Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 87 88 450 (5D, 7F) def2SVP 129 129 C1[X(C19H20BN4O)] C1[X(C19H20BN4O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 311.0404999999999 0 2 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;38,34,41,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.2,19.2,21.1;1.3/rA:45nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHC3HHCHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s33;s41;s41;s41;s3;/rC:-3.0273,.338,-.1778;-4.2292,.5467,-.1852;-.0317,-.1777,-.1727;1.987,.392,-1.6206;1.8398,-1.7639,-.7396;3.202,.0972,-2.2075;1.5439,1.3852,-1.6695;3.0488,-2.1084,-1.3155;1.2348,-2.4637,-.1595;3.7583,-1.1774,-2.0728;3.7075,.8802,-2.7743;3.4285,-3.119,-1.1579;4.7153,-1.4296,-2.532;1.2833,-.5271,-.9009;-2.4953,-1.0371,.0191;-2.0621,1.4592,-.3399;-.6617,1.269,-.3964;-1.1132,-1.3391,.0079;-2.5983,2.7484,-.4377;-1.749,3.8318,-.5855;-.3786,3.5674,-.6331;.1408,2.3522,-.541;-3.6838,2.8594,-.3931;-2.1246,4.8533,-.6629;.3358,4.3915,-.7493;-1.6162,-3.5699,.4387;-2.9949,-3.3509,.4475;-3.4318,-2.0541,.2363;-.7208,-2.6149,.2362;-4.491,-1.788,.2346;-1.2192,-4.5773,.6123;-3.6909,-4.1729,.6223;2.3878,.599,2.4727;3.5274,.0097,1.8127;4.4559,.473,2.1807;3.5726,-1.0667,2.0278;3.4958,.1409,.7122;1.2197,-.1301,2.5346;1.3452,-1.2098,2.6641;.4282,.3177,3.1446;2.2496,2.026,2.2814;1.4865,2.4228,2.9667;3.2037,2.5272,2.5022;1.9391,2.2716,1.2459;.4451,-.0919,1.1487; /usr/local/CompChem/Gaussian/g16/g16 Output=17_TS_TMA.log chk=17_TS_TMA.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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 2 0 1 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 34 38 38 38 41 41 41 2 15 16 14 17 18 45 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 38 41 35 36 37 39 40 45 42 43 44 1.2199 1.4875 1.4883 1.5431 1.5937 1.5972 1.4074 1.3811 1.0887 1.3631 1.3827 1.092 1.3658 1.3972 1.0908 1.3942 1.091 1.091 1.4148 1.3995 1.4144 1.3998 1.3558 1.3542 1.3845 1.0921 1.3965 1.0911 1.3248 1.0968 1.396 1.3247 1.0967 1.3846 1.0911 1.0921 1.4428 1.3783 1.4464 1.101 1.0986 1.1087 1.0946 1.0951 1.5882 1.0997 1.1001 1.1086 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 42 42 43 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 15 16 16 17 18 45 18 45 45 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 41 41 35 36 37 36 37 37 39 40 45 40 45 45 42 43 44 43 44 44 120.7535 120.6231 118.6131 118.4376 117.7523 99.6821 114.0965 102.1445 99.6411 122.2513 122.3221 115.388 123.0911 122.192 114.6667 120.2623 118.3784 121.3592 120.3181 118.3539 121.3276 117.3186 121.2992 121.3782 122.4387 119.7748 117.549 123.0716 116.9387 119.9865 123.0369 116.9385 120.0246 120.5221 120.4108 118.8744 120.4726 120.5281 118.8719 119.5515 118.134 122.3145 117.2211 121.9385 120.8404 123.7848 120.0349 116.18 120.5428 123.7436 120.0406 116.2147 117.2269 120.8488 121.9226 119.5508 118.1442 122.3048 120.6053 118.2861 114.708 116.5397 109.9533 110.0649 112.5309 108.1892 107.8232 108.1517 115.4644 114.914 111.1862 114.8548 100.536 97.1053 109.87 109.8819 111.6454 108.199 107.9282 109.2325 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|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 A81 A82 3 3 45 45 38 38 8 8 -1 -2 169.4628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4339 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2 2 16 16 2 2 15 15 17 17 18 18 45 45 14 14 18 18 45 45 14 14 17 17 45 45 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 38 38 38 41 41 41 34 34 34 41 41 41 34 34 34 38 38 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 38 38 38 38 38 38 38 38 38 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 33 39 40 33 39 40 33 39 40 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 35 36 37 35 36 37 39 40 45 39 40 45 42 43 44 42 43 44 178.6147 -2.0326 -2.5419 176.8108 -177.2142 2.7949 3.9408 -176.0501 6.4082 -179.3306 150.4649 -35.2739 -103.1703 71.0909 149.2691 -35.8321 3.9531 178.8518 -102.5405 72.3582 -148.2178 35.932 -2.6498 -178.5 105.3937 -70.4565 46.6704 -73.7946 168.5476 -74.5874 164.9477 47.2899 166.0482 45.5832 -72.0746 177.3873 -2.7178 -0.2463 179.6486 176.2026 1.8204 -1.5822 -175.9644 178.4101 -1.8212 1.1271 -179.1042 -176.799 -2.2609 5.7057 -179.7561 -0.9256 179.7891 179.1827 -0.1026 0.5011 179.7858 -179.2606 0.024 2.1192 178.0373 -177.2146 -1.2964 -178.9712 0.8791 0.4025 -179.7472 -4.7853 -179.7615 175.2053 0.2291 179.7986 -0.1747 -0.1926 179.8341 -175.2424 -0.2604 177.3213 1.4055 0.1778 -179.8422 -179.8501 0.1299 -0.2175 179.9877 179.8023 0.0075 0.2634 -179.9345 -0.2821 -179.8121 179.3121 -0.2179 -0.6351 179.7564 0.3702 -179.4737 179.8948 0.0509 -156.7495 -37.6614 83.0421 59.5295 178.6176 -60.6788 36.0235 173.289 -77.6665 179.0918 -43.6427 65.4018 -168.9262 -49.9901 71.3669 46.696 165.6321 -73.0109 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|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 475 A 450 A 765 475 2133.1683954298 45 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 38 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03971 0.00079 0.00156 0.00327 0.00431 0.00467 0.00649 0.00770 0.00952 0.00959 0.01519 0.01682 0.01711 0.01724 0.01785 0.01855 0.02009 0.02047 0.02070 0.02259 0.02309 0.02346 0.02411 0.02453 0.02630 0.02747 0.02756 0.02852 0.02904 0.02919 0.02925 0.02937 0.03001 0.03283 0.03565 0.03673 0.03966 0.03980 0.04622 0.05511 0.05955 0.05995 0.06150 0.06296 0.06443 0.09202 0.09550 0.10422 0.10506 0.10727 0.11090 0.11258 0.11526 0.11582 0.11623 0.12007 0.12898 0.12970 0.13236 0.13251 0.13456 0.13904 0.14935 0.15418 0.16022 0.16988 0.17091 0.17467 0.18505 0.18840 0.19050 0.19873 0.20237 0.20462 0.20683 0.21014 0.21055 0.21960 0.22023 0.22079 0.22676 0.23182 0.25312 0.26467 0.27612 0.29824 0.30135 0.31595 0.32691 0.34094 0.34378 0.34589 0.34798 0.34932 0.34974 0.35263 0.35565 0.36019 0.36180 0.36314 0.36631 0.36675 0.36729 0.36770 0.36845 0.36917 0.37120 0.38337 0.39097 0.39696 0.41294 0.42363 0.43530 0.44250 0.44888 0.45279 0.46186 0.47025 0.47293 0.48035 0.49162 0.50660 0.52342 0.52500 0.54370 0.56615 0.57175 0.65473 0.84986 4.015377614e-11 0.00000000e+00 Linear search 1 2 0.00026826 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.30488 2.81267 2.81674 2.96677 3.01040 3.02053 2.49873 2.61558 2.05657 2.55350 2.61897 2.05691 2.55972 2.63592 2.06061 2.62890 2.06082 2.06265 2.67065 2.64458 2.67162 2.64425 2.56072 2.55441 2.61796 2.06395 2.63878 2.06199 2.50620 2.07285 2.63940 2.50422 2.07279 2.61761 2.06206 2.06388 2.72318 2.60696 2.73331 2.08099 2.07697 2.09672 2.06742 2.06680 3.23545 2.07770 2.08025 2.09315 2.10765 2.10391 2.07157 2.04348 1.99666 1.75438 1.98407 1.82911 1.81261 2.13258 2.13052 2.01911 2.14227 2.12893 2.01037 2.08895 2.07409 2.12014 2.08910 2.07377 2.12030 2.05983 2.11107 2.11226 2.14716 2.06478 2.06866 2.14299 2.04854 2.09166 2.14476 2.04536 2.09303 2.09779 2.09903 2.08140 2.10117 2.09633 2.08357 2.08470 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0.01357 0.00332 3.13988 -3.13420 0.00236 -0.01486 3.13182 3.13171 -0.00480 0.01097 -3.13554 0.00577 -3.13172 3.13965 0.00216 -0.01617 3.13288 0.00658 -3.13752 -3.13916 -0.00008 -2.75154 -0.67412 1.43445 1.00092 3.07835 -1.09627 0.61336 3.05742 -1.38959 3.12870 -0.71043 