Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 29 30 31 32 33 34 35 36 37 38 39 40 41 F N N N N N C C C C 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 H H H H 1 2 2 2 2 2 3 3 3 3 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 4 4 4 4 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:5.4861,-1.0663,.3902;-.1268,-.1394,.5807;2.0264,-.8502,.3827;1.3483,1.2156,-.5566;3.5904,.4733,-.7848;2.8979,2.463,-1.6699;-1.6161,1.3878,1.8862;-1.243,.7663,.5231;-3.109,1.7213,1.743;-2.5325,.1177,.0864;-3.6002,.6753,.7834;-.7385,2.554,2.2949;-2.733,-.8654,-.8645;-4.8881,.2398,.527;-4.0284,-1.3168,-1.1311;-5.0913,-.7546,-.4267;1.1078,.0997,.1208;-4.2585,-2.3864,-2.1586;3.2253,-.5946,-.1017;2.601,1.3587,-.9856;4.2613,-1.6659,.1127;4.4011,-2.5441,-1.1089;-1.5266,.5911,2.6341;-.9845,1.5616,-.18;-3.237,2.7219,1.3148;-3.635,1.7152,2.6988;-1.0449,2.9587,3.2606;-.7933,3.3624,1.5628;.3075,2.2561,2.3866;-.2405,-.9766,1.1329;-1.8945,-1.2949,-1.4021;-5.7324,.655,1.0642;-3.95,-2.0559,-3.152;-3.6859,-3.2872,-1.9327;-5.3094,-2.6672,-2.2167;3.9813,-2.2644,.9809;3.4509,-3.0281,-1.3336;5.1393,-3.3273,-.9369;4.7016,-1.9645,-1.9818;3.829,2.6094,-2.0189;2.1917,3.1542,-1.8545;-6.0981,-1.1045,-.6219; 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 1298 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 962 ENuc 1765.0807101245 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 5.172e-06 Time for diagonalization 0.381 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.597 sec 9 7 7 7 7 7 6 6 6 6 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 1 1 1 1 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:5.4861,-1.0663,.3902;-.1268,-.1394,.5807;2.0264,-.8502,.3827;1.3483,1.2156,-.5566;3.5904,.4733,-.7848;2.8979,2.463,-1.6699;-1.6161,1.3878,1.8862;-1.243,.7663,.5231;-3.109,1.7213,1.743;-2.5325,.1177,.0864;-3.6002,.6753,.7834;-.7385,2.554,2.2949;-2.733,-.8654,-.8645;-4.8881,.2398,.527;-4.0284,-1.3168,-1.1311;-5.0913,-.7546,-.4267;1.1078,.0997,.1208;-4.2585,-2.3864,-2.1586;3.2253,-.5946,-.1017;2.601,1.3587,-.9856;4.2613,-1.6659,.1127;4.4011,-2.5441,-1.1089;-1.5266,.5911,2.6341;-.9845,1.5616,-.18;-3.237,2.7219,1.3148;-3.635,1.7152,2.6988;-1.0449,2.9587,3.2606;-.7933,3.3624,1.5628;.3075,2.2561,2.3866;-.2405,-.9766,1.1329;-1.8945,-1.2949,-1.4021;-5.7324,.655,1.0642;-3.95,-2.0559,-3.152;-3.6859,-3.2872,-1.9327;-5.3094,-2.6672,-2.2167;3.9813,-2.2644,.9809;3.4509,-3.0281,-1.3336;5.1393,-3.3273,-.9369;4.7016,-1.9645,-1.9818;3.829,2.6094,-2.0189;2.1917,3.1542,-1.8545;-6.0981,-1.1045,-.6219; 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" 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:5.4861,-1.0663,.3902;-.1268,-.1394,.5807;2.0264,-.8502,.3827;1.3483,1.2156,-.5566;3.5904,.4733,-.7848;2.8979,2.463,-1.6699;-1.6161,1.3878,1.8862;-1.243,.7663,.5231;-3.109,1.7213,1.743;-2.5325,.1177,.0864;-3.6002,.6753,.7834;-.7385,2.554,2.2949;-2.733,-.8654,-.8645;-4.8881,.2398,.527;-4.0284,-1.3168,-1.1311;-5.0913,-.7546,-.4267;1.1078,.0997,.1208;-4.2585,-2.3864,-2.1586;3.2253,-.5946,-.1017;2.601,1.3587,-.9856;4.2613,-1.6659,.1127;4.4011,-2.5441,-1.1089;-1.5266,.5911,2.6341;-.9845,1.5616,-.18;-3.237,2.7219,1.3148;-3.635,1.7152,2.6988;-1.0449,2.9587,3.2606;-.7933,3.3624,1.5628;.3075,2.2561,2.3866;-.2405,-.9766,1.1329;-1.8945,-1.2949,-1.4021;-5.7324,.655,1.0642;-3.95,-2.0559,-3.152;-3.6859,-3.2872,-1.9327;-5.3094,-2.6672,-2.2167;3.9813,-2.2644,.9809;3.4509,-3.0281,-1.3336;5.1393,-3.3273,-.9369;4.7016,-1.9645,-1.9818;3.829,2.6094,-2.0189;2.1917,3.1542,-1.8545;-6.0981,-1.1045,-.6219; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F