Gaussian 16 GINC-IRENE3496 ZOUBRITL Me_Borole_DZ ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 168.94609999999994 0 1 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.665,.9143,.7601;.7114,1.0715,.8679;.5968,3.2722,-.1195;-.7915,3.1093,-.2325;-1.4081,1.9387,.1903;-1.1464,.008,1.1089;1.2955,.2611,1.2933;-1.4054,3.9072,-.63;-2.4847,1.8435,.0935;1.2108,4.4629,-.5174;2.1415,5.1157,.3888;2.5226,4.4124,1.1276;2.9912,5.5308,-.1616;1.6468,5.9345,.9329;.451,5.4124,-1.3015;-.0492,4.9109,-2.1316;-.3024,5.9567,-.7088;1.1412,6.148,-1.7207;1.3827,2.2093,.3986;2.9045,2.2822,.5147;3.9104,3.0269,-.4565;3.8268,1.6377,1.6244;5.1327,2.8138,.0498;3.7336,3.606,-1.3552;5.0825,1.9762,1.3039;3.5631,1.0384,2.4864;6.0703,3.1796,-.3587;5.9826,1.7048,1.8476; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Borole.log NProcShared=64 Mem=60GB Chk=Me_Borole_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Borole_DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 4 5 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3895 1.388 1.0838 1.0858 1.402 1.4023 1.3975 1.4198 1.389 1.0824 1.0851 1.4538 1.447 1.0889 1.0941 1.1006 1.0912 1.1023 1.0924 1.528 1.5841 1.5803 1.34 1.0837 1.3395 1.0824 1.5089 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 11 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 15 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 118.5981 120.6403 120.7607 118.6095 122.6977 118.6364 120.7297 119.369 119.9002 120.8553 120.364 118.7636 120.6166 120.2007 119.164 119.104 118.8574 112.2859 110.91 110.7268 110.7629 108.3338 107.6016 108.3955 110.5676 113.0518 108.5456 108.8292 107.8852 107.7978 117.6871 119.3566 122.9074 127.4649 127.959 104.5761 105.8295 130.9997 123.1708 106.0197 130.0051 123.9751 111.8376 126.2769 121.8855 111.7371 126.4437 121.8192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 3 3 3 11 11 11 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 11 15 2 20 2 20 1 9 1 9 12 13 14 12 13 14 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 28 -178.6535 -1.425 1.0114 178.2398 -1.5668 -179.9803 178.7688 0.3553 4.4882 -177.979 -178.2841 -0.7512 -178.5272 -0.0504 1.8359 -179.6872 130.4833 -12.8703 -49.8817 166.7647 -4.5987 177.9627 175.7614 -1.6773 1.3331 179.7629 -177.1677 1.2621 20.7415 141.0466 -98.6679 166.3422 -73.3528 46.9327 -48.2645 74.0326 -166.4202 166.0415 -71.6614 47.8857 148.9316 -31.1437 -33.6707 146.254 179.8967 -0.038 -0.0419 -179.9767 -179.9129 0.1281 0.0253 -179.9337 0.0429 -179.943 179.9841 -0.0018 -0.0014 -179.9802 179.9607 -0.0181 -0.0286 179.9513 179.958 -0.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00468 0.00623 0.00817 0.01068 0.01248 0.01608 0.01787 0.01803 0.01867 0.01989 0.02117 0.02158 0.02160 0.02220 0.02235 0.02246 0.02263 0.02524 0.03117 0.03637 0.07233 0.07421 0.07435 0.07732 0.15478 0.15780 0.15892 0.15972 0.15994 0.15996 0.15997 0.16000 0.16004 0.16021 0.16038 0.16053 0.16129 0.16317 0.21297 0.21927 0.22025 0.22358 0.22509 0.22989 0.24156 0.24456 0.24836 0.25148 0.26924 0.30761 0.31104 0.33417 0.33603 0.34341 0.34499 0.34673 0.34799 0.35267 0.35280 0.35381 0.35478 0.35534 0.35606 0.35684 0.35769 0.36998 0.38387 0.39043 0.41832 0.43114 0.45946 0.46530 0.47342 0.48385 0.50274 0.52537 0.57333 -5.56065025e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.62282 2.63231 2.04989 2.05370 2.65969 2.65421 2.63732 2.69129 2.62646 2.04782 2.05299 2.75419 2.73731 2.05845 2.06833 2.08123 2.06403 2.08394 2.06645 2.90911 3.00424 3.00526 2.53480 2.04821 2.53613 2.05075 2.84674 2.05519 2.05529 2.06760 2.10907 2.10648 2.08010 2.13673 2.06511 2.11221 2.07881 2.09210 2.10574 2.10284 2.07407 2.11303 2.09371 2.07607 2.08093 2.07113 1.95677 1.93357 1.93182 1.93190 1.88668 1.88447 1.89387 1.92814 1.97467 1.89427 1.89962 1.88392 1.88057 2.06073 2.03467 2.17185 2.25332 2.21562 1.81189 1.85624 2.26274 2.16396 1.85375 2.28027 2.14780 1.94989 2.20914 2.12410 1.95234 2.20628 2.12456 -3.10671 -0.01960 0.02588 3.11298 -0.03052 3.14073 3.12007 0.00813 0.08122 -2.87810 -3.11441 0.20945 -3.10667 -0.00087 0.04689 -3.13050 2.25215 -0.24190 -0.90149 2.88764 -0.09310 2.85064 3.06031 -0.27913 0.01629 3.12852 -3.09009 0.02214 0.37424 2.46691 -1.71570 2.90773 -1.28280 0.81778 -0.83038 1.30425 -2.89269 2.91557 -1.23299 0.85326 2.58513 -0.47076 -0.36130 2.86600 -3.08777 0.03045 -0.01669 3.10153 3.10452 -0.09310 0.03139 3.11695 -0.00247 3.12733 -3.12236 0.00744 -0.03443 3.10659 -3.12531 0.01571 0.02531 -3.11574 -3.10516 0.03697 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00008 0.00007 0.00006 -0.00004 0.00007 -0.00006 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00003 0.00005 0.00004 0.00013 0.00008 -0.00000 -0.00005 0.00031 -0.00005 0.00044 0.00008 -0.00003 -0.00001 -0.00017 -0.00014 0.00003 0.00001 0.00008 0.00006 -0.00109 -0.00104 -0.00103 -0.00075 -0.00070 -0.00069 0.00029 0.00031 0.00032 -0.00005 -0.00003 -0.00002 -0.00019 -0.00009 -0.00021 -0.00011 0.00008 0.00010 -0.00001 0.00002 -0.00014 -0.00010 -0.00005 -0.00002 0.00006 0.00001 0.00004 -0.00001 0.00009 0.00001 0.00006 -0.00003 -0.00010 -0.00002 -0.00006 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00011 -0.00006 0.00003 -0.00003 -0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00008 0.00009 0.00002 0.00002 -0.00006 -0.00008 0.00000 -0.00002 -0.00002 -0.00009 -0.00002 -0.00009 -0.00007 -0.00009 0.00010 0.00007 -0.00014 -0.00017 -0.00030 -0.00034 -0.00007 0.00003 0.00009 0.00019 -0.00003 -0.00001 -0.00000 0.00002 -0.00009 -0.00007 -0.00010 -0.00005 -0.00004 -0.00007 0.00036 0.00037 0.00038 0.00033 0.00034 0.00035 0.00018 0.00025 0.00010 0.00017 0.00023 0.00017 0.00017 0.00011 0.00007 0.00010 0.00012 0.00015 -0.00038 0.00003 -0.00032 0.00009 -0.00035 0.00015 -0.00038 0.00012 0.00050 0.00003 0.00011 -0.00036 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00006 0.00001 -0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00005 -0.00007 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00003 -0.00006 0.00001 -0.00002 0.00001 -0.00005 0.00005 -0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00005 0.00004 0.00008 0.00008 0.00007 -0.00003 0.00006 -0.00009 0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00006 0.00002 -0.00004 0.00015 -0.00010 0.00001 -0.00002 -0.00000 0.00002 -0.00006 0.00004 -0.00002 0.00005 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00006 0.00007 0.00001 0.00002 -0.00008 -0.00009 -0.00003 -0.00004 0.00002 -0.00007 0.00003 -0.00006 0.00007 -0.00001 0.00009 0.00002 0.00017 -0.00023 0.00014 -0.00026 -0.00010 0.00002 -0.00008 0.00005 -0.00000 0.00001 0.00007 0.00008 -0.00118 -0.00111 -0.00114 -0.00080 -0.00074 -0.00077 0.00065 0.00068 0.00070 0.00028 0.00031 0.00033 -0.00001 0.00016 -0.00011 0.00006 0.00030 0.00027 0.00016 0.00013 -0.00007 -0.00000 0.00007 0.00014 -0.00032 0.00005 -0.00029 0.00008 -0.00026 0.00016 -0.00032 0.00009 0.00040 0.00000 0.00005 -0.00034 2.62282 2.63229 2.04989 2.05369 2.65968 2.65419 2.63733 2.69136 2.62647 2.04782 2.05299 2.75420 2.73727 2.05846 2.06833 2.08121 2.06401 2.08394 2.06647 2.90906 3.00417 3.00532 2.53480 2.04820 2.53613 2.05074 2.84672 2.05519 2.05528 2.06764 2.10910 2.10641 2.08010 2.13671 2.06513 2.11216 2.07886 2.09210 2.10569 2.10286 2.07409 2.11304 2.09366 2.07611 2.08101 2.07121 1.95684 1.93355 1.93188 1.93181 1.88672 1.88450 1.89386 1.92817 1.97463 1.89429 1.89965 1.88386 1.88059 2.06069 2.03482 2.17175 2.25333 2.21561 1.81189 1.85626 2.26268 2.16400 1.85373 2.28032 2.14778 1.94989 2.20913 2.12411 1.95234 2.20631 2.12453 -3.10665 -0.01953 0.02589 3.11300 -0.03060 3.14064 3.12004 0.00809 0.08124 -2.87817 -3.11438 0.20940 -3.10660 -0.00088 0.04698 -3.13048 2.25232 -0.24212 -0.90135 2.88739 -0.09320 2.85066 3.06024 -0.27908 0.01629 3.12853 -3.09002 0.02222 0.37307 2.46580 -1.71684 2.90692 -1.28353 0.81702 -0.82973 1.30493 -2.89199 2.91585 -1.23268 0.85358 2.58512 -0.47060 -0.36141 2.86606 -3.08747 0.03072 -0.01652 3.10166 3.10445 -0.09310 0.03145 3.11709 -0.00279 3.12738 -3.12265 0.00752 -0.03469 3.10675 -3.12563 0.01580 0.02570 -3.11574 -3.10511 0.03663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001735 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.750979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 4 5 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3879 1.393 1.0848 1.0868 1.4074 1.4045 1.3956 1.4242 1.3899 1.0837 1.0864 1.4575 1.4485 1.0893 1.0945 1.1013 1.0922 1.1028 1.0935 1.5394 1.5898 1.5903 1.3414 1.0839 1.3421 1.0852 1.5064 1.0876 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 11 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 15 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 118.465 120.8406 120.6923 119.1808 122.4258 118.3223 121.0208 119.1071 119.8685 120.6498 120.4838 118.8354 121.0678 119.9607 118.9502 119.2283 118.667 112.1149 110.7856 110.6851 110.6898 108.0989 107.9722 108.5105 110.4744 113.1402 108.5338 108.8402 107.9406 107.7487 118.071 116.5778 124.438 129.1059 126.9459 103.8139 106.3547 129.6457 123.9857 106.2121 130.6499 123.0597 111.7204 126.5742 121.7019 111.8611 126.4105 121.