1.4174,-.9184;-1.9799,1.4288,.3185;-3.1812,1.7376,.3479;2.0356,.0596,.0565;4.0565,-.6219,.7366;4.2168,.03,-.4472;4.7839,-1.0948,1.3884;5.1107,.2358,-1.0269;2.7058,-.5882,1.0161;2.2151,-.9255,1.8405;2.9563,.4335,-.8395;2.6913,.9958,-1.6435;-2.2394,-1.9046,-.0736;-3.6218,-1.6068,.0225;-4.0359,-2.2752,.786;-3.7745,-.5568,.3179;-4.1286,-1.7979,-.9381;-1.3336,.6676,1.4091;-1.9397,.5597,2.326;-1.0705,1.8777,-.757;-1.4831,2.6561,-1.4229; 1.0790103 0.3433530 0.3090891 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 28 MxSgA2= 28. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 28 MxSgA2= 28. 1 0.7818 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. 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. 8436 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.99D-14 1.15D-09 XBig12= 2.99D-01 1.27D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.99D-14 1.15D-09 XBig12= 9.40D-02 4.85D-02. 81 vectors produced by pass 2 Test12= 2.99D-14 1.15D-09 XBig12= 4.90D-03 1.41D-02. 81 vectors produced by pass 3 Test12= 2.99D-14 1.15D-09 XBig12= 1.15D-04 1.38D-03. 81 vectors produced by pass 4 Test12= 2.99D-14 1.15D-09 XBig12= 1.60D-06 1.59D-04. 81 vectors produced by pass 5 Test12= 2.99D-14 1.15D-09 XBig12= 1.78D-08 2.15D-05. 81 vectors produced by pass 6 Test12= 2.99D-14 1.15D-09 XBig12= 1.73D-10 1.26D-06. 68 vectors produced by pass 7 Test12= 2.99D-14 1.15D-09 XBig12= 1.65D-12 1.51D-07. 21 vectors produced by pass 8 Test12= 2.99D-14 1.15D-09 XBig12= 1.32D-14 1.13D-08. 2 vectors produced by pass 9 Test12= 2.99D-14 1.15D-09 XBig12= 5.20D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 658 with 87 vectors. 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-0.000009024 -0.000002983 -0.000000148 -0.000000112 -0.000001502 -0.000039159 -0.000000586 0.000054038 0.000028932 0.000007954 -0.000000931 -0.000050959 0.000009679 -0.000047644 0.000020276 -0.000016132 0.000008247 -0.000010526 -0.000058671 0.000001310 -0.000012614 0.000027515 0.000004663 0.000003220 0.000003909 0.000004747 0.000002042 0.000001644 -0.000003655 -0.000000077 -0.000013338 -0.000000684 0.000027028 0.000021241 0.000014654 -0.000004927 -0.000016089 -0.000001370 0.000025753 0.000027800 0.000013940 -0.000000259 -0.000010063 -0.000013820 0.005336070 0.001036144 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7842 0.7847 0.7846 open 1 1 1 -743.661562056745 -743.661562642065 -0.000000585320 -743.661562676150 -0.000000034085 -743.661562680526 -0.000000004376 -743.661562682901 -0.000000002375 -743.661562683765 -0.000000000864 -743.661562684544 -0.000000000779 -743.661562684810 -0.000000000266 -743.661562684884 -0.000000000073 -743.661562684918 -0.000000000034 -743.661562684914 0.000000000004 -743.661562685 11 0.7846 7.364168295934e+02 -3.892608329910e+03 1.332379242009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676506 LenY= 1572586065 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7846 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.04480 -0.03409 0.00251 0.00424 0.06545 -0.00542 -0.00792 -0.00050 -0.01944 0.10664 -0.01859 -0.00070 -0.00049 -0.00008 -0.00009 0.00719 -0.00039 0.00707 -0.00038 0.04969 -0.00379 -0.00015 0.00145 0.00130 0.01074 -0.00168 0.00862 -0.00154 64.25857 -38.31974 11.20910 18.95672 73.57416 -24.21665 -2.56018 -0.16310 -21.85205 -64.64552 -20.89639 -0.79244 -0.55395 -0.35577 -0.40949 2.32263 -1.75902 2.28325 -1.71842 -30.12008 -4.26183 -0.67556 6.49723 5.81732 12.07928 -7.49480 9.68855 -6.89597 22.92905 -13.67344 3.99968 6.76423 26.25309 -8.64110 -0.91354 -0.05820 -7.79735 -23.06713 -7.45635 -0.28276 -0.19766 -0.12695 -0.14611 0.82877 -0.62766 0.81472 -0.61317 -10.74759 -1.52073 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(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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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) 0 2-A -743.6615627 0.78464 0. 0.750477 5.186E-9 3.213E-6 12.5337729,-10.3570121,-2.1767608,5.959066,2.1022732,-2.9076953 C01 [X(C9H12B1N4O2)] 3.2628298 -1.5324587 -0.4953209 -0.000004193 -0.000007396 -0.000003067 -0.000010195 0.000006644 0.000002848 -0.000000831 0.000001948 -0.000000195 -0.000001808 -0.000000772 0.000000089 0.000009133 -0.000000704 0.000012378 0.000000589 0.000000268 -0.000000187 0.000004877 0.000000485 -0.000003433 0.000004886 -0.000003178 0.000001297 0.000005526 -0.000001466 -0.000001426 -0.000004485 0.000003187 -0.000000008 -0.000004060 0.000000348 0.000000743 0.000000090 -0.000001768 -0.000000317 0.000000305 -0.000002381 0.000000354 -0.000000456 -0.000001526 0.000000581 0.000000250 -0.000001954 0.000000463 -0.000000337 -0.000000745 0.000001754 -0.000000200 -0.000001150 -0.000000055 0.000000295 -0.000000707 -0.000000353 0.000000687 -0.000001574 -0.000000021 0.000006336 0.000002758 -0.000009671 -0.000004051 0.000002300 0.000000285 -0.000000350 0.000001969 0.000000119 0.000000785 0.000001880 -0.000000856 -0.000000419 0.000000817 0.000000395 -0.000001812 0.000002776 -0.000003141 -0.000000081 0.000000584 -0.000000334 -0.000001592 -0.000000805 0.000002432 0.000001111 0.000000160 -0.000000674 