Gaussian 16 GINC-COMP-4-27 MICNIC Title Card Required ES64L-G16RevC.01 29-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 23 23 48 48 451 (5D, 7F) 6-311++G(2d,2p) 63 C1[X(C9H10O4)] RPBE1PBE 6-311++G(2d,2p) Freq # freq=(raman,internal) 6-311++g(2d,2p) geom=connectivity pbe1pbe 172.09390000000002 0 1 AuxInfo=1/0/N:8,20,2,6,7,1,3,5,4,9,11,10,19/E:(1,2)(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23C3C3C3C3C3C3C3CO1OOHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s1;;s7;s3s8;s4;s2;s6;s7;s8;s8;s8;s11;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27139.1.all.q/Gau-25289.inp" -scrdir="/scratch/27139.1.all.q/" nprocshared=20 mem=80GB chk=syringaldehyde.chk # freq=(raman,internal) 6-311++g(2d,2p) geom=connectivity pbe1pbe 1/10=4,18=20,30=1,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=2,74=-13,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 10/13=10,15=4/2 11/6=3,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=21,10=1,25=1/1,2,3,16 1/10=4,18=20,30=1/3 99//99 Title Card Required 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 8 11 19 20 20 20 2 6 7 3 12 4 10 5 11 6 19 13 9 14 10 15 16 17 18 20 21 22 23 1.3933 1.3928 1.4659 1.3792 1.0808 1.4017 1.3599 1.3977 1.3436 1.3884 1.3501 1.082 1.2087 1.1102 1.4135 1.0927 1.0927 1.087 0.9642 1.4091 1.0871 1.0941 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 9 10 10 10 15 15 16 3 4 5 19 19 19 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 10 11 19 20 20 20 20 20 20 6 7 7 3 12 12 4 10 10 5 11 11 6 19 19 5 13 13 9 14 14 15 16 17 16 17 17 8 18 20 21 22 23 22 23 23 121.0319 119.9528 119.0153 118.6864 118.5873 122.7262 120.8983 125.94 113.1618 120.1278 120.3762 119.4961 118.9512 115.5642 125.4846 120.3044 118.9944 120.7012 125.0927 114.4704 120.437 111.0064 111.006 106.2062 109.4928 109.5333 109.5346 117.3607 107.1865 117.3075 106.0104 111.4471 111.447 109.2322 109.2324 109.3845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 12 12 2 2 10 10 2 4 3 3 11 11 3 5 4 4 19 19 4 6 15 16 17 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 19 19 19 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 10 10 5 5 5 5 11 11 6 6 6 6 19 19 10 10 10 20 20 20 3 12 3 12 5 13 5 13 9 14 9 14 4 10 4 10 5 11 5 11 8 8 6 19 6 19 18 18 1 13 1 13 20 20 3 3 3 21 22 23 -0.0007 179.998 -179.9997 -0.001 0.0001 179.9995 179.9991 -0.0014 0.0021 179.9988 -179.997 -0.0003 0.0006 179.9985 -179.998 -0.0001 -0.0001 179.9999 -179.9982 0.0018 0.0338 -179.9682 -0.0005 -179.9996 179.9995 0.0004 0.0036 -179.9964 0.0005 -179.9989 179.9995 0.0001 -179.9976 0.0034 -61.0453 60.9829 179.9695 179.9968 -61.2585 61.2519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 477 A 451 A 666 477 793.0099311725 23 1.00e+00 60 F 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. 0.00358 0.00397 0.00763 0.01166 0.01257 0.01391 0.01517 0.01805 0.01877 0.02012 0.02392 0.02543 0.02664 0.02977 0.03265 0.07663 0.08535 0.08565 0.08578 0.08653 0.10607 0.11326 0.13096 0.13156 0.13782 0.16847 0.17698 0.18124 0.18401 0.18407 0.18554 0.18556 0.18812 0.19462 0.21738 0.22606 0.23029 0.23317 0.28835 0.30312 0.30739 0.32442 0.33173 0.33411 0.33564 0.33735 0.35114 0.35174 0.35466 0.36812 0.36983 0.38284 0.38887 0.40283 0.42078 0.46309 0.47229 0.48436 0.49644 0.53262 0.53605 0.55419 0.84999 Angle between quadratic step and forces= 73.48 degrees. 