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 3 3 3 11 11 11 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 11 15 2 20 2 20 1 9 1 9 12 13 14 12 13 14 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 -178.0011 -1.123 1.4827 178.3608 -1.7488 179.9505 178.7666 0.4659 4.6535 -164.903 -178.4427 12.0008 -177.9989 -0.0498 2.6866 -179.3643 129.039 -13.8596 -51.6518 165.4497 -5.3344 163.3297 175.3431 -15.9928 0.9333 179.2509 -177.0491 1.2685 21.4425 141.3433 -98.3025 166.6004 -73.4989 46.8554 -47.5772 74.7282 -165.7389 167.0497 -70.645 48.8879 148.117 -26.9724 -20.7007 164.2099 -176.9163 1.7446 -0.9561 177.7048 177.876 -5.334 1.7983 178.5882 -0.1417 179.183 -178.8982 0.4265 -1.9729 177.9944 -179.0672 0.9001 1.4501 -178.519 -177.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67323 0.74383 0.70935 0.62260 0.48561 0.19937 0.27862 0.38992 0.00397 0.00631 0.00426 0.00928 0.01028 1.99664 0.68323 0.74855 0.71039 0.57813 0.52735 0.22689 0.28279 0.37692 0.00299 0.00760 0.00539 0.00970 0.01167 1.99655 0.68801 0.75047 0.68632 0.58373 0.40019 0.14958 0.13074 0.32055 0.00574 0.00991 0.00865 0.01967 0.01613 1.99649 0.67260 0.72682 0.72283 0.63130 0.47949 0.21035 0.25466 0.42599 0.00299 0.00537 0.00491 0.00928 0.01006 1.99655 0.68315 0.73741 0.71790 0.59155 0.50932 0.28559 0.22305 0.35396 0.00574 0.00416 0.00660 0.01144 0.00840 0.53230 0.32996 0.00291 0.00607 0.00316 0.53286 0.33305 0.00379 0.00466 0.00360 0.53155 0.33415 0.00375 0.00487 0.00398 0.53341 0.32209 0.00728 0.00213 0.00251 1.99710 0.74775 0.90117 0.78848 0.84107 0.82558 0.51099 0.36307 0.45102 0.00638 0.00673 0.01018 0.00631 0.00933 1.99635 0.65896 0.70216 0.70261 0.67974 0.56269 0.29306 0.30684 0.26834 0.00546 0.00999 0.01331 0.00556 0.01171 0.52780 0.31815 0.00272 0.00381 0.00489 0.52895 0.32368 0.00536 0.00276 0.00263 0.52870 0.34198 0.00332 0.00470 0.00272 1.99633 0.65696 0.70852 0.69758 0.68743 0.55791 0.30863 0.29136 0.27245 0.00773 0.00919 0.01190 0.00314 0.01412 0.52833 0.31564 0.00273 0.00323 0.00498 0.52720 0.34487 0.00497 0.00321 0.00261 0.52931 0.32147 0.00384 0.00434 0.00267 1.99722 0.66526 0.78462 0.69073 0.61133 0.53976 0.11484 0.20590 0.35139 0.00392 0.00457 0.00524 0.00716 0.00898 1.99632 0.56996 0.66263 0.32466 0.42460 0.34089 0.10681 0.14002 0.15314 0.00937 0.01577 0.00608 0.01294 0.01217 1.99707 0.66768 0.76157 0.61433 0.66947 0.57831 0.22898 0.37515 0.31861 0.00406 0.00644 0.00444 0.00550 0.00572 1.99705 0.66580 0.76137 0.61814 0.66768 0.57703 0.23813 0.38012 0.32648 0.00408 0.00638 0.00433 0.00538 0.00572 1.99661 0.68521 0.77048 0.59874 0.64355 0.51723 0.22634 0.34589 0.29991 0.00673 0.00933 0.00501 0.00889 0.00686 0.52742 0.34909 0.00280 0.00452 0.00558 1.99662 0.68623 0.77231 0.59643 0.64120 0.51837 0.22365 0.34575 0.29959 0.00687 0.00939 0.00492 0.00793 0.00788 0.52884 0.35057 0.00278 0.00437 0.00566 0.53232 0.33596 0.00611 0.00266 0.00321 0.53235 0.33417 0.00583 0.00298 0.00314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H N C H H H C H H H C B C C C H C H H H -0.133138 -0.168231 0.233764 -0.153141 -0.134821 0.125594 0.122028 0.121714 0.132584 -0.465152 -0.216780 0.142640 0.136617 0.118586 -0.223253 0.145078 0.117141 0.138369 0.009071 0.224625 -0.237313 -0.257684 -0.120790 0.110587 -0.117142 0.107790 0.119738 0.121519 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.378369 -0.356938 -0.325167 -0.289282 -0.269873 -0.016731 0.069438 0.080058 0.162364 0.174046 1.285917 1.315608 1.109754 1.142431 1.477541 1.056823 1.311992 1.421842 1.299079 0.985963 5.414406592805D+02 -0.9482 1.7619 -0.3547 2.0321 -77.9682 -65.4896 -82.5113 0.2580 1.6450 -5.4395 -2.6452 9.8334 -7.1883 0.2580 1.6450 -5.4395 -399.4456 -600.8399 -65.7959 -133.2227 -226.4218 -18.2944 -143.2195 -236.9814 -44.8028 -1.3712 -3440.2143 -4652.9256 -473.6713 -1112.0511 -207.9255 -1085.6268 -76.6444 -230.7765 13.4039 -1490.6142 -717.5635 -938.4243 -18.6782 -92.8704 -399.8998 0 -545.0911759 5.888E-9 1.261E-5 -1.9666201,7.3109281,-5.344308,0.1918199,1.2230348,-4.0441189 C01 [X(C12H14B1N1)] -0.3730694 0.6931906 -0.1395401 -0.000003979 0.000011631 -0.000000752 -0.000006012 0.000011947 -0.000002067 -0.000020072 -0.000004796 -0.000011165 0.000011179 0.000020294 -0.000005150 0.000003749 -0.000008648 0.000010580 -0.000006381 0.000003080 0.000001211 -0.000002602 0.000000895 -0.000004313 -0.000000310 0.000000022 0.000004371 0.000000005 -0.000003656 0.000002474 -0.000017714 0.000023061 -0.000001884 0.000004358 -0.000001131 0.000015936 0.000000331 0.000000068 -0.000003287 0.000000696 -0.000001287 -0.000001960 0.000001199 -0.000000709 -0.000007006 0.000000876 -0.000012908 0.000004137 0.000000083 0.000006237 0.000004365 0.000003738 0.000002841 0.000006427 0.000003476 -0.000000672 -0.000007907 0.000044630 -0.000056906 0.000021250 -0.000014235 0.000041076 -0.000029052 0.000000621 -0.000008039 0.000009053 -0.000001962 -0.000011234 0.000005068 0.000001047 -0.000024131 -0.000009595 -0.000006881 0.000003102 0.000003588 -0.000002995 0.000015187 0.000010553 0.000007599 -0.000004560 -0.000003398 -0.000001345 0.000003208 -0.000002429 0.000000901 -0.000003972 -0.000009048 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.6029,.947,.8241;.7447,1.1905,1.0501;.6006,3.3438,-.0627;-.7585,3.0851,-.3047;-1.3418,1.8994,.1262;-1.0692,.0325,1.175;1.3397,.4407,1.5646;-1.3783,3.8219,-.8021;-2.3982,1.7332,-.065;1.1844,4.5491,-.4553;1.9538,5.3167,.5157;2.2923,4.6793,1.3316;2.8353,5.763,.0447;1.3413,6.1241,.9469;.4634,5.4026,-1.3772;.0867,4.821,-2.2215;-.3804,5.934,-.9062;1.1546,6.1546,-1.7678;1.3912,2.3493,.5808;2.9305,2.3282,.5838;3.9451,3.0424,-.4102;3.873,1.4801,1.5437;5.1748,2.6642,-.0308;3.7445,3.6929,-1.2536;5.1319,1.7387,1.157;3.6324,.846,2.3909;6.1142,2.9528,-.4968;6.0399,1.3518,1.6138; Gaussian 16 GINC-IRENE3496 ZOUBRITL Me_Borole_DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.6029,.947,.8241;.7447,1.1905,1.0501;.6006,3.3438,-.0627;-.7585,3.0851,-.3047;-1.3418,1.8994,.1262;-1.0692,.0325,1.175;1.3397,.4407,1.5646;-1.3783,3.8219,-.8021;-2.3982,1.7332,-.065;1.1844,4.5491,-.4553;1.9538,5.3167,.5157;2.2923,4.6793,1.3316;2.8353,5.763,.0447;1.3413,6.1241,.9469;.4634,5.4026,-1.3772;.0867,4.821,-2.2215;-.3804,5.934,-.9062;1.1546,6.1546,-1.7678;1.3913,2.3493,.5808;2.9305,2.3282,.5838;3.9451,3.0424,-.4102;3.873,1.4801,1.5437;5.1748,2.6642,-.0308;3.7445,3.6929,-1.2536;5.1319,1.7387,1.157;3.6324,.846,2.3909;6.1142,2.9528,-.4968;6.0399,1.3518,1.6138; Me_Borole_DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 4 5 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3879 1.393 1.0848 1.0868 1.4074 1.4045 1.3956 1.4242 1.3899 1.0837 1.0864 1.4575 1.4485 1.0893 1.0945 1.1013 1.0922 1.1028 1.0935 1.5394 1.5898 1.5903 1.3414 1.0839 1.3421 1.0852 1.5064 1.0876 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 11 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 15 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 118.465 120.8406 120.6923 119.1808 122.4258 118.3223 121.0208 119.1071 119.8685 120.6498 120.4838 118.8354 121.0678 119.9607 118.9502 119.2283 118.667 112.1149 110.7856 110.6851 110.6898 108.0989 107.9722 108.5105 110.4744 113.1402 108.5338 108.8402 107.9406 107.7487 118.071 116.5778 124.438 129.1059 126.9459 103.8139 106.3547 129.6457 123.9857 106.2121 130.6499 123.0597 111.7204 126.5742 121.7019 111.8611 126.4105 121.7284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 3 3 3 11 11 11 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 11 15 2 20 2 20 1 9 1 9 12 13 14 12 13 14 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 28 -178.0011 -1.123 1.4827 178.3608 -1.7488 179.9505 178.7666 0.4659 4.6535 -164.903 -178.4427 12.0008 -177.9989 -0.0498 2.6866 -179.3643 129.039 -13.8596 -51.6518 165.4497 -5.3344 163.3297 175.3431 -15.9928 0.9333 179.2509 -177.0491 1.2685 21.4425 141.3433 -98.3025 166.6004 -73.4989 46.8554 -47.5772 74.7282 -165.7389 167.0497 -70.645 48.8879 148.117 -26.9724 -20.7007 164.2099 -176.9163 1.7446 -0.9561 177.7048 177.876 -5.334 1.7983 178.5882 -0.1417 179.183 -178.8982 0.4265 -1.9729 177.9944 -179.0672 0.9001 1.4501 -178.519 -177.9125 2.1184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00115 0.00413 0.00487 0.00746 0.00851 0.00952 0.01293 0.01562 0.01630 0.01753 0.01812 0.02085 0.02177 0.02286 0.02473 0.02728 0.02886 0.03034 0.03110 0.03553 0.03654 0.06206 0.06346 0.06417 0.06463 0.08938 0.09452 0.10925 0.11110 0.11214 0.11852 0.12433 0.12632 0.12887 0.12984 0.13469 0.16510 0.16793 0.17177 0.17528 0.17780 0.18029 0.18702 0.19268 0.19412 0.20137 0.20368 0.21002 0.21859 0.24400 0.26329 0.28555 0.30523 0.31897 0.32193 0.33901 0.34521 0.34902 0.34966 0.36211 0.36238 0.36343 0.36380 0.36601 0.36759 0.36813 0.37052 0.37228 0.38867 0.39216 0.40142 0.44993 0.48242 0.49648 0.49849 0.52369 0.52837 0.59658 Angle between quadratic step and forces= 69.95 degrees. 