1.12575 -2.99270 -0.91881 1.19602 0.75200 2.82590 -1.34246 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 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 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0.00007 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00006 0.00002 -0.00010 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00007 0.00001 0.00000 0.00001 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00005 -0.00009 -0.00008 -0.00009 2.30488 2.81267 2.81675 2.96674 3.01039 3.02052 2.49873 2.61558 2.05657 2.55351 2.61897 2.05689 2.55973 2.63593 2.06061 2.62891 2.06082 2.06265 2.67065 2.64458 2.67162 2.64424 2.56072 2.55440 2.61797 2.06395 2.63878 2.06199 2.50620 2.07285 2.63940 2.50422 2.07279 2.61762 2.06206 2.06388 2.72318 2.60695 2.73331 2.08099 2.07697 2.09672 2.06743 2.06680 3.23543 2.07769 2.08025 2.09315 2.10765 2.10391 2.07157 2.04351 1.99664 1.75441 1.98407 1.82905 1.81262 2.13258 2.13052 2.01911 2.14225 2.12893 2.01039 2.08896 2.07408 2.12014 2.08910 2.07377 2.12030 2.05983 2.11107 2.11226 2.14718 2.06477 2.06866 2.14298 2.04855 2.09166 2.14476 2.04536 2.09303 2.09777 2.09904 2.08140 2.10116 2.09633 2.08358 2.08470 2.06347 2.13501 2.04772 2.12748 2.10797 2.16165 2.09373 2.02780 2.09772 2.16038 2.09340 2.02939 2.04825 2.10796 2.12697 2.08378 2.06485 2.13455 2.09860 2.06640 2.00072 2.04521 1.92001 1.92137 1.96570 1.88672 1.87982 1.88800 2.02023 2.01478 1.91833 2.02281 1.77901 1.64727 1.91620 1.91735 1.94901 1.88777 1.88836 1.90391 2.92455 3.07271 -3.09674 0.04455 0.05605 -3.08585 3.12961 -0.02080 -0.02314 3.10962 -0.05869 3.00462 2.32645 -0.89343 -2.02656 1.03675 2.62552 -0.62380 0.23512 -3.01420 -1.73229 1.30157 -2.61572 0.59615 -0.20464 3.00722 1.77265 -1.29867 0.96667 -1.14086 3.07051 -1.12675 3.04891 0.97709 3.00536 0.89783 -1.17398 3.09636 -0.04953 0.00445 -3.14145 3.08048 0.01734 -0.01446 -3.07760 3.09980 -0.04877 0.02226 -3.12630 -3.09770 -0.03081 0.10343 -3.11287 -0.01301 3.13667 3.13300 -0.00050 0.00019 3.13369 -3.13424 -0.00074 0.06802 3.13985 -3.07326 -0.00143 3.13330 -0.00588 -0.00859 3.13542 -0.13094 3.11729 3.01971 -0.01524 -3.12198 0.01571 0.01106 -3.13443 -3.03047 0.00440 3.08560 0.01357 0.00332 3.13987 -3.13421 0.00235 -0.01487 3.13181 3.13170 -0.00481 0.01098 -3.13552 0.00578 -3.13172 3.13966 0.00217 -0.01618 3.13287 0.00659 -3.13752 -3.13915 -0.00007 -2.75157 -0.67415 1.43442 1.00086 3.07828 -1.09634 0.61337 3.05742 -1.38958 3.12875 -0.71039 1.12580 -2.99275 -0.91886 1.19597 0.75192 2.82581 -1.34255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001547 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.506828e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 34 38 38 38 41 41 41 2 15 16 14 17 18 45 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 38 41 35 36 37 39 40 45 42 43 44 1.2197 1.4884 1.4906 1.5699 1.593 1.5984 1.3223 1.3841 1.0883 1.3513 1.3859 1.0885 1.3545 1.3949 1.0904 1.3912 1.0905 1.0915 1.4132 1.3995 1.4138 1.3993 1.3551 1.3517 1.3854 1.0922 1.3964 1.0912 1.3262 1.0969 1.3967 1.3252 1.0969 1.3852 1.0912 1.0922 1.441 1.3795 1.4464 1.1012 1.0991 1.1095 1.094 1.0937 1.7121 1.0995 1.1008 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 42 42 43 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 15 16 16 17 18 45 18 45 45 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 41 41 35 36 37 36 37 37 39 40 45 40 45 45 42 43 44 43 44 44 120.7592 120.5452 118.6925 117.0829 114.3999 100.5185 113.6788 104.8003 103.855 122.1876 122.0698 115.6863 122.7428 121.9784 115.186 119.6882 118.8363 121.475 119.6966 118.8182 121.484 118.0194 120.9552 121.0238 123.0234 118.3032 118.5256 122.7842 117.3726 119.8432 122.8857 117.1905 119.9219 120.1948 120.2655 119.2552 120.3883 120.1109 119.3797 119.4444 118.2282 122.327 117.3256 121.8958 120.7779 123.8532 119.9621 116.1841 120.1908 123.7805 119.9429 116.2753 117.3559 120.7774 121.8663 119.3921 118.3069 122.3009 120.2416 118.3958 114.6324 117.1812 110.0085 110.0865 112.6262 108.1014 107.7058 108.1746 115.7508 115.4381 109.912 115.8983 101.93 94.3816 109.7901 109.8561 111.6701 108.1614 108.1947 109.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 3 45 38 8 -1 167.5615 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2 2 16 16 2 2 15 15 17 17 18 18 45 45 14 14 18 18 45 45 14 14 17 17 45 45 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 38 38 38 41 41 41 34 34 34 41 41 41 34 34 34 38 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 38 38 38 38 38 38 38 38 38 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 33 39 40 33 39 40 33 39 40 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 35 36 37 35 36 37 39 40 45 39 40 45 42 43 44 42 43 -177.4391 2.5433 3.1998 -176.8179 179.3218 -1.1835 -1.3156 178.1791 -3.3496 172.1606 133.3079 -51.1818 -116.1025 59.4077 150.417 -35.754 13.4575 -172.7135 -99.2682 74.5608 -149.8553 34.1712 -11.7123 172.3142 101.5818 -74.3916 55.3848 -65.3677 175.9269 -64.5581 174.6893 55.9839 172.1925 51.44 -67.2654 177.4087 -2.8377 0.2546 -179.9918 176.4953 0.9946 -0.8322 -176.3329 177.603 -2.7964 1.2759 -179.1235 -177.4819 -1.7661 5.9316 -178.3526 -0.7453 179.718 179.5078 -0.0289 0.0108 179.5472 -179.5788 -0.0424 3.8967 179.8995 -176.0853 -0.0825 179.5259 -0.336 -0.4912 179.6469 -7.4998 178.6091 173.0188 -0.8723 -178.8776 0.8988 0.6328 -179.5908 -173.6345 0.2522 176.7917 0.7776 0.1902 179.9019 -179.5767 0.135 -0.8511 179.4403 179.4337 -0.2749 0.6284 -179.653 0.3308 -179.4342 179.8889 0.1239 -0.9264 179.5006 0.3771 -179.7667 -179.8607 -0.0045 -157.6518 -38.6242 82.1877 57.3487 176.3763 -62.8118 35.1428 175.1771 -79.6178 179.2611 -40.7047 64.5005 -171.4694 -52.644 68.5268 43.0866 161.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395795000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;38,34,41,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.2,19.2,21.1;1.3/rA:45nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHC3HHCHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s33;s41;s41;s41;s3;/rC:-3.0031,.4172,-.0548;-4.19,.6844,.0311;-.0348,-.1997,-.0636;1.8534,.0651,-1.7863;1.8737,-1.8003,-.3976;3.0389,-.3273,-2.3832;1.3588,1.0009,-2.0395;3.0531,-2.2517,-.9687;1.3399,-2.3582,.3695;3.6564,-1.5114,-1.9803;3.467,.3005,-3.1653;3.4906,-3.1822,-.6055;4.5892,-1.8428,-2.4401;1.2658,-.6627,-.8112;-2.5236,-.9817,.1138;-2.0052,1.4856,-.3456;-.6173,1.234,-.442;-1.1549,-1.3314,.0754;-2.4944,2.7825,-.537;-1.6102,3.8071,-.833;-.2565,3.4779,-.9289;.222,2.2559,-.7377;-3.5706,2.9468,-.4494;-1.9481,4.8324,-.9915;.4802,4.2539,-1.1704;-1.7208,-3.5563,.4178;-3.091,-3.2906,.4703;-3.4902,-1.973,.3181;-.7959,-2.6244,.2388;-4.5402,-1.6739,.3492;-1.3577,-4.5847,.5351;-3.8102,-4.0957,.6292;2.4417,.8595,2.4109;3.5936,.3607,1.7032;4.4832,.9543,1.9657;3.7856,-.6845,1.9837;3.4705,.4064,.6015;1.3684,.0128,2.5966;1.6164,-1.0403,2.7593;.5554,.4123,3.2094;2.1484,2.2563,2.1767;1.3579,2.591,2.8636;3.0469,2.8638,2.3656;1.803,2.4334,1.1393;.4301,-.0615,1.1665; 0.2694013 0.2057613 0.1551333 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= 474 474 474 474 474 MxSgAt= 45 MxSgA2= 45. 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= 474 474 474 474 474 MxSgAt= 45 MxSgA2= 45. 