1 2 0.00022879 0.00000007 0.00000004 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 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 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 2.63294 2.63192 2.77020 2.60638 2.04245 2.64880 2.56988 2.64134 2.53907 2.62379 2.55133 2.04471 2.28409 2.09802 2.67121 2.06482 2.06481 2.05406 1.82211 2.66276 2.05435 2.06746 2.06746 2.11241 2.09357 2.07721 2.07147 2.06974 2.14198 2.11007 2.19807 1.97505 2.09663 2.10096 2.08560 2.07609 2.01698 2.19012 2.09971 2.07684 2.10663 2.18328 1.99788 2.10202 1.93743 1.93742 1.85365 1.91101 1.91172 1.91174 2.04833 1.87076 2.04740 1.85023 1.94512 1.94512 1.90646 1.90646 1.90912 -0.00001 3.14156 -3.14159 -0.00002 0.00000 3.14158 3.14158 -0.00003 0.00004 3.14157 -3.14154 -0.00000 0.00001 3.14157 -3.14156 -0.00000 -0.00000 3.14159 -3.14156 0.00003 0.00059 -3.14104 -0.00001 -3.14159 3.14158 0.00001 0.00006 -3.14153 0.00001 -3.14157 3.14158 0.00000 -3.14155 0.00006 -1.06544 1.06435 3.14106 3.14154 -1.06916 1.06905 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 -0.00001 -0.00007 0.00000 0.00006 0.00001 -0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00000 -0.00010 0.00010 0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00005 -0.00000 0.00008 -0.00007 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00005 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00059 -0.00055 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00001 -0.00002 0.00001 -0.00000 -0.00004 -0.00006 0.00057 0.00052 0.00053 0.00006 0.00007 0.00005 0.00006 -0.00008 -0.00001 -0.00007 0.00000 0.00006 0.00001 -0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00000 -0.00010 0.00010 0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00005 -0.00000 0.00008 -0.00007 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00005 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00059 -0.00055 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00001 -0.00002 0.00001 -0.00000 -0.00004 -0.00006 0.00057 0.00052 0.00053 0.00006 0.00007 0.00005 2.63300 2.63184 2.77019 2.60630 2.04245 2.64886 2.56989 2.64129 2.53905 2.62385 2.55133 2.04472 2.28409 2.09805 2.67121 2.06482 2.06482 2.05405 1.82212 2.66271 2.05435 2.06747 2.06747 2.11241 2.09352 2.07726 2.07147 2.06964 2.14208 2.11009 2.19810 1.97500 2.09660 2.10094 2.08565 2.07611 2.01701 2.19007 2.09970 2.07692 2.10656 2.18328 1.99789 2.10201 1.93743 1.93743 1.85364 1.91097 1.91175 1.91175 2.04832 1.87077 2.04743 1.85023 1.94514 1.94514 1.90646 1.90646 1.90908 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 -1.06487 1.06487 -3.14159 3.14159 -1.06910 1.06910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.000936 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.001521e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 8 11 19 20 20 20 2 6 7 3 12 4 10 5 11 6 19 13 9 14 10 15 16 17 18 20 21 22 23 1.3933 1.3928 1.4659 1.3792 1.0808 1.4017 1.3599 1.3977 1.3436 1.3884 1.3501 1.082 1.2087 1.1102 1.4135 1.0927 1.0927 1.087 0.9642 1.4091 1.0871 1.0941 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 9 10 10 10 15 15 16 3 4 5 19 19 19 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 10 11 19 20 20 20 20 20 20 6 7 7 3 12 12 4 10 10 5 11 11 6 19 19 5 13 13 9 14 14 15 16 17 16 17 17 8 18 20 21 22 23 22 23 23 121.0319 119.9528 119.0153 118.6864 118.5873 122.7262 120.8983 125.94 113.1618 120.1278 120.3762 119.4961 118.9512 115.5642 125.4846 120.3044 118.9944 120.7012 125.0927 