1 2 0.00043834 0.00000016 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.62282 2.63231 2.04989 2.05370 2.65969 2.65421 2.63732 2.69129 2.62646 2.04782 2.05299 2.75419 2.73731 2.05845 2.06833 2.08123 2.06403 2.08394 2.06645 2.90911 3.00424 3.00526 2.53480 2.04821 2.53613 2.05075 2.84674 2.05519 2.05529 2.06760 2.10907 2.10648 2.08010 2.13673 2.06511 2.11221 2.07881 2.09210 2.10574 2.10284 2.07407 2.11303 2.09371 2.07607 2.08093 2.07113 1.95677 1.93357 1.93182 1.93190 1.88668 1.88447 1.89387 1.92814 1.97467 1.89427 1.89962 1.88392 1.88057 2.06073 2.03467 2.17185 2.25332 2.21562 1.81189 1.85624 2.26274 2.16396 1.85375 2.28027 2.14780 1.94989 2.20914 2.12410 1.95234 2.20628 2.12456 -3.10671 -0.01960 0.02588 3.11298 -0.03052 3.14073 3.12007 0.00813 0.08122 -2.87810 -3.11441 0.20945 -3.10667 -0.00087 0.04689 -3.13050 2.25215 -0.24190 -0.90149 2.88764 -0.09310 2.85064 3.06031 -0.27913 0.01629 3.12852 -3.09009 0.02214 0.37424 2.46691 -1.71570 2.90773 -1.28280 0.81778 -0.83038 1.30425 -2.89269 2.91557 -1.23299 0.85326 2.58513 -0.47076 -0.36130 2.86600 -3.08777 0.03045 -0.01669 3.10153 3.10452 -0.09310 0.03139 3.11695 -0.00247 3.12733 -3.12236 0.00744 -0.03443 3.10659 -3.12531 0.01571 0.02531 -3.11574 -3.10516 0.03697 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 0.00010 0.00001 -0.00000 0.00000 -0.00001 -0.00006 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00007 -0.00009 0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00004 0.00001 0.00003 -0.00000 -0.00004 0.00005 0.00007 0.00011 0.00007 -0.00002 0.00004 -0.00008 0.00003 0.00005 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00007 0.00002 -0.00007 0.00025 -0.00014 0.00008 -0.00008 -0.00001 0.00003 -0.00007 0.00003 -0.00002 0.00009 -0.00006 0.00000 -0.00003 0.00003 -0.00000 0.00003 -0.00003 0.00009 0.00007 0.00007 0.00005 -0.00008 -0.00008 -0.00006 -0.00006 0.00001 -0.00022 -0.00002 -0.00024 0.00018 0.00006 0.00009 -0.00004 -0.00018 -0.00061 -0.00008 -0.00052 -0.00009 0.00020 -0.00018 0.00011 -0.00000 -0.00000 0.00012 0.00012 -0.00078 -0.00073 -0.00078 -0.00035 -0.00030 -0.00035 0.00102 0.00105 0.00107 0.00061 0.00065 0.00067 0.00024 0.00047 -0.00001 0.00021 0.00033 0.00030 0.00014 0.00011 -0.00024 -0.00008 -0.00007 0.00009 -0.00017 0.00003 -0.00013 0.00006 -0.00002 0.00020 -0.00018 0.00005 0.00013 -0.00008 -0.00005 -0.00026 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 0.00010 0.00001 -0.00000 0.00000 -0.00001 -0.00006 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00007 -0.00009 0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00004 0.00001 0.00003 -0.00000 -0.00004 0.00005 0.00007 0.00011 0.00007 -0.00002 0.00004 -0.00008 0.00003 0.00005 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00007 0.00002 -0.00007 0.00025 -0.00014 0.00008 -0.00008 -0.00001 0.00003 -0.00007 0.00003 -0.00002 0.00009 -0.00006 0.00000 -0.00003 0.00003 -0.00000 0.00003 -0.00003 0.00009 0.00007 0.00007 0.00005 -0.00008 -0.00008 -0.00006 -0.00006 0.00001 -0.00022 -0.00002 -0.00024 0.00018 0.00006 0.00009 -0.00004 -0.00018 -0.00061 -0.00008 -0.00052 -0.00009 0.00020 -0.00018 0.00011 -0.00000 -0.00000 0.00012 0.00012 -0.00078 -0.00073 -0.00078 -0.00035 -0.00030 -0.00035 0.00102 0.00105 0.00107 0.00061 0.00065 0.00067 0.00024 0.00047 -0.00001 0.00021 0.00033 0.00030 0.00014 0.00011 -0.00024 -0.00008 -0.00007 0.00009 -0.00017 0.00003 -0.00013 0.00006 -0.00002 0.00020 -0.00018 0.00005 0.00013 -0.00008 -0.00005 -0.00026 2.62282 2.63229 2.04989 2.05369 2.65967 2.65418 2.63731 2.69140 2.62647 2.04782 2.05299 2.75417 2.73726 2.05845 2.06833 2.08122 2.06401 2.08394 2.06648 2.90904 3.00415 3.00536 2.53480 2.04820 2.53612 2.05074 2.84672 2.05519 2.05528 2.06764 2.10909 2.10642 2.08008 2.13674 2.06511 2.11214 2.07887 2.09211 2.10570 2.10285 2.07410 2.11303 2.09367 2.07612 2.08099 2.07124 1.95684 1.93355 1.93186 1.93182 1.88671 1.88452 1.89384 1.92817 1.97465 1.89430 1.89964 1.88385 1.88059 2.06066 2.03492 2.17172 2.25341 2.21554 1.81188 1.85627 2.26268 2.16399 1.85373 2.28036 2.14773 1.94989 2.20910 2.12413 1.95234 2.20631 2.12453 -3.10661 -0.01953 0.02595 3.11304 -0.03060 3.14065 3.12001 0.00807 0.08123 -2.87832 -3.11443 0.20921 -3.10649 -0.00081 0.04698 -3.13053 2.25198 -0.24251 -0.90158 2.88712 -0.09319 2.85084 3.06013 -0.27902 0.01629 3.12852 -3.08997 0.02226 0.37347 2.46618 -1.71648 2.90737 -1.28310 0.81743 -0.82936 1.30530 -2.89162 2.91618 -1.23234 0.85393 2.58537 -0.47029 -0.36130 2.86622 -3.08744 0.03075 -0.01654 3.10165 3.10428 -0.09318 0.03132 3.11705 -0.00264 3.12736 -3.12250 0.00750 -0.03446 3.10679 -3.12549 0.01576 0.02544 -3.11583 -3.10521 0.03671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001634 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.752326e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 4 5 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3879 1.393 1.0848 1.0868 1.4074 1.4045 1.3956 1.4242 1.3899 1.0837 1.0864 1.4575 1.4485 1.0893 1.0945 1.1013 1.0922 1.1028 1.0935 1.5394 1.5898 1.5903 1.3414 1.0839 1.3421 1.0852 1.5064 1.0876 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 11 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 15 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 118.465 120.8406 120.6923 119.1808 122.4258 118.3223 121.0208 119.1071 119.8685 120.6498 120.4838 118.8354 121.0678 119.9607 118.9502 119.2283 118.667 112.1149 110.7856 110.6851 110.6898 108.0989 107.9722 108.5105 110.4744 113.1402 108.5338 108.8402 107.9406 107.7487 118.071 116.5778 124.438 129.1059 126.9459 103.8139 106.3547 129.6457 123.9857 106.2121 130.6499 123.0597 111.7204 126.5742 121.7019 111.8611 126.4105 121.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 3 3 3 11 11 11 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 11 15 2 20 2 20 1 9 1 9 12 13 14 12 13 14 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 -178.0011 -1.123 1.4827 178.3608 -1.7488 179.9505 178.7666 0.4659 4.6535 -164.903 -178.4427 12.0008 -177.9989 -0.0498 2.6866 -179.3643 129.039 -13.8596 -51.6518 165.4497 -5.3344 163.3297 175.3431 -15.9928 0.9333 179.2509 -177.0491 1.2685 21.4425 141.3433 -98.3025 166.6004 -73.4989 46.8554 -47.5772 74.7282 -165.7389 167.0497 -70.645 48.8879 148.117 -26.9724 -20.7007 164.2099 -176.9163 1.7446 -0.9561 177.7048 177.876 -5.334 1.7983 178.5882 -0.1417 179.183 -178.8982 0.4265 -1.9729 177.9944 -179.0672 0.9001 1.4501 -178.519 -177.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.387936 0.000000 2.824835 2.428090 0.000000 2.422856 2.772122 1.404549 0.000000 1.392958 2.389485 2.427928 1.389865 0.000000 1.084754 2.155626 3.909536 3.406493 2.158600 0.000000 2.139694 1.086769 3.409195 3.858773 3.374546 2.474091 0.000000 3.392794 3.855089 2.165949 1.083661 2.135147 4.285260 4.941810 0.000000 2.152230 3.378767 3.403986 2.138633 1.086396 2.489225 4.277690 2.438468 0.000000 4.219809 3.706704 1.395607 2.437387 3.706820 5.304321 4.580792 2.686331 4.573486 0.000000 5.072163 4.332791 2.461359 3.606964 4.763490 6.123398 5.025279 3.882544 5.667392 1.457453 0.000000 4.750787 3.826988 2.567006 3.811371 4.731519 5.737296 4.350618 4.331379 5.712350 2.106535 1.089285 0.000000 5.968464 5.127235 3.295123 4.495414 5.690500 7.025692 5.733568 4.715861 6.606135 2.109282 1.094511 1.767839 0.000000 5.531553 4.970609 3.049295 3.900196 5.071552 6.555160 5.716941 3.969294 5.855613 2.114557 1.101342 1.771957 1.782219 0.000000 5.082876 4.869563 2.446529 2.830906 4.217947 6.140034 5.834670 2.494218 4.834781 1.448522 2.410795 3.347493 2.788890 2.586984 0.000000 4.975864 4.931146 2.665773 2.720575 4.010937 5.983394 5.923815 2.271379 4.512175 2.097147 3.350213 4.184356 3.684790 3.648343 1.092239 0.000000 5.283409 5.252972 2.895382 2.936174 4.274115 6.295498 6.264248 2.338320 4.735617 2.137713 2.802059 3.704767 3.357737 2.536584 1.102772 1.785223 0.000000 6.076669 5.722778 3.333863 3.901546 5.284431 7.147320 6.617253 3.576227 5.922021 2.073879 2.560299 3.616217 2.502696 2.721221 1.093516 1.767647 1.774008 0.000000 2.449934 1.407448 1.424171 2.438669 2.806870 3.431316 2.147866 3.428015 3.893168 2.440423 3.021022 2.608580 3.745136 3.792891 3.744028 3.957756 4.266193 4.477976 0.000000 3.801384 2.507899 2.622558 3.869289 4.318098 4.649430 2.656232 4.766300 5.400989 3.010184 3.144816 2.548407 3.478106 4.131157 4.402781 4.708554 5.117057 4.829599 1.539434 0.000000 5.157353 3.975458 3.375931 4.704965 5.435540 6.059268 4.178150 5.394387 6.486201 3.145420 3.161471 2.906055 2.973206 4.256543 4.316038 4.618527 5.226592 4.394950 2.825706 1.589777 0.000000 4.564622 3.180240 4.094225 5.238714 5.420301 5.163023 2.738352 6.209928 6.479268 4.543561 4.411349 3.574760 4.654768 5.322874 5.961879 6.298747 6.628078 6.340897 2.800351 1.590314 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4.575010 4.352118 5.909427 6.221615 6.541752 7.157840 6.038566 4.881768 3.419566 2.172677 3.369775 1.087558 2.595391 2.274641 4.351616 0.000000 6.701810 5.327581 6.030307 7.273501 7.550008 7.243783 4.787974 8.183372 8.611993 6.170920 5.798499 5.019657 5.673600 6.730295 7.513535 7.885720 8.280559 7.639908 4.865413 3.417981 3.367925 2.171823 2.274968 4.355658 1.087611 2.579891 2.650127 0.000000 1.0170306 0.5772990 0.3957422 1 -545.091175937 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1341650307. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.22D-14 1.15D-09 XBig12= 1.07D+02 4.69D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.22D-14 1.15D-09 XBig12= 8.68D+00 6.48D-01. 84 vectors produced by pass 2 Test12= 1.22D-14 1.15D-09 XBig12= 3.09D-01 1.36D-01. 84 vectors produced by pass 3 Test12= 1.22D-14 1.15D-09 XBig12= 2.66D-03 5.74D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.15D-09 XBig12= 1.36D-05 4.89D-04. 