1 0.7782 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13565 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.24D-01 1.31D-01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 1.84D-01 5.97D-02. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 2.97D-03 8.30D-03. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 6.89D-05 1.52D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 2.09D-06 1.43D-04. 132 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.73D-08 2.04D-05. 132 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.86D-10 1.88D-06. 88 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.29D-12 9.58D-08. 23 vectors produced by pass 8 Test12= 6.34D-14 1.00D-09 XBig12= 2.22D-14 1.12D-08. 1 vectors produced by pass 9 Test12= 6.34D-14 1.00D-09 XBig12= 1.35D-15 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1036 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 392.917 -18.936 333.739 -38.464 -9.953 240.477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H N C H H H C H H C H H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 14 13 1 1 1 13 1 1 13 1 1 1 1 -0.00524 0.01703 0.05411 0.02277 0.02544 -0.02029 -0.00186 -0.02144 -0.00216 0.03373 0.00085 0.00096 -0.00281 -0.03110 0.00420 0.00594 -0.01539 -0.02041 -0.00567 0.00651 -0.00569 0.00737 0.00024 -0.00052 0.00027 -0.00532 0.00592 -0.00550 0.00631 0.00020 0.00025 -0.00048 0.04512 0.00056 0.00050 0.00053 0.00277 0.13540 -0.00274 -0.00246 0.00066 0.00083 0.00025 0.00300 -0.02784 -5.89535 -10.32505 77.61427 25.60208 28.60429 -22.80926 -8.32313 -24.10661 -9.64041 37.91712 3.78319 4.28277 -12.58179 -10.04830 4.72036 6.67776 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0.7669 open 1 1 1 -1054.00224906123 -1054.00225081614 -0.000001754910 -1054.00225095331 -0.000000137172 -1054.00225095911 -0.000000005801 -1054.00225096266 -0.000000003550 -1054.00225096279 -0.000000000125 -1054.00225096286 -0.000000000068 -1054.00225096288 -0.000000000021 -1054.00225096291 -0.000000000033 -1054.00225096291 0.000000000002 -1054.00225096289 0.000000000019 -1054.00225096 11 0.7669 1.042761871291e+03 -6.709997859008e+03 2.481102292983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572400944 LenY= 1572174844 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. 0.7669 (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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H N C H H H C H H C H H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 14 13 1 1 1 13 1 1 13 1 1 1 1 -0.00451 0.01429 0.05778 0.01136 0.01301 -0.00914 -0.00078 -0.01019 -0.00104 0.01561 0.00037 0.00049 -0.00130 -0.02293 0.00389 0.00491 -0.01101 -0.01820 -0.00469 0.00557 -0.00492 0.00762 0.00021 -0.00044 0.00023 -0.00476 0.00527 -0.00476 0.00656 0.00018 0.00022 -0.00042 0.05931 -0.00099 0.00060 0.00084 0.00376 0.18641 -0.00417 -0.00445 -0.00112 0.00099 0.00050 0.00415 -0.02380 -5.07071 -8.66528 82.88246 12.76543 14.62905 -10.27910 -3.50186 -11.45996 -4.66475 17.54756 1.66235 2.19739 -5.79249 -7.40840 4.37634 5.51559 -12.38023 -20.46107 -5.27047 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;38,34,41,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.2,19.2,21.1;1.3/rA:45nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHC3HHCHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s33;s41;s41;s41;s3;/rC:-3.0044,.378,-.0258;-4.1948,.6235,.0749;-.0287,-.2009,-.0684;1.863,.2209,-1.7555;1.9005,-1.7476,-.5176;3.0556,-.1093,-2.3755;1.358,1.1677,-1.9369;3.0876,-2.1386,-1.1165;1.3705,-2.3704,.2007;3.6859,-1.314,-2.0638;3.4791,.5832,-3.1036;3.535,-3.0895,-.8253;4.6245,-1.5971,-2.5436;1.2804,-.5883,-.8435;-2.5085,-1.0241,.0348;-2.0184,1.4777,-.2268;-.6272,1.251,-.3358;-1.1354,-1.3534,-.0243;-2.5227,2.7798,-.3181;-1.6499,3.8349,-.5284;-.292,3.5304,-.643;.2007,2.3029,-.5461;-3.6012,2.9239,-.2233;-1.9997,4.8654,-.6075;.4362,4.3316,-.8192;-1.6755,-3.6048,.1395;-3.0491,-3.3604,.2058;-3.4637,-2.0397,.1557;-.7613,-2.6508,.0388;-4.5173,-1.7565,.205;-1.3002,-4.6348,.1774;-3.759,-4.184,.2975;2.4246,.6897,2.4941;3.5854,.2619,1.7551;4.4666,.8435,2.0678;3.789,-.7998,1.9536;3.4662,.3925,.6598;1.3611,-.1816,2.6073;1.6213,-1.2412,2.688;.5408,.1588,3.2455;2.1153,2.0971,2.3689;1.3179,2.3673,3.076;3.0054,2.6984,2.6093;1.7719,2.351,1.3469;.4294,-.1544,1.1711; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 129 C1[X(C19H20BN4O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;38,34,41,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.2,19.2,21.1;1.3/rA:45nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHC3HHCHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s33;s41;s41;s41;s3;/rC:-3.0044,.378,-.0258;-4.1948,.6235,.0749;-.0287,-.2009,-.0684;1.863,.2209,-1.7555;1.9005,-1.7476,-.5176;3.0556,-.1093,-2.3755;1.358,1.1677,-1.9369;3.0876,-2.1386,-1.1165;1.3705,-2.3704,.2007;3.6859,-1.314,-2.0638;3.4791,.5832,-3.1036;3.535,-3.0895,-.8253;4.6245,-1.5971,-2.5436;1.2804,-.5883,-.8435;-2.5085,-1.0241,.0348;-2.0184,1.4777,-.2268;-.6272,1.251,-.3358;-1.1354,-1.3534,-.0243;-2.5227,2.7798,-.3181;-1.6499,3.8349,-.5284;-.292,3.5304,-.643;.2007,2.3029,-.5461;-3.6012,2.9239,-.2233;-1.9997,4.8654,-.6075;.4362,4.3316,-.8192;-1.6755,-3.6048,.1395;-3.0491,-3.3604,.2058;-3.4637,-2.0397,.1557;-.7613,-2.6508,.0388;-4.5173,-1.7565,.205;-1.3002,-4.6348,.1774;-3.759,-4.184,.2975;2.4246,.6897,2.4941;3.5854,.2619,1.7551;4.4666,.8435,2.0678;3.789,-.7998,1.9536;3.4662,.3925,.6598;1.3611,-.1816,2.6073;1.6213,-1.2412,2.688;.5408,.1588,3.2455;2.1153,2.0971,2.3689;1.3179,2.3673,3.076;3.0054,2.6984,2.6093;1.7719,2.351,1.3469;.4294,-.1544,1.1711; 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 2 0 1 1 1 0 1 1 0 1 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_TS_TMA.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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 34 38 38 38 41 41 41 2 15 16 14 17 18 45 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 38 41 35 36 37 39 40 45 42 43 44 1.2197 1.4884 1.4906 1.5699 1.593 1.5984 1.3223 1.3841 1.0883 1.3513 1.3859 1.0885 1.3545 1.3949 1.0904 1.3912 1.0905 1.0915 1.4132 1.3995 1.4138 1.3993 1.3551 1.3517 1.3854 1.0922 1.3964 1.0912 1.3262 1.0969 1.3967 1.3252 1.0969 1.3852 1.0912 1.0922 1.441 1.3795 1.4464 1.1012 1.0991 1.1095 1.094 1.0937 1.7121 1.0995 1.1008 1.1076 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 42 42 43 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 15 16 16 17 18 45 18 45 45 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 41 41 35 36 37 36 37 37 39 40 45 40 45 45 42 43 44 43 44 44 120.7592 120.5452 118.6925 117.0829 114.3999 100.5185 113.6788 104.8003 103.855 122.1876 122.0698 115.6863 122.7428 121.9784 115.186 119.6882 118.8363 121.475 119.6966 118.8182 121.484 118.0194 120.9552 121.0238 123.0234 118.3032 118.5256 122.7842 117.3726 119.8432 122.8857 117.1905 119.9219 120.1948 120.2655 119.2552 120.3883 120.1109 119.3797 119.4444 118.2282 122.327 117.3256 121.8958 120.7779 123.8532 119.9621 116.1841 120.1908 123.7805 119.9429 116.2753 117.3559 120.7774 121.8663 119.3921 118.3069 122.3009 120.2416 118.3958 114.6324 117.1812 110.0085 110.0865 112.6262 108.1014 107.7058 108.1746 115.7508 115.4381 109.912 115.8983 101.93 94.3816 109.7901 109.8561 111.6701 108.1614 108.1947 109.0862 