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.469,.3356,.0158;-.1704,-1.2856,-1.007;.2726,-2.0968,-.421;.3138,-1.0594,-1.96;-1.5566,-1.2308,-1.0045;-2.1217,-.6244,-1.7223;-.1479,.1569,1.3319;.126,1.4294,-.9004;-1.9734,1.4398,.3412;-3.1727,1.7558,.3767;2.0328,.0486,.0548;4.0509,-.6532,.7227;4.2127,.0112,-.4539;4.7766,-1.138,1.3675;5.1067,.218,-1.0333;2.701,-.6142,1.0055;2.21,-.9578,1.8271;2.954,.427,-.8389;2.6908,1,-1.6359;-2.2546,-1.8872,-.0883;-3.635,-1.5819,.0142;-4.0516,-2.2564,.771;-3.7805,-.5344,.3218;-4.145,-1.7588,-.9474;-1.3296,.6622,1.4216;-1.9345,.5477,2.3385;-1.0636,1.8952,-.7312;-1.4726,2.6838,-1.3873; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 78 C1[X(C9H12BN4O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.469,.3356,.0158;-.1704,-1.2856,-1.007;.2726,-2.0968,-.421;.3138,-1.0594,-1.96;-1.5566,-1.2308,-1.0045;-2.1217,-.6244,-1.7223;-.1479,.1569,1.3318;.126,1.4294,-.9004;-1.9734,1.4398,.3412;-3.1727,1.7558,.3767;2.0328,.0486,.0548;4.0509,-.6532,.7227;4.2127,.0112,-.454;4.7766,-1.138,1.3675;5.1067,.218,-1.0333;2.701,-.6142,1.0055;2.21,-.9578,1.8271;2.954,.427,-.8389;2.6908,1,-1.6359;-2.2546,-1.8872,-.0883;-3.635,-1.5819,.0142;-4.0516,-2.2564,.771;-3.7805,-.5344,.3218;-4.145,-1.7588,-.9474;-1.3296,.6622,1.4216;-1.9345,.5477,2.3385;-1.0636,1.8952,-.7312;-1.4726,2.6838,-1.3873; coments Redundant internal coordinates found in file. (old form). 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 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_TS_OMe_neutro.chk" Berny optimization. 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 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 2 7 8 11 3 4 5 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 2.0207 1.4644 1.4675 1.5904 1.0944 1.0926 1.3873 1.0965 1.3257 1.2883 1.2887 1.2407 1.4787 1.4783 1.3378 1.3381 1.3609 1.0851 1.3797 1.0851 1.3804 1.0169 1.0163 1.4174 1.096 1.1014 1.1028 1.1044 1.1044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 7 8 11 8 11 11 3 4 5 4 5 5 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 102.9276 102.0081 100.3004 123.6113 111.7254 112.3092 101.2753 97.7644 106.4709 116.1768 115.6478 115.8623 122.3845 120.5178 117.0598 113.6515 113.7771 122.2664 122.4987 115.0908 126.7245 127.5555 105.7163 130.7152 106.2496 123.035 130.7362 106.2412 123.0224 110.914 120.0244 128.9381 110.8777 120.3279 128.6558 117.137 106.7135 110.7124 110.6539 110.0121 109.1248 109.575 123.691 121.3016 115.0038 123.5089 121.47 115.0188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 7 7 7 8 8 8 11 11 11 2 8 11 2 7 11 2 2 7 7 8 8 1 1 3 3 4 4 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 21 21 21 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 16 18 16 18 16 18 6 20 6 20 6 20 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 22 23 24 -62.2643 178.9738 59.0136 168.7239 49.962 -69.9982 53.0588 -65.7032 174.3366 -88.0703 26.0644 165.1347 88.7506 -25.8331 -164.6979 -90.9669 89.8292 17.5259 -161.678 161.387 -17.8169 82.8246 -94.8687 -165.5748 16.7319 -24.6262 157.6805 168.0823 -9.7304 -4.3944 176.3312 3.8861 -176.6975 169.7588 -10.9253 -14.5049 164.811 -169.506 11.0432 14.7687 -164.682 -179.0223 -2.7098 0.3221 176.6346 179.0076 2.9279 -0.3296 -176.4092 -0.0179 -179.8507 179.8212 -0.0116 -0.195 -176.0898 179.6595 3.7647 0.2148 175.8808 -179.6342 -3.9681 176.6622 -63.6324 58.0577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01891 0.00284 0.00365 0.00578 0.00825 0.00971 0.01085 0.01222 0.01315 0.01413 0.01924 0.02013 0.02103 0.02213 0.03014 0.03187 0.03342 0.03453 0.03610 0.04083 0.04530 0.04674 0.05034 0.05702 0.06740 0.07089 0.07627 0.08420 0.08738 0.09024 0.09606 0.10540 0.10689 0.10874 0.11575 0.12612 0.12755 0.13473 0.13778 0.14267 0.16372 0.18996 0.19962 0.20973 0.21287 0.21639 0.22278 0.23807 0.24119 0.25271 0.26093 0.26408 0.32662 0.33233 0.33534 0.33700 0.33881 0.34163 0.35542 0.35799 0.35966 0.36337 0.36706 0.38454 0.38571 0.39031 0.42930 0.45486 0.45951 0.46932 0.47475 0.49328 0.51759 0.57285 0.60201 0.62681 0.70432 0.74279 R1 D27 D26 D24 D12 1 0.77657 0.21413 0.17693 -0.16336 0.14112 D15 A8 D18 A3 D21 Angle between quadratic step and forces= 82.12 degrees. 1 2 0.00019073 0.00000003 0.00000002 0.00000000 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 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 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 3.81855 2.76737 2.77314 3.00535 2.06811 2.06473 2.62166 2.07199 2.50516 2.43456 2.43530 2.34465 2.79432 2.79354 2.52808 2.52856 2.57171 2.05061 2.60734 2.05061 2.60856 1.92172 1.92049 2.67858 2.07108 2.08136 2.08390 2.08710 2.08693 1.79643 1.78038 1.75057 2.15742 1.94998 1.96017 1.76759 1.70631 1.85827 2.02767 2.01843 2.02218 2.13601 2.10343 2.04308 1.98359 1.98579 2.13395 2.13800 2.00871 2.21176 2.22626 1.84510 2.28141 1.85441 2.14737 2.28178 1.85426 2.14715 1.93581 2.09482 2.25039 1.93518 2.10012 2.24547 2.04443 1.86250 1.93230 1.93127 1.92007 1.90459 1.91244 2.15882 2.11711 2.00719 2.15564 2.12005 2.00746 -1.08672 3.12368 1.02998 2.94479 0.87200 -1.22170 0.92605 -1.14674 3.04275 -1.53712 0.45491 2.88214 1.54899 -0.45087 -2.87452 -1.58767 1.56782 0.30589 -2.82181 2.81673 -0.31096 1.44556 -1.65577 -2.88983 0.29203 -0.42981 2.75204 2.93359 -0.16983 -0.07670 3.07756 0.06782 -3.08395 2.96285 -0.19068 -0.25316 2.87649 -2.95844 0.19274 0.25776 -2.87424 -3.12453 -0.04729 0.00562 