84 vectors produced by pass 5 Test12= 1.22D-14 1.15D-09 XBig12= 5.90D-08 2.76D-05. 77 vectors produced by pass 6 Test12= 1.22D-14 1.15D-09 XBig12= 2.87D-10 1.76D-06. 14 vectors produced by pass 7 Test12= 1.22D-14 1.15D-09 XBig12= 1.22D-12 9.82D-08. 3 vectors produced by pass 8 Test12= 1.22D-14 1.15D-09 XBig12= 5.30D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 598 with 87 vectors. Isotropic polarizability for W= 0.000000 165.81 Bohr**3. 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0.06370 0.01000 -0.01811 -0.00122 -0.00622 0.00493 -0.00126 -0.00789 0.01072 -0.10537 0.00028 -0.00007 -0.00018 -0.00010 -0.00033 -0.00016 -0.00033 -0.00038 0.00077 0.00042 0.00050 0.00034 -0.00126 -0.00521 -0.00096 -0.00600 0.00371 -0.00072 0.01223 0.00484 -0.00188 0.00004 -0.00047 -0.00410 -0.00030 -0.00466 0.00323 -0.00001 0.01014 0.00188 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67323 0.74383 0.70935 0.62260 0.48561 0.19937 0.27862 0.38992 0.00397 0.00631 0.00426 0.00928 0.01028 1.99664 0.68323 0.74855 0.71039 0.57813 0.52735 0.22689 0.28279 0.37691 0.00299 0.00760 0.00539 0.00970 0.01167 1.99655 0.68801 0.75047 0.68632 0.58373 0.40019 0.14958 0.13074 0.32055 0.00574 0.00991 0.00865 0.01967 0.01613 1.99649 0.67260 0.72682 0.72283 0.63130 0.47949 0.21035 0.25466 0.42599 0.00299 0.00537 0.00491 0.00928 0.01006 1.99655 0.68315 0.73741 0.71790 0.59155 0.50932 0.28559 0.22305 0.35396 0.00574 0.00416 0.00660 0.01144 0.00840 0.53230 0.32996 0.00291 0.00607 0.00316 0.53286 0.33305 0.00379 0.00466 0.00360 0.53155 0.33415 0.00375 0.00487 0.00398 0.53341 0.32209 0.00728 0.00213 0.00251 1.99710 0.74775 0.90117 0.78848 0.84107 0.82558 0.51099 0.36307 0.45102 0.00638 0.00673 0.01018 0.00631 0.00933 1.99635 0.65896 0.70216 0.70261 0.67974 0.56269 0.29306 0.30684 0.26834 0.00546 0.00999 0.01331 0.00556 0.01171 0.52780 0.31815 0.00272 0.00381 0.00489 0.52895 0.32368 0.00536 0.00276 0.00263 0.52870 0.34198 0.00332 0.00470 0.00272 1.99633 0.65696 0.70852 0.69758 0.68743 0.55791 0.30863 0.29136 0.27245 0.00773 0.00919 0.01190 0.00314 0.01412 0.52833 0.31564 0.00273 0.00323 0.00498 0.52720 0.34487 0.00497 0.00321 0.00261 0.52931 0.32147 0.00384 0.00434 0.00267 1.99722 0.66526 0.78462 0.69073 0.61133 0.53976 0.11484 0.20590 0.35139 0.00392 0.00457 0.00524 0.00716 0.00898 1.99632 0.56996 0.66263 0.32466 0.42460 0.34089 0.10681 0.14002 0.15314 0.00937 0.01577 0.00608 0.01294 0.01217 1.99707 0.66768 0.76157 0.61433 0.66947 0.57831 0.22898 0.37515 0.31861 0.00406 0.00644 0.00444 0.00550 0.00572 1.99705 0.66580 0.76137 0.61814 0.66768 0.57703 0.23813 0.38012 0.32648 0.00408 0.00638 0.00433 0.00538 0.00572 1.99661 0.68521 0.77048 0.59874 0.64355 0.51723 0.22634 0.34589 0.29991 0.00673 0.00933 0.00501 0.00889 0.00686 0.52742 0.34909 0.00280 0.00452 0.00558 1.99662 0.68623 0.77231 0.59643 0.64120 0.51837 0.22365 0.34575 0.29959 0.00687 0.00939 0.00492 0.00793 0.00788 0.52884 0.35057 0.00278 0.00437 0.00566 0.53232 0.33596 0.00611 0.00266 0.00321 0.53235 0.33418 0.00583 0.00298 0.00314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H N C H H H C H H H C B C C C H C H H H -0.133138 -0.168231 0.233764 -0.153141 -0.134821 0.125594 0.122028 0.121714 0.132584 -0.465152 -0.216780 0.142640 0.136617 0.118586 -0.223253 0.145078 0.117141 0.138369 0.009071 0.224625 -0.237313 -0.257684 -0.120790 0.110587 -0.117142 0.107790 0.119738 0.121519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 15 19 20 21 22 23 25 C C C C C N C C C B C C C C -0.007544 -0.046203 0.233764 -0.031427 -0.002237 -0.465152 0.181063 0.177335 0.009071 0.224625 -0.126727 -0.149894 -0.001052 0.004377 -0.00000 231.152 4.977 160.022 15.135 -43.607 106.245 206.055 7.664 152.901 11.074 -37.956 113.504 -8.5446 -4.1920 -0.0008 -0.0003 -0.0003 2.3898 53.0428 61.9718 85.4469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.8983 61.9649 85.4428 113.2422 131.2879 177.7519 191.0832 241.1300 290.8545 305.2908 325.6764 342.5346 398.0342 428.2112 460.5818 523.6088 545.3600 563.0053 620.2286 651.4377 721.3373 751.4448 759.0741 776.3306 787.6121 793.2479 803.3654 888.6685 922.1157 984.2733 989.1427 996.6789 1012.8550 1014.1122 1019.5583 1048.6417 1089.6336 1092.0723 1112.3804 1124.1716 1136.4153 1147.7330 1169.8373 1196.8265 1205.0369 1255.8044 1300.4376 1312.4355 1334.1994 1358.8107 1394.7330 1407.3230 1456.9011 1478.0151 1495.7785 1502.0681 1511.3432 1514.9605 1532.7668 1553.6599 1634.2847 1640.5093 1668.6925 1680.5560 2994.5383 3005.6066 3104.9542 3110.8075 3161.6362 3186.2206 3194.2051 3205.8552 3206.5554 3211.5445 3233.0097 3235.5157 3245.9014 3249.9137 3.2021 3.9663 3.3192 2.8868 2.3560 1.9194 4.0563 2.1379 1.5469 2.6777 3.9425 2.2979 2.6787 2.4627 3.6795 4.1546 3.7886 3.2346 2.5088 5.4573 5.5022 2.0184 3.4409 1.4269 1.7021 2.5364 3.0042 1.4774 2.5634 1.4022 3.0707 3.9827 1.3762 1.3040 1.2687 2.9458 1.6615 1.5707 1.2639 1.2089 1.2686 1.8135 1.4387 1.3580 1.3358 2.3023 4.0534 1.9018 1.5679 4.4616 1.9810 2.5971 1.1767 1.3605 1.1325 1.5424 1.0641 1.1725 1.4372 1.6782 7.3051 6.2082 5.6651 5.7677 1.0536 1.0526 1.0876 1.0822 1.1041 1.0986 1.0874 1.0863 1.0893 1.0906 1.1008 1.0956 1.0941 1.0994 0.0053 0.0090 0.0143 0.0218 0.0239 0.0357 0.0873 0.0732 0.0771 0.1470 0.2464 0.1588 0.2500 0.2661 0.4599 0.6711 0.6639 0.6041 0.5686 1.3645 1.6868 0.6715 1.1681 0.5067 0.6221 0.9404 1.1424 0.6874 1.2842 0.8004 1.7701 2.3309 0.8318 0.7901 0.7770 1.9086 1.1623 1.1037 0.9215 0.9001 0.9653 1.4075 1.1600 1.1461 1.1429 2.1392 4.0387 1.9300 1.6445 4.8536 2.2705 3.0305 1.4716 1.7511 1.4929 2.0504 1.4320 1.5855 1.9894 2.3868 11.4956 9.8440 9.2941 9.5975 5.5666 5.6026 6.1777 6.1704 6.5024 6.5713 6.5370 6.5780 6.5992 6.6273 6.7789 6.7578 6.7914 6.8413 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AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.6029,.947,.8241;.7447,1.1905,1.0501;.6006,3.3438,-.0627;-.7585,3.0851,-.3047;-1.3418,1.8994,.1262;-1.0692,.0325,1.175;1.3397,.4407,1.5646;-1.3783,3.8219,-.8021;-2.3982,1.7332,-.065;1.1844,4.5491,-.4553;1.9538,5.3167,.5157;2.2923,4.6793,1.3316;2.8353,5.763,.0447;1.3413,6.1241,.9469;.4634,5.4026,-1.3772;.0867,4.821,-2.2215;-.3804,5.934,-.9062;1.1546,6.1546,-1.7678;1.3912,2.3493,.5808;2.9305,2.3282,.5838;3.9451,3.0424,-.4102;3.873,1.4801,1.5437;5.1748,2.6642,-.0308;3.7445,3.6929,-1.2536;5.1319,1.7387,1.157;3.6324,.846,2.3909;6.1142,2.9528,-.4968;6.0399,1.3518,1.6138; Gaussian 16 GINC-IRENE3496 ZOUBRITL Me_Borole ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.6029,.947,.8241;.7447,1.1905,1.0501;.6006,3.3438,-.0627;-.7585,3.0851,-.3047;-1.3418,1.8994,.1262;-1.0692,.0325,1.175;1.3397,.4407,1.5646;-1.3783,3.8219,-.8021;-2.3982,1.7332,-.065;1.1844,4.5491,-.4553;1.9538,5.3167,.5157;2.2923,4.6793,1.3316;2.8353,5.763,.0447;1.3413,6.1241,.9469;.4634,5.4026,-1.3772;.0867,4.821,-2.2215;-.3804,5.934,-.9062;1.1546,6.1546,-1.7678;1.3913,2.3493,.5808;2.9305,2.3282,.5838;3.9451,3.0424,-.4102;3.873,1.4801,1.5437;5.1748,2.6642,-.0308;3.7445,3.6929,-1.2536;5.1319,1.7387,1.157;3.6324,.846,2.3909;6.1142,2.9528,-.4968;6.0399,1.3518,1.6138; NProcShared=64 Mem=60GB OldChk=Me_Borole_DZ.chk Chk=Me_Borole.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Borole Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Borole.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00416 0.00478 0.00752 0.00841 0.00951 0.01293 0.01557 0.01613 0.01731 0.01810 0.02069 0.02173 0.02285 0.02472 0.02728 0.02877 0.03041 0.03130 0.03556 0.03707 0.06226 0.06347 0.06418 0.06461 0.08752 0.09401 0.10936 0.11090 0.11214 0.11844 0.12430 0.12627 0.12860 0.12909 0.13434 0.16538 0.16803 0.17172 0.17497 0.17787 0.18066 0.18701 0.19257 0.19399 0.20090 0.20284 0.20892 0.21652 0.23943 0.26323 0.28590 0.30533 0.31881 0.32194 0.33900 0.34517 0.34863 0.34996 0.36215 0.36280 0.36344 0.36372 0.36603 0.36715 0.36820 0.36990 0.37145 0.38673 0.39220 0.39993 0.44767 0.48198 0.49373 0.49777 0.52362 0.53098 0.59618 -2.72343308e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.61892 2.62871 2.04744 2.05109 2.65713 2.65263 2.62882 2.68975 2.62220 2.04494 2.05065 2.75369 2.73689 2.05592 2.06576 2.07915 2.06168 2.08175 2.06368 2.90484 3.00236 3.00350 2.53094 2.04618 2.53225 2.04848 2.84548 2.05286 2.05292 2.06766 2.10880 2.10667 2.07964 2.13620 2.06613 2.11210 2.07613 2.09492 2.10667 2.10312 2.07286 2.11349 2.09341 2.07591 2.08362 2.07359 1.95895 1.93585 1.93146 1.92679 1.88777 1.88559 1.89502 1.93008 1.97044 1.89326 1.90144 1.88377 1.88232 2.06177 2.03243 2.17093 2.25521 2.21763 1.80836 1.85895 2.26308 2.16096 1.85675 2.27957 2.14559 1.94905 2.20643 2.12765 1.95091 2.20411 2.12816 -3.10379 -0.01611 0.02593 3.11361 -0.03536 3.13601 3.11809 0.00627 0.08513 -2.86247 -3.10998 0.22560 -3.09451 0.01141 0.05553 -3.12173 2.27896 -0.22812 -0.87118 2.90493 -0.10288 2.82801 3.04708 -0.30522 0.01498 3.12709 -3.09155 0.02056 0.36865 2.46393 -1.72082 2.91444 -1.27346 0.82497 -0.84031 1.29511 -2.90296 2.89332 -1.25445 0.83067 2.58075 -0.48171 -0.35335 2.86738 -3.09474 0.02564 -0.01810 3.10227 3.11252 -0.08344 0.03399 3.12121 -0.00257 3.12746 -3.12450 0.00553 -0.03726 3.10515 -3.12968 0.01273 0.02727 -3.11510 -3.10337 0.03745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00005 0.00007 -0.00007 -0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00004 -0.00005 0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00000 -0.00002 0.00002 -0.00006 -0.00003 -0.00005 -0.00001 -0.00018 0.00012 -0.00020 0.00011 0.00007 0.00003 0.00008 0.00005 -0.00000 0.00001 -0.00004 -0.00002 0.00101 0.00098 0.00093 0.00073 0.00070 0.00064 -0.00016 -0.00015 -0.00015 0.00014 0.00015 0.00015 0.00015 0.00011 0.00019 0.00014 -0.00004 0.00008 -0.00000 0.00012 0.00003 0.00007 -0.00001 0.00003 0.00001 0.00003 -0.00010 -0.00008 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 0.00003 0.00004 0.00002 0.00003 0.00003 0.00005 0.00003 0.00005 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00009 -0.00000 0.00007 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00010 0.00009 -0.00012 0.00003 -0.00004 0.00013 -0.00009 -0.00003 -0.00002 0.00004 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 -0.00015 0.00003 -0.00015 0.00009 0.00006 0.00006 0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00007 0.00011 -0.00010 0.00008 -0.00000 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00005 0.00004 0.00001 0.00005 -0.00004 -0.00005 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00006 -0.00021 -0.00024 0.00000 -0.00020 0.00002 -0.00018 0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00006 0.00015 0.00012 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00004 0.00006 0.00007 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00004 -0.00005 -0.00002 -0.00007 0.00006 -0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00008 0.00010 -0.00009 -0.00000 -0.00001 0.00008 -0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00016 0.00001 -0.00013 0.00003 0.00004 0.00001 0.00002 -0.00022 0.00009 -0.00020 0.00011 0.00000 0.00014 -0.00002 0.00013 -0.00001 0.00000 -0.00002 -0.00001 0.00106 0.00099 0.00097 0.00077 0.00071 0.00069 -0.00020 -0.00020 -0.00021 0.00010 0.00010 0.00009 0.00012 0.00004 -0.00002 -0.00010 -0.00004 -0.00012 0.00002 -0.00006 0.00006 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 2.61892 2.62871 2.04744 2.05109 2.65713 2.65263 2.62885 2.68976 2.62221 2.04494 2.05065 2.75371 2.73690 2.05592 2.06575 2.07916 2.06168 2.08175 2.06368 2.90486 3.00237 3.00352 2.53095 2.04617 2.53225 2.04848 2.84548 2.05286 2.05292 2.06766 2.10880 2.10667 2.07963 2.13622 2.06612 2.11210 2.07612 2.09493 2.10668 2.10312 2.07285 2.11348 2.09342 2.07591 2.08354 2.07355 1.95890 1.93583 1.93138 1.92685 1.88777 1.88563 1.89501 1.93008 1.97045 1.89326 1.90143 1.88378 1.88231 2.06175 2.03238 2.17101 2.25531 2.21754 1.80835 1.85894 2.26316 2.16089 1.85676 2.27956 2.14559 1.94906 2.20642 2.12765 1.95090 2.20412 2.12817 -3.10380 -0.01610 0.02592 3.11363 -0.03536 3.13600 3.11808 0.00626 0.08511 -2.86263 -3.10997 0.22547 -3.09449 0.01145 0.05554 -3.12171 2.27874 -0.22803 -0.87138 2.90504 -0.10288 2.82815 3.04706 -0.30509 0.01498 3.12710 -3.09156 0.02056 0.36971 2.46493 -1.71985 2.91522 -1.27275 0.82565 -0.84051 1.29491 -2.90317 2.89342 -1.25435 0.83076 2.58087 -0.48166 -0.35338 2.86728 -3.09478 0.02552 -0.01808 3.10221 3.11258 -0.08340 0.03398 3.12120 -0.00259 3.12743 -3.12446 0.00557 -0.03726 3.10514 -3.12967 0.01273 0.02729 -3.11508 -3.10334 0.03748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001649 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.336974e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 4 5 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3859 1.3911 1.0835 1.0854 1.4061 1.4037 1.3911 1.4234 1.3876 1.0821 1.0852 1.4572 1.4483 1.0879 1.0932 1.1002 1.091 1.1016 1.0921 1.5372 1.5888 1.5894 1.3393 1.0828 1.34 1.084 1.5058 1.0863 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 11 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 15 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 118.4681 120.8253 120.703 119.1544 122.3954 118.3804 121.0147 118.9534 120.0302 120.7034 120.4998 118.766 121.0939 119.9436 118.9409 119.3827 118.8078 112.2397 110.9158 110.6644 110.3967 108.1613 108.0361 108.5765 110.5855 112.8981 108.4759 108.9443 107.9323 107.8492 118.1305 116.4496 124.3852 129.2141 127.0607 103.6111 106.5099 129.6647 123.814 106.384 130.6096 122.933 111.6722 126.4193 121.9052 111.7788 126.2864 121.9349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 3 3 3 11 11 11 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 11 15 2 20 2 20 1 9 1 9 12 13 14 12 13 14 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 -177.834 -0.923 1.4857 178.3967 -2.0258 179.6802 178.6536 0.3595 4.8773 -164.0076 -178.1889 12.9262 -177.3025 0.6537 3.1818 -178.862 130.5746 -13.0701 -49.9149 166.4405 -5.8946 162.033 174.5848 -17.4876 0.8585 179.1693 -177.1326 1.1782 21.1223 141.173 -98.5959 166.9852 -72.9641 47.2671 -48.146 74.2045 -166.3271 165.775 -71.8745 47.5939 147.8659 -27.5998 -20.2457 164.2886 -177.3154 1.4688 -1.0371 177.7471 178.3341 -4.7809 1.9474 178.8324 -0.1474 179.1904 -179.0209 0.3168 -2.1347 177.9119 -179.3173 0.7293 1.5624 -178.4819 -177.8099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0.000000 1.387936 0.000000 2.824835 2.428090 0.000000 2.422856 2.772122 1.404549 0.000000 1.392958 2.389485 2.427928 1.389865 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88475 0.23366 0.21963 0.19087 0.74863 0.52390 0.50509 0.46857 0.45540 0.18370 0.26697 0.33608 0.27273 0.04714 0.07865 0.03464 0.00656 0.01107 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0.26633 0.83415 0.64453 0.57217 0.61040 0.68322 0.47521 0.33376 0.42860 -0.42136 -0.09551 -0.11163 -0.05281 0.00558 0.00569 0.00890 0.00554 0.00834 1.10438 0.88489 0.21395 0.21466 0.20633 0.73906 0.51254 0.51174 0.49502 0.50217 0.28876 0.31798 0.26672 0.09486 0.01346 -0.01309 0.03076 0.00812 0.01433 0.01849 0.00821 0.01645 0.27334 0.47370 0.05286 -0.01056 0.00564 0.00771 0.00952 0.27353 0.47639 0.03849 -0.01306 0.01013 0.00553 0.00529 0.27190 0.48360 0.06447 -0.00383 0.00647 0.00896 0.00549 1.10435 0.88492 0.21628 0.21199 0.20934 0.73734 0.51591 0.50803 0.50126 0.49106 0.30784 0.29229 0.27014 0.09663 0.00328 0.00044 -0.01033 0.01173 0.01282 0.01656 0.00505 0.01979 0.27297 0.47693 0.05235 0.00639 0.00571 0.00642 0.00958 0.27170 0.47711 0.05855 -0.00938 0.00956 0.00601 0.00530 0.27288 0.48168 0.04479 -0.00240 0.00748 0.00865 0.00530 1.10437 0.88470 0.24156 0.21192 0.18524 0.74305 0.55907 0.49759 0.46062 0.50023 0.24305 0.24062 0.35403 -0.27641 -0.07485 -0.31295 -0.11378 0.00660 0.00846 0.00894 0.01385 0.01516 1.13282 0.85370 0.21921 0.09998 0.13529 0.66338 0.42700 0.23343 0.31043 0.26174 -0.09475 0.09933 0.05491 0.13056 0.07015 0.02874 0.03856 0.02086 0.03640 0.01112 0.02663 0.02832 1.10444 0.88458 0.24168 0.18796 0.20683 0.74647 0.53960 0.44816 0.47936 0.54427 0.22898 0.35679 0.33714 0.13312 -0.00587 0.00718 0.10512 0.00664 0.01108 0.00682 0.00870 0.00956 1.10443 0.88459 0.24203 0.18849 0.20611 0.74430 0.53832 0.45170 0.47871 0.54315 0.24543 0.35806 0.33967 -0.07737 -0.05254 0.02689 0.06581 0.00663 0.01099 0.00654 0.00834 0.00964 1.10457 0.88455 0.24629 0.18154 0.19692 0.76478 0.53100 0.44734 0.47640 0.48065 0.21959 0.29431 0.24856 -0.32688 0.09733 0.03086 -0.02790 0.01137 0.01517 0.00785 0.01416 0.01094 0.27121 0.48119 0.04678 -0.01768 0.00596 0.00889 0.01070 1.10458 0.88454 0.24711 0.18068 0.19615 0.76589 0.53296 0.44483 0.47510 0.47962 0.21445 0.29850 0.24914 0.09234 0.03259 0.03495 -0.03248 0.01164 0.01529 0.00759 0.01265 0.01252 0.27087 0.48819 0.05458 -0.02566 0.00584 0.00873 0.01103 0.27174 0.49406 0.03685 -0.05769 0.01158 0.00578 0.00681 0.27171 0.49409 0.03536 -0.04738 0.01111 0.00635 0.00667 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H N C H H H C H H H C B C C C H C H H H -0.611926 -0.024375 -0.489030 -0.302843 -0.361732 0.220286 0.199444 0.180612 0.229132 0.275176 -0.449789 0.187800 0.203706 0.162940 -0.406708 0.169647 0.181153 0.181607 0.498939 0.212209 -0.588617 -0.329924 0.090619 0.192949 -0.260651 0.186424 0.230867 0.222085 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.388742 -0.366913 -0.334713 -0.299991 -0.278396 -0.029095 0.038827 0.048013 0.048940 0.050502 1.303839 1.319415 1.110914 1.136917 1.478421 1.028751 0.151169 0.278090 0.158300 0.854437 5.427696479329D+02 -0.9137 1.9233 -0.4654 2.1795 -79.3542 -66.5073 -84.8211 0.6155 1.6504 -6.3348 -2.4600 10.3869 -7.9269 0.6155 1.6504 -6.3348 -405.4568 -610.9790 -68.7201 -135.9860 -230.0697 -19.6569 -147.3172 -243.2154 -48.9852 -2.6856 -3490.7278 -4736.4137 -500.1464 -1128.3546 -213.4820 -1108.2942 -93.5991 -238.8152 5.7274 -1525.8498 -741.1041 -961.8801 -27.9555 -102.1119 -411.4507 0 -545.2093148 2.793E-9 2.864E-6 -1.8289612,7.7223981,-5.8934369,0.4576082,1.2270186,-4.7097819 C01 [X(C12H14B1N1)] -0.3594727 0.7566786 -0.1830905 -0.000000278 -0.000002860 0.000003180 0.000000911 -0.000000209 0.000000531 0.000000554 0.000001898 0.000000096 -0.000003871 0.000000498 0.000001043 -0.000003522 0.000002523 0.000000997 -0.000000633 -0.000001281 0.000001391 0.000001705 -0.000001710 -0.000000129 -0.000002086 0.000002357 0.000001283 -0.000001982 0.000000692 0.000001739 -0.000002345 0.000000695 0.000001714 -0.000003810 0.000007596 0.000002333 0.000004158 -0.000010495 -0.000000728 -0.000000835 0.000003355 -0.000000656 0.000003385 0.000000697 0.000002069 -0.000000597 