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|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 A81 A82 3 3 45 45 38 38 8 8 -1 -2 167.5615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0598 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2 2 16 16 2 2 15 15 17 17 18 18 45 45 14 14 18 18 45 45 14 14 17 17 45 45 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 38 38 38 41 41 41 34 34 34 41 41 41 34 34 34 38 38 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 38 38 38 38 38 38 38 38 38 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 33 39 40 33 39 40 33 39 40 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 35 36 37 35 36 37 39 40 45 39 40 45 42 43 44 42 43 44 -177.4391 2.5433 3.1998 -176.8179 179.3218 -1.1835 -1.3156 178.1791 -3.3496 172.1606 133.3079 -51.1818 -116.1025 59.4077 150.417 -35.754 13.4575 -172.7135 -99.2682 74.5608 -149.8553 34.1712 -11.7123 172.3142 101.5818 -74.3916 55.3848 -65.3677 175.9269 -64.5581 174.6893 55.9839 172.1925 51.44 -67.2654 177.4087 -2.8377 0.2546 -179.9918 176.4953 0.9946 -0.8322 -176.3329 177.603 -2.7964 1.2759 -179.1235 -177.4819 -1.7661 5.9316 -178.3526 -0.7453 179.718 179.5078 -0.0289 0.0108 179.5472 -179.5788 -0.0424 3.8967 179.8995 -176.0853 -0.0825 179.5259 -0.336 -0.4912 179.6469 -7.4998 178.6091 173.0188 -0.8723 -178.8776 0.8988 0.6328 -179.5908 -173.6345 0.2522 176.7917 0.7776 0.1902 179.9019 -179.5767 0.135 -0.8511 179.4403 179.4337 -0.2749 0.6284 -179.653 0.3308 -179.4342 179.8889 0.1239 -0.9264 179.5006 0.3771 -179.7667 -179.8607 -0.0045 -157.6518 -38.6242 82.1877 57.3487 176.3763 -62.8118 35.1428 175.1771 -79.6178 179.2611 -40.7047 64.5005 -171.4694 -52.644 68.5268 43.0866 161.912 -76.9172 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|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. -0.03167 0.00061 0.00141 0.00319 0.00386 0.00413 0.00670 0.00725 0.00861 0.00964 0.01468 0.01611 0.01675 0.01724 0.01761 0.01806 0.01929 0.02014 0.02039 0.02098 0.02226 0.02306 0.02369 0.02469 0.02492 0.02583 0.02697 0.02759 0.02864 0.02938 0.02942 0.02958 0.03015 0.03102 0.03429 0.03690 0.03972 0.04004 0.04341 0.04641 0.05515 0.05992 0.06028 0.06135 0.06318 0.08121 0.08927 0.10646 0.10706 0.10785 0.11121 0.11555 0.11660 0.11724 0.12033 0.12503 0.12853 0.12917 0.13229 0.13253 0.13472 0.13713 0.14668 0.15279 0.16027 0.17002 0.17220 0.17377 0.18351 0.18808 0.19073 0.19711 0.20295 0.20534 0.20548 0.20958 0.21066 0.21973 0.22089 0.22151 0.22497 0.23135 0.24417 0.26420 0.27543 0.29543 0.29562 0.31019 0.32511 0.33867 0.34043 0.34135 0.34644 0.34792 0.34878 0.35229 0.35564 0.35932 0.36168 0.36186 0.36601 0.36672 0.36708 0.36845 0.36897 0.36970 0.37013 0.37361 0.38266 0.39630 0.39874 0.41382 0.42704 0.43340 0.44949 0.45122 0.46504 0.46847 0.47122 0.48183 0.49854 0.50159 0.52237 0.52585 0.53181 0.54953 0.56973 0.57311 0.85231 R45 R7 D11 D12 R4 1 0.90183 -0.27778 -0.08993 -0.08717 0.08521 A71 D23 D107 D17 D110 Angle between quadratic step and forces= 83.27 degrees. 1 2 0.00055084 0.00000014 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.30488 2.81267 2.81674 2.96677 3.01040 3.02053 2.49873 2.61558 2.05657 2.55350 2.61897 2.05691 2.55972 2.63592 2.06061 2.62890 2.06082 2.06265 2.67065 2.64458 2.67162 2.64425 2.56072 2.55441 2.61796 2.06395 2.63878 2.06199 2.50620 2.07285 2.63940 2.50422 2.07279 2.61761 2.06206 2.06388 2.72318 2.60696 2.73331 2.08099 2.07697 2.09672 2.06742 2.06680 3.23545 2.07770 2.08025 2.09315 2.10765 2.10391 2.07157 2.04348 1.99666 1.75438 1.98407 1.82911 1.81261 2.13258 2.13052 2.01911 2.14227 2.12893 2.01037 2.08895 2.07409 2.12014 2.08910 2.07377 2.12030 2.05983 2.11107 2.11226 2.14716 2.06478 2.06866 2.14299 2.04854 2.09166 2.14476 2.04536 2.09303 2.09779 2.09903 2.08140 2.10117 2.09633 2.08357 2.08470 2.06347 2.13501 2.04772 2.12748 2.10797 2.16165 2.09373 2.02780 2.09772 2.16038 2.09340 2.02939 2.04825 2.10796 2.12697 2.08379 2.06484 2.13455 2.09861 2.06640 2.00071 2.04520 1.92001 1.92137 1.96570 1.88672 1.87982 1.88800 2.02023 2.01477 1.91833 2.02281 1.77901 1.64727 1.91620 1.91735 1.94901 1.88777 1.88835 1.90391 2.92450 3.07282 -3.09690 0.04439 0.05585 -3.08605 3.12976 -0.02066 -0.02296 3.10981 -0.05846 3.00477 2.32666 -0.89329 -2.02637 1.03686 2.62527 -0.62402 0.23488 -3.01442 -1.73256 1.30133 -2.61547 0.59640 -0.20442 3.00745 1.77294 -1.29838 0.96665 -1.14088 3.07050 -1.12675 3.04890 0.97710 3.00533 0.89780 -1.17400 3.09637 -0.04953 0.00444 -3.14145 3.08042 0.01736 -0.01452 -3.07759 3.09976 -0.04881 0.02227 -3.12629 -3.09764 -0.03082 0.10353 -3.11284 -0.01301 3.13667 3.13300 -0.00051 0.00019 3.13369 -3.13424 -0.00074 0.06801 3.13984 -3.07327 -0.00144 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-2.61597 0.59587 -0.20488 3.00696 1.77238 -1.29897 0.96673 -1.14081 3.07056 -1.12671 3.04893 0.97712 3.00544 0.89790 -1.17392 3.09635 -0.04954 0.00445 -3.14144 3.08054 0.01735 -0.01440 -3.07758 3.09984 -0.04873 0.02226 -3.12631 -3.09775 -0.03081 0.10333 -3.11291 -0.01301 3.13667 3.13300 -0.00051 0.00020 3.13370 -3.13423 -0.00073 0.06806 3.13992 -3.07325 -0.00139 3.13326 -0.00592 -0.00861 3.13540 -0.13098 3.11727 3.01968 -0.01526 -3.12196 0.01573 0.01108 -3.13442 -3.03045 0.00440 3.08560 0.01354 0.00331 3.13987 -3.13421 0.00235 -0.01488 3.13180 3.13169 -0.00481 0.01100 -3.13551 0.00580 -3.13171 3.13968 0.00218 -0.01618 3.13286 0.00658 -3.13753 -3.13915 -0.00007 -2.75166 -0.67424 1.43433 1.00077 3.07819 -1.09642 0.61341 3.05743 -1.38955 3.12878 -0.71039 1.12582 -2.99289 -0.91899 1.19583 0.75179 2.82569 -1.34267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.003120 0.000551 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.714727e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 475 A 450 A 450 765 475 88 87 2132.1709541123 45 45 45 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 -0.0395103413 0.000000 1.219691 0.000000 3.031738 4.249323 0.000000 5.167923 6.341103 2.569606 0.000000 5.368259 6.567116 2.513183 2.325692 0.000000 6.517780 7.688318 3.852824 1.384105 2.733146 0.000000 4.827614 5.931042 2.699550 1.088292 3.287539 2.169085 0.000000 6.680951 7.879273 3.816374 2.734079 1.385901 2.388333 3.820503 0.000000 5.171523 6.320805 2.595547 3.283916 1.088468 3.819559 4.133739 2.176533 0.000000 7.195521 8.392480 4.361075 2.402881 2.401317 1.394871 3.404982 1.391154 3.406631 0.000000 7.179863 8.306278 4.704538 2.135569 3.822570 1.090430 2.490424 3.392610 4.908004 2.173251 0.000000 7.444929 8.622551 4.649462 3.823605 2.137071 3.393343 4.909103 1.090542 2.501030 2.170080 4.322317 0.000000 8.272843 9.464072 5.452405 3.398859 3.398159 2.168713 4.322308 2.166081 4.326424 1.091508 2.525656 2.523264 0.000000 4.467857 5.682471 1.569947 1.351256 1.354545 2.393261 2.070044 2.396647 2.067467 2.793212 3.363750 3.367475 3.884716 0.000000 1.488402 2.357940 2.614864 4.885170 4.502041 6.132333 4.862211 5.821023 4.109378 6.546649 6.948695 6.444419 7.606342 3.913734 0.000000 1.490555 2.357393 2.608043 4.356810 5.083857 5.734206 3.797461 6.319882 5.145451 6.611144 6.268928 7.215197 7.677930 3.940952 2.562690 0.000000 2.551242 3.645549 1.593034 3.045937 3.926093 4.424233 2.551775 5.089081 4.170514 5.307345 4.996910 6.033592 6.369200 2.698106 2.975266 1.413759 0.000000 2.547660 3.643888 1.598394 3.803408 3.100958 4.963944 4.028783 