3.08286 3.12427 0.05110 -0.00575 -3.07892 -0.00031 -3.13899 3.13847 -0.00020 -0.00340 -3.07335 3.13565 0.06571 0.00375 3.06970 -3.13521 -0.06926 3.08334 -1.11060 1.01330 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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00016 -0.00017 -0.00016 -0.00017 -0.00018 -0.00017 -0.00018 -0.00019 -0.00018 0.00004 0.00000 0.00009 -0.00001 0.00000 -0.00007 -0.00007 -0.00008 -0.00007 -0.00009 -0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00006 0.00011 0.00009 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00000 0.00002 0.00001 0.00003 0.00045 0.00044 0.00046 3.81870 2.76734 2.77312 3.00534 2.06810 2.06472 2.62159 2.07199 2.50513 2.43457 2.43531 2.34467 2.79430 2.79352 2.52808 2.52856 2.57171 2.05061 2.60734 2.05061 2.60856 1.92172 1.92049 2.67860 2.07108 2.08136 2.08389 2.08710 2.08693 1.79644 1.78033 1.75053 2.15744 1.94997 1.96020 1.76754 1.70626 1.85822 2.02771 2.01847 2.02220 2.13599 2.10345 2.04308 1.98358 1.98577 2.13395 2.13801 2.00871 2.21173 2.22629 1.84510 2.28141 1.85441 2.14737 2.28178 1.85426 2.14714 1.93582 2.09481 2.25040 1.93518 2.10013 2.24546 2.04442 1.86249 1.93230 1.93126 1.92007 1.90459 1.91247 2.15882 2.11711 2.00720 2.15564 2.12004 2.00746 -1.08688 3.12351 1.02982 2.94462 0.87182 -1.22187 0.92587 -1.14693 3.04257 -1.53707 0.45491 2.88223 1.54898 -0.45087 -2.87459 -1.58774 1.56774 0.30581 -2.82190 2.81673 -0.31098 1.44559 -1.65576 -2.88987 0.29197 -0.42970 2.75213 2.93361 -0.16982 -0.07669 3.07756 0.06781 -3.08395 2.96285 -0.19068 -0.25316 2.87650 -2.95843 0.19273 0.25777 -2.87425 -3.12454 -0.04728 0.00562 3.08288 3.12429 0.05110 -0.00575 -3.07894 -0.00031 -3.13898 3.13846 -0.00020 -0.00340 -3.07338 3.13564 0.06567 0.00375 3.06972 -3.13520 -0.06923 3.08379 -1.11016 1.01376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000912 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.764707e-09 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 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 2 7 8 11 3 4 5 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 2.0207 1.4644 1.4675 1.5904 1.0944 1.0926 1.3873 1.0965 1.3257 1.2883 1.2887 1.2407 1.4787 1.4783 1.3378 1.3381 1.3609 1.0851 1.3797 1.0851 1.3804 1.0169 1.0163 1.4174 1.096 1.1014 1.1028 1.1044 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 7 8 11 8 11 11 3 4 5 4 5 5 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 102.9276 102.0081 100.3004 123.6113 111.7254 112.3092 101.2753 97.7644 106.4709 116.1768 115.6478 115.8623 122.3845 120.5178 117.0598 113.6515 113.7771 122.2664 122.4987 115.0908 126.7245 127.5555 105.7163 130.7152 106.2496 123.035 130.7362 106.2412 123.0224 110.914 120.0244 128.9381 110.8777 120.3279 128.6558 117.137 106.7135 110.7124 110.6539 110.0121 109.1248 109.575 123.691 121.3016 115.0038 123.5089 121.47 115.0188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 11 11 11 2 8 11 2 7 11 2 2 7 7 8 8 1 1 3 3 4 4 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 21 21 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 16 18 16 18 16 18 6 20 6 20 6 20 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 22 23 -62.2643 178.9738 59.0136 168.7239 49.962 -69.9982 53.0588 -65.7032 174.3366 -88.0703 26.0644 165.1347 88.7506 -25.8331 -164.6979 -90.9669 89.8292 17.5259 -161.678 161.387 -17.8169 82.8246 -94.8687 -165.5748 16.7319 -24.6262 157.6805 168.0823 -9.7304 -4.3944 176.3312 3.8861 -176.6975 169.7588 -10.9253 -14.5049 164.811 -169.506 11.0432 14.7687 -164.682 -179.0223 -2.7098 0.3221 176.6346 179.0076 2.9279 -0.3296 -176.4092 -0.0179 -179.8507 179.8212 -0.0116 -0.195 -176.0898 179.6595 3.7647 0.2148 175.8808 -179.6342 -3.9681 176.6622 -63.6324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 284 A 284 484 300 58 57 1080.1717189072 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0210232842 0.000000 2.020691 0.000000 2.479047 1.094397 0.000000 2.423538 1.092606 1.856470 0.000000 2.756357 1.387320 2.106347 2.107333 0.000000 3.264020 2.180893 3.097430 2.485393 1.096452 0.000000 1.464430 2.748052 2.885933 3.539596 3.060820 3.719372 0.000000 1.467485 2.733237 3.561649 2.711420 3.149400 3.153665 2.584043 0.000000 2.700138 3.535038 4.258317 4.095421 3.019340 2.922408 2.441261 2.439160 0.000000 3.925501 4.492088 5.229652 5.053806 3.665912 3.342974 3.552204 3.552406 1.240734 0.000000 1.590363 2.785984 2.815542 2.870887 3.955100 4.568410 2.529424 2.540598 4.250548 5.487750 0.000000 3.782462 4.605534 4.203216 4.618169 5.895823 6.639184 4.319386 4.730295 6.388918 7.622539 2.238574 0.000000 3.786983 4.604287 4.468671 4.314631 5.927147 6.491313 4.714382 4.348729 6.398560 7.634030 2.238831 1.360890 0.000000 4.749108 5.489369 4.940033 5.567334 6.763507 7.576071 5.092073 5.776035 7.298057 8.517501 3.264931 1.085136 2.226232 0.000000 4.756290 5.487166 5.394519 5.046005 6.819041 7.309804 5.762654 5.127555 7.315047 8.538239 3.265181 2.226415 1.085134 2.776858 0.000000 2.619815 3.570142 3.182727 3.832897 4.748418 5.540656 2.969410 3.799911 5.148847 6.364976 1.337802 1.379746 2.192386 2.171090 3.261371 0.000000 2.825715 3.715611 3.178732 4.236485 4.720116 5.610003 2.654716 4.181015 5.045535 6.200055 2.045806 2.168295 3.186412 2.613723 4.237347 1.016932 0.000000 2.629413 