Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.8219,-.2733,.1784;3.5809,-1.2491,-.023;-1.5915,.0418,1.1908;-2.6518,-1.5979,-.3877;-3.9926,.014,.9806;3.04,1.0523,-.4264;1.8593,.2469,.0502;4.0094,-.0956,-.7724;2.2794,-1.0528,.2934;3.5748,1.9077,.7245;2.7363,1.9185,-1.64;.5625,.6225,.3265;1.434,-2.0137,.8168;-.2942,-.3418,.8455;.1235,-1.6388,1.0962;-2.6377,.9539,-1.1005;-3.7571,.8261,-2.1184;3.9612,-.341,-1.8379;5.0449,.1196,-.5101;3.8408,1.2986,1.5899;4.4658,2.4563,.4134;2.8268,2.6347,1.0445;3.6436,2.4025,-2.0057;2.3154,1.3302,-2.4561;2.0236,2.7049,-1.3878;.2179,1.6365,.1591;1.7706,-3.0238,1.0085;-.5611,-2.3606,1.521;-2.6442,1.9256,-.6066;-1.6605,.8017,-1.5609;-3.6217,1.6003,-2.8715;-3.7376,-.1369,-2.6249;-4.7371,.9701,-1.6671; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1011 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 762 ENuc 1425.8293929644 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.384e-06 Time for diagonalization 0.111 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.307 sec Total time needed 0.421 sec 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.8219,-.2733,.1784;3.5809,-1.2491,-.023;-1.5915,.0418,1.1908;-2.6518,-1.5979,-.3877;-3.9926,.014,.9806;3.04,1.0523,-.4264;1.8593,.2469,.0502;4.0094,-.0956,-.7724;2.2794,-1.0528,.2934;3.5748,1.9077,.7245;2.7363,1.9185,-1.64;.5625,.6225,.3265;1.434,-2.0137,.8168;-.2942,-.3418,.8455;.1235,-1.6388,1.0962;-2.6377,.9539,-1.1005;-3.7571,.8261,-2.1184;3.9612,-.341,-1.8379;5.0449,.1196,-.5101;3.8408,1.2986,1.5899;4.4658,2.4563,.4134;2.8268,2.6347,1.0445;3.6436,2.4025,-2.0057;2.3154,1.3302,-2.4561;2.0236,2.7049,-1.3878;.2179,1.6365,.1591;1.7706,-3.0238,1.0085;-.5611,-2.3606,1.521;-2.6442,1.9256,-.6066;-1.6605,.8017,-1.5609;-3.6217,1.6003,-2.8715;-3.7376,-.1369,-2.6249;-4.7371,.9701,-1.6671; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.8219,-.2733,.1784;3.5809,-1.2491,-.023;-1.5915,.0418,1.1908;-2.6518,-1.5979,-.3877;-3.9926,.014,.9806;3.04,1.0523,-.4264;1.8593,.2469,.0502;4.0094,-.0956,-.7724;2.2794,-1.0528,.2934;3.5748,1.9077,.7245;2.7363,1.9185,-1.64;.5625,.6225,.3265;1.434,-2.0137,.8168;-.2942,-.3418,.8455;.1235,-1.6388,1.0962;-2.6377,.9539,-1.1005;-3.7571,.8261,-2.1184;3.9612,-.341,-1.8379;5.0449,.1196,-.5101;3.8408,1.2986,1.5899;4.4658,2.4563,.4134;2.8268,2.6347,1.0445;3.6436,2.4025,-2.0057;2.3154,1.3302,-2.4561;2.0236,2.7049,-1.3878;.2179,1.6365,.1591;1.7706,-3.0238,1.0085;-.5611,-2.3606,1.521;-2.6442,1.9256,-.6066;-1.6605,.8017,-1.5609;-3.6217,1.6003,-2.8715;-3.7376,-.1369,-2.6249;-4.7371,.9701,-1.6671; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O C H 2.4900 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1924 GEPOL Volume 1668.9681 GEPOL Surface-area 961.9608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 2.4s) Overall time for CPCM initialization 2.4s -1166.10126266 1425.82939296 -2591.93065562 -4428.23352678 1836.30287115 -0.03510498 -2327.94470538 1161.84344272 2.00366471 68.000122377303 68.000122377303 136.000244754607 -92.028616392060 0 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 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84.6223 84.7107 84.9961 85.0362 85.4371 85.4679 85.5153 85.9168 86.1694 86.2899 86.4014 86.5479 86.6744 86.9788 87.2220 87.3619 87.4745 87.8773 88.2498 88.4087 88.5601 88.6364 88.9084 89.0030 89.1605 89.2282 89.2747 89.6426 89.8315 90.1384 90.2723 90.5736 90.8782 91.0652 91.5125 91.6986 92.0711 92.1595 92.4220 92.5420 92.6255 92.7886 93.4375 93.5074 93.6262 93.8836 93.9224 94.1343 94.3738 94.5531 94.6302 94.8131 94.9911 95.0717 95.6937 95.8756 96.2145 96.4260 96.4984 97.1925 97.4272 97.5238 97.6774 97.9758 98.2495 98.4865 98.8094 98.8952 99.0693 99.4118 99.4625 