4.432127 2.713807 5.235111 5.875938 5.046718 6.291540 2.663245 1.413246 2.972483 2.671675 0.000000 2.466950 2.756775 3.894457 5.277102 6.332603 6.610328 4.503187 7.503537 6.476915 7.638866 6.971783 8.449973 8.671326 5.107192 3.820178 1.399275 2.435210 4.369618 0.000000 3.746607 4.141654 4.373518 5.187188 6.615892 6.411689 4.259699 7.646717 6.939747 7.572230 6.596399 8.655601 8.540230 5.315119 4.966248 2.404801 2.785597 5.238007 1.385366 0.000000 4.204234 4.919108 3.784484 4.102917 5.716651 5.239703 3.158885 6.616867 6.188305 6.427244 5.381609 7.648699 7.353548 4.413161 5.110333 2.714317 2.324347 4.994537 2.375958 1.396382 0.000000 3.774676 4.746202 2.559292 2.925806 4.392814 4.161181 2.135915 5.327878 4.875025 5.247042 4.499601 6.346184 6.226539 3.100492 4.329630 2.389018 1.355076 3.927555 2.774199 2.402506 1.326224 0.000000 2.622356 2.394377 4.748790 6.285753 7.223469 7.625256 5.532971 8.436023 7.275104 8.628328 7.994111 9.351442 9.668757 6.045666 4.104500 2.143959 3.414033 4.941105 1.092193 2.174942 3.390408 3.865745 0.000000 4.635158 4.824732 5.462908 6.148939 7.678025 7.309510 5.168571 8.671548 8.023010 8.522386 7.388203 9.693399 9.454740 6.368490 5.946217 3.409106 3.875790 6.305593 2.169634 1.091159 2.167919 3.378165 2.545963 0.000000 5.300743 5.999630 4.617808 4.450901 6.260410 5.385626 3.479850 6.998742 6.843299 6.631928 5.341284 8.042202 7.460927 4.991892 6.171215 3.810643 3.294708 5.951570 3.378495 2.164031 1.096906 2.060560 4.317043 2.502602 0.000000 4.201948 4.922449 3.787038 5.545091 4.082775 6.397449 6.024168 5.139522 3.287204 6.232736 7.391012 5.324104 7.135839 4.336285 2.713917 5.107253 4.990350 2.321126 6.456804 7.469685 7.310133 6.236289 6.816482 8.509326 8.268373 0.000000 3.745853 4.147506 4.379473 6.387536 5.255744 7.382406 6.672114 6.395323 4.529080 7.395848 8.313914 6.669852 8.339808 5.246917 2.404155 4.965539 5.236718 2.782633 6.184917 7.366736 7.470284 6.572594 6.323098 8.332291 8.506761 1.396711 0.000000 2.467626 2.762953 3.902577 6.093948 5.414189 7.254959 6.157499 6.674414 4.845692 7.521246 8.105856 7.144697 8.538210 5.060782 1.399452 3.821913 4.372104 2.433952 4.933257 6.186134 6.459373 5.725206 4.979940 7.099748 7.533459 2.376464 1.385182 0.000000 3.769468 4.744613 2.559274 4.284044 2.865454 5.182379 4.793301 4.051117 2.156279 5.097631 6.189883 4.404328 6.065193 3.033332 2.387226 4.323786 3.921967 1.351733 5.720177 6.570762 6.236339 5.079985 6.261820 7.644897 7.136123 1.325176 2.401067 2.773041 0.000000 2.626500 2.405319 4.758373 6.961470 6.458428 8.168333 6.903487 7.728369 5.919758 8.522682 8.964610 8.226743 9.547442 6.006507 2.144951 4.109865 4.946727 3.413546 4.982965 6.326418 6.820864 6.269168 4.788428 7.130835 7.915278 3.390678 2.174478 1.092159 3.864565 0.000000 5.298488 6.003309 4.619159 6.109027 4.366239 6.780218 6.723538 5.211411 3.501580 6.396302 7.799666 5.174299 7.192679 4.906799 3.810247 6.167842 5.946337 3.291787 7.531012 8.506261 8.268048 7.134994 7.911347 9.558259 9.187276 1.096874 2.164095 3.378717 2.060619 4.316854 0.000000 4.635291 4.832392 5.469316 7.431301 6.215335 8.377747 7.734114 7.284157 5.441510 8.320980 9.310381 7.460643 9.222084 6.294966 3.408507 5.946360 6.304571 3.872848 7.099390 8.332628 8.509793 7.646580 7.128709 9.263173 9.558365 2.168240 1.091195 2.169192 3.376917 2.544879 2.502604 0.000000 5.993416 7.047971 3.657619 4.312050 3.909643 4.974814 4.582522 4.634121 3.966738 5.136122 5.697164 5.151148 5.953751 3.752545 5.772435 5.269240 4.199645 4.815631 6.062400 5.969012 5.028987 4.097681 6.977531 6.828677 5.309941 6.387360 7.183349 6.898526 5.228516 7.708082 6.898728 8.174046 0.000000 6.827203 7.967834 4.074469 3.910576 3.470152 4.180903 4.406000 3.775719 3.775030 4.132479 4.870518 4.230026 4.797318 3.576076 6.461369 6.067094 4.805916 5.297335 6.924401 6.737181 5.609686 4.573615 7.915042 7.613689 5.753972 6.725996 7.716041 7.585850 5.506665 8.493018 7.094826 8.708079 1.441046 0.000000 7.772789 8.890523 5.085521 4.667361 4.470259 4.758312 5.080015 4.575429 4.837511 4.725957 5.271346 4.970637 5.219838 4.547266 7.501603 6.908252 5.647227 6.370760 7.634971 7.287036 6.100203 5.211618 8.641012 8.071346 6.061923 7.825114 8.810540 8.652118 6.607469 9.536358 8.175761 9.801579 2.091703 1.101211 0.000000 7.173258 8.324509 4.361431 4.302137 3.251350 4.444671 4.991659 3.421920 3.374687 4.051443 5.252036 3.609658 4.643074 3.763134 6.587197 6.608166 5.380554 5.335607 7.603412 7.564560 6.492112 5.362033 8.556871 8.494897 6.727697 6.404703 7.508030 7.574393 5.272389 8.542158 6.615352 8.436101 2.091051 1.099084 1.781220 0.000000 6.506813 7.686805 3.618963 2.903978 2.901318 3.103690 3.433373 3.115273 3.498069 3.221514 3.768248 3.786163 3.944836 2.828298 6.172083 5.660829 4.299349 4.969024 6.520897 6.279821 5.066292 3.970802 7.558807 7.175565 5.185096 6.533512 7.532533 7.361592 5.245882 8.280219 6.944498 8.560321 2.130240 1.109536 1.785196 1.788797 0.000000 5.128748 6.158720 3.015161 4.409964 3.536705 5.263514 4.740302 4.547233 3.253084 5.339115 6.138881 4.996505 6.259819 3.475596 4.722459 4.712427 3.829851 3.811951 5.693154 5.918718 5.203514 4.178945 6.502385 6.863152 5.741629 5.198998 5.943154 5.722000 4.147110 6.542731 5.728724 6.897067 1.379545 2.422926 3.314572 2.589287 2.924737 0.000000 5.602097 6.643249 3.376728 4.684106 3.257356 5.383074 5.221304 4.174913 2.743116 5.181491 6.350062 4.407106 6.042857 3.607484 4.913456 5.397800 4.517771 3.868930 6.509814 6.841978 6.125738 5.003840 7.286839 7.827066 6.690438 4.790675 5.697725 5.736456 3.831700 6.641789 5.133729 6.581929 2.100353 2.643385 3.581469 2.330985 3.191669 1.094034 0.000000 4.828873 5.717940 3.381664 5.173224 4.432215 6.163760 5.342595 5.549043 4.044296 6.344289 7.009004 6.007452 7.298930 4.221997 4.583268 4.510688 3.922128 3.973418 5.380901 5.705723 5.213658 4.369160 6.069143 6.591844 5.826313 5.359525 5.874632 5.515072 4.457822 6.204645 5.981784 6.785189 2.096546 3.391462 4.155530 3.624836 3.911410 1.093702 1.854275 0.000000 5.907675 6.873940 3.977151 4.538050 4.812436 5.316095 4.469534 5.570841 5.021373 5.809540 5.839563 6.254594 6.638949 4.269346 6.047234 4.920244 3.943674 5.310366 5.403404 5.058716 4.113483 3.493598 6.330937 5.784062 4.239875 7.200854 7.818772 7.289428 6.020482 7.970194 7.860484 8.845884 1.446405 2.430263 2.681619 3.371361 2.766164 2.412101 3.389721 2.646628 0.000000 5.679886 6.514439 4.277435 5.314828 5.494186 6.234702 5.154589 6.404074 5.542218 6.751059 6.785437 7.064948 7.630865 4.909105 5.949140 4.778225 4.082940 5.429027 5.142058 4.894236 4.216147 3.791086 5.949194 5.551173 4.450725 7.297302 7.753396 7.128370 6.223267 7.700576 8.017915 8.741569 2.092313 3.364423 3.640451 4.170975 3.788565 2.592045 3.641984 2.347402 1.099469 0.000000 6.960328 7.910264 4.978187 5.147292 5.546671 5.721322 5.071989 6.106152 5.845291 6.196797 6.110372 6.751139 6.901110 5.069494 7.133641 5.896877 4.895429 6.363938 6.255947 5.727916 4.705623 4.240278 7.191798 6.332074 4.585137 8.230582 8.896228 8.385665 7.029214 9.067480 8.844761 9.923189 2.094165 2.646302 2.422609 3.644408 3.054546 3.316408 4.176463 3.595707 1.100820 1.781892 0.000000 5.346936 6.340644 3.428946 3.764357 4.504650 4.642940 3.514921 5.287370 4.875142 5.359902 5.084024 6.117793 6.233873 3.698487 5.606666 4.195916 