Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.0515,-1.2487,1.6022;-2.408,-.0558,.1515;-1.2247,.0428,-.9695;-3.6477,-.3552,-.7965;-2.6739,1.4351,.6218;4.6501,1.6168,.1264;4.6989,-.3084,1.0381;4.1254,.5695,.4348;2.2019,-.9111,-.1024;.092,.167,-.6027;2.7349,.3725,.0709;.8566,-.9761,-.4531;.6356,1.428,-.4194;1.9727,1.5233,-.0954;2.9519,-2.2016,.0376;-3.8043,-1.6242,-1.4463;-3.0406,2.4825,-.2946;.4017,-1.9435,-.6201;.0355,2.3198,-.5397;2.4106,2.5002,.0487;2.3429,-3.0166,-.3484;3.893,-2.2012,-.511;3.1771,-2.424,1.0798;-3.0749,-1.7416,-2.2468;-4.8056,-1.6379,-1.8671;-3.702,-2.4441,-.7354;-2.8411,3.421,.2149;-4.1005,2.4208,-.5348;-2.4544,2.4478,-1.2123; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1544.8918174751 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 5.750e-06 Time for diagonalization 0.291 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.447 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.0515,-1.2487,1.6022;-2.408,-.0558,.1515;-1.2247,.0428,-.9695;-3.6477,-.3552,-.7965;-2.6739,1.4351,.6218;4.6501,1.6168,.1264;4.6989,-.3084,1.0381;4.1254,.5695,.4348;2.2019,-.9111,-.1024;.092,.167,-.6027;2.7349,.3725,.0709;.8566,-.9761,-.4531;.6356,1.428,-.4194;1.9727,1.5233,-.0954;2.9519,-2.2016,.0376;-3.8043,-1.6242,-1.4463;-3.0406,2.4825,-.2946;.4017,-1.9435,-.6201;.0355,2.3198,-.5397;2.4106,2.5002,.0487;2.3429,-3.0166,-.3484;3.893,-2.2012,-.511;3.1771,-2.424,1.0798;-3.0749,-1.7416,-2.2468;-4.8056,-1.6379,-1.8671;-3.702,-2.4441,-.7354;-2.8411,3.421,.2149;-4.1005,2.4208,-.5348;-2.4544,2.4478,-1.2123; 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" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.0515,-1.2487,1.6022;-2.408,-.0558,.1515;-1.2247,.0428,-.9695;-3.6477,-.3552,-.7965;-2.6739,1.4351,.6218;4.6501,1.6168,.1264;4.6989,-.3084,1.0381;4.1254,.5695,.4348;2.2019,-.9111,-.1024;.092,.167,-.6027;2.7349,.3725,.0709;.8566,-.9761,-.4531;.6356,1.428,-.4194;1.9727,1.5233,-.0954;2.9519,-2.2016,.0376;-3.8043,-1.6242,-1.4463;-3.0406,2.4825,-.2946;.4017,-1.9435,-.6201;.0355,2.3198,-.5397;2.4106,2.5002,.0487;2.3429,-3.0166,-.3484;3.893,-2.2012,-.511;3.1771,-2.424,1.0798;-3.0749,-1.7416,-2.2468;-4.8056,-1.6379,-1.8671;-3.702,-2.4441,-.7354;-2.8411,3.421,.2149;-4.1005,2.4208,-.5348;-2.4544,2.4478,-1.2123; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 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 1760 GEPOL Volume 1784.2349 GEPOL Surface-area 1022.6389 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71152566 1544.89181748 -3065.60334314 -5160.17516042 2094.57181728 -0.03121794 -3036.82135989 1516.10983423 2.00303520 72.000043049841 72.000043049841 144.000086099682 -108.015643316320 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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104.2471 104.5189 105.1550 105.7620 106.1044 106.3242 106.3687 106.5434 106.8578 107.0047 107.1723 107.4862 107.7449 107.8071 108.8016 109.0904 109.1754 109.6279 109.8373 110.6679 111.1610 111.2838 111.7490 112.1031 112.2814 112.5854 112.7404 113.0116 113.0478 113.3194 113.7174 113.9417 114.1496 114.2648 114.5712 115.2277 115.4399 115.9228 116.2331 116.6690 116.7884 116.9557 117.0903 117.3498 117.5669 117.8641 117.9133 118.4110 118.5212 118.9945 119.3024 119.4489 119.7988 120.1220 120.3657 121.5840 122.0161 123.0276 123.5984 124.1691 124.6188 124.8059 125.4057 125.8673 125.9444 126.1992 126.6808 126.8332 127.1494 127.3857 127.6532 128.1522 129.0611 129.8744 130.8437 131.1454 131.3797 131.7186 131.8837 132.4063 132.4800 132.7737 133.2158 133.7167 134.3025 134.3984 135.7925 136.4807 136.7076 136.7757 137.1295 137.2682 137.4700 137.8674 138.4015 138.6499 139.1057 139.5468 139.9467 140.3268 140.9289 140.9827 141.2824 141.7244 142.0094 142.1947 142.3857 142.6295 142.9746 143.5623 143.6390 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