N C H 1.7300 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 2411 GEPOL Volume 2119.4224 GEPOL Surface-area 1206.7252 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -995.53371974 1765.08071012 -2760.61442986 -4860.81568648 2100.20125662 -0.03206080 -1986.76449460 991.23077487 2.00434101 80.000013768218 80.000013768218 160.000027536436 -96.221118719849 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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12.9025 13.0688 13.1312 13.2567 13.2730 13.3533 13.3772 13.6553 13.7620 13.9667 13.9950 14.0796 14.2013 14.2808 14.3579 14.5093 14.5634 14.6245 14.7153 14.7440 14.8390 15.0175 15.0374 15.1207 15.2988 15.3318 15.4216 15.6536 15.6893 15.7311 15.7940 15.8888 15.9967 16.0770 16.2160 16.5150 16.7473 16.9282 17.0046 17.1043 17.1884 17.3641 17.4400 17.6119 17.7546 17.8201 18.0213 18.3435 18.5775 18.8986 18.9452 19.0752 19.2698 19.3857 19.5433 19.7374 19.8987 20.0561 20.2044 20.3083 20.4110 20.5987 20.8521 20.9373 21.0583 21.1911 21.2589 21.4988 21.7917 21.9639 22.1186 22.2017 22.4076 22.5198 22.6412 22.9697 23.1330 23.2069 23.4237 23.5915 23.7007 24.0189 24.2632 24.4373 24.7019 24.8450 24.8722 24.9560 25.0341 25.2179 25.4640 25.5424 25.7331 25.8909 26.0894 26.4660 26.6006 26.7449 26.8588 27.0005 27.0394 27.1137 27.2751 27.3811 27.7921 27.8418 28.0043 28.0385 28.2672 28.3595 28.4321 28.5165 28.6846 28.9029 29.2887 29.4045 29.5045 29.7929 30.0268 30.0742 30.1426 30.2820 30.5331 30.7406 30.7946 31.0121 31.2018 31.4691 31.5873 31.6943 31.8610 31.9429 32.2707 32.4956 32.5852 32.7355 32.8552 33.2008 33.2267 33.3897 33.5464 33.6943 34.1038 34.3484 34.4564 34.6724 34.8435 35.0614 35.3256 35.5520 35.5927 35.8113 36.0592 36.2054 36.3259 36.5345 36.8179 36.9205 37.0935 37.2638 37.4737 37.4955 37.6754 37.8235 37.9760 38.0193 38.2825 38.4887 38.6021 38.7155 38.9106 39.1810 39.4681 39.5551 39.7692 39.7801 39.9299 40.0795 40.2253 40.3813 40.6119 40.6434 40.8225 40.9430 41.0047 41.2503 41.3047 41.4978 41.5306 41.7181 41.9445 41.9655 42.2211 42.3357 42.4596 42.5317 42.8107 42.8255 42.9453 43.1178 43.2892 43.5125 43.6469 43.7982 43.9447 44.0261 44.1728 44.2875 44.6007 44.7775 44.8435 44.9554 45.1784 45.2293 45.5132 45.7554 46.0062 46.1254 46.2029 46.2378 46.4781 46.5792 46.7679 46.9479 47.0541 47.2307 47.5286 47.6086 47.6881 47.8472 48.0683 48.3099 48.4221 48.5681 48.7761 49.0856 49.2010 49.4414 49.6670 50.2369 50.2783 50.6188 50.9006 50.9771 51.2465 51.4090 51.5830 51.7553 52.0606 52.4048 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104.1987 104.2333 104.4004 104.8558 104.9722 105.2447 105.3478 105.4090 105.5802 105.6185 105.9557 105.9973 106.1533 106.3854 106.3995 106.6487 106.8275 107.0580 107.2346 107.4427 107.5416 107.9303 108.0195 108.1664 108.3128 108.4173 108.5512 108.8506 109.1480 109.4219 109.5522 109.5901 109.8362 109.9704 110.0159 110.2682 110.4716 110.6318 110.6669 110.9485 110.9944 111.2382 111.4402 111.5238 111.7507 111.9558 112.1325 112.3071 112.4069 112.5911 112.6066 112.9401 113.0510 113.1683 113.3756 113.4276 113.7494 113.9413 113.9793 114.0524 114.1547 114.2422 114.5961 114.8878 115.0376 115.1718 115.2914 115.4181 115.4990 115.5100 115.9104 116.0150 116.1038 116.4435 116.5075 116.8342 117.1870 117.2569 117.4834 117.7251 118.0579 118.1853 118.5343 118.6040 118.8375 118.9530 119.3237 119.4502 119.5581 119.9898 120.1698 120.2094 120.4097 120.7211 120.8983 120.9461 121.0435 121.5407 121.8060 121.8873 122.0890 122.1789 122.6184 122.7489 123.0835 123.3767 123.5143 123.9437 123.9459 124.0963 124.2129 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