3.130072 4.904617 4.625943 4.174560 3.100005 2.460576 5.627010 4.936225 3.224723 6.986767 7.560686 6.936027 5.757287 7.598025 7.720636 8.625455 2.121831 2.796496 3.170848 3.790118 2.679320 2.858659 3.837413 3.150644 1.107649 1.787804 1.798918 0.000000 3.675218 4.815681 1.322270 3.280366 2.748514 4.413275 3.502822 4.029428 2.595801 4.734327 5.302641 4.716556 5.786128 2.229585 3.267920 3.257296 2.315670 2.305534 4.420640 4.808957 4.170009 3.006542 5.259851 5.853413 4.907717 4.171448 4.828088 4.443194 2.988669 5.288751 4.904490 5.877431 2.538378 3.236433 4.254271 3.509368 3.127697 1.712124 2.214202 2.100875 3.057064 3.282811 4.103959 2.847818 0.000000 C19H20BN4O(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;38,34,41,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.2,19.2,21.1;1.3/rA:45nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHC3HHCHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s33;s41;s41;s41;s3;/rC:-3.0031,.4172,-.0548;-4.19,.6844,.0311;-.0348,-.1997,-.0636;1.8534,.0651,-1.7863;1.8737,-1.8003,-.3976;3.0389,-.3273,-2.3832;1.3588,1.0009,-2.0395;3.0531,-2.2517,-.9687;1.3399,-2.3582,.3695;3.6564,-1.5114,-1.9803;3.467,.3005,-3.1653;3.4906,-3.1822,-.6055;4.5892,-1.8428,-2.4401;1.2658,-.6627,-.8112;-2.5236,-.9817,.1138;-2.0052,1.4856,-.3456;-.6173,1.234,-.442;-1.1549,-1.3314,.0754;-2.4944,2.7825,-.537;-1.6102,3.8071,-.833;-.2565,3.4779,-.9289;.222,2.2559,-.7377;-3.5706,2.9468,-.4494;-1.9481,4.8324,-.9915;.4802,4.2539,-1.1704;-1.7208,-3.5563,.4178;-3.091,-3.2906,.4703;-3.4902,-1.973,.3181;-.7959,-2.6244,.2388;-4.5402,-1.6739,.3492;-1.3577,-4.5847,.5351;-3.8102,-4.0957,.6292;2.4417,.8595,2.4109;3.5936,.3607,1.7032;4.4832,.9543,1.9657;3.7856,-.6845,1.9837;3.4705,.4064,.6015;1.3684,.0128,2.5966;1.6164,-1.0403,2.7593;.5554,.4123,3.2094;2.1484,2.2563,2.1767;1.3579,2.591,2.8636;3.0469,2.8638,2.3656;1.803,2.4334,1.1393;.4301,-.0615,1.1665; 0.2694013 0.2057613 0.1551333 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= 474 474 474 474 474 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1054.00225096291 -1054.00225096 1 0.7669 1.042761870743e+03 -6.709997856599e+03 2.481102291122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572400944 LenY= 1572174844 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. 0.7669 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13565 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 4.22D+02 9.05D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.54D+01 2.14D+00. 135 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 1.81D+00 1.98D-01. 135 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.88D-02 2.43D-02. 135 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.47D-04 3.90D-03. 135 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 8.44D-06 3.51D-04. 135 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 7.81D-08 1.89D-05. 89 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 6.63D-10 1.84D-06. 24 vectors produced by pass 8 Test12= 6.34D-14 1.00D-09 XBig12= 5.37D-12 1.30D-07. 3 vectors produced by pass 9 Test12= 6.34D-14 1.00D-09 XBig12= 4.61D-14 1.28D-08. 2 vectors produced by pass 10 Test12= 6.34D-14 1.00D-09 XBig12= 4.62D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1063 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.97 Bohr**3. 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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 -602.9255 13.6399 30.1008 38.2371 42.3744 61.8273 78.1644 97.7190 105.2182 114.5570 125.2558 153.8493 200.1704 223.5198 232.1761 237.2511 246.1559 258.2773 275.6298 298.6927 347.6981 356.8948 393.5286 409.6713 420.9616 427.5646 433.4475 452.8971 471.3143 473.2460 514.5871 551.2709 571.3545 612.5148 632.8843 634.3156 668.6363 678.6097 690.7282 691.1283 710.8684 754.9221 776.5183 785.7289 792.6139 828.3704 836.9572 870.3278 873.6114 881.8712 901.4210 910.9306 951.5380 970.0227 997.6257 1001.9228 1004.4023 1010.2998 1030.2834 1039.3717 1043.6201 1058.8277 1080.6991 1085.5206 1087.3958 1090.6995 1091.6940 1105.1243 1114.1004 1115.7810 1120.7135 1125.7117 1129.3762 1143.0816 1171.1349 1173.4003 1193.0376 1197.3651 1215.0114 1247.0747 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Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C19H20BN4O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;38,34,41,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.2,19.2,21.1;1.3/rA:45nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHC3HHCHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s33;s41;s41;s41;s3;/rC:-3.0044,.378,-.0258;-4.1948,.6235,.0749;-.0287,-.2009,-.0684;1.863,.2209,-1.7555;1.9005,-1.7476,-.5176;3.0556,-.1093,-2.3755;1.358,1.1677,-1.9369;3.0876,-2.1386,-1.1165;1.3705,-2.3704,.2007;3.6859,-1.314,-2.0638;3.4791,.5832,-3.1036;3.535,-3.0895,-.8253;4.6245,-1.5971,-2.5436;1.2804,-.5883,-.8435;-2.5085,-1.0241,.0348;-2.0184,1.4777,-.2268;-.6272,1.251,-.3358;-1.1354,-1.3534,-.0243;-2.5227,2.7798,-.3181;-1.6499,3.8349,-.5284;-.292,3.5304,-.643;.2007,2.3029,-.5461;-3.6012,2.9239,-.2233;-1.9997,4.8654,-.6075;.4362,4.3316,-.8192;-1.6755,-3.6048,.1395;-3.0491,-3.3604,.2058;-3.4637,-2.0397,.1557;-.7613,-2.6508,.0388;-4.5173,-1.7565,.205;-1.3002,-4.6348,.1774;-3.759,-4.184,.2975;2.4246,.6897,2.4941;3.5854,.2619,1.7551;4.4666,.8435,2.0678;3.789,-.7998,1.9536;3.4662,.3925,.6598;1.3611,-.1816,2.6073;1.6213,-1.2412,2.688;.5408,.1588,3.2455;2.1153,2.0971,2.3689;1.3179,2.3673,3.076;3.0054,2.6984,2.6093;1.7719,2.351,1.3469;.4294,-.1544,1.1711; chk=17_TS_TMA.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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 2 0 1 1 1 0 1 1 0 1 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_TS_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1200 A 1055 A 1055 1615 1200 88 87 2132.1709541123 45 45 45 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 -0.0395103413 0.000000 1.219691 0.000000 3.031738 4.249323 0.000000 5.167923 6.341103 2.569606 0.000000 5.368259 6.567116 2.513183 2.325692 0.000000 6.517780 7.688318 3.852824 1.384105 2.733146 0.000000 4.827614 5.931042 2.699550 1.088292 3.287539 2.169085 0.000000 6.680951 7.879273 3.816374 2.734079 1.385901 2.388333 3.820503 0.000000 5.171523 6.320805 2.595547 3.283916 1.088468 3.819559 4.133739 2.176533 0.000000 7.195521 8.392480 4.361075 2.402881 2.401317 1.394871 3.404982 1.391154 3.406631 0.000000 7.179863 8.306278 4.704538 2.135569 3.822570 1.090430 2.490424 3.392610 4.908004 2.173251 0.000000 7.444929 8.622551 4.649462 3.823605 2.137071 3.393343 4.909103 1.090542 2.501030 2.170080 4.322317 0.000000 8.272843 9.464072 5.452405 3.398859 3.398159 2.168713 4.322308 2.166081 4.326424 1.091508 2.525656 2.523264 0.000000 4.467857 5.682471 1.569947 1.351256 1.354545 2.393261 2.070044 2.396647 2.067467 2.793212 3.363750 3.367475 3.884716 0.000000 1.488402 2.357940 2.614864 4.885170 4.502041 6.132333 4.862211 5.821023 4.109378 6.546649 6.948695 6.444419 7.606342 3.913734 0.000000 1.490555 2.357393 2.608043 4.356810 5.083857 5.734206 3.797461 6.319882 5.145451 6.611144 6.268928 7.215197 7.677930 3.940952 2.562690 0.000000 2.551242 3.645549 1.593034 3.045937 3.926093 4.424233 2.551775 5.089081 4.170514 5.307345 4.996910 6.033592 6.369200 2.698106 2.975266 