99.9567 100.0926 100.3676 100.4315 100.6530 101.0548 101.3129 101.3637 101.9882 102.1749 102.3391 102.8005 103.2762 103.3922 103.4470 103.7104 104.0662 104.2028 104.3097 104.6412 104.7606 104.9516 105.1804 105.6555 106.0452 106.2294 106.3905 106.5588 106.8108 107.1383 107.4344 107.6300 107.8448 108.0984 108.5441 108.7544 108.9592 109.0393 109.4943 110.0348 110.1696 110.2428 110.4906 110.9164 111.4722 111.6012 111.9034 111.9432 112.1392 112.2974 112.5263 113.2162 113.2603 113.4769 113.6251 113.7238 113.8300 114.0905 114.4198 114.5090 115.1443 115.3575 115.5889 115.8081 116.1980 116.4230 116.4771 116.5502 116.6448 116.8656 116.9108 117.1903 117.4409 117.8069 117.9334 118.2707 118.4942 118.7062 119.0284 119.1131 119.3123 119.8372 120.0365 120.1887 120.4732 120.7846 120.8865 121.1989 121.7708 121.8749 122.2022 122.2128 122.8305 123.2074 123.4798 123.7836 124.0057 124.3617 125.0450 125.3212 126.5450 126.5999 127.0971 127.5245 127.6856 128.1073 128.7459 129.0287 129.4609 129.6671 129.8418 130.2106 130.4749 130.7029 130.8808 131.1780 131.3154 131.7055 132.1967 132.4369 132.9090 133.0962 133.3011 133.9168 134.1485 134.2830 134.5269 134.5921 135.0860 135.2817 135.3652 136.0986 136.5646 137.1792 137.8120 138.1019 139.2122 139.5466 139.8579 140.8542 141.0898 141.5207 141.7806 141.8970 142.0880 142.2947 142.4651 142.5053 142.7420 143.2753 143.5722 143.6086 143.7844 144.2826 144.6879 144.7945 145.3777 145.6786 145.9174 146.3140 146.4547 146.7331 146.9677 147.2435 147.4520 147.6756 147.8793 148.3070 148.3605 148.6694 149.0496 149.3694 149.7249 150.1339 150.2436 150.8810 150.8980 151.0579 151.1357 151.5553 151.8869 152.1601 152.3939 152.4220 152.7526 152.9911 153.3861 153.8630 154.3323 154.4602 154.6569 155.0517 155.8759 155.9762 156.5037 156.7517 157.2904 157.4489 157.8021 158.0085 158.2298 158.6017 159.3638 159.6539 159.9346 161.1706 163.6065 164.2059 164.7028 166.0073 168.5266 170.3167 173.7022 173.8746 174.8722 175.6910 177.5707 178.5671 178.7469 181.3670 183.8045 184.6144 185.1261 185.7326 186.4763 186.8038 188.2933 189.2943 189.5873 190.2482 190.2834 191.9001 193.2521 193.6685 195.5026 200.3407 200.6744 205.9263 206.7015 212.8082 217.8282 258.3746 263.4365 274.4285 612.9961 619.4752 627.2762 629.3939 632.5953 635.5211 636.4765 638.4723 640.8986 646.1343 647.6215 650.9413 655.8316 1191.0179 1196.9119 1206.0321 1209.2620 -0.0000000 0 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 S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.898119 -0.351082 -0.319291 -0.513430 -0.522906 0.237248 -0.086230 0.059213 0.160283 -0.322380 -0.322666 -0.192592 -0.240766 0.178340 -0.128533 -0.107088 -0.259656 0.088039 0.097411 0.108252 0.102660 0.096875 0.108941 0.099760 0.096834 0.162999 0.147990 0.150809 0.131726 0.131542 0.103377 0.103056 0.103148 0 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 S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 15.1019 8.3511 8.3193 8.5134 8.5229 5.7628 6.0862 5.9408 5.8397 6.3224 6.3227 6.1926 6.2408 5.8217 6.1285 6.1071 6.2597 0.9120 0.9026 0.8917 0.8973 0.9031 0.8911 0.9002 0.9032 0.8370 0.8520 0.8492 0.8683 0.8685 0.8966 0.8969 0.8969 16.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.8586 1.1378 0.7553 0.9486 0.9750 0.9144 0.8980 1.2838 1.3142 0.9953 0.9841 1.4079 0.9817 0.9935 0.9908 0.9924 0.9898 0.9861 1.4648 0.9470 1.4205 0.9853 1.4366 0.9822 0.9405 0.9563 0.9537 0.9802 0.9865 0.9879 0 2 0 3 0 4 0 15 1 7 1 8 2 13 5 6 5 7 5 9 5 10 6 8 6 11 7 17 7 18 8 12 9 19 9 20 9 21 10 22 10 23 10 24 11 13 11 25 12 14 12 26 13 14 14 27 15 16 15 28 15 29 16 30 16 31 16 32 -0.015838421 -1166.117101078435 12.13660 -10.10905 2.02755 13.74307 -11.41190 2.33118 -10.99111 9.17493 -1.81618 3.58383 9.10937