3.566940 3.705894 3.230602 4.808448 5.258131 3.795601 3.000955 5.166969 6.385905 1.338058 2.192784 1.380392 3.261752 2.171548 2.133044 3.094929 0.000000 2.847070 3.715674 4.112638 3.161716 4.839001 5.079978 4.192424 2.702441 5.084994 6.245214 2.048543 3.185194 2.165845 4.235750 2.609817 3.095609 4.007049 1.016282 0.000000 3.517066 2.355823 2.557681 3.284078 1.325671 2.069322 3.260942 4.162568 3.366379 3.785562 4.706365 6.476111 6.750141 7.219392 7.714501 5.232129 4.946240 5.748774 5.931982 0.000000 4.529876 3.624124 3.965386 4.445624 2.341092 2.494487 4.113359 4.904109 3.463904 3.389016 5.897820 7.774145 8.021489 8.531374 8.986322 6.485678 6.151406 6.941058 7.028896 1.417445 0.000000 5.265396 4.378055 4.488354 5.286555 3.229397 3.550265 4.623573 5.816474 4.262082 4.126180 6.545656 8.259694 8.656871 8.918765 9.656689 6.953344 6.481410 7.672687 7.864938 2.025786 1.095968 0.000000 4.348434 3.919573 4.406909 4.716516 2.681348 2.634037 3.833252 4.540008 2.676454 2.370101 5.848551 7.842524 8.049300 8.641893 9.021328 6.517937 6.191184 6.901067 6.932896 2.080039 1.101408 1.800121 0.000000 5.157827 4.003107 4.461705 4.625505 2.642294 2.445661 4.984154 5.329995 4.075211 3.879571 6.514308 8.437047 8.557335 9.237942 9.460891 7.210504 6.980317 7.428658 7.403620 2.080355 1.102751 1.791405 1.800840 0.000000 2.306088 3.322054 3.684355 4.135179 3.085578 3.488058 1.288312 2.845931 1.478691 2.384291 3.681063 5.582843 5.887170 6.366292 6.902852 4.248299 3.913749 4.849122 5.062198 3.104059 3.511682 4.043615 2.940808 4.404556 0.000000 3.349196 4.203078 4.413593 5.110260 3.805447 4.230698 2.087590 3.938810 2.187900 2.615622 4.604765 6.314884 6.773046 6.987406 7.813836 4.961328 4.439004 5.831606 6.115060 3.452671 3.581831 3.847352 2.940362 4.582976 1.104445 0.000000 2.310675 3.315344 4.221107 3.483732 3.176407 2.906900 2.848904 1.288703 1.478276 2.386551 3.689848 5.896205 5.609394 6.907410 6.401251 4.846158 5.039905 4.278748 3.964200 4.017293 4.388470 5.331124 3.793928 4.784782 2.495140 3.463788 0.000000 3.354496 4.194840 5.180122 4.186941 3.934130 3.387832 3.941251 2.089571 2.187636 2.619758 4.616451 6.789414 6.351140 7.826087 7.035120 5.832789 6.095486 4.998870 4.497898 4.815880 4.983618 5.976162 4.313253 5.203073 3.463662 4.319474 1.104355 0.000000 C9H12BN4O2(2) 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 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.4701,.3362,.0109;-.1569,-1.3005,-.9947;.2899,-2.1021,-.3985;.3279,-1.082,-1.9492;-1.5435,-1.2543,-.9957;-2.1107,-.6596,-1.7215;-.1486,.1687,1.3276;.1223,1.4174,-.9184;-1.9799,1.4288,.3185;-3.1812,1.7376,.3479;2.0356,.0596,.0565;4.0565,-.6219,.7366;4.2168,.03,-.4472;4.7839,-1.0948,1.3884;5.1107,.2358,-1.0269;2.7058,-.5882,1.0161;2.2151,-.9255,1.8405;2.9563,.4335,-.8395;2.6913,.9958,-1.6435;-2.2394,-1.9046,-.0736;-3.6218,-1.6068,.0225;-4.0359,-2.2752,.786;-3.7745,-.5568,.3179;-4.1286,-1.7979,-.9381;-1.3336,.6676,1.4091;-1.9397,.5597,2.326;-1.0705,1.8777,-.757;-1.4831,2.6561,-1.4229; 1.0790103 0.3433530 0.3090891 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -743.661562684910 -743.661562685 1 0.7846 7.364168308864e+02 -3.892608330910e+03 1.332379241716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676506 LenY= 1572586065 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7846 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8436 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.99D-14 1.15D-09 XBig12= 2.23D+02 6.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.99D-14 1.15D-09 XBig12= 4.33D+01 1.13D+00. 84 vectors produced by pass 2 Test12= 2.99D-14 1.15D-09 XBig12= 2.78D+00 3.80D-01. 84 vectors produced by pass 3 Test12= 2.99D-14 1.15D-09 XBig12= 9.91D-02 7.69D-02. 84 vectors produced by pass 4 Test12= 2.99D-14 1.15D-09 XBig12= 1.26D-03 4.57D-03. 84 vectors produced by pass 5 Test12= 2.99D-14 1.15D-09 XBig12= 1.39D-05 4.19D-04. 84 vectors produced by pass 6 Test12= 2.99D-14 1.15D-09 XBig12= 1.40D-07 2.86D-05. 64 vectors produced by pass 7 Test12= 2.99D-14 1.15D-09 XBig12= 1.43D-09 3.95D-06. 20 vectors produced by pass 8 Test12= 2.99D-14 1.15D-09 XBig12= 1.23D-11 3.79D-07. 3 vectors produced by pass 9 Test12= 2.99D-14 1.15D-09 XBig12= 9.58D-14 2.30D-08. 1 vectors produced by pass 10 Test12= 2.99D-14 1.15D-09 XBig12= 9.11D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 676 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.21 Bohr**3. 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1.095 0.503 0.726546e-81 -81.138737 -186.828846 0.486153e+20 19.686773 45.330471 0.111111e-95 -95.954243 -220.942810 1 0.542301e+01 0.734241 1.690651 2 0.368559e+01 0.566508 1.304432 3 0.304782e+01 0.483990 1.114428 4 0.213682e+01 0.329769 0.759321 5 0.200303e+01 0.301687 0.694661 6 0.140888e+01 0.148873 0.342792 7 0.137990e+01 0.139848 0.322012 8 0.102702e+01 0.011580 0.026664 9 0.905206e+00 -0.043253 -0.099593 10 0.894507e+00 -0.048416 -0.111482 11 0.676659e+00 -0.169630 -0.390588 12 0.587906e+00 -0.230692 -0.531188 13 0.565981e+00 -0.247198 -0.569195 14 0.519755e+00 -0.284202 -0.654398 15 0.471471e+00 -0.326545 -0.751898 16 0.396544e+00 -0.401709 -0.924969 17 0.357632e+00 -0.446564 -1.028251 18 0.348610e+00 -0.457660 -1.053802 19 0.296144e+00 -0.528498 -1.216911 20 0.269473e+00 -0.569485 -1.311287 0.743476e+05 4.871267 11.216507 1 0.594601e+01 0.774226 1.782721 2 0.421936e+01 0.625246 1.439682 3 0.358856e+01 0.554921 1.277752 4 0.269454e+01 0.430485 0.991229 5 0.256449e+01 0.409001 0.941761 6 0.199497e+01 0.299936 0.690628 7 0.196770e+01 0.293958 0.676863 8 0.164227e+01 0.215444 0.496078 9 0.153412e+01 0.185858 0.427955 10 0.152476e+01 0.183203 0.421840 11 0.134135e+01 0.127542 0.293676 12 0.127177e+01 0.104410 0.240412 13 0.125520e+01 0.098715 0.227299 14 0.122121e+01 0.086791 0.199843 15 0.118723e+01 0.074535 0.171623 16 0.113816e+01 0.056203 0.129412 17 0.111474e+01 0.047172 0.108618 18 0.110953e+01 0.045140 0.103938 19 0.108112e+01 0.033874 0.077998 20 0.106799e+01 0.028568 0.065781 0.200000e+01 0.301030 0.693147 0.127477e+09 8.105433 18.663450 0.256474e+07 6.409043 14.757367 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3202 -3.8571 -1.1970 9.2485 -68.1588 -98.8193 -87.7317 8.2477 2.8013 -3.7500 16.7445 -13.9160 -2.8285 8.2477 2.8013 -3.7500 127.1267 -9.1471 0.6735 11.1823 -55.2578 -9.0033 13.5719 -5.9479 4.3699 -12.7986 -2901.6447 -908.8873 -484.6622 164.0215 0.8798 21.8076 -19.7044 0.3424 -19.2945 -745.8890 -560.3955 -226.5633 -77.1510 11.6046 -4.2749 (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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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) 0 2-A -743.6615627 0.78464 0. 0.750477 1.452E-9 3.213E-6 0.2192013 0.23366 -743.4279027 -743.4269585 -743.4851617 12.5337736,-10.3570124,-2.1767612,5.9590664,2.1022694,-2.9076949 C01 [X(C9H12B1N4O2)] 3.2628289 -1.532458 -0.4953218 0.6415265 0.249209 0.1508798 0.1360979 0.2077228 -0.0190916 0.1338599 0.0161252 0.2378614 -0.6926384 0.245896 0.2151211 -0.1598329 0.1180562 0.1061071 -0.1085858 0.0967415 -0.0081066 0.0705776 0.063051 0.0197087 0.1328462 -0.0188036 0.030686 0.0495541 0.0179385 0.028724 0.05528 0.055393 0.0464201 0.0895186 0.008527 -0.0111308 0.0948938 -0.0029761 -0.0173194 0.9919447 0.0525031 -0.2619137 0.484671 0.7051881 -0.1293653 -0.7011757 -1.0514864 -0.0450188 -0.0028212 0.0458947 -0.0364281 0.0120615 0.0429129 0.0572362 0.0207096 0.043309 0.039511 -0.683439 -0.2044036 -0.4478734 -0.0121425 -0.2949396 0.1548645 -0.0127349 -0.0242755 -0.4765718 -0.7419622 -0.5482832 0.0905115 0.0192082 -0.3485489 0.0078657 -0.0494273 0.1202001 -0.4194199 1.2291146 -0.9528986 -0.3349157 -0.2863165 0.372408 0.2783192 0.0036969 0.2207629 -0.0575718 -1.4580123 1.0327732 0.4040434 0.2729751 -0.6970128 -0.1268837 0.0408424 -0.0790054 -0.3637038 1.0031636 -0.177243 -0.0291861 -0.2794197 0.3061707 -0.0459001 -0.0777283 -0.0379813 0.2994583 -0.0001235 0.097129 -0.1767653 -0.0440207 -0.0495056 -0.0588101 0.029759 -0.1035055 0.0449179 -0.0457301 -0.0928194 0.1554868 0.0257969 -0.0436892 -0.1209229 -0.0753251 -0.0720389 0.0687406 0.0759668 0.014404 -0.0012288 0.0231664 0.1486053 0.0369634 0.0022397 0.0357101 0.1118786 0.0725235 0.0082894 0.0103909 0.0163702 0.1515311 0.0341528 0.0157029 0.0335527 0.1127978 -0.4267566 -0.0657915 0.1416327 0.2497352 -0.3072069 0.1185663 -0.2473505 0.1816175 -0.3741193 0.2844733 0.0164835 0.0040117 -0.0350291 0.285181 -0.0470499 0.0026308 -0.0345793 0.3258386 -0.4538644 0.0928149 -0.1057101 -0.0845083 -0.2246331 0.1255493 0.3549091 0.0465039 -0.4192489 0.2816589 0.0258242 -0.0089824 -0.0061907 0.2793195 -0.0322501 -0.0495349 -0.034497 0.331086 -1.3692306 -0.9039223 -0.1020945 -0.5264877 -0.9917096 0.0180534 0.7605284 0.9468445 -0.1550723 1.0137006 0.5095731 0.0762256 0.0110867 0.1185585 -0.0277398 -0.0079298 -0.0296174 0.2875546 -0.0103218 -0.0484863 0.007268 -0.0770619 0.0134671 0.0769587 0.0723984 0.0929676 0.0070077 0.005303 -0.095612 -0.0224364 0.1283407 0.0467952 -0.0325135 -0.0097881 -0.0082678 0.0421723 -0.0781248 -0.0685341 -0.0105729 -0.0117664 0.0731354 -0.0233277 -0.1432362 -0.0792187 -0.1076573 0.1779975 0.0998038 0.2055547 0.1063786 -0.2502485 -0.3253201 -0.4097845 0.277803 0.5682274 -0.0608458 0.0123483 0.1415253 -0.0147362 0.053983 0.0211308 0.1077558 -0.0030689 -0.1114764 0.1332346 0.4291324 -0.0672984 -0.2362099 0.3855747 -0.160906 0.2635786 -0.6896953 0.073654 -0.0125944 0.1074714 -0.0633747 0.0654692 -0.0908387 0.0947584 -0.0604581 0.120137 -0.0241438 211.4861989|-13.70185|137.6449979|-6.7536628|-0.4679041|119.4896891 -0.000004142 -0.000007381 -0.000003146 -0.000010197 0.000006647 0.000002849 -0.000000824 0.000001933 -0.000000187 -0.000001803 -0.000000769 0.000000082 0.000009108 -0.000000692 0.000012375 0.000000598 0.000000259 -0.000000178 0.000004908 0.000000450 -0.000003380 0.000004883 -0.000003178 0.000001306 0.000005507 -0.000001461 -0.000001430 -0.000004438 0.000003170 -0.000000009 -0.000004079 0.000000376 0.000000709 0.000000123 -0.000001764 -0.000000329 0.000000288 -0.000002358 0.000000319 -0.000000436 -0.000001540 0.000000600 0.000000243 -0.000001957 0.000000470 -0.000000361 -0.000000752 0.000001770 -0.000000213 -0.000001163 -0.000000027 0.000000295 -0.000000712 -0.000000338 0.000000693 -0.000001586 -0.000000007 0.000006345 0.000002761 -0.000009676 -0.000004059 0.000002306 0.000000286 -0.000000349 0.000001968 0.000000120 0.000000786 0.000001876 -0.000000857 -0.000000418 0.000000817 0.000000395 -0.000001902 0.000002813 -0.000003138 -0.000000069 