1.413759 0.000000 2.547660 3.643888 1.598394 3.803408 3.100958 4.963944 4.028783 4.432127 2.713807 5.235111 5.875938 5.046718 6.291540 2.663245 1.413246 2.972483 2.671675 0.000000 2.466950 2.756775 3.894457 5.277102 6.332603 6.610328 4.503187 7.503537 6.476915 7.638866 6.971783 8.449973 8.671326 5.107192 3.820178 1.399275 2.435210 4.369618 0.000000 3.746607 4.141654 4.373518 5.187188 6.615892 6.411689 4.259699 7.646717 6.939747 7.572230 6.596399 8.655601 8.540230 5.315119 4.966248 2.404801 2.785597 5.238007 1.385366 0.000000 4.204234 4.919108 3.784484 4.102917 5.716651 5.239703 3.158885 6.616867 6.188305 6.427244 5.381609 7.648699 7.353548 4.413161 5.110333 2.714317 2.324347 4.994537 2.375958 1.396382 0.000000 3.774676 4.746202 2.559292 2.925806 4.392814 4.161181 2.135915 5.327878 4.875025 5.247042 4.499601 6.346184 6.226539 3.100492 4.329630 2.389018 1.355076 3.927555 2.774199 2.402506 1.326224 0.000000 2.622356 2.394377 4.748790 6.285753 7.223469 7.625256 5.532971 8.436023 7.275104 8.628328 7.994111 9.351442 9.668757 6.045666 4.104500 2.143959 3.414033 4.941105 1.092193 2.174942 3.390408 3.865745 0.000000 4.635158 4.824732 5.462908 6.148939 7.678025 7.309510 5.168571 8.671548 8.023010 8.522386 7.388203 9.693399 9.454740 6.368490 5.946217 3.409106 3.875790 6.305593 2.169634 1.091159 2.167919 3.378165 2.545963 0.000000 5.300743 5.999630 4.617808 4.450901 6.260410 5.385626 3.479850 6.998742 6.843299 6.631928 5.341284 8.042202 7.460927 4.991892 6.171215 3.810643 3.294708 5.951570 3.378495 2.164031 1.096906 2.060560 4.317043 2.502602 0.000000 4.201948 4.922449 3.787038 5.545091 4.082775 6.397449 6.024168 5.139522 3.287204 6.232736 7.391012 5.324104 7.135839 4.336285 2.713917 5.107253 4.990350 2.321126 6.456804 7.469685 7.310133 6.236289 6.816482 8.509326 8.268373 0.000000 3.745853 4.147506 4.379473 6.387536 5.255744 7.382406 6.672114 6.395323 4.529080 7.395848 8.313914 6.669852 8.339808 5.246917 2.404155 4.965539 5.236718 2.782633 6.184917 7.366736 7.470284 6.572594 6.323098 8.332291 8.506761 1.396711 0.000000 2.467626 2.762953 3.902577 6.093948 5.414189 7.254959 6.157499 6.674414 4.845692 7.521246 8.105856 7.144697 8.538210 5.060782 1.399452 3.821913 4.372104 2.433952 4.933257 6.186134 6.459373 5.725206 4.979940 7.099748 7.533459 2.376464 1.385182 0.000000 3.769468 4.744613 2.559274 4.284044 2.865454 5.182379 4.793301 4.051117 2.156279 5.097631 6.189883 4.404328 6.065193 3.033332 2.387226 4.323786 3.921967 1.351733 5.720177 6.570762 6.236339 5.079985 6.261820 7.644897 7.136123 1.325176 2.401067 2.773041 0.000000 2.626500 2.405319 4.758373 6.961470 6.458428 8.168333 6.903487 7.728369 5.919758 8.522682 8.964610 8.226743 9.547442 6.006507 2.144951 4.109865 4.946727 3.413546 4.982965 6.326418 6.820864 6.269168 4.788428 7.130835 7.915278 3.390678 2.174478 1.092159 3.864565 0.000000 5.298488 6.003309 4.619159 6.109027 4.366239 6.780218 6.723538 5.211411 3.501580 6.396302 7.799666 5.174299 7.192679 4.906799 3.810247 6.167842 5.946337 3.291787 7.531012 8.506261 8.268048 7.134994 7.911347 9.558259 9.187276 1.096874 2.164095 3.378717 2.060619 4.316854 0.000000 4.635291 4.832392 5.469316 7.431301 6.215335 8.377747 7.734114 7.284157 5.441510 8.320980 9.310381 7.460643 9.222084 6.294966 3.408507 5.946360 6.304571 3.872848 7.099390 8.332628 8.509793 7.646580 7.128709 9.263173 9.558365 2.168240 1.091195 2.169192 3.376917 2.544879 2.502604 0.000000 5.993416 7.047971 3.657619 4.312050 3.909643 4.974814 4.582522 4.634121 3.966738 5.136122 5.697164 5.151148 5.953751 3.752545 5.772435 5.269240 4.199645 4.815631 6.062400 5.969012 5.028987 4.097681 6.977531 6.828677 5.309941 6.387360 7.183349 6.898526 5.228516 7.708082 6.898728 8.174046 0.000000 6.827203 7.967834 4.074469 3.910576 3.470152 4.180903 4.406000 3.775719 3.775030 4.132479 4.870518 4.230026 4.797318 3.576076 6.461369 6.067094 4.805916 5.297335 6.924401 6.737181 5.609686 4.573615 7.915042 7.613689 5.753972 6.725996 7.716041 7.585850 5.506665 8.493018 7.094826 8.708079 1.441046 0.000000 7.772789 8.890523 5.085521 4.667361 4.470259 4.758312 5.080015 4.575429 4.837511 4.725957 5.271346 4.970637 5.219838 4.547266 7.501603 6.908252 5.647227 6.370760 7.634971 7.287036 6.100203 5.211618 8.641012 8.071346 6.061923 7.825114 8.810540 8.652118 6.607469 9.536358 8.175761 9.801579 2.091703 1.101211 0.000000 7.173258 8.324509 4.361431 4.302137 3.251350 4.444671 4.991659 3.421920 3.374687 4.051443 5.252036 3.609658 4.643074 3.763134 6.587197 6.608166 5.380554 5.335607 7.603412 7.564560 6.492112 5.362033 8.556871 8.494897 6.727697 6.404703 7.508030 7.574393 5.272389 8.542158 6.615352 8.436101 2.091051 1.099084 1.781220 0.000000 6.506813 7.686805 3.618963 2.903978 2.901318 3.103690 3.433373 3.115273 3.498069 3.221514 3.768248 3.786163 3.944836 2.828298 6.172083 5.660829 4.299349 4.969024 6.520897 6.279821 5.066292 3.970802 7.558807 7.175565 5.185096 6.533512 7.532533 7.361592 5.245882 8.280219 6.944498 8.560321 2.130240 1.109536 1.785196 1.788797 0.000000 5.128748 6.158720 3.015161 4.409964 3.536705 5.263514 4.740302 4.547233 3.253084 5.339115 6.138881 4.996505 6.259819 3.475596 4.722459 4.712427 3.829851 3.811951 5.693154 5.918718 5.203514 4.178945 6.502385 6.863152 5.741629 5.198998 5.943154 5.722000 4.147110 6.542731 5.728724 6.897067 1.379545 2.422926 3.314572 2.589287 2.924737 0.000000 5.602097 6.643249 3.376728 4.684106 3.257356 5.383074 5.221304 4.174913 2.743116 5.181491 6.350062 4.407106 6.042857 3.607484 4.913456 5.397800 4.517771 3.868930 6.509814 6.841978 6.125738 5.003840 7.286839 7.827066 6.690438 4.790675 5.697725 5.736456 3.831700 6.641789 5.133729 6.581929 2.100353 2.643385 3.581469 2.330985 3.191669 1.094034 0.000000 4.828873 5.717940 3.381664 5.173224 4.432215 6.163760 5.342595 5.549043 4.044296 6.344289 7.009004 6.007452 7.298930 4.221997 4.583268 4.510688 3.922128 3.973418 5.380901 5.705723 5.213658 4.369160 6.069143 6.591844 5.826313 5.359525 5.874632 5.515072 4.457822 6.204645 5.981784 6.785189 2.096546 3.391462 4.155530 3.624836 3.911410 1.093702 1.854275 0.000000 5.907675 6.873940 3.977151 4.538050 4.812436 5.316095 4.469534 5.570841 5.021373 5.809540 5.839563 6.254594 6.638949 4.269346 6.047234 4.920244 3.943674 5.310366 5.403404 5.058716 4.113483 3.493598 6.330937 5.784062 4.239875 7.200854 7.818772 7.289428 6.020482 7.970194 7.860484 8.845884 1.446405 2.430263 2.681619 3.371361 2.766164 2.412101 3.389721 2.646628 0.000000 5.679886 6.514439 4.277435 5.314828 5.494186 6.234702 5.154589 6.404074 5.542218 6.751059 6.785437 7.064948 7.630865 4.909105 5.949140 4.778225 4.082940 5.429027 5.142058 4.894236 4.216147 3.791086 5.949194 5.551173 4.450725 7.297302 7.753396 7.128370 6.223267 7.700576 8.017915 8.741569 2.092313 3.364423 3.640451 4.170975 3.788565 2.592045 3.641984 2.347402 1.099469 0.000000 6.960328 7.910264 4.978187 5.147292 5.546671 5.721322 5.071989 6.106152 5.845291 6.196797 6.110372 6.751139 6.901110 5.069494 7.133641 5.896877 4.895429 6.363938 6.255947 5.727916 4.705623 4.240278 7.191798 6.332074 4.585137 8.230582 8.896228 8.385665 7.029214 9.067480 8.844761 9.923189 2.094165 2.646302 2.422609 3.644408 3.054546 3.316408 4.176463 3.595707 1.100820 1.781892 0.000000 5.346936 6.340644 3.428946 3.764357 4.504650 4.642940 3.514921 