114.4704 120.437 111.0064 111.006 106.2062 109.4928 109.5333 109.5346 117.3607 107.1865 117.3075 106.0104 111.4471 111.447 109.2322 109.2324 109.3845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 12 12 2 2 10 10 2 4 3 3 11 11 3 5 4 4 19 19 4 6 15 16 17 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 19 19 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 10 10 5 5 5 5 11 11 6 6 6 6 19 19 10 10 10 20 20 3 12 3 12 5 13 5 13 9 14 9 14 4 10 4 10 5 11 5 11 8 8 6 19 6 19 18 18 1 13 1 13 20 20 3 3 3 21 22 -0.0007 179.998 180.0003 -0.001 0.0001 -180.0005 -180.0009 -0.0014 0.0021 179.9988 180.003 -0.0003 0.0006 179.9985 180.002 -0.0001 -0.0001 179.9999 -179.9982 0.0018 0.0338 180.0318 -0.0005 180.0004 -180.0005 0.0004 0.0036 180.0036 0.0005 180.0011 -180.0005 0.0001 -179.9976 0.0034 -61.0453 60.9829 -180.0305 179.9968 -61.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09390000000002 AuxInfo=1/0/N:8,20,2,6,7,1,3,5,4,9,11,10,19/E:(1,2)(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23C3C3C3C3C3C3C3CO1OOHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s1;;s7;s3s8;s4;s2;s6;s7;s8;s8;s8;s11;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.393291 0.000000 2.385041 1.379235 0.000000 2.767892 2.419198 1.401685 0.000000 2.412276 2.811622 2.425928 1.397735 0.000000 1.392752 2.425231 2.773382 2.400058 1.388448 0.000000 1.465929 2.475835 3.730905 4.233713 3.744106 2.463597 0.000000 4.213007 2.822511 2.369482 3.609810 4.790929 5.020930 5.158664 0.000000 2.376372 2.864778 4.239512 5.034992 4.780721 3.593798 1.208686 5.128105 0.000000 3.674073 2.439973 1.359924 2.305131 3.606605 4.126669 4.913349 1.413542 5.214907 0.000000 4.111510 3.642626 2.382171 1.343620 2.368189 3.625722 5.577328 4.030467 6.358857 2.617604 0.000000 2.133203 1.080816 2.163856 3.414804 3.891784 3.391006 2.661814 2.576515 2.560266 2.768393 4.541471 0.000000 2.138097 3.395095 3.855057 3.389458 2.152349 1.082016 2.649601 6.079253 3.858106 5.208642 4.514670 4.264889 0.000000 2.174820 3.433690 4.559251 4.792342 3.996583 2.609612 1.110222 6.200471 2.013234 5.826959 6.111402 3.753684 2.319323 0.000000 4.139017 2.803742 2.685596 3.978245 5.022572 5.076209 4.918530 1.092655 4.768922 2.073482 4.549368 2.361716 6.088630 5.978923 0.000000 4.138424 2.803311 2.685153 3.977648 5.021854 5.075491 4.918023 1.092653 4.768619 2.073476 4.548853 2.361607 6.087874 5.978338 1.784533 0.000000 5.268701 3.886185 3.248706 4.313269 5.604858 5.990096 6.245258 1.086961 6.195912 2.009285 4.434038 3.655004 7.062980 7.283132 1.780333 1.780346 0.000000 4.490718 3.728647 2.355015 1.871003 3.152322 4.271004 5.936240 3.414489 6.570040 2.060993 0.964219 4.461209 5.244231 6.603685 4.026832 4.026454 3.642440 0.000000 3.682870 4.158143 3.620692 2.324886 1.350107 2.434517 4.897697 5.926275 6.007305 4.626340 2.642330 5.238895 2.729835 4.937897 6.216404 6.215648 6.630416 3.592929 0.000000 4.196867 5.026484 4.781562 3.615702 2.356649 2.805146 5.105540 7.142014 6.299358 5.911449 4.051337 6.078351 2.519991 4.831240 7.352305 7.351507 7.920290 5.001180 1.409074 0.000000 5.255743 6.002996 5.607960 4.327542 3.234065 3.869649 6.192634 7.928236 7.385721 6.626225 4.467420 7.070826 3.598031 5.898813 8.189883 8.189087 8.626745 5.430860 2.003073 1.087116 0.000000 4.121822 5.078426 5.009413 3.984696 2.683058 2.792232 4.860137 7.352704 6.050320 6.201082 4.569788 6.081771 2.312861 4.481687 7.614019 7.400999 8.183143 