0.000000649 0.000001611 -0.000001666 0.000000963 0.000000739 -0.000001030 0.000001805 0.000002417 -0.000000071 0.000003158 0.000001647 0.000006165 -0.000001597 -0.000000839 0.000000741 0.000001034 -0.000001140 -0.000008492 0.000004645 -0.000001402 -0.000002773 -0.000002581 -0.000000892 0.000002275 -0.000001734 -0.000001638 0.000007977 -0.000004610 -0.000002753 0.000002146 -0.000000519 -0.000004159 0.000000452 -0.000002434 -0.000000890 0.000001128 -0.000000611 -0.000003966 0.000002396 -0.000001923 -0.000003596 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.6,.9529,.8271;.7433,1.2008,1.0609;.6023,3.3454,-.0666;-.7515,3.0767,-.3221;-1.3336,1.8945,.1128;-1.0664,.0418,1.1823;1.3346,.4575,1.5862;-1.3687,3.8036,-.8337;-2.3859,1.7222,-.0885;1.1785,4.5519,-.4506;1.9613,5.3102,.5167;2.3085,4.6686,1.3239;2.8357,5.7592,.0383;1.3522,6.1133,.9578;.4548,5.4114,-1.3644;.0867,4.8402,-2.2179;-.3932,5.9274,-.8868;1.1413,6.1729,-1.7403;1.3898,2.356,.5869;2.9267,2.3276,.5827;3.9416,3.0295,-.418;3.8718,1.4886,1.5466;5.1704,2.6559,-.0381;3.7426,3.6724,-1.2662;5.1289,1.7431,1.1588;3.6332,.8605,2.3973;6.1061,2.9412,-.5104;6.0344,1.3595,1.6206; Gaussian 16 GINC-IRENE3496 ZOUBRITL Me_Borole ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.6,.9529,.8271;.7433,1.2008,1.0609;.6023,3.3454,-.0666;-.7515,3.0767,-.3221;-1.3336,1.8945,.1128;-1.0664,.0418,1.1823;1.3346,.4575,1.5862;-1.3687,3.8036,-.8337;-2.3859,1.7222,-.0885;1.1785,4.5519,-.4506;1.9613,5.3102,.5167;2.3085,4.6686,1.3239;2.8357,5.7592,.0383;1.3522,6.1133,.9578;.4548,5.4114,-1.3644;.0867,4.8402,-2.2179;-.3932,5.9274,-.8868;1.1413,6.1729,-1.7403;1.3898,2.356,.5869;2.9267,2.3276,.5827;3.9416,3.0295,-.418;3.8718,1.4886,1.5466;5.1704,2.6559,-.0381;3.7426,3.6724,-1.2662;5.1289,1.7431,1.1588;3.6332,.8605,2.3973;6.1061,2.9412,-.5104;6.0344,1.3595,1.6206; Me_Borole Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 4 5 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3859 1.3911 1.0835 1.0854 1.4061 1.4037 1.3911 1.4234 1.3876 1.0821 1.0852 1.4572 1.4483 1.0879 1.0932 1.1002 1.091 1.1016 1.0921 1.5372 1.5888 1.5894 1.3393 1.0828 1.34 1.084 1.5058 1.0863 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 11 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 15 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 118.4681 120.8253 120.703 119.1544 122.3954 118.3804 121.0147 118.9534 120.0302 120.7034 120.4998 118.766 121.0939 119.9436 118.9409 119.3827 118.8078 112.2397 110.9158 110.6644 110.3967 108.1613 108.0361 108.5765 110.5855 112.8981 108.4759 108.9443 107.9323 107.8492 118.1305 116.4496 124.3852 129.2141 127.0607 103.6111 106.5099 129.6647 123.814 106.384 130.6096 122.933 111.6722 126.4193 121.9052 111.7788 126.2864 121.9349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 3 3 3 11 11 11 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 11 15 2 20 2 20 1 9 1 9 12 13 14 12 13 14 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 28 -177.834 -0.923 1.4857 178.3967 -2.0258 179.6802 178.6536 0.3595 4.8773 -164.0076 -178.1889 12.9262 -177.3025 0.6537 3.1818 -178.862 130.5746 -13.0701 -49.9149 166.4405 -5.8946 162.033 174.5848 -17.4876 0.8585 179.1693 -177.1326 1.1782 21.1223 141.173 -98.5959 166.9852 -72.9641 47.2671 -48.146 74.2045 -166.3271 165.775 -71.8745 47.5939 147.8659 -27.5998 -20.2457 164.2886 -177.3154 1.4688 -1.0371 177.7471 178.3341 -4.7809 1.9474 178.8324 -0.1474 179.1904 -179.0209 0.3168 -2.1347 177.9119 -179.3173 0.7293 1.5624 -178.4819 -177.8099 2.1459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00140 0.00445 0.00483 0.00683 0.00849 0.00940 0.01267 0.01534 0.01581 0.01707 0.01790 0.02064 0.02135 0.02257 0.02444 0.02741 0.02863 0.03023 0.03094 0.03490 0.03548 0.06139 0.06185 0.06281 0.06322 0.08329 0.09200 0.10647 0.10819 0.11060 0.11728 0.12246 0.12355 0.12599 0.12663 0.13195 0.15947 0.16539 0.17021 0.17231 0.17563 0.17874 0.18471 0.19065 0.19263 0.19692 0.20060 0.20648 0.21526 0.23877 0.25681 0.28036 0.30137 0.31508 0.31823 0.33486 0.34140 0.34409 0.34446 0.35673 0.35696 0.35792 0.35862 0.36024 0.36182 0.36248 0.36465 0.36535 0.37973 0.38652 0.39125 0.43604 0.47251 0.47980 0.48995 0.51052 0.52127 0.58333 Angle between quadratic step and forces= 73.59 degrees. 1 2 0.00038782 0.00000012 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.61892 2.62871 2.04744 2.05109 2.65713 2.65263 2.62882 2.68975 2.62220 2.04494 2.05065 2.75369 2.73689 2.05592 2.06576 2.07915 2.06168 2.08175 2.06368 2.90484 3.00236 3.00350 2.53094 2.04618 2.53225 2.04848 2.84548 2.05286 2.05292 2.06766 2.10880 2.10667 2.07964 2.13620 2.06613 2.11210 2.07613 2.09492 2.10667 2.10312 2.07286 2.11349 2.09341 2.07591 2.08362 2.07359 1.95895 1.93585 1.93146 1.92679 1.88777 1.88559 1.89502 1.93008 1.97044 1.89326 1.90144 1.88377 1.88232 2.06177 2.03243 2.17093 2.25521 2.21763 1.80836 1.85895 2.26308 2.16096 1.85675 2.27957 2.14559 1.94905 2.20643 2.12765 1.95091 2.20411 2.12816 -3.10379 -0.01611 0.02593 3.11361 -0.03536 3.13601 3.11809 0.00627 0.08513 -2.86247 -3.10998 0.22560 -3.09451 0.01141 0.05553 -3.12173 2.27896 -0.22812 -0.87118 2.90493 -0.10288 2.82801 3.04708 -0.30522 0.01498 3.12709 -3.09155 0.02056 0.36865 2.46393 -1.72082 2.91444 -1.27346 0.82497 -0.84031 1.29511 -2.90296 2.89332 -1.25445 0.83067 2.58075 -0.48171 -0.35335 2.86738 -3.09474 0.02564 -0.01810 3.10227 3.11252 -0.08344 0.03399 3.12121 -0.00257 3.12746 -3.12450 0.00553 -0.03726 3.10515 -3.12968 0.01273 0.02727 -3.11510 -3.10337 0.03745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00004 -0.00002 -0.00006 0.00006 -0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00012 0.00013 -0.00012 -0.00001 -0.00001 0.00012 -0.00011 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00020 0.00001 -0.00018 0.00000 0.00001 -0.00002 -0.00001 -0.00014 0.00014 -0.00011 0.00017 0.00003 0.00021 0.00000 0.00019 0.00000 0.00001 -0.00001 -0.00000 0.00093 0.00087 0.00085 0.00067 0.00061 0.00059 -0.00022 -0.00021 -0.00023 0.00005 0.00006 0.00005 0.00002 -0.00005 -0.00017 -0.00024 -0.00004 -0.00016 0.00001 -0.00011 0.00007 0.00003 0.00000 -0.00003 -0.00002 -0.00004 0.00008 0.00007 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00005 0.00005 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00004 -0.00002 -0.00006 0.00006 -0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00012 0.00013 -0.00012 -0.00001 -0.00001 0.00012 -0.00011 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00020 0.00001 -0.00018 0.00000 0.00001 -0.00002 -0.00001 -0.00014 0.00014 -0.00011 0.00017 0.00003 0.00021 0.00000 0.00019 0.00000 0.00001 -0.00001 -0.00000 0.00093 0.00087 0.00085 0.00067 0.00061 0.00059 -0.00022 -0.00021 -0.00023 0.00005 0.00006 0.00005 0.00002 -0.00005 -0.00017 -0.00024 -0.00004 -0.00016 0.00001 -0.00011 0.00007 0.00003 0.00000 -0.00003 -0.00002 -0.00004 0.00008 0.00007 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00005 0.00005 2.61893 2.62871 2.04744 2.05109 2.65714 2.65264 2.62886 2.68976 2.62221 2.04495 2.05065 2.75371 2.73690 2.05592 2.06575 2.07916 2.06168 2.08175 2.06369 2.90487 3.00238 3.00352 2.53096 2.04617 2.53225 2.04848 2.84548 2.05286 2.05292 2.06765 2.10880 2.10667 2.07962 2.13622 2.06612 2.11209 2.07612 2.09494 2.10669 2.10312 2.07284 2.11348 2.09342 2.07591 2.08355 2.07355 1.95891 1.93582 1.93139 1.92685 1.88777 1.88563 1.89500 1.93008 1.97045 1.89326 1.90143 1.88378 1.88231 2.06175 2.03236 2.17105 2.25534 2.21751 1.80835 1.85894 2.26320 2.16085 1.85676 2.27955 2.14559 1.94906 2.20642 2.12765 1.95090 2.20413 2.12816 -3.10382 -0.01612 0.02592 3.11362 -0.03534 3.13602 3.11809 0.00626 0.08511 -2.86268 -3.10997 0.22542 -3.09451 0.01142 0.05551 -3.12174 2.27882 -0.22798 -0.87129 2.90510 -0.10285 2.82822 3.04708 -0.30503 0.01499 3.12710 -3.09155 0.02056 0.36958 2.46480 -1.71997 2.91511 -1.27285 0.82556 -0.84052 1.29490 -2.90318 2.89337 -1.25439 0.83072 2.58077 -0.48176 -0.35352 2.86714 -3.09478 0.02548 -0.01809 3.10217 3.11258 -0.08341 0.03399 3.12118 -0.00260 3.12742 -3.12442 0.00559 -0.03727 3.10513 -3.12966 0.01274 0.02730 -3.11506 -3.10332 0.03750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001460 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.405945e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 4 5 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3859 1.3911 1.0835 1.0854 1.4061 1.4037 1.3911 1.4234 1.3876 1.0821 1.0852 1.4572 1.4483 1.0879 1.0932 1.1002 1.091 1.1016 1.0921 1.5372 1.5888 1.5894 1.3393 1.0828 1.34 1.084 1.5058 1.0863 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 11 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 15 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 118.4681 120.8253 120.703 119.1544 122.3954 118.3804 121.0147 118.9534 120.0302 120.7034 120.4998 118.766 121.0939 119.9436 118.9409 119.3827 118.8078 112.2397 110.9158 110.6644 110.3967 108.1613 108.0361 108.5765 110.5855 112.8981 108.4759 108.9443 107.9323 107.8492 118.1305 116.4496 124.3852 129.2141 127.0607 103.6111 106.5099 129.6647 123.814 106.384 130.6096 122.933 111.6722 126.4193 121.9052 111.7788 126.2864 121.9349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 3 3 3 11 11 11 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 11 