0.000000583 -0.000000343 -0.000001603 -0.000000798 0.000002431 0.000001117 0.000000154 -0.000000667 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.469,.3356,.0158;-.1704,-1.2856,-1.007;.2726,-2.0968,-.421;.3138,-1.0594,-1.96;-1.5566,-1.2308,-1.0045;-2.1217,-.6244,-1.7223;-.1479,.1569,1.3319;.126,1.4294,-.9004;-1.9734,1.4398,.3412;-3.1727,1.7558,.3767;2.0328,.0486,.0548;4.0509,-.6532,.7227;4.2127,.0112,-.4539;4.7766,-1.138,1.3675;5.1067,.218,-1.0333;2.701,-.6142,1.0055;2.21,-.9578,1.8271;2.954,.427,-.8389;2.6908,1,-1.6359;-2.2546,-1.8872,-.0883;-3.635,-1.5819,.0142;-4.0516,-2.2564,.771;-3.7805,-.5344,.3218;-4.145,-1.7588,-.9474;-1.3296,.6622,1.4216;-1.9345,.5477,2.3385;-1.0636,1.8952,-.7312;-1.4726,2.6838,-1.3873; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C9H12BN4O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.469,.3356,.0158;-.1704,-1.2856,-1.007;.2726,-2.0968,-.421;.3138,-1.0594,-1.96;-1.5566,-1.2308,-1.0045;-2.1217,-.6244,-1.7223;-.1479,.1569,1.3318;.126,1.4294,-.9004;-1.9734,1.4398,.3412;-3.1727,1.7558,.3767;2.0328,.0486,.0548;4.0509,-.6532,.7227;4.2127,.0112,-.454;4.7766,-1.138,1.3675;5.1067,.218,-1.0333;2.701,-.6142,1.0055;2.21,-.9578,1.8271;2.954,.427,-.8389;2.6908,1,-1.6359;-2.2546,-1.8872,-.0883;-3.635,-1.5819,.0142;-4.0516,-2.2564,.771;-3.7805,-.5344,.3218;-4.145,-1.7588,-.9474;-1.3296,.6622,1.4216;-1.9345,.5477,2.3385;-1.0636,1.8952,-.7312;-1.4726,2.6838,-1.3873; chk=19_TS_OMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_TS_OMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 756 A 664 A 664 1020 756 58 57 1080.1717189072 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0210232842 0.000000 2.020691 0.000000 2.479047 1.094397 0.000000 2.423538 1.092606 1.856470 0.000000 2.756357 1.387320 2.106347 2.107333 0.000000 3.264020 2.180893 3.097430 2.485393 1.096452 0.000000 1.464430 2.748052 2.885933 3.539596 3.060820 3.719372 0.000000 1.467485 2.733237 3.561649 2.711420 3.149400 3.153665 2.584043 0.000000 2.700138 3.535038 4.258317 4.095421 3.019340 2.922408 2.441261 2.439160 0.000000 3.925501 4.492088 5.229652 5.053806 3.665912 3.342974 3.552204 3.552406 1.240734 0.000000 1.590363 2.785984 2.815542 2.870887 3.955100 4.568410 2.529424 2.540598 4.250548 5.487750 0.000000 3.782462 4.605534 4.203216 4.618169 5.895823 6.639184 4.319386 4.730295 6.388918 7.622539 2.238574 0.000000 3.786983 4.604287 4.468671 4.314631 5.927147 6.491313 4.714382 4.348729 6.398560 7.634030 2.238831 1.360890 0.000000 4.749108 5.489369 4.940033 5.567334 6.763507 7.576071 5.092073 5.776035 7.298057 8.517501 3.264931 1.085136 2.226232 0.000000 4.756290 5.487166 5.394519 5.046005 6.819041 7.309804 5.762654 5.127555 7.315047 8.538239 3.265181 2.226415 1.085134 2.776858 0.000000 2.619815 3.570142 3.182727 3.832897 4.748418 5.540656 2.969410 3.799911 5.148847 6.364976 1.337802 1.379746 2.192386 2.171090 3.261371 0.000000 2.825715 3.715611 3.178732 4.236485 4.720116 5.610003 2.654716 4.181015 5.045535 6.200055 2.045806 2.168295 3.186412 2.613723 4.237347 1.016932 0.000000 2.629413 3.566940 3.705894 3.230602 4.808448 5.258131 3.795601 3.000955 5.166969 6.385905 1.338058 2.192784 1.380392 3.261752 2.171548 2.133044 3.094929 0.000000 2.847070 3.715674 4.112638 3.161716 4.839001 5.079978 4.192424 2.702441 5.084994 6.245214 2.048543 3.185194 2.165845 4.235750 2.609817 3.095609 4.007049 1.016282 0.000000 3.517066 2.355823 2.557681 3.284078 1.325671 2.069322 3.260942 4.162568 3.366379 3.785562 4.706365 6.476111 6.750141 7.219392 7.714501 5.232129 4.946240 5.748774 5.931982 0.000000 4.529876 3.624124 3.965386 4.445624 2.341092 2.494487 4.113359 4.904109 3.463904 3.389016 5.897820 7.774145 8.021489 8.531374 8.986322 6.485678 6.151406 6.941058 7.028896 1.417445 0.000000 5.265396 4.378055 4.488354 5.286555 3.229397 3.550265 4.623573 5.816474 4.262082 4.126180 6.545656 8.259694 8.656871 8.918765 9.656689 6.953344 6.481410 7.672687 7.864938 2.025786 1.095968 0.000000 4.348434 3.919573 4.406909 4.716516 2.681348 2.634037 3.833252 4.540008 2.676454 2.370101 5.848551 7.842524 8.049300 8.641893 9.021328 6.517937 6.191184 6.901067 6.932896 2.080039 1.101408 1.800121 0.000000 5.157827 4.003107 4.461705 4.625505 2.642294 2.445661 4.984154 5.329995 4.075211 3.879571 6.514308 8.437047 8.557335 9.237942 9.460891 7.210504 6.980317 7.428658 7.403620 2.080355 1.102751 1.791405 1.800840 0.000000 2.306088 3.322054 3.684355 4.135179 3.085578 3.488058 1.288312 2.845931 1.478691 2.384291 3.681063 5.582843 5.887170 6.366292 6.902852 4.248299 3.913749 4.849122 5.062198 3.104059 3.511682 4.043615 2.940808 4.404556 0.000000 3.349196 4.203078 4.413593 5.110260 3.805447 4.230698 2.087590 3.938810 2.187900 2.615622 4.604765 6.314884 6.773046 6.987406 7.813836 4.961328 4.439004 5.831606 6.115060 3.452671 3.581831 3.847352 2.940362 4.582976 1.104445 0.000000 2.310675 3.315344 4.221107 3.483732 3.176407 2.906900 2.848904 1.288703 1.478276 2.386551 3.689848 5.896205 5.609394 6.907410 6.401251 4.846158 5.039905 4.278748 3.964200 4.017293 4.388470 5.331124 3.793928 4.784782 2.495140 3.463788 0.000000 3.354496 4.194840 5.180122 4.186941 3.934130 3.387832 3.941251 2.089571 2.187636 2.619758 4.616451 6.789414 6.351140 7.826087 7.035120 5.832789 6.095486 4.998870 