5.483300 2.076001 1.094050 1.778288 0.000000 4.121762 5.078355 5.009347 3.984641 2.683012 2.792185 4.860079 7.352790 6.050241 6.201004 4.569745 6.081688 2.312849 4.481637 7.401908 7.613327 8.183303 5.483269 2.076000 1.094050 1.778290 1.785620 0.000000 C9H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09390000000002 AuxInfo=1/0/N:8,20,2,6,7,1,3,5,4,9,11,10,19/E:(1,2)(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23C3C3C3C3C3C3C3CO1OOHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s1;;s7;s3s8;s4;s2;s6;s7;s8;s8;s8;s11;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8739059 0.7279497 0.3991538 15 -649.312497582 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=5249126610. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 2.67D-14 1.39D-09 XBig12= 2.45D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.67D-14 1.39D-09 XBig12= 7.65D-02 8.90D-02. 66 vectors produced by pass 2 Test12= 2.67D-14 1.39D-09 XBig12= 8.00D-04 5.80D-03. 66 vectors produced by pass 3 Test12= 2.67D-14 1.39D-09 XBig12= 8.33D-06 4.22D-04. 66 vectors produced by pass 4 Test12= 2.67D-14 1.39D-09 XBig12= 2.90D-08 2.06D-05. 66 vectors produced by pass 5 Test12= 2.67D-14 1.39D-09 XBig12= 6.03D-11 8.47D-07. 34 vectors produced by pass 6 Test12= 2.67D-14 1.39D-09 XBig12= 1.18D-13 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 430 with 72 vectors. Isotropic polarizability for W= 0.000000 129.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT22796.300S 2024-01-29T12:24:07.000 -19.26297 -19.24859 -19.24786 -19.19323 -10.30327 -10.30013 -10.29955 -10.29735 -10.28746 -10.27978 -10.23941 -10.23823 -10.23441 -1.13769 -1.11908 -1.09930 -1.07287 -0.89890 -0.80630 -0.80145 -0.74926 -0.73080 -0.68309 -0.63692 -0.60465 -0.58618 -0.56537 -0.53708 -0.52603 -0.51107 -0.49833 -0.48835 -0.48378 -0.46069 -0.45208 -0.44686 -0.43273 -0.41812 -0.41678 -0.38515 -0.38015 -0.37617 -0.37153 -0.36378 -0.33105 -0.26985 -0.25223 -0.23307 -0.05734 -0.00525 -0.00087 0.00153 0.00902 0.02183 0.02733 0.02766 0.04067 0.04475 0.04870 0.05085 0.05767 0.06381 0.07616 0.08000 0.08681 0.08837 0.09517 0.10579 0.10942 0.11433 0.11640 0.11715 0.12105 0.12957 0.13267 0.13644 0.13868 0.14544 0.14699 0.15010 0.15515 0.15567 0.16072 0.17093 0.17522 0.17906 0.18037 0.18314 0.18624 0.18735 0.19111 0.19654 0.20451 0.21453 0.21779 0.21943 0.24240 0.24568 0.24995 0.25048 0.26457 0.26999 0.27588 0.28208 0.28245 0.28750 0.29275 0.29434 0.30126 0.30523 0.31636 0.31926 0.32214 0.32699 0.33106 0.34443 0.34769 0.35617 0.35948 0.36806 0.37058 0.38393 0.39055 0.39539 0.40010 0.41649 0.42592 0.42969 0.43523 0.43709 0.45412 0.46483 0.48359 0.48802 0.49351 0.49908 0.50535 0.52008 0.53258 0.54105 0.55182 0.55669 0.56181 0.56875 0.56937 0.57990 0.58267 0.58755 0.59079 0.60268 0.61443 0.61604 0.61632 0.62882 0.63475 0.65446 0.65727 0.66741 0.67045 0.68787 0.69292 0.70183 0.70292 0.70852 0.71872 0.72171 0.73144 0.74703 0.75948 0.77495 0.77752 0.78347 0.79253 0.80138 0.80563 0.81454 0.82708 0.83304 0.84209 0.84217 0.85517 0.86293 0.86808 0.89301 0.89919 0.90674 0.91871 0.93937 0.94591 0.95846 0.97509 0.97984 1.00047 1.00736 1.01292 1.04066 1.04862 1.05303 1.05486 1.06415 1.06652 1.07050 1.08544 1.09985 1.11108 1.12189 1.12518 1.12524 1.13962 1.15487 1.15663 1.15868 1.17252 1.18199 1.18560 1.19354 1.19580 1.21411 1.22400 1.23258 1.24746 1.26359 1.26400 1.27645 1.29085 1.29281 1.30242 1.30951 1.31164 1.33177 