15 2 20 2 20 1 9 1 9 12 13 14 12 13 14 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 -177.834 -0.923 1.4857 178.3967 -2.0258 179.6802 178.6536 0.3595 4.8773 -164.0076 -178.1889 12.9262 -177.3025 0.6537 3.1818 -178.862 130.5746 -13.0701 -49.9149 166.4405 -5.8946 162.033 174.5848 -17.4876 0.8585 179.1693 -177.1326 1.1782 21.1223 141.173 -98.5959 166.9852 -72.9641 47.2671 -48.146 74.2045 -166.3271 165.775 -71.8745 47.5939 147.8659 -27.5998 -20.2457 164.2886 -177.3154 1.4688 -1.0371 177.7471 178.3341 -4.7809 1.9474 178.8324 -0.1474 179.1904 -179.0209 0.3168 -2.1347 177.9119 -179.3173 0.7293 1.5624 -178.4819 -177.8099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.385871 0.000000 2.822837 2.426983 0.000000 2.419547 2.768768 1.403710 0.000000 1.391055 2.386114 2.425888 1.387609 0.000000 1.083457 2.152523 3.906219 3.401956 2.155917 0.000000 2.136424 1.085391 3.407010 3.854034 3.369720 2.470004 0.000000 3.387589 3.850254 2.164098 1.082137 2.131127 4.278693 4.935578 0.000000 2.149311 3.374134 3.400678 2.135493 1.085156 2.485931 4.271535 2.433562 0.000000 4.212933 3.701873 1.391111 2.432673 3.699980 5.296023 4.575702 2.682354 4.565456 0.000000 5.063924 4.320520 2.459221 3.612731 4.763052 6.112872 5.008541 3.896479 5.669073 1.457192 0.000000 4.744775 3.813735 2.568130 3.821902 4.735704 5.728700 4.330230 4.350262 5.719530 2.106883 1.087945 0.000000 5.960445 5.118833 3.290192 4.493747 5.685424 7.016014 5.723379 4.718208 6.601373 2.107761 1.093151 1.766349 0.000000 5.518852 4.951094 3.045151 3.909538 5.072004 6.539361 5.690582 3.993403 5.860818 2.109850 1.100241 1.770699 1.780960 0.000000 5.078741 4.867669 2.444270 2.827079 4.212923 6.134566 5.832753 2.488297 4.827769 1.448297 2.412157 3.348814 2.785184 2.586643 0.000000 4.985510 4.942406 2.669978 2.721548 4.015787 5.993064 5.936087 2.260221 4.513310 2.097370 3.348681 4.184530 3.673192 3.647972 1.090993 0.000000 5.265564 5.236970 2.886313 2.928107 4.260004 6.274976 6.246673 2.337706 4.721392 2.133702 2.809765 3.710889 3.363063 2.546309 1.101613 1.784426 0.000000 6.072313 5.720782 3.329714 3.896269 5.278635 7.141954 6.615845 3.568708 5.914267 2.071858 2.551668 3.607566 2.491129 2.707054 1.092054 1.765364 1.773025 0.000000 2.446582 1.406092 1.423353 2.435317 2.802565 3.426858 2.146161 3.423833 3.887602 2.437821 3.009823 2.595278 3.738077 3.775720 3.743929 3.966921 4.255089 4.477346 0.000000 3.793044 2.503086 2.619189 3.861236 4.307929 4.640006 2.653094 4.757636 5.388924 3.011896 3.135667 2.532199 3.475702 4.117176 4.405848 4.714138 5.112751 4.834369 1.537177 0.000000 5.146750 3.969945 3.372549 4.694364 5.421953 6.047174 4.174743 5.382500 6.469537 3.154942 3.161810 2.896241 2.980349 4.255336 4.327491 4.623798 5.235346 4.412688 2.824041 1.588782 0.000000 4.560887 3.179017 4.091374 5.233456 5.414459 5.158699 2.738994 6.203834 6.471985 4.541623 4.394920 3.550532 4.646106 5.299299 5.961384 6.303379 6.619286 6.340558 2.798902 1.589384 2.497775 0.000000 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5.900656 6.226458 6.538828 7.162469 6.050331 4.877542 3.417654 2.168278 3.366554 1.086325 2.586958 2.275185 4.347335 0.000000 6.694017 5.322943 6.024688 7.264343 7.539627 7.235332 4.785676 8.173232 8.599588 6.169279 5.780650 4.992050 5.664956 6.705216 7.513920 7.888255 8.274436 7.642415 4.861436 3.416396 3.365102 2.167685 2.275529 4.351440 1.086357 2.572519 2.654763 0.000000 1.0191016 0.5779578 0.3967331 1 -545.209314755 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.01D-14 1.15D-09 XBig12= 1.15D+02 4.77D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.01D-14 1.15D-09 XBig12= 1.06D+01 6.92D-01. 84 vectors produced by pass 2 Test12= 2.01D-14 1.15D-09 XBig12= 4.39D-01 1.66D-01. 84 vectors produced by pass 3 Test12= 2.01D-14 1.15D-09 XBig12= 4.86D-03 8.69D-03. 84 vectors produced by pass 4 Test12= 2.01D-14 1.15D-09 XBig12= 3.67D-05 6.88D-04. 84 vectors produced by pass 5 Test12= 2.01D-14 1.15D-09 XBig12= 2.68D-07 6.48D-05. 84 vectors produced by pass 6 Test12= 2.01D-14 1.15D-09 XBig12= 1.71D-09 4.10D-06. 36 vectors produced by pass 7 Test12= 2.01D-14 1.15D-09 XBig12= 1.08D-11 2.36D-07. 3 vectors produced by pass 8 Test12= 2.01D-14 1.15D-09 XBig12= 7.14D-14 2.00D-08. 2 vectors produced by pass 9 Test12= 2.01D-14 1.15D-09 XBig12= 4.44D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.94D-15 Solved reduced A of dimension 629 with 87 vectors. Isotropic polarizability for W= 0.000000 192.41 Bohr**3. 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-0.23819 -0.01481 0.00697 0.01247 -0.00010 0.01452 -0.03087 0.65583 2.40604 2.27502 -1.62340 -0.00124 0.00023 -0.00028 0.00024 0.00024 0.00039 0.00164 0.00547 0.00315 -0.00338 -0.00050 0.00042 -0.00190 0.00780 0.00142 0.00906 -0.00169 0.00027 -0.00095 0.00579 0.00268 0.00014 -0.00080 0.00603 0.00066 0.00713 0.00093 0.00418 0.00329 0.00200 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88475 0.23366 0.21963 0.19087 0.74863 0.52390 0.50509 0.46857 0.45540 0.18370 0.26697 0.33608 0.27273 0.04714 0.07865 0.03464 0.00656 0.01107 0.00666 0.01563 0.01729 1.10450 0.88462 0.23540 0.21984 0.17574 0.76187 0.52563 0.50705 0.43510 0.46954 0.19942 0.25559 0.32293 -0.00187 -0.06211 -0.09885 0.02785 0.00489 0.01296 0.00848 0.01586 0.01994 1.10458 0.88472 0.23337 0.21004 0.17598 0.76596 0.53109 0.49663 0.44242 0.38895 0.12910 0.10089 0.29835 0.10193 0.53366 0.09761 -0.10664 0.00918 0.01653 0.01412 0.03317 0.02742 1.10433 0.88472 0.22588 0.22524 0.19390 0.74763 0.51093 0.51328 0.47393 0.45073 0.19320 0.26215 0.37433 0.02925 0.11267 -0.05683 0.00341 0.00483 0.00897 0.00804 0.01530 0.01695 1.10447 0.88466 0.22932 0.22415 0.18076 0.76121 0.52014 0.51119 0.44524 0.44399 0.26631 0.19738 0.30259 0.19364 0.06494 -0.03555 0.00621 0.00957 0.00694 0.01128 0.01938 0.01390 0.27225 0.49435 0.03094 -0.04266 0.00618 0.01186 0.00680 0.27338 0.48815 0.04604 -0.03153 0.00772 0.00932 0.00747 0.27329 0.48644 0.04909 -0.01526 0.00762 0.00982 0.00840 0.27261 0.49461 0.02342 -0.04402 0.01401 0.00475 0.00549 1.09527 0.89609 0.28807 0.24428 0.26633 0.83415 0.64453 0.57217 0.61040 0.68322 0.47521 0.33376 0.42860 -0.42136 -0.09551 -0.11163 -0.05281 0.00558 0.00569 0.00890 0.00554 0.00834 1.10438 0.88489 0.21395 0.21466 0.20633 0.73906 0.51254 0.51174 0.49502 0.50217 0.28876 0.31798 0.26672 0.09486 0.01346 -0.01309 0.03076 0.00812 0.01433 0.01849 0.00821 0.01645 0.27334 0.47370 0.05286 -0.01056 0.00564 0.00771 0.00952 0.27353 0.47639 0.03849 -0.01306 0.01013 0.00553 0.00529 0.27190 0.48360 0.06447 -0.00383 0.00647 0.00896 0.00549 1.10435 0.88492 0.21628 0.21199 0.20934 0.73734 0.51591 0.50803 0.50126 0.49106 0.30784 0.29229 0.27014 0.09663 0.00328 0.00044 -0.01033 0.01173 0.01282 0.01656 0.00505 0.01979 0.27297 0.47693 0.05235 0.00639 0.00571 0.00642 0.00958 0.27170 0.47711 0.05855 -0.00938 0.00956 0.00601 0.00530 0.27288 0.48168 0.04479 -0.00240 0.00748 0.00865 0.00530 1.10437 0.88470 0.24156 0.21192 0.18524 0.74305 0.55907 0.49759 0.46062 0.50023 0.24305 0.24062 0.35403 -0.27641 -0.07485 -0.31295 -0.11378 0.00660 0.00846 0.00894 0.01385 0.01516 1.13282 0.85370 0.21921 0.09998 0.13529 0.66338 0.42700 0.23343 0.31043 0.26174 -0.09475 0.09933 0.05491 0.13056 0.07015 0.02874 0.03856 0.02086 0.03640 0.01112 0.02663 0.02832 1.10444 0.88458 0.24168 0.18796 0.20683 0.74647 0.53960 0.44816 0.47936 0.54427 0.22898 0.35679 0.33714 0.13312 -0.00587 0.00718 0.10512 0.00664 0.01108 0.00682 0.00870 0.00956 1.10443 0.88459 0.24203 0.18849 0.20611 0.74430 0.53832 0.45170 0.47871 0.54315 0.24543 0.35806 0.33967 -0.07737 -0.05254 0.02689 0.06581 0.00663 0.01099 0.00654 0.00834 0.00964 1.10457 0.88455 0.24629 0.18154 0.19692 0.76478 0.53100 0.44734 0.47640 0.48065 0.21959 0.29431 0.24856 -0.32688 0.09733 0.03086 -0.02790 0.01137 0.01517 0.00785 0.01416 0.01094 0.27121 0.48119 0.04678 -0.01768 0.00596 0.00889 0.01070 1.10458 0.88454 0.24711 0.18068 0.19615 0.76589 0.53296 0.44483 0.47510 0.47962 0.21445 0.29850 0.24914 0.09234 0.03259 0.03495 -0.03248 0.01164 0.01529 0.00759 0.01265 0.01252 0.27087 0.48819 0.05458 -0.02566 0.00584 0.00873 0.01103 0.27174 0.49406 0.03685 -0.05769 0.01158 0.00578 0.00681 0.27171 0.49409 0.03536 -0.04738 0.01111 0.00635 0.00667 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H N C H H H C H H H C B C C C H C H H H -0.611926 -0.024375 -0.489030 -0.302843 -0.361732 0.220286 0.199444 0.180612 0.229132 0.275176 -0.449789 0.187800 0.203706 0.162940 -0.406708 0.169647 0.181153 0.181607 0.498939 0.212209 -0.588617 -0.329924 0.090619 0.192949 -0.260651 0.186424 0.230867 0.222085 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 15 19 20 21 22 23 25 C C C C C N C C C B C C C C -0.391640 0.175069 -0.489030 -0.122230 -0.132600 0.275176 0.104657 0.125699 0.498939 0.212209 -0.395668 -0.143500 0.321486 -0.038567 -0.00000 251.612 4.021 187.933 13.609 -35.044 137.678 218.543 6.770 174.707 9.149 -28.450 141.405 -9.9142 -9.1154 -0.0006 -0.0004 -0.0003 4.5261 52.7511 64.0031 77.4137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.6814 63.9788 77.3061 114.9602 134.1784 182.2451 190.3768 247.2397 284.9973 302.9198 323.9988 337.1752 395.5910 426.8234 460.0815 521.9621 543.2880 561.2249 615.4959 650.1755 723.1364 748.2981 755.5964 766.5942 