4.497898 4.815880 4.983618 5.976162 4.313253 5.203073 3.463662 4.319474 1.104355 0.000000 C9H12BN4O2(2) 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 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.4701,.3362,.0109;-.1569,-1.3005,-.9947;.2899,-2.1021,-.3985;.3279,-1.082,-1.9492;-1.5435,-1.2543,-.9957;-2.1107,-.6596,-1.7215;-.1486,.1687,1.3276;.1223,1.4174,-.9184;-1.9799,1.4288,.3185;-3.1812,1.7376,.3479;2.0356,.0596,.0565;4.0565,-.6219,.7366;4.2168,.03,-.4472;4.7839,-1.0948,1.3884;5.1107,.2358,-1.0269;2.7058,-.5882,1.0161;2.2151,-.9255,1.8405;2.9563,.4335,-.8395;2.6913,.9958,-1.6435;-2.2394,-1.9046,-.0736;-3.6218,-1.6068,.0225;-4.0359,-2.2752,.786;-3.7745,-.5568,.3179;-4.1286,-1.7979,-.9381;-1.3336,.6676,1.4091;-1.9397,.5597,2.326;-1.0705,1.8777,-.757;-1.4831,2.6561,-1.4229; 1.0790103 0.3433530 0.3090891 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 750 750 750 750 750 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -744.092970131668 -744.283400355596 -0.190430223928 -744.480856841340 -0.197456485744 -744.481173292520 -0.000316451180 -744.481235218168 -0.000061925647 -744.481253379759 -0.000018161591 -744.481256811487 -0.000003431728 -744.481258613081 -0.000001801594 -744.481259686736 -0.000001073655 -744.481260146068 -0.000000459332 -744.481260274725 -0.000000128657 -744.481260321186 -0.000000046461 -744.481260330881 -0.000000009695 -744.481260333371 -0.000000002489 -744.481260333870 -0.000000000499 -744.481260333981 -0.000000000111 -744.481260333992 -0.000000000011 -744.481260333994 -0.000000000002 -744.481260333990 0.000000000005 -744.481260334 19 0.7827 7.407964810646e+02 -3.898300417205e+03 1.332871980183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571704730 LenY= 1571132438 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7827 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 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.02756 -0.01557 0.00234 0.00417 0.01993 -0.00541 -0.00603 -0.00246 -0.01541 0.03728 -0.01432 -0.00082 -0.00071 -0.00009 -0.00010 0.00300 -0.00037 0.00292 -0.00036 0.02180 -0.00256 -0.00016 0.00139 0.00114 0.00016 -0.00164 -0.00064 -0.00145 39.53479 -17.50401 10.47031 18.61961 22.40414 -24.16607 -1.94916 -0.79535 -17.32778 -22.60114 -16.09812 -0.92245 -0.79781 -0.38531 -0.45174 0.96837 -1.65298 0.94485 -1.60350 -13.21325 -2.87481 -0.71198 6.19738 5.08279 0.17503 -7.32656 -0.71748 -6.46974 14.10700 -6.24587 3.73607 6.64394 7.99435 -8.62306 -0.69551 -0.28380 -6.18298 -8.06465 -5.74421 -0.32915 -0.28468 -0.13749 -0.16119 0.34554 -0.58982 0.33714 -0.57217 -4.71482 -1.02580 -0.25405 2.21138 1.81367 0.06246 -2.61430 -0.25602 -2.30857 13.18739 -5.83871 3.49252 6.21083 7.47322 -8.06093 -0.65017 -0.26530 -5.77993 -7.53893 -5.36976 -0.30770 -0.26612 -0.12852 -0.15069 0.32301 -0.55137 0.31517 -0.53487 -4.40746 -0.95893 -0.23749 2.06722 1.69544 0.05838 -2.44388 -0.23933 -2.15807 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 -0.023162 0.062714 0.008192 0.008012 -0.205008 -0.016391 -0.006406 -0.022867 -0.000986 -0.530420 -0.000097 -0.000672 -0.001193 0.000731 0.001092 -0.023287 0.000383 -0.022440 0.000408 -0.227656 0.008172 0.002763 0.002916 0.005188 -0.031678 -0.005330 -0.029388 -0.005776 0.033701 -0.063123 -0.003486 -0.001984 0.177849 0.011733 0.007908 0.038778 0.021496 0.698650 -0.001150 0.002056 0.002530 -0.000373 -0.000622 0.033346 -0.000895 0.029375 -0.001286 0.204921 -0.002173 -0.000809 0.002919 -0.001589 0.063881 -0.003270 0.022258 0.003392 -0.010539 0.000408 -0.004706 -0.006029 0.027159 0.004658 -0.001502 -0.015910 -0.020510 -0.168230 0.001247 -0.001385 -0.001337 -0.000358 -0.000470 -0.010060 0.000511 -0.006936 0.000878 0.022735 -0.005999 -0.001955 -0.005835 -0.003599 -0.032203 0.008600 0.007130 0.002384 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 0.030571 -0.039346 -0.001159 -0.003337 0.026137 -0.013727 0.032927 0.061131 0.006589 0.280776 0.000051 0.000460 0.000742 -0.000574 0.000152 0.007637 -0.000236 0.006868 -0.000264 0.069964 0.000374 0.002641 0.001217 0.001864 0.055844 0.002337 0.034129 -0.000128 0.018378 -0.026064 -0.002640 -0.000201 0.023914 0.017536 0.036536 0.036791 0.006887 0.157355 -0.000305 0.000776 0.000390 0.000692 -0.000691 0.005469 -0.000262 0.003728 -0.000478 0.058537 -0.001742 -0.003192 -0.002746 0.001204 0.023315 -0.004138 0.027750 0.001430 0.040300 -0.078589 0.002962 0.002866 0.294211 -0.000704 0.046970 0.075472 0.028773 0.723598 -0.002023 0.002500 0.003545 -0.000251 0.000029 0.032957 -0.001579 0.034131 -0.001301 0.358101 -0.000990 -0.000836 0.000601 0.000649 0.047576 -0.001438 0.057086 -0.006259 0.9306 -0.2526 -0.2647 0.0924 -0.5377 0.8381 0.3541 0.8044 0.477 -0.0367 -0.0344 0.0711 -6.281 -5.884 12.166 -2.241 -2.1 4.341 -2.095 -1.963 4.058 1 B 11 0.2404 0.805 0.5423 -0.0174 -0.555 0.8316 0.9705 -0.2094 -0.1195 -0.1278 0.0534 0.0744 -17.151 7.166 9.985 -6.12 2.557 3.563 -5.721 2.39 3.331 2 C 13 0.091 -0.5993 0.7953 0.243 0.7879 0.5659 0.9658 -0.1417 -0.2173 -0.0072 -0.0017 0.009 -3.863 -0.915 4.778 -1.378 -0.327 1.705 -1.289 -0.305 1.594 3 H 1 -0.0941 -0.4934 0.8647 0.2978 0.8148 0.4974 0.95 -0.3043 -0.0703 -0.0076 -0.0015 0.0091 -4.077 -0.776 4.853 -1.455 -0.277 1.732 -1.36 -0.259 1.619 4 H 1 0.9243 0.1898 -0.3311 0.3773 -0.585 