5.287370 4.875142 5.359902 5.084024 6.117793 6.233873 3.698487 5.606666 4.195916 3.130072 4.904617 4.625943 4.174560 3.100005 2.460576 5.627010 4.936225 3.224723 6.986767 7.560686 6.936027 5.757287 7.598025 7.720636 8.625455 2.121831 2.796496 3.170848 3.790118 2.679320 2.858659 3.837413 3.150644 1.107649 1.787804 1.798918 0.000000 3.675218 4.815681 1.322270 3.280366 2.748514 4.413275 3.502822 4.029428 2.595801 4.734327 5.302641 4.716556 5.786128 2.229585 3.267920 3.257296 2.315670 2.305534 4.420640 4.808957 4.170009 3.006542 5.259851 5.853413 4.907717 4.171448 4.828088 4.443194 2.988669 5.288751 4.904490 5.877431 2.538378 3.236433 4.254271 3.509368 3.127697 1.712124 2.214202 2.100875 3.057064 3.282811 4.103959 2.847818 0.000000 C19H20BN4O(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;38,34,41,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.2,19.2,21.1;1.3/rA:45nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHC3HHCHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s33;s41;s41;s41;s3;/rC:-3.0031,.4172,-.0548;-4.19,.6844,.0311;-.0348,-.1997,-.0636;1.8534,.0651,-1.7863;1.8737,-1.8003,-.3976;3.0389,-.3273,-2.3832;1.3588,1.0009,-2.0395;3.0531,-2.2517,-.9687;1.3399,-2.3582,.3695;3.6564,-1.5114,-1.9803;3.467,.3005,-3.1653;3.4906,-3.1822,-.6055;4.5892,-1.8428,-2.4401;1.2658,-.6627,-.8112;-2.5236,-.9817,.1138;-2.0052,1.4856,-.3456;-.6173,1.234,-.442;-1.1549,-1.3314,.0754;-2.4944,2.7825,-.537;-1.6102,3.8071,-.833;-.2565,3.4779,-.9289;.222,2.2559,-.7377;-3.5706,2.9468,-.4494;-1.9481,4.8324,-.9915;.4802,4.2539,-1.1704;-1.7208,-3.5563,.4178;-3.091,-3.2906,.4703;-3.4902,-1.973,.3181;-.7959,-2.6244,.2388;-4.5402,-1.6739,.3492;-1.3577,-4.5847,.5351;-3.8102,-4.0957,.6292;2.4417,.8595,2.4109;3.5936,.3607,1.7032;4.4832,.9543,1.9657;3.7856,-.6845,1.9837;3.4705,.4064,.6015;1.3684,.0128,2.5966;1.6164,-1.0403,2.7593;.5554,.4123,3.2094;2.1484,2.2563,2.1767;1.3579,2.591,2.8636;3.0469,2.8638,2.3656;1.803,2.4334,1.1393;.4301,-.0615,1.1665; 0.2694013 0.2057613 0.1551333 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= 1190 1189 1190 1190 1190 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1054.59713669313 -1054.85886137949 -0.261724686357 -1055.12901167226 -0.270150292773 -1055.12933397729 -0.000322305027 -1055.12939333692 -0.000059359629 -1055.12941102911 -0.000017692189 -1055.12941265967 -0.000001630563 -1055.12941339673 -0.000000737061 -1055.12941385285 -0.000000456113 -1055.12941416188 -0.000000309030 -1055.12941435344 -0.000000191567 -1055.12941441417 -0.000000060729 -1055.12941443128 -0.000000017109 -1055.12941443431 -0.000000003026 -1055.12941443602 -0.000000001714 -1055.12941443652 -0.000000000496 -1055.12941443666 -0.000000000138 -1055.12941443669 -0.000000000033 -1055.12941444 18 0.7663 1.049474893913e+03 -6.718909609588e+03 2.482173857467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569958354 LenY= 1568517154 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. 0.7663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H N C H H H C H H C H H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 14 13 1 1 1 13 1 1 13 1 1 1 1 -0.00301 0.00462 0.03916 0.00447 0.00432 -0.00458 -0.00073 -0.00473 -0.00095 0.00514 0.00033 0.00044 -0.00118 -0.01650 0.00075 0.00157 -0.00805 -0.01334 -0.00231 0.00204 -0.00240 0.00368 0.00020 -0.00042 0.00022 -0.00231 0.00194 -0.00235 0.00246 0.00016 0.00021 -0.00040 0.02876 0.00027 0.00062 0.00075 0.00397 0.10453 -0.00407 -0.00435 0.00018 0.00090 0.00051 0.00448 -0.02619 -3.38543 -2.80365 56.17089 5.02282 4.85889 -5.14864 -3.26468 -5.31634 -4.22452 5.77875 1.49328 1.96249 -5.25820 -5.32988 0.84768 1.76206 -9.04445 -14.99486 -2.60180 2.29502 -2.69507 1.18780 0.89598 -1.88505 0.98268 -2.59877 2.17884 -2.63862 0.79407 0.73049 0.95784 -1.77694 9.29306 0.30266 2.75367 3.35863 17.76592 117.51233 -18.19089 -19.44679 0.20632 4.03640 2.29161 20.01352 -117.06398 -1.20801 -1.00041 20.04317 1.79227 1.73377 -1.83716 -1.16492 -1.89700 -1.50741 2.06200 0.53284 0.70026 -1.87626 -1.90184 0.30247 0.62875 -3.22729 -5.35054 -0.92839 0.81892 -0.96167 0.42384 0.31971 -0.67263 0.35064 -0.92731 0.77746 -0.94152 0.28334 0.26066 0.34178 -0.63406 3.31599 0.10800 0.98258 1.19844 6.33932 41.93132 -6.49096 -6.93910 0.07362 1.44029 0.81770 7.14132 -41.77134 -1.12926 -0.93520 18.73659 1.67543 1.62075 -1.71740 -1.08898 -1.77334 -1.40915 1.92758 0.49810 0.65462 -1.75395 -1.77786 0.28275 0.58776 -3.01691 -5.00175 -0.86787 0.76554 -0.89898 0.39621 0.29887 -0.62878 0.32779 -0.86686 0.72678 -0.88015 0.26487 0.24366 0.31950 -0.59272 3.09983 0.10096 0.91853 1.12032 5.92607 39.19789 -6.06783 -6.48675 0.06882 1.34640 0.76440 6.67579 -39.04834 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 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0.4481 0.6623 -0.6004 0.0596 0.648 0.7593 -0.0054 0.001 0.0044 -2.855 0.521 2.335 -1.019 0.186 0.833 -0.952 0.174 0.779 9 H 1 -0.068 0.8336 -0.5482 0.8602 -0.2293 -0.4554 0.5054 0.5025 0.7015 -0.0458 -0.0412 0.087 -6.14 -5.529 11.669 -2.191 -1.973 4.164 -2.048 -1.844 3.892 10 C 13 0.6212 0.7066 0.3388 0.2027 -0.5625 0.8016 0.757 -0.4293 -0.4926 -0.0014 -2.0E-4 0.0016 -0.752 -0.127 0.879 -0.268 -0.045 0.313 -0.251 -0.042 0.293 11 H 1 0.6773 -0.144 0.7214 0.2852 0.9554 -0.0771 -0.6781 0.258 0.6882 -0.0019 -8.0E-4 0.0027 -0.996 -0.431 1.427 -0.355 -0.154 0.509 -0.332 -0.144 0.476 12 H 1 -0.0238 0.8211 -0.5703 0.5955 0.4699 0.6517 0.803 -0.3241 -0.5001 -0.0064 1.0E-4 0.0063 -3.432 0.048 3.385 -1.225 0.017 1.208 -1.145 0.016 1.129 13 H 1 -0.1919 0.4285 0.8829 0.8003 -0.4524 0.3935 0.5681 0.7821 -0.2562 -0.0157 0.003 0.0128 -0.607 0.114 0.493 -0.217 0.041 0.176 -0.202 0.038 0.164 14 N 14 -0.5681 0.8188 -0.0824 0.8186 0.5519 -0.1594 0.0851 0.158 0.9838 -0.0161 -0.0137 0.0298 -2.166 -1.835 4.0 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0.9399 -0.2135 -0.1205 0.1873 0.9749 -0.024 -0.0197 0.0437 -0.925 -0.76 1.686 -0.33 -0.271 0.601 -0.309 -0.254 0.562 22 N 14 -0.348 0.1773 0.9206 0.9184 0.2616 0.2968 -0.1882 0.9488 -0.2539 -0.0012 -5.0E-4 0.0017 -0.641 -0.264 0.905 -0.229 -0.094 0.323 -0.214 -0.088 0.302 23 H 1 0.9301 0.2856 -0.2308 0.1433 0.2965 0.9442 -0.3381 0.9113 -0.2348 -0.0025 -2.0E-4 0.0027 -1.352 -0.085 1.436 -0.482 -0.03 0.513 -0.451 -0.028 0.479 24 H 1 0.7565 0.5583 0.3405 -0.4873 0.134 0.8629 -0.4362 0.8187 -0.3734 -0.0012 -9.0E-4 0.0021 -0.657 -0.462 1.119 -0.235 -0.165 0.399 -0.219 -0.154 0.373 25 H 1 0.049 0.1162 0.992 -0.6325 0.7723 -0.0592 0.773 0.6246 -0.1113 -0.018 0.0072 0.0108 -2.416 0.972 1.444 -0.862 0.347 0.515 -0.806 0.324 0.482 26 C 13 -0.6991 0.7123 -0.062 0.7129 0.6878 -0.1365 0.0546 0.1397 0.9887 -0.0158 -0.013 0.0288 -2.116 -1.744 3.86 -0.755 -0.622 1.377 -0.706 -0.582 1.287 27 C 13 0.0439 0.1219 0.9916 0.8752 -0.4832 0.0207 0.4817 0.867 -0.1279 -0.016 0.0072 0.0088 -2.153 0.969 1.184 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39.7075 -105.9643 -22.3880 -74.9013 -88.9616 8.8389 -1308.7453 -1085.4389 -912.0359 14.2923 -0.9829 -8.6842 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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) GINC-NODO01 BPR 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1055.1294144 S2=0.76626 S2-1=0. 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