1.33698 1.35612 1.36668 1.37079 1.39338 1.40526 1.42220 1.44016 1.44330 1.44796 1.45688 1.47172 1.47478 1.49348 1.49716 1.50664 1.52431 1.53970 1.54603 1.54712 1.60009 1.61208 1.62470 1.63022 1.63167 1.66809 1.69232 1.70987 1.73148 1.75584 1.77447 1.78120 1.80668 1.81737 1.84039 1.84109 1.88918 1.90105 1.94324 1.95229 1.97760 2.00064 2.00751 2.03850 2.06881 2.07603 2.11964 2.16999 2.22649 2.26150 2.35840 2.40017 2.41311 2.44789 2.45406 2.51113 2.52718 2.55034 2.59422 2.59805 2.62106 2.65483 2.66533 2.70611 2.74384 2.85655 2.88351 2.90237 2.90438 2.92278 2.92633 2.94267 2.95460 2.97097 2.99976 3.07302 3.08539 3.13482 3.16153 3.16405 3.16488 3.19224 3.19720 3.20144 3.24953 3.27329 3.27748 3.28967 3.30077 3.31338 3.31485 3.33217 3.33478 3.35608 3.35821 3.39981 3.40064 3.40460 3.41280 3.43772 3.44580 3.45744 3.49337 3.49519 3.51115 3.51834 3.54596 3.55615 3.56739 3.57510 3.59633 3.60819 3.61087 3.63664 3.64799 3.65558 3.66468 3.67206 3.68876 3.72428 3.74303 3.75040 3.75197 3.76590 3.77076 3.81496 3.82673 3.82700 3.84294 3.88341 3.89252 3.91031 3.95006 3.95449 3.95454 3.96574 3.98100 3.99253 4.02071 4.02579 4.02767 4.04084 4.09224 4.11540 4.12360 4.13898 4.14070 4.14687 4.15507 4.16327 4.20204 4.24519 4.28817 4.30520 4.32270 4.33883 4.36196 4.40487 4.44116 4.45626 4.50091 4.53668 4.62906 4.76872 4.79584 5.00020 5.03453 5.03519 5.06018 5.06485 5.08678 5.10248 5.10293 5.12896 5.12911 5.20329 5.31689 5.37526 5.52793 5.61528 5.75714 5.96471 6.02810 6.14320 6.29969 6.84138 6.91882 6.92442 6.93964 7.00543 7.04134 7.06042 7.07243 7.09845 7.11269 7.13717 7.20461 7.28492 7.32417 7.36777 7.47031 7.51864 7.54538 7.59571 7.61229 23.88446 24.08584 24.09434 24.11663 24.19642 24.20912 24.34552 24.34818 24.37612 50.13697 50.17711 50.22611 50.23530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C O O O H H H H H H H O C H H H 0.659340 -0.366418 0.314847 0.127318 0.034228 -0.306501 0.241427 -0.046737 -0.410246 -0.522538 -0.455574 0.116062 0.048928 0.088611 0.103349 0.103333 0.121638 0.301318 -0.420072 -0.041277 0.127267 0.090848 0.090846 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 19 20 C C C C C C C C O O O O C 0.659340 -0.250356 0.314847 0.127318 0.034228 -0.257573 0.330038 0.281584 -0.410246 -0.522538 -0.154256 -0.420072 0.267685 -0.00000 159.353 2.647 156.561 -0.001 0.001 73.286 223.948 19.248 246.135 -0.004 0.004 111.000 -0.0004 0.0004 0.0008 2.9348 5.3738 5.5374 61.6578 94.1626 101.8221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.6573 94.1625 101.8219 148.1301 157.0242 190.1744 193.5104 233.0546 253.5050 267.3629 304.4754 343.2666 367.7759 384.2248 416.2633 495.9323 528.5712 551.4816 599.5213 603.3235 635.8621 746.0619 776.2226 826.7710 855.5668 874.0116 952.8908 1015.0656 1025.4774 1098.2005 1167.8422 1174.1646 1176.2010 1178.0497 1208.1071 1218.8712 1248.9811 1297.0844 1318.7703 1379.1975 1411.4223 1453.1233 1464.8518 1485.5121 1490.5263 1493.2105 1502.1913 1505.5233 1509.2407 1568.0046 1648.0320 1676.9474 1785.7910 2906.3218 3029.7805 3044.1139 3093.3638 3113.0102 3166.1829 3170.8626 3215.3615 3234.5290 3812.8590 2.9940 4.1335 5.7883 5.6389 4.5097 3.5059 1.6771 1.3569 1.4137 4.6715 2.4276 5.1688 4.4387 4.5585 6.1627 1.1207 6.6960 6.5839 4.3682 4.0438 4.4579 5.0959 4.4627 4.9197 1.5188 1.4279 4.9924 4.1783 1.8109 4.2470 2.1786 1.2810 1.2759 2.8076 1.3270 1.5052 1.8407 3.4279 2.1847 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