0.7179 0.0575 0.7885 0.6124 -0.2082 -0.2 0.4082 -27.94 -26.843 54.782 -9.97 -9.578 19.548 -9.32 -8.954 18.273 5 C 13 0.8579 0.2771 -0.4326 0.1553 0.6628 0.7325 -0.4897 0.6956 -0.5256 -0.0297 0.0077 0.0219 -15.829 4.129 11.7 -5.648 1.473 4.175 -5.28 1.377 3.903 6 H 1 -0.323 -0.5035 0.8014 0.8038 -0.5929 -0.0485 0.4995 0.6285 0.5962 -0.0457 -0.0329 0.0786 -1.764 -1.269 3.033 -0.629 -0.453 1.082 -0.588 -0.423 1.012 7 N 14 0.2906 -0.649 0.7031 0.8537 -0.1559 -0.4968 0.4321 0.7447 0.5087 -0.0704 -0.0554 0.1258 -2.714 -2.138 4.852 -0.968 -0.763 1.731 -0.905 -0.713 1.619 8 N 14 -0.0943 -0.4404 0.8928 0.9699 -0.2429 -0.0174 0.2245 0.8643 0.45 -0.0354 -0.0028 0.0382 -4.754 -0.37 5.125 -1.696 -0.132 1.829 -1.586 -0.124 1.709 9 C 13 0.9763 -0.2162 0.0066 -0.1104 -0.4716 0.8749 0.186 0.8549 0.4843 -0.5915 -0.5781 1.1696 42.802 41.831 -84.634 15.273 14.926 -30.199 14.277 13.953 -28.231 10 O 17 0.0488 0.8663 0.4972 0.9923 -0.0989 0.0749 -0.1141 -0.4897 0.8644 -0.0023 -1.0E-4 0.0024 -0.31 -0.017 0.327 -0.111 -0.006 0.117 -0.103 -0.006 0.109 11 C 13 -0.2255 -0.4283 0.875 0.9571 -0.2652 0.1168 0.1821 0.8638 0.4697 -0.0028 -7.0E-4 0.0035 -0.377 -0.095 0.471 -0.134 -0.034 0.168 -0.126 -0.032 0.157 12 C 13 0.0199 -0.5122 0.8587 0.99 -0.1097 -0.0884 0.1395 0.8519 0.5049 -0.0034 -0.0013 0.0048 -0.462 -0.176 0.638 -0.165 -0.063 0.228 -0.154 -0.059 0.213 13 C 13 -0.4971 -0.232 0.8361 0.199 0.9074 0.3701 0.8445 -0.3504 0.4049 -7.0E-4 -6.0E-4 0.0013 -0.373 -0.321 0.694 -0.133 -0.114 0.248 -0.125 -0.107 0.232 14 H 1 0.3381 -0.4824 0.8081 0.1156 0.8734 0.4731 0.934 0.0665 -0.3511 -8.0E-4 -6.0E-4 0.0014 -0.414 -0.313 0.727 -0.148 -0.112 0.259 -0.138 -0.104 0.243 15 H 1 -0.2984 -0.4216 0.8563 0.9465 -0.2458 0.2089 0.1224 0.8728 0.4724 -0.0282 -0.0241 0.0523 -1.087 -0.928 2.015 -0.388 -0.331 0.719 -0.363 -0.31 0.672 16 N 14 0.1434 0.8279 0.5422 0.9864 -0.1643 -0.0099 -0.0809 -0.5362 0.8402 -0.002 4.0E-4 0.0015 -1.051 0.227 0.824 -0.375 0.081 0.294 -0.351 0.076 0.275 17 H 1 0.0801 -0.5202 0.8503 0.9911 -0.0492 -0.1235 0.1061 0.8526 0.5117 -0.0275 -0.0232 0.0507 -1.059 -0.897 1.956 -0.378 -0.32 0.698 -0.353 -0.299 0.652 18 N 14 0.1842 0.8826 0.4326 0.9434 -0.2822 0.1742 -0.2758 -0.376 0.8846 -0.002 4.0E-4 0.0016 -1.056 0.213 0.843 -0.377 0.076 0.301 -0.352 0.071 0.281 19 H 1 -0.1847 -0.5851 0.7897 0.9748 -0.2114 0.0713 0.1252 0.7829 0.6094 -0.2563 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4.79272 4.79444 4.81644 4.82387 4.85594 4.86701 4.87697 4.89030 4.90152 4.90682 4.92143 4.93592 4.95391 4.96529 4.98176 4.99565 5.00724 5.01707 5.02397 5.02824 5.04389 5.05496 5.06390 5.08675 5.11209 5.12939 5.15594 5.15804 5.17197 5.17430 5.18863 5.19666 5.21182 5.23749 5.25206 5.26513 5.27004 5.29829 5.30305 5.31849 5.32193 5.33655 5.34889 5.39274 5.39404 5.39794 5.41084 5.41955 5.42630 5.45037 5.45376 5.47144 5.48042 5.48814 5.50016 5.53358 5.54356 5.54598 5.55891 5.57499 5.59353 5.60408 5.63190 5.63551 5.64976 5.67622 5.69446 5.72865 5.73919 5.74336 5.74641 5.76883 5.77973 5.78422 5.79082 5.79367 5.80871 5.84544 5.89834 5.90074 5.95856 5.96621 6.06824 6.11217 6.15336 6.16014 6.17558 6.25433 6.27258 6.32385 6.50424 6.53362 6.57928 6.59199 6.74016 6.76668 6.82416 6.85346 6.88346 6.88729 6.94942 7.00903 7.01139 7.07940 7.22386 7.26865 7.38000 7.54171 15.93610 22.98864 23.27390 23.32708 23.35133 23.56750 23.57197 23.61947 23.67807 23.70763 32.61184 32.69467 33.02996 33.03576 44.19104 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(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)|(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)|(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)|(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)|(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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-NODO02 BPR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-744.4812603 S2=0.782727 S2-1=0. S2A=0.750434 RMSD=4.038e-09 Dipole=3.3132961,-1.5919924,-0.4911433 Quadrupole=12.247563,-10.2341448,-2.0134182,6.1809219,2.0369588,-3.0751454 PG=C01[X(C9H12B1N4O2)] 0 0.4689989599 0.335556832 0.0157717245 0 -0.1704080021 -1.2856310808 -1.0070196854 0 0.2726371383 -2.0967979143 -0.4209955681 0 0.3137727836 -1.0593604977 -1.9599927235 0 -1.5566407845 -1.2307743045 -1.0044708404 0 -2.1216826737 -0.6243722338 -1.7222527778 0 -0.1479151307 0.1569267215 1.3318501071 0 0.1260419015 1.4293898567 -0.900428072 0 -1.9734418794 1.4397960974 0.3411672641 0 -3.1727405774 1.755771495 0.376716326 0 2.032775385 0.0486167475 0.0548049786 0 4.05086295 -0.6531661068 0.7226642542 0 4.2127140578 0.0112166766 -0.4539496379 0 4.7766367984 -1.1379573673 1.3674504125 0 5.1066658869 0.2179607612 -1.0332798532 0 2.7009803141 -0.6142380644 1.005510035 0 2.209958681 -0.9578333489 1.8270879395 0 2.953963747 0.4269944341 -0.8388626946 0 2.6908011672 1.0000373395 -1.6358549183 0 -2.2546438193 -1.8872081317 -0.0883431465 0 -3.6350212137 -1.5819405359 0.0142185854 0 -4.0515966035 -2.2563998094 0.7709982231 0 -3.780511207 -0.5344210864 0.3218478109 0 -4.1449994351 -1.7588461386 -0.9473871753 0 -1.3296015369 0.6622080046 1.4216087935 0 -1.934507633 0.5476777418 2.3385441991 0 -1.0635540572 1.8952067115 -0.7312163506 0 -1.4726432173 2.683788201 -1.3872532099