781.6310 788.9624 799.7345 882.8779 911.8828 980.0326 985.5777 992.4341 1006.2697 1014.3541 1015.6800 1035.7127 1078.5471 1082.3334 1097.6648 1113.3435 1127.8463 1139.5861 1160.9664 1188.0538 1198.0686 1245.2983 1290.3279 1304.1731 1319.8694 1343.8724 1379.9555 1396.9342 1442.8070 1464.9267 1485.4378 1492.7762 1498.9134 1502.1736 1520.5216 1539.5366 1613.3254 1622.4008 1645.8264 1662.1193 2977.3305 2989.8550 3085.3291 3092.1997 3139.3846 3162.2387 3170.0101 3181.8934 3183.0718 3189.2177 3207.8806 3212.0203 3220.0649 3223.8569 3.2532 3.9884 3.4616 3.0789 2.5920 2.0584 3.3984 2.0621 1.3540 2.5414 3.9481 2.5389 2.7050 2.4515 3.6116 4.1267 3.6567 3.2422 2.2762 5.5402 5.0447 1.8607 3.8448 1.4307 1.5376 3.2804 3.1049 1.5026 2.5570 3.0355 1.4510 3.6274 1.3882 1.2770 1.3186 2.6629 1.7010 1.4194 1.4687 1.2150 1.2735 1.8571 1.4497 1.4288 1.3073 2.3374 3.5247 2.0427 1.6230 3.7451 2.0282 2.5702 1.1768 1.3520 1.4355 1.2231 1.0624 1.1503 1.4608 1.6115 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AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.6,.9529,.8271;.7433,1.2008,1.0609;.6023,3.3454,-.0666;-.7515,3.0767,-.3221;-1.3336,1.8945,.1128;-1.0664,.0418,1.1823;1.3346,.4575,1.5862;-1.3687,3.8036,-.8337;-2.3859,1.7222,-.0885;1.1785,4.5519,-.4506;1.9613,5.3102,.5167;2.3085,4.6686,1.3239;2.8357,5.7592,.0383;1.3522,6.1133,.9578;.4548,5.4114,-1.3644;.0867,4.8402,-2.2179;-.3932,5.9274,-.8868;1.1413,6.1729,-1.7403;1.3898,2.356,.5869;2.9267,2.3276,.5827;3.9416,3.0295,-.418;3.8718,1.4886,1.5466;5.1704,2.6559,-.0381;3.7426,3.6724,-1.2662;5.1289,1.7431,1.1588;3.6332,.8605,2.3973;6.1061,2.9412,-.5104;6.0344,1.3595,1.6206; Gaussian 16 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) Guess=TCheck Geom=Check 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 0 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28nC3C3C3C3C3HHHHNCHHHCHHHC3BC3C3C3HC3HHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;/rC:-.6,.9529,.8271;.7433,1.2008,1.0609;.6023,3.3454,-.0666;-.7515,3.0767,-.3221;-1.3336,1.8945,.1128;-1.0664,.0418,1.1823;1.3346,.4575,1.5862;-1.3687,3.8036,-.8337;-2.3859,1.7222,-.0885;1.1785,4.5519,-.4506;1.9613,5.3102,.5167;2.3085,4.6686,1.3239;2.8357,5.7592,.0383;1.3522,6.1133,.9578;.4548,5.4114,-1.3644;.0867,4.8402,-2.2179;-.3932,5.9274,-.8868;1.1413,6.1729,-1.7403;1.3898,2.356,.5869;2.9267,2.3276,.5827;3.9416,3.0295,-.418;3.8718,1.4886,1.5466;5.1704,2.6559,-.0381;3.7426,3.6724,-1.2662;5.1289,1.7431,1.1588;3.6332,.8605,2.3973;6.1061,2.9412,-.5104;6.0344,1.3595,1.6206; NProcShared=64 Mem=60GB OldChk=Me_Borole.chk Chk=Me_Borole_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Me_Borole_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Borole_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0.000000 1.385871 0.000000 2.822837 2.426983 0.000000 2.419547 2.768768 1.403710 0.000000 1.391055 2.386114 2.425888 1.387609 0.000000 1.083457 2.152523 3.906219 3.401956 2.155917 0.000000 2.136424 1.085391 3.407010 3.854034 3.369720 2.470004 0.000000 3.387589 3.850254 2.164098 1.082137 2.131127 4.278693 4.935578 0.000000 2.149311 3.374134 3.400678 2.135493 1.085156 2.485931 4.271535 2.433562 0.000000 4.212933 3.701873 1.391111 2.432673 3.699980 5.296023 4.575702 2.682354 4.565456 0.000000 5.063924 4.320520 2.459221 3.612731 4.763052 6.112872 5.008541 3.896479 5.669073 1.457192 0.000000 4.744775 3.813735 2.568130 3.821902 4.735704 5.728700 4.330230 4.350262 5.719530 2.106883 1.087945 0.000000 5.960445 5.118833 3.290192 4.493747 5.685424 7.016014 5.723379 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0.26697 0.33608 0.27273 0.04714 0.07865 0.03464 0.00656 0.01107 0.00666 0.01563 0.01729 1.10450 0.88462 0.23540 0.21984 0.17574 0.76187 0.52563 0.50705 0.43510 0.46954 0.19942 0.25559 0.32293 -0.00187 -0.06211 -0.09885 0.02785 0.00489 0.01296 0.00848 0.01586 0.01994 1.10458 0.88472 0.23337 0.21004 0.17598 0.76596 0.53109 0.49663 0.44242 0.38895 0.12910 0.10089 0.29835 0.10193 0.53366 0.09761 -0.10664 0.00918 0.01653 0.01412 0.03317 0.02742 1.10433 0.88472 0.22588 0.22524 0.19390 0.74763 0.51093 0.51328 0.47393 0.45073 0.19320 0.26215 0.37433 0.02925 0.11267 -0.05683 0.00341 0.00483 0.00897 0.00804 0.01530 0.01695 1.10447 0.88466 0.22932 0.22415 0.18076 0.76121 0.52014 0.51119 0.44524 0.44399 0.26631 0.19738 0.30259 0.19364 0.06494 -0.03555 0.00621 0.00957 0.00694 0.01128 0.01938 0.01390 0.27225 0.49435 0.03094 -0.04266 0.00618 0.01186 0.00680 0.27338 0.48815 0.04604 -0.03153 0.00772 0.00932 0.00747 0.27329 0.48644 0.04909 -0.01526 0.00762 0.00982 0.00840 0.27261 0.49461 0.02342 -0.04402 0.01401 0.00475 0.00549 1.09527 0.89609 0.28807 0.24428 0.26633 0.83415 0.64453 0.57217 0.61040 0.68322 0.47521 0.33376 0.42860 -0.42136 -0.09551 -0.11163 -0.05281 0.00558 0.00569 0.00890 0.00554 0.00834 1.10438 0.88489 0.21395 0.21466 0.20633 0.73906 0.51254 0.51174 0.49502 0.50217 0.28876 0.31798 0.26672 0.09486 0.01346 -0.01309 0.03076 0.00812 0.01433 0.01849 0.00821 0.01645 0.27334 0.47370 0.05286 -0.01056 0.00564 0.00771 0.00952 0.27353 0.47639 0.03849 -0.01306 0.01013 0.00553 0.00529 0.27190 0.48360 0.06447 -0.00383 0.00647 0.00896 0.00549 1.10435 0.88492 0.21628 0.21199 0.20934 0.73734 0.51591 0.50803 0.50126 0.49106 0.30784 0.29229 0.27014 0.09663 0.00328 0.00044 -0.01033 0.01173 0.01282 0.01656 0.00505 0.01979 0.27297 0.47693 0.05235 0.00639 0.00571 0.00642 0.00958 0.27170 0.47711 0.05855 -0.00938 0.00956 0.00601 0.00530 0.27288 0.48168 0.04479 -0.00240 0.00748 0.00865 0.00530 1.10437 0.88470 0.24156 0.21192 0.18524 0.74305 0.55907 0.49759 0.46062 0.50023 0.24305 0.24062 0.35403 -0.27641 -0.07485 -0.31295 -0.11378 0.00660 0.00846 0.00894 0.01385 0.01516 1.13282 0.85370 0.21921 0.09998 0.13529 0.66338 0.42700 0.23343 0.31043 0.26174 -0.09475 0.09933 0.05491 0.13056 0.07015 0.02874 0.03856 0.02086 0.03640 0.01112 0.02663 0.02832 1.10444 0.88458 0.24168 0.18796 0.20683 0.74647 0.53960 0.44816 0.47936 0.54427 0.22898 0.35679 0.33714 0.13312 -0.00587 0.00718 0.10512 0.00664 0.01108 0.00682 0.00870 0.00956 1.10443 0.88459 0.24203 0.18849 0.20611 0.74430 0.53832 0.45170 0.47871 0.54315 0.24543 0.35806 0.33967 -0.07737 -0.05254 0.02689 0.06581 0.00663 0.01099 0.00654 0.00834 0.00964 1.10457 0.88455 0.24629 0.18154 0.19692 0.76478 0.53100 0.44734 0.47640 0.48065 0.21959 0.29431 0.24856 -0.32688 0.09733 0.03086 -0.02790 0.01137 0.01517 0.00785 0.01416 0.01094 0.27121 0.48119 0.04678 -0.01768 0.00596 0.00889 0.01070 1.10458 0.88454 0.24711 0.18068 0.19615 0.76589 0.53296 0.44483 0.47510 0.47962 0.21445 0.29850 0.24914 0.09234 0.03259 0.03495 -0.03248 0.01164 0.01529 0.00759 0.01265 0.01252 0.27087 0.48819 0.05458 -0.02566 0.00584 0.00873 0.01103 0.27174 0.49406 0.03685 -0.05769 0.01158 0.00578 0.00681 0.27171 0.49409 0.03536 -0.04738 0.01111 0.00635 0.00667 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H N C H H H C H H H C B C C C H C H H H -0.611926 -0.024375 -0.489030 -0.302843 -0.361732 0.220286 0.199444 0.180612 0.229132 0.275176 -0.449789 0.187800 0.203706 0.162940 -0.406708 0.169647 0.181153 0.181607 0.498939 0.212209 -0.588617 -0.329924 0.090619 0.192949 -0.260651 0.186424 0.230867 0.222085 -0.00000 alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.388742 -0.366913 -0.334713 -0.299991 -0.278396 -0.029095 0.038827 0.048013 0.048940 0.050502 1.303839 1.319415 1.110914 1.136917 1.478421 1.028751 0.151169 0.278090 0.158300 0.854437 5.427696479649D+02 -0.9137 1.9233 -0.4654 2.1795 -79.3542 -66.5073 -84.8211 0.6155 1.6504 -6.3348 -2.4600 10.3869 -7.9269 0.6155 1.6504 -6.3348 -405.4568 -610.9791 -68.7201 -135.9860 -230.0697 -19.6569 -147.3172 -243.2154 -48.9852 -2.6856 -3490.7278 -4736.4137 -500.1464 -1128.3546 -213.4820 -1108.2942 -93.5991 -238.8152 5.7274 -1525.8498 -741.1041 -961.8801 -27.9555 -102.1119 -411.4507 GINC-IRENE3496 ZOUBRITL 2021-04-18T00:00:00.000 0 Me_Borole_NBO 0 1 Version=ES64L-G16RevC.01 HF=-545.2093148 RMSD=1.375e-09 Dipole=-0.3594727,0.7566786,-0.1830905 Quadrupole=-1.8289607,7.7223974,-5.8934366,0.4576081,1.2270186,-4.7097819 PG=C01 [X(C12H14B1N1)] 0 -0.6000130378 0.9528822264 0.8270971827 0 0.7432971182 1.2008369046 1.060922361 0 0.602346865 3.345375401 -0.0666111757 0 -0.751515031 3.0766998819 -0.322099618 0 -1.3335666756 1.8945155892 0.1127729564 0 -1.0664484294 0.0417705798 1.1823347027 0 1.3345867904 0.4575127462 1.5862020642 0 -1.3686602214 3.8035950629 -0.8337394814 0 -2.3858815959 1.7222229637 -0.0885031847 0 1.1785312532 4.5519341238 -0.4505611953 0 1.9613398773 5.3102275043 0.5167077903 0 2.3084570144 4.668646956 1.3238684072 0 2.835715542 5.7591742609 0.0382806291 0 1.3521819018 6.113266736 0.9578258482 0 0.4548028586 5.4113855405 -1.3644131297 0 0.0866570584 4.8402338751 -2.2179472318 0 -0.3932318137 5.9274103413 -0.8868085641 0 1.1413070698 6.1729440081 -1.7403421714 0 1.3897852626 2.3560033249 0.5868552765 0 2.9266941702 2.327587993 0.5827485592 0 3.9416321158 3.0294777256 -0.4179916018 0 3.8717841394 1.4886049445 1.5466230566 0 5.1703967757 2.6558722234 -0.0380857712 0 3.7425737931 3.6723831074 -1.2662157657 0 5.1289340475 1.743132631 1.1587922967 0 3.6332121724 0.8604740198 2.3972755434 0 6.1061420085 2.9412066668 -0.5